Gaussian 09 GINC-KIMIK2027 CBGUSER 000082925 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 300.0439999999998 0 1 AuxInfo=1/0/N:14,15,18,9,10,11,16,8,12,13,17,7,1,5,6,2,3,4/E:(1,2)(4,5)(9,10)(14,15)(16,17)/CRV:3.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35BrO1O1O1NNCCCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s2s5s7;s3s6s7;s9;s10;s1s11;s4s5s6;s16;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s5;s6;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7068.inp" -scrdir="/scratch/" chk=000082925.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000082925 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 79 16 16 16 14 14 12 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 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 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 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 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 R32 R33 R34 R35 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 18 18 16 12 13 17 12 17 32 13 17 33 8 11 12 13 9 10 19 14 20 21 15 22 23 16 24 25 26 27 28 29 30 31 18 34 35 1.8726 1.2309 1.2308 1.2322 1.3868 1.3897 1.0162 1.387 1.3897 1.0162 1.5357 1.5391 1.5254 1.5254 1.5432 1.543 1.0957 1.5224 1.0959 1.0956 1.5225 1.0883 1.0852 1.4985 1.0959 1.1016 1.0922 1.0993 1.0902 1.0957 1.0945 1.094 1.3398 1.0852 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 12 17 13 13 17 8 8 8 11 11 12 7 7 7 9 9 10 8 8 8 14 14 20 8 8 8 15 15 22 7 7 7 16 16 24 2 2 5 3 3 6 9 9 9 26 26 27 10 10 10 29 29 30 1 1 11 4 4 5 16 16 34 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 17 32 32 17 33 33 11 12 13 12 13 13 9 10 19 10 19 19 14 20 21 20 21 21 15 22 23 22 23 23 16 24 25 24 25 25 5 7 7 6 7 7 26 27 28 27 28 28 29 30 31 30 31 31 11 18 18 5 6 6 34 35 35 126.9173 116.54 116.3232 126.9162 116.5215 116.346 109.2934 109.5259 109.5164 107.0296 107.0261 114.3065 111.5669 111.5606 111.1331 109.032 104.9269 108.3583 113.8592 109.5971 111.9463 105.609 109.3456 106.002 113.8732 112.7951 115.4897 106.4803 102.3968 104.7322 112.1259 113.5164 108.563 112.0687 107.4706 102.4044 122.305 122.8784 114.7172 122.3006 122.8828 114.7162 112.7924 107.0447 114.2909 104.1855 113.9058 103.3431 109.8526 111.2816 112.1228 107.5883 106.75 109.0442 115.7628 121.3011 122.8759 122.4215 122.4102 115.1218 121.5706 121.5894 116.8327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 17 17 32 32 12 12 32 32 17 17 33 33 13 13 33 33 11 11 11 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 11 11 13 13 8 8 11 11 12 12 7 7 7 10 10 10 19 19 19 7 7 7 9 9 9 19 19 19 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 7 7 24 24 25 25 1 1 11 11 5 5 5 5 5 5 5 5 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 9 10 19 9 10 19 9 10 19 16 24 25 16 24 25 16 24 25 2 5 2 5 2 5 3 6 3 6 3 6 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 18 1 18 1 18 34 35 34 35 -169.2337 14.2964 5.1528 -171.3171 179.7302 2.1555 5.3331 -172.2416 169.2863 -14.26 -5.1418 171.3119 -179.7504 -2.1753 -5.3138 172.2613 178.0675 55.8451 -65.206 61.1075 -61.1149 177.8339 -64.9821 172.7955 51.7443 64.6493 -63.6119 -176.7692 -176.823 54.9158 -58.2415 -53.8651 177.8736 64.7164 30.9356 -152.6172 -87.4409 89.0063 154.2415 -29.3114 -30.964 152.6054 87.4054 -89.0252 -154.2749 29.2945 59.589 177.6084 -65.073 -176.7454 -58.7259 58.5927 -60.8478 57.1717 174.4903 177.1151 -61.3842 59.0104 53.4457 174.9463 -64.659 -60.2304 61.2703 -178.3351 55.5166 169.5243 -76.6974 -64.7717 49.2359 163.0143 -178.44 -64.4323 49.3461 168.5027 49.4628 -72.9727 43.559 -75.4808 162.0836 -66.108 174.8521 52.4165 -94.842 87.9509 34.1802 -143.0269 145.933 -31.2741 1.6825 -177.305 178.7387 -0.2489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 10011 NPrTT= 50184 LenC2= 9473 LenP2D= 31675. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 1.24D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00240 0.00336 0.00387 0.00430 0.00559 0.00758 0.01141 0.01586 0.01728 0.01775 0.01848 0.01862 0.02186 0.02836 0.02896 0.02945 0.03107 0.03378 0.03576 0.03781 0.04616 0.04714 0.04769 0.05047 0.05187 0.05195 0.05426 0.05484 0.05664 0.05677 0.06000 0.06335 0.08162 0.09198 0.09818 0.10174 0.12184 0.12854 0.13507 0.15718 0.15826 0.15925 0.15957 0.15982 0.15993 0.15999 0.16008 0.16046 0.16099 0.16131 0.18348 0.18502 0.19969 0.21591 0.22559 0.23260 0.23479 0.24146 0.24973 0.25104 0.25270 0.26166 0.26829 0.27402 0.28849 0.29349 0.29949 0.30235 0.31072 0.31714 0.33120 0.33580 0.33666 0.34026 0.34148 0.34193 0.34260 0.34266 0.34417 0.34514 0.34653 0.34780 0.35334 0.35385 0.35415 0.36594 0.38843 0.44164 0.44748 0.44948 0.44984 0.47141 0.47374 0.53180 0.57605 0.88043 0.90360 0.90728 RFO step: Lambda=-1.15571183D-07. 1 2 3 0.00133632 0.00000175 0.00000000 0.00000170 0.00000072 0.00000072 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 R32 R33 R34 R35 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.73639 2.37675 2.37045 2.37285 2.66437 2.65899 1.93839 2.67017 2.65171 1.93798 2.99571 3.03758 2.91622 2.91723 2.95272 2.94106 2.09359 2.92063 2.08873 2.09427 2.92216 2.08672 2.08842 2.85737 2.08393 2.09369 2.08695 2.08911 2.09081 2.08896 2.09154 2.08723 2.55632 2.06423 2.07373 2.23207 2.03424 2.01688 2.22194 2.03365 2.02118 2.01415 1.93615 1.90429 1.78657 1.83376 1.98718 1.95317 1.99959 1.82445 1.90690 1.88897 1.88505 2.05547 1.85984 1.89743 1.87659 1.91457 1.84843 1.97287 1.92197 1.91114 1.86328 1.92656 1.86451 2.06193 1.86869 1.87038 1.94270 1.84865 1.86082 2.08217 2.15393 2.04479 2.08523 2.15237 2.04259 1.94765 1.91622 1.97041 1.88577 1.88110 1.85869 1.92369 1.93606 1.96508 1.88002 1.87124 1.88451 2.03919 2.05926 2.18360 2.14289 2.15030 1.98991 2.14164 2.09030 2.05123 -3.13173 0.08015 0.01314 -3.05817 -3.10876 0.04580 0.02959 -3.09904 2.97780 -0.24400 -0.03637 3.02501 -3.08551 0.04306 -0.07056 3.05801 2.91773 0.73467 -1.32500 0.89643 -1.28664 2.93688 -1.30643 2.79369 0.73403 1.31834 -0.89010 -2.88108 -2.86003 1.21472 -0.77627 -0.77966 -2.98810 1.30410 0.79447 -2.42056 -1.36353 1.70463 2.95050 -0.26453 -0.71481 2.51036 1.45449 -1.60352 -2.88803 0.33714 0.97721 3.08499 -1.21300 -3.07254 -0.96476 1.02044 -1.02397 1.08380 3.06900 -2.90336 -0.82107 1.22414 1.17264 -3.02826 -0.98304 -0.87838 1.20390 -3.03407 0.92583 3.01619 -1.19607 -1.17323 0.91713 2.98806 3.10760 -1.08523 0.98570 3.04097 0.96032 -1.15377 0.92515 -1.15550 3.01359 -1.09505 3.10748 0.99338 -1.37391 1.81978 0.79841 -2.29108 2.81420 -0.27529 0.02814 -3.12115 3.11709 -0.03220 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00007 0.00005 -0.00003 -0.00002 0.00001 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 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0.00000 -0.00002 -0.00007 -0.00011 0.00004 0.00008 0.00004 0.00002 -0.00033 0.00002 0.00027 0.00003 -0.00004 0.00002 -0.00006 -0.00001 0.00007 0.00188 0.00163 0.00055 0.00030 -0.00050 -0.00138 0.00081 -0.00007 0.00014 -0.00002 0.00006 -0.00010 -0.00038 0.00051 -0.00029 0.00060 -0.00032 -0.00010 -0.00027 -0.00008 0.00013 -0.00004 -0.00042 -0.00021 -0.00038 0.00011 -0.00011 -0.00016 0.00005 -0.00018 -0.00022 0.00007 -0.00016 -0.00020 -0.00157 -0.00130 -0.00147 -0.00121 -0.00123 -0.00097 0.00038 0.00055 0.00036 0.00052 0.00008 0.00025 -0.00018 -0.00014 -0.00017 -0.00029 -0.00025 -0.00028 -0.00019 -0.00015 -0.00018 0.00171 0.00168 0.00165 0.00193 0.00190 0.00187 0.00185 0.00181 0.00179 0.00056 0.00052 0.00044 0.00058 0.00054 0.00046 0.00050 0.00046 0.00038 0.00241 0.00243 0.00245 0.00232 0.00233 0.00235 0.00243 0.00245 0.00247 -0.00091 -0.00004 -0.00081 0.00006 -0.00048 0.00039 0.00032 0.00076 -0.00057 -0.00013 3.73670 2.37675 2.37047 2.37283 2.66442 2.65898 1.93837 2.67012 2.65175 1.93798 2.99548 3.03795 2.91602 2.91699 2.95279 2.94093 2.09353 2.92059 2.08872 2.09425 2.92212 2.08679 2.08844 2.85713 2.08390 2.09375 2.08694 2.08917 2.09080 2.08897 2.09151 2.08724 2.55624 2.06422 2.07373 2.23198 2.03428 2.01693 2.22199 2.03368 2.02110 2.01415 1.93622 1.90441 1.78635 1.83361 1.98734 1.95304 1.99965 1.82448 1.90679 1.88904 1.88515 2.05548 1.85979 1.89736 1.87664 1.91461 1.84845 1.97276 1.92213 1.91117 1.86322 1.92665 1.86440 2.06168 1.86872 1.87013 1.94299 1.84871 1.86095 2.08229 2.15392 2.04469 2.08525 2.15249 2.04245 1.94773 1.91606 1.97050 1.88577 1.88110 1.85866 1.92362 1.93595 1.96512 1.88009 1.87128 1.88453 2.03887 2.05928 2.18387 2.14293 2.15026 1.98993 2.14158 2.09029 2.05129 -3.12985 0.08178 0.01369 -3.05787 -3.10926 0.04441 0.03040 -3.09911 2.97794 -0.24402 -0.03631 3.02491 -3.08589 0.04357 -0.07084 3.05861 2.91742 0.73457 -1.32527 0.89635 -1.28651 2.93685 -1.30685 2.79348 0.73365 1.31845 -0.89021 -2.88124 -2.85998 1.21454 -0.77649 -0.77959 -2.98826 1.30390 0.79290 -2.42186 -1.36500 1.70342 2.94926 -0.26550 -0.71443 2.51091 1.45485 -1.60300 -2.88795 0.33739 0.97704 3.08485 -1.21317 -3.07282 -0.96501 1.02016 -1.02416 1.08365 3.06882 -2.90165 -0.81940 1.22580 1.17458 -3.02636 -0.98117 -0.87654 1.20571 -3.03228 0.92640 3.01671 -1.19563 -1.17265 0.91766 2.98851 3.10810 -1.08477 0.98608 3.04338 0.96274 -1.15133 0.92747 -1.15317 3.01594 -1.09262 3.10992 0.99585 -1.37482 1.81974 0.79759 -2.29103 2.81372 -0.27490 0.02846 -3.12039 3.11652 -0.03233 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.008161 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.004926e-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 R32 R33 R34 R35 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 18 18 16 12 13 17 12 17 32 13 17 33 8 11 12 13 9 10 19 14 20 21 15 22 23 16 24 25 26 27 28 29 30 31 18 34 35 1.9772 1.2577 1.2544 1.2557 1.4099 1.4071 1.0258 1.413 1.4032 1.0255 1.5853 1.6074 1.5432 1.5437 1.5625 1.5563 1.1079 1.5455 1.1053 1.1082 1.5463 1.1042 1.1051 1.5121 1.1028 1.1079 1.1044 1.1055 1.1064 1.1054 1.1068 1.1045 1.3527 1.0923 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 12 12 17 13 13 17 8 8 8 11 11 12 7 7 7 9 9 10 8 8 8 14 14 20 8 8 8 15 15 22 7 7 7 16 16 24 2 2 5 3 3 6 9 9 9 26 26 27 10 10 10 29 29 30 1 1 11 4 4 5 16 16 34 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 17 32 32 17 33 33 11 12 13 12 13 13 9 10 19 10 19 19 14 20 21 20 21 21 15 22 23 22 23 23 16 24 25 24 25 25 5 7 7 6 7 7 26 27 28 27 28 28 29 30 31 30 31 31 11 18 18 5 6 6 34 35 35 127.8882 116.5531 115.5585 127.3076 116.5196 115.805 115.4023 110.9334 109.1076 102.3628 105.0669 113.8571 111.9082 114.5681 104.5334 109.2575 108.2297 108.0054 117.7696 106.5608 108.715 107.5206 109.6967 105.9071 113.0372 110.1206 109.5002 106.7582 110.3836 106.8286 118.1398 107.0683 107.1651 111.3087 105.9196 106.617 119.2998 123.4109 117.1577 119.4749 123.322 117.032 111.5921 109.7913 112.8964 108.0464 107.7789 106.4949 110.2191 110.9281 112.591 107.7169 107.2142 107.9743 116.8373 117.9872 125.1113 122.7788 123.2033 114.0136 122.7067 119.7652 117.5267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 17 17 32 32 12 12 32 32 17 17 33 33 13 13 33 33 11 11 11 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 11 11 13 13 8 8 11 11 12 12 7 7 7 10 10 10 19 19 19 7 7 7 9 9 9 19 19 19 8 8 8 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 7 7 24 24 25 25 1 1 11 5 5 5 5 5 5 5 5 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 16 16 16 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 9 10 19 9 10 19 9 10 19 16 24 25 16 24 25 16 24 25 2 5 2 5 2 5 3 6 3 6 3 6 14 20 21 14 20 21 14 20 21 15 22 23 15 22 23 15 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 18 1 18 1 18 34 35 34 -179.435 4.5922 0.7527 -175.2202 -178.1188 2.6239 1.6952 -177.5621 170.6155 -13.9804 -2.0837 173.3204 -176.7866 2.4671 -4.0426 175.2111 167.1739 42.0933 -75.9167 51.3616 -73.719 168.271 -74.8527 160.0667 42.0567 75.5354 -50.999 -165.074 -163.8674 69.5982 -44.4768 -44.6711 -171.2055 74.7195 45.5199 -138.6877 -78.1243 97.6681 169.051 -15.1566 -40.9554 143.8333 83.3362 -91.8751 -165.472 19.3166 55.9902 176.7567 -69.4998 -176.0434 -55.2768 58.4666 -58.6694 62.0971 175.8406 -166.3501 -47.044 70.1383 67.1875 -173.5064 -56.3241 -50.3277 68.9783 -173.8394 53.0462 172.8149 -68.5296 -67.2212 52.5474 171.2029 178.0523 -62.1791 56.4765 174.235 55.0222 -66.1064 53.0074 -66.2053 172.6661 -62.742 178.0453 56.9167 -78.7193 104.2658 45.7455 -131.2694 161.2419 -15.773 1.6124 -178.8285 178.596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 300.0439999999998 AuxInfo=1/0/N:14,15,18,9,10,11,16,8,12,13,17,7,1,5,6,2,3,4/E:(1,2)(4,5)(9,10)(14,15)(16,17)/CRV:3.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35BrO1O1O1NNCCCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s2s5s7;s3s6s7;s9;s10;s1s11;s4s5s6;s16;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s5;s6;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342305 0.000000 4.191238 4.695840 0.000000 7.355606 4.588780 4.588651 0.000000 5.952163 2.294087 4.034580 2.299057 0.000000 5.472695 4.034568 2.294061 2.298898 2.345697 0.000000 3.694222 2.424966 2.424942 4.115580 2.453419 2.453542 0.000000 3.404515 2.814945 2.814920 5.495268 3.711703 3.711683 1.535666 0.000000 4.833860 3.160471 3.231895 5.689745 4.025608 4.053579 2.545977 1.543203 0.000000 3.421445 2.705076 4.297536 6.457800 4.372201 4.968618 2.545703 1.542988 2.513017 0.000000 2.862054 3.176655 3.176287 4.663565 3.197168 3.197401 1.539139 2.507810 3.893217 2.940641 0.000000 4.959836 1.230873 3.681148 3.596003 1.386817 2.817017 1.525412 2.500210 2.993219 2.993055 2.463945 0.000000 4.314090 3.681132 1.230757 3.596008 2.817056 1.386953 1.525440 2.500086 3.034311 3.878745 2.463911 2.563095 0.000000 5.507783 4.175849 2.624589 5.347400 4.262951 3.591684 3.063080 2.569005 1.522402 3.899800 4.489325 3.645488 2.744047 0.000000 4.072358 3.929250 5.238545 7.828242 5.751105 6.250685 3.920118 2.569105 2.955599 1.522494 4.375713 4.374012 5.067800 4.370942 0.000000 1.872568 4.556312 2.995792 5.605937 4.503473 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21213 0.79488 0.95157 1.37963 1.35790 0.14945 0.51402 0.52599 0.02080 0.02705 0.02585 1.13248 0.85915 0.97387 0.85238 1.26932 1.06588 1.06246 0.38342 0.26672 0.32326 1.13249 0.85910 0.97349 0.87257 1.27352 1.04535 1.07436 0.38614 0.31026 0.23834 1.13249 0.85920 0.97542 0.83974 1.04251 1.15884 1.19418 0.20247 0.39790 0.40496 1.15913 0.83103 0.83263 0.71009 0.99613 1.07496 1.07866 0.05840 0.29864 0.32708 1.15912 0.83100 0.82915 0.72047 0.99889 1.09898 1.05240 0.05800 0.36384 0.24734 1.17424 0.81378 0.72617 0.56321 0.90642 0.86961 0.86554 0.03614 -0.04934 -0.02575 1.17428 0.81401 0.72053 0.60259 0.84997 0.89666 0.89083 0.03757 0.10193 0.05203 1.17423 0.81416 0.72127 0.63118 0.91673 0.88754 0.88077 0.16223 0.16008 0.09756 1.17418 0.81414 0.72058 0.62536 0.87833 0.92992 0.89320 0.06976 0.18162 0.15493 1.17422 0.81399 0.72162 0.69505 0.92815 0.86945 0.89849 0.25686 0.10819 0.17699 1.17448 0.81388 0.78945 0.23619 0.85507 0.85009 0.80211 0.06281 0.10951 0.15099 1.17445 0.81381 0.78671 0.26495 0.85470 0.78089 0.87366 0.05991 0.17955 0.08332 1.17419 0.81423 0.72261 0.71586 0.90229 0.93737 0.89098 0.20086 0.21537 0.17906 1.17421 0.81430 0.72339 0.69481 0.89154 0.91546 0.91814 0.16628 0.22718 0.22509 1.17448 0.81392 0.75306 0.50986 0.78351 0.91556 0.85410 -0.16831 0.11818 0.20090 1.17438 0.81440 0.79424 0.11125 0.88454 0.82153 0.83153 0.07339 0.17832 0.18738 1.17438 0.81414 0.75326 0.60524 0.93541 0.89774 0.80390 0.19205 0.17008 0.21593 0.51782 0.18187 0.52022 0.24860 0.51959 0.24805 0.52448 0.25826 0.51685 0.18404 0.51122 0.17769 0.51461 0.23184 0.51243 0.22808 0.51668 0.26312 0.52498 0.25591 0.51573 0.26849 0.51692 0.26803 0.51810 0.25599 0.48453 0.14918 0.48483 0.15331 0.51323 0.24287 0.51592 0.24974 0.6022 0.4526 -0.4547 0.8799 -127.9665 -117.0045 -118.8906 2.1373 0.6458 -2.3804 -6.6793 4.2827 2.3966 2.1373 0.6458 -2.3804 37.8946 -32.6830 -5.9663 55.2728 -24.0787 11.6972 45.9619 -21.0016 15.8466 8.2575 -3448.2801 -1930.6968 -1013.1952 117.9494 12.5769 145.8747 78.5747 -63.2211 39.7387 -817.9348 -632.1570 -519.4936 64.4623 -36.0299 44.1801 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 0 0 0 0 300.0439999999998 AuxInfo=1/0/N:14,15,18,9,10,11,16,8,12,13,17,7,1,5,6,2,3,4/E:(1,2)(4,5)(9,10)(14,15)(16,17)/CRV:3.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35BrO1O1O1NNCCCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s2s5s7;s3s6s7;s9;s10;s1s11;s4s5s6;s16;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s5;s6;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.600660 0.000000 3.847185 4.861199 0.000000 7.453518 4.640257 4.638502 0.000000 6.112975 2.303341 4.082746 2.338723 0.000000 5.375468 4.103276 2.305271 2.339971 2.357100 0.000000 3.761180 2.469983 2.466603 4.245433 2.521028 2.522377 0.000000 3.680058 2.994685 2.922845 5.567787 3.759791 3.766717 1.585262 0.000000 5.174787 3.290681 3.597366 5.620490 3.924223 4.127995 2.608245 1.562513 0.000000 3.670336 3.112103 4.316948 6.734941 4.653666 5.114596 2.643267 1.556343 2.543175 0.000000 2.982459 3.089501 3.186892 4.879724 3.312127 3.301633 1.607420 2.698712 4.059775 3.098230 0.000000 5.118615 1.257723 3.757243 3.663280 1.409924 2.849534 1.543197 2.577325 2.994333 3.268954 2.455085 0.000000 4.155863 3.766474 1.254388 3.662122 2.837314 1.412994 1.543730 2.549179 3.205046 3.938029 2.501395 2.586816 0.000000 5.931683 4.184626 3.269539 5.060255 3.969728 3.635973 3.169187 2.660904 1.545530 3.981819 4.748168 3.543559 3.024626 0.000000 4.160462 4.530422 5.154610 8.092255 6.080398 6.344793 4.005829 2.587845 3.120654 1.546341 4.487701 4.728556 5.068700 4.524446 0.000000 1.977210 4.580366 3.048764 5.705708 4.572610 3.837001 2.676316 3.446444 4.913100 3.872623 1.512053 3.865101 2.929384 5.454304 4.953917 0.000000 6.306029 3.636145 3.625146 1.255657 1.407077 1.403225 2.991610 4.326827 4.498954 5.496752 3.737444 2.530698 2.523699 4.111216 6.854068 4.641175 0.000000 2.872209 5.561937 3.425101 5.698773 5.085523 3.978933 3.646673 4.627637 5.992249 5.207030 2.543452 4.710844 3.431398 6.285943 6.276863 1.352747 4.835485 0.000000 3.122972 4.050063 2.425427 6.027713 4.515504 3.941607 2.149863 1.107880 2.179887 2.171532 3.002912 3.476342 2.562259 2.897153 2.736863 3.243231 4.805867 4.345891 0.000000 5.428803 4.149883 4.276588 6.707864 5.018923 5.145466 3.534590 2.155848 1.105306 2.687764 4.841117 4.023363 4.120995 2.153815 2.664363 5.546040 5.594196 6.687726 2.476507 0.000000 5.843550 2.665602 4.417861 5.534563 3.630932 4.453706 2.912340 2.186521 1.108240 2.749381 4.308354 2.713036 3.762057 2.184362 3.481580 5.415989 4.479298 6.515189 3.088854 1.766736 0.000000 2.930555 3.433136 4.456395 6.948067 4.914644 5.288629 2.802143 2.196348 3.507174 1.104247 2.634588 3.549645 4.108747 4.831356 2.143645 3.231003 5.713561 4.580135 2.567817 3.732270 3.733886 0.000000 4.611467 2.478274 5.024850 6.670249 4.424292 5.388520 2.970224 2.189028 2.741068 1.105145 3.474079 3.038815 4.412640 4.233693 2.191567 4.544067 5.489994 5.847852 3.085517 2.976974 2.482091 1.774067 0.000000 3.083615 2.881924 4.115255 5.673887 3.814317 4.281618 2.200105 2.842505 4.224393 2.652019 1.102769 2.718466 3.446646 5.209837 4.047271 2.171239 4.534873 3.319715 3.310812 4.880706 4.318630 1.976793 2.877803 0.000000 3.891509 3.186485 3.693686 4.277982 2.940257 3.136267 2.205109 3.596658 4.774377 4.051307 1.107934 2.499003 2.822475 5.297910 5.510909 2.105428 3.290140 2.611384 3.988010 5.670752 4.876881 3.616477 4.226823 1.772686 0.000000 5.617386 4.980310 2.758441 5.450500 4.618992 3.707622 3.452275 2.905342 2.205563 4.310459 4.900112 4.202522 2.954017 1.104366 4.695498 5.301917 4.510485 6.035024 2.706162 2.558731 3.113279 5.050568 4.804509 5.473762 5.524944 0.000000 6.949700 4.835052 4.316667 5.680210 4.693807 4.556530 4.203775 3.585853 2.183545 4.720625 5.796510 4.361790 4.098259 1.105512 5.064520 6.549607 4.871125 7.390819 3.854238 2.435932 2.533217 5.672871 4.844447 6.186948 6.321754 1.788355 0.000000 6.181323 3.899753 3.141948 3.990371 3.143943 2.820148 2.969001 3.038150 2.223377 4.437375 4.540848 3.077916 2.611786 1.106410 5.263411 5.345587 3.125810 6.029432 3.398785 3.098946 2.544228 5.167530 4.578411 5.127076 4.870822 1.786046 1.772252 0.000000 4.539412 5.018997 6.120833 8.917025 6.804740 7.246783 4.806610 3.538664 4.127934 2.189681 5.033585 5.408990 5.990042 5.583961 1.105430 5.482601 7.680973 6.818457 3.737627 3.674942 4.318273 2.433539 2.552703 4.386804 6.024125 5.797536 6.088710 6.286005 0.000000 3.648774 5.266263 4.850544 8.361237 6.531839 6.399474 4.225665 2.815782 3.491360 2.199735 4.629207 5.239365 5.031941 4.670871 1.106794 4.762472 7.115655 6.011064 2.505843 2.988563 4.126040 2.532313 3.113777 4.351021 5.718545 4.577372 5.273425 5.464569 1.786509 0.000000 5.139426 4.759394 5.526319 8.270967 6.285193 6.629125 4.451043 2.926225 2.866480 2.218859 5.228594 5.004988 5.425607 4.215978 1.104512 5.810715 7.073249 7.111860 3.158989 2.110417 3.150493 3.088109 2.551171 4.866181 6.201499 4.477699 4.529012 5.073852 1.778931 1.788693 0.000000 7.000347 2.490462 5.103817 2.532952 1.025751 3.275514 3.443500 4.574433 4.594018 5.296483 4.115149 2.081600 3.861570 4.672922 6.723304 5.447849 2.068191 5.940353 5.422765 5.655986 4.086145 5.575257 4.877243 4.456645 3.628739 5.437653 5.243716 3.831007 7.371533 7.285727 6.868786 0.000000 5.859913 5.125724 2.494481 2.541408 3.276712 1.025537 3.443428 4.573279 4.874009 5.984674 4.112923 3.873554 2.083822 4.143310 7.125389 4.363842 2.067278 4.245140 4.565658 5.828041 5.298973 6.142427 6.339329 5.153787 3.924052 4.012559 4.995784 3.333406 8.064034 7.067269 7.394801 4.107334 0.000000 2.987745 6.603106 3.961136 6.607723 6.138140 4.828398 4.590474 5.392490 6.767965 5.934153 3.543868 5.755550 4.247847 7.015496 6.830983 2.149422 5.796758 1.092342 4.931296 7.368573 7.388250 5.262450 6.677407 4.229446 3.694994 6.625476 8.113993 6.833237 7.340782 6.413288 7.700643 7.010571 4.935649 0.000000 3.906970 5.506393 3.697595 4.978213 4.673042 3.604523 3.804264 5.060168 6.298629 5.750858 2.782004 4.588161 3.460707 6.461187 6.968849 2.123221 4.282035 1.097372 4.938228 7.120896 6.711832 5.199640 6.246124 3.648475 2.405765 6.302156 7.547316 6.019549 7.541836 6.814650 7.739165 5.450328 3.812353 1.872278 0.000000 0.4589022 0.2567075 0.2067220 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10011 NPrTT= 50184 LenC2= 9399 LenP2D= 31149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 1.66D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -814.429326903693 -814.046635727056 0.382691176637 -814.795964954633 -0.749329227577 -814.975438177040 -0.179473222407 -814.985346402003 -0.009908224963 -814.988625531954 -0.003279129951 -814.989018480488 -0.000392948534 -814.989043787060 -0.000025306572 -814.989050033700 -0.000006246640 -814.989051161823 -0.000001128123 -814.989051266194 -0.000000104371 -814.989051273411 -0.000000007218 -814.989051275702 -0.000000002290 -814.989051276187 -0.000000000486 -814.989051276185 0.000000000003 -814.989051276174 0.000000000010 -814.989051276 16 8.036404289107e+02 -4.786191840951e+03 1.722749469813e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794425. IVT= 159875 IEndB= 159875 NGot= 939524096 MDV= 669768412 LenX= 669768412 LenY= 669721746 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.36917059e-01 1.78080748e-01 -1.78881389e-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 32 33 34 35 35 8 8 8 7 7 6 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 1 1 1 -0.038162507 0.008372692 0.001188265 0.004150419 -0.029843080 -0.024290931 -0.004962412 0.025822558 0.022376472 0.036064983 0.002350316 -0.004014716 0.001943931 -0.006019478 -0.006457955 0.004415987 0.006267704 0.004881176 -0.010452495 -0.010596150 0.007843079 -0.011272295 -0.028645235 -0.003208183 0.001233617 0.003789935 0.005130065 -0.017874665 -0.007905399 -0.003668923 0.013765379 0.017756782 -0.016718038 0.001147997 0.022662422 0.016436736 -0.003314215 -0.010410631 -0.022881628 -0.003170739 -0.028570836 0.021050440 -0.009637317 0.003233454 0.005383560 0.023600256 0.000822251 -0.010879751 -0.012241843 -0.000051257 0.002845990 -0.003509219 0.013942556 0.002678654 0.000917261 0.008779842 -0.000080929 -0.007080880 -0.000168822 -0.002219014 0.001867784 -0.004659269 -0.006109444 -0.000559691 0.010755305 -0.002817787 0.014288836 -0.000896388 -0.001541722 -0.006203463 -0.007520554 0.002347131 0.005833467 0.003920793 0.000782097 0.003982829 0.008246200 -0.002003490 0.000617878 -0.008254386 0.004428100 0.006789137 0.007593001 -0.000260666 -0.004837372 -0.000679558 -0.004772272 -0.006133410 0.002446187 0.007207210 0.000466597 -0.005088003 0.004245355 0.006273376 -0.003872477 -0.004385903 0.006699307 0.003044422 0.004233947 -0.001671247 0.004543525 0.003914026 0.007024730 -0.001168421 -0.000660951 0.038162507 0.011307059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -815.030315343708 -815.030332572783 -0.000017229076 -815.030332482194 0.000000090589 -815.030332606348 -0.000000124154 -815.030332621142 -0.000000014794 -815.030332623321 -0.000000002179 -815.030332623578 -0.000000000256 -815.030332623593 -0.000000000015 -815.030332623568 0.000000000025 -815.030332624 9 8.022893966086e+02 -4.703927815709e+03 1.682355074616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=274794425. IVT= 159875 IEndB= 159875 NGot= 939524096 MDV= 669768412 LenX= 669768412 LenY= 669721746 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.782873 -18.782401 -18.779592 -14.080694 -14.079101 -10.079047 -10.050363 -10.046856 -9.981176 -9.972633 -9.951623 -9.923583 -9.919064 -9.898622 -9.890668 -9.889498 -9.882603 -1.021156 -0.994744 -0.991885 -0.906318 -0.869052 -0.798084 -0.766758 -0.723863 -0.697435 -0.679539 -0.651186 -0.638443 -0.619648 -0.614746 -0.558753 -0.550121 -0.542313 -0.510678 -0.495159 -0.473962 -0.460684 -0.447671 -0.427724 -0.422134 -0.416157 -0.405053 -0.400737 -0.395922 -0.392997 -0.383906 -0.380618 -0.372447 -0.357692 -0.354018 -0.339978 -0.333902 -0.328738 -0.315948 -0.304611 -0.299118 -0.294331 -0.286136 -0.278879 -0.277086 -0.272755 -0.270209 -0.256524 -0.249950 -0.233094 -0.231062 -0.105541 -0.073582 -0.057614 -0.052152 -0.013688 0.031347 0.039447 0.041702 0.049265 0.058103 0.075489 0.077434 0.093535 0.094204 0.103035 0.106931 0.116294 0.121581 0.126267 0.134388 0.135137 0.136936 0.142454 0.148349 0.155193 0.156844 0.165023 0.171849 0.179874 0.183525 0.191396 0.201453 0.206049 0.212582 0.218010 0.225106 0.227883 0.233752 0.252630 0.254098 0.261952 0.270849 0.276002 0.291546 0.297449 0.300353 0.305382 0.314888 0.322709 0.328538 0.336639 0.345477 0.350157 0.356430 0.363723 0.372015 0.388421 0.394804 0.395291 0.412945 0.427671 0.430425 0.436209 0.438488 0.452508 0.466551 0.472318 0.480264 0.486645 0.498235 0.502609 0.512421 0.521507 0.526973 0.530000 0.555674 0.568695 0.574705 0.586924 0.608508 0.612337 0.649124 0.654913 0.655321 0.681316 0.706676 0.743313 0.747134 0.764249 0.792134 0.797295 0.811944 0.832172 0.859982 0.866495 0.869869 0.888324 0.894312 0.898142 0.917725 0.934936 0.958595 0.960009 0.994460 1.013998 1.035278 1.054315 1.073475 1.088085 1.100477 1.119675 1.123064 1.148888 1.166999 1.179018 1.188236 1.190977 1.197687 1.213505 1.236707 1.277006 1.327200 1.341324 1.405946 1.450390 1.467957 1.503741 1.615138 1.727806 1.806279 7.636408 22.299901 22.366529 22.454179 22.481511 22.534111 22.593656 22.629770 22.643065 22.650571 22.673191 22.695078 22.705983 31.440627 31.465013 41.498087 41.542885 41.576437 29.117444 29.116389 29.116105 22.042960 22.042752 15.958897 15.955925 15.955726 15.958067 15.957158 15.955955 15.955251 15.958829 15.957646 15.957407 15.956909 15.957247 2.286881 2.553817 2.590906 2.350693 2.213894 1.269947 1.194906 1.215991 1.333416 1.353721 1.846991 1.561788 1.873792 1.418747 1.417451 1.366519 1.420833 1.404354 1.329133 1.476314 1.338257 1.053281 1.228309 1.326161 2.419209 1.323786 1.248478 2.243741 1.716082 1.519103 1.123026 1.497349 1.278393 1.409833 1.267882 1.156207 1.183613 1.235096 1.125365 1.148657 1.288553 1.308019 1.481020 1.940824 2.266022 2.159848 0.866738 2.058324 1.807671 1.725089 2.195701 2.102848 1.423483 1.525552 2.313923 1.195737 0.553070 0.513075 0.686480 1.305848 1.039969 1.412613 1.421314 1.181332 1.449441 1.232945 2.055326 1.855384 1.439256 1.344120 1.550273 1.239037 1.436368 1.245564 1.312122 1.390877 1.188489 1.332348 1.166594 1.148904 1.395807 1.207697 1.315899 1.275825 1.689753 1.377856 1.765035 1.742631 1.463320 1.539307 1.491596 1.315855 1.419929 1.629897 1.487706 1.866843 1.948241 1.444533 1.885637 1.449648 1.584000 1.620931 1.657996 1.640162 1.947617 1.987783 1.405460 2.465759 2.082930 2.921016 2.523909 2.456228 2.393176 2.022050 2.477192 2.653654 1.704618 2.082274 2.515274 2.342559 2.167868 2.002173 2.565550 2.155798 1.978655 2.065821 2.288544 1.988220 2.021316 2.123916 1.970095 2.073311 2.159500 1.931337 2.313733 2.374623 2.513152 2.553512 2.695956 2.711987 2.889989 2.694376 2.706977 2.567400 2.797446 2.783397 2.843492 2.729646 2.870598 3.041185 2.862877 2.933233 2.869663 2.903983 2.979952 3.010313 2.845363 2.743569 2.785330 2.602815 2.770360 2.757013 2.698766 2.817452 2.881977 2.819369 2.724301 2.792846 2.803713 2.895095 2.750435 3.005947 2.884725 3.377710 3.214114 3.195516 3.545907 5.071083 5.246406 5.308100 3.446702 57.399699 57.399527 57.402150 57.398438 57.410156 57.403572 57.409592 57.399037 57.379131 57.386474 57.380753 57.393539 80.073815 80.075241 105.846332 105.840160 105.838757 8.022893966086D+02 PT5939.800S 2017-06-12T17:16:43.000+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 32 33 34 35 Br O O O N N C 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 H H H 0.040731 -0.188939 -0.165629 -0.207710 -0.366761 -0.359199 0.119980 -0.140391 -0.445746 -0.442024 -0.642991 0.155414 0.128049 -0.752816 -0.750397 0.044743 0.129040 -0.562130 0.300306 0.231186 0.232354 0.217254 0.299107 0.311096 0.253551 0.259498 0.220206 0.219110 0.215773 0.215043 0.225903 0.366289 0.361864 0.243894 0.234342 0.00000 -10.07905 -10.05036 -10.04686 -9.98118 -9.97263 -9.95162 -9.92358 -9.91906 -9.89862 -9.89067 -9.88950 -9.88260 -1.02116 -0.99474 -0.99188 -0.90632 -0.86905 -0.79808 -0.76676 -0.72386 -0.69744 -0.67954 -0.65119 -0.63844 -0.61965 -0.61475 -0.55875 -0.55012 -0.54231 -0.51068 -0.49516 -0.47396 -0.46068 -0.44767 -0.42772 -0.42213 -0.41616 -0.40505 -0.40074 -0.39592 -0.39300 -0.38391 -0.38062 -0.37245 -0.35769 -0.35402 -0.33998 -0.33390 -0.32874 -0.31595 -0.30461 -0.29912 -0.29433 -0.28614 -0.27888 -0.27709 -0.27275 -0.27021 -0.25652 -0.24995 -0.23309 -0.23106 -0.10554 -0.07358 -0.05761 -0.05215 -0.01369 0.03135 0.03945 0.04170 0.04926 0.05810 0.07549 0.07743 0.09353 0.09420 0.10303 0.10693 0.11629 0.12158 0.12627 0.13439 0.13514 0.13694 0.14245 0.14835 0.15519 0.15684 0.16502 0.17185 0.17987 0.18352 0.19140 0.20145 0.20605 0.21258 0.21801 0.22511 0.22788 0.23375 0.25263 0.25410 0.26195 0.27085 0.27600 0.29155 0.29745 0.30035 0.30538 0.31489 0.32271 0.32854 0.33664 0.34548 0.35016 0.35643 0.36372 0.37201 0.38842 0.39480 0.39529 0.41294 0.42767 0.43043 0.43621 0.43849 0.45251 0.46655 0.47232 0.48026 0.48664 0.49823 0.50261 0.51242 0.52151 0.52697 0.53000 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0.30390 0.43993 -0.50041 -0.00712 0.53768 -0.01764 0.04852 -0.61722 0.07771 -0.17984 -0.42872 0.01424 -0.22465 0.20853 -0.86657 -0.08693 -0.34545 -0.53080 0.92570 -0.06687 0.41625 0.04072 0.25248 0.59271 0.07801 -0.24343 -1.09908 -0.33621 0.34807 0.30365 1.54846 -1.28156 1.81252 0.32829 -1.67814 -0.89951 -0.16062 -0.65314 -1.37027 -0.23705 0.26725 0.38872 -0.70328 0.12876 -0.12043 -0.24803 0.49919 -0.01807 0.01176 0.01600 -0.02462 0.01125 0.01715 -0.02004 -0.00194 -0.08748 0.03711 0.08291 0.03201 -0.00437 -0.01137 -0.00153 -0.00030 -0.03502 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21468 0.78567 0.95446 1.37482 1.33600 0.19509 0.53671 0.52977 0.02053 0.02972 0.02685 1.13253 0.85911 0.97571 0.86302 1.29298 1.04344 1.03702 0.42183 0.29101 0.29184 1.13253 0.85909 0.97564 0.87446 1.25864 1.04347 1.07004 0.38650 0.32070 0.27076 1.13254 0.85915 0.97844 0.84986 1.02516 1.16437 1.18413 0.20994 0.40537 0.40914 1.15919 0.83103 0.83142 0.72710 0.98428 1.07173 1.06748 0.07651 0.31921 0.31099 1.15918 0.83101 0.82905 0.73668 0.97876 1.08441 1.06142 0.05051 0.35089 0.30090 1.17439 0.81380 0.72370 0.60396 0.88761 0.85092 0.83906 0.05880 -0.02848 -0.01533 1.17437 0.81404 0.72170 0.62006 0.83373 0.87806 0.88772 0.01037 0.06753 0.06926 1.17428 0.81419 0.72094 0.64118 0.90399 0.87105 0.88456 0.13806 0.15284 0.10766 1.17427 0.81419 0.72116 0.65245 0.85581 0.92539 0.88237 0.06004 0.18756 0.14250 1.17429 0.81401 0.72226 0.71700 0.92871 0.85717 0.87542 0.22039 0.10355 0.15403 1.17458 0.81386 0.79116 0.28927 0.84587 0.81324 0.80656 0.07222 0.12598 0.11754 1.17456 0.81385 0.79068 0.27930 0.83361 0.78279 0.85109 0.05209 0.14752 0.10299 1.17423 0.81432 0.72158 0.71445 0.89164 0.92774 0.88937 0.18649 0.21472 0.17721 1.17425 0.81433 0.72291 0.70364 0.87580 0.91671 0.91085 0.15813 0.22376 0.21914 1.17463 0.81390 0.75761 0.53037 0.74659 0.92634 0.80858 -0.08267 0.03536 0.21761 1.17446 0.81443 0.79537 0.13500 0.87547 0.81172 0.81789 0.06391 0.18392 0.18797 1.17442 0.81420 0.75453 0.60955 0.91728 0.92633 0.77658 0.17667 0.16431 0.25367 0.51107 0.22461 0.51536 0.27079 0.51328 0.26555 0.51781 0.27477 0.51151 0.23867 0.50669 0.20534 0.51059 0.24479 0.50923 0.25200 0.51033 0.26825 0.51652 0.27640 0.51058 0.27014 0.51036 0.26815 0.51314 0.27014 0.47992 0.15409 0.47985 0.15574 0.50847 0.23894 0.50880 0.26106 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 32 33 34 35 Br O O O N N C 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 H H H -0.004291 -0.208483 -0.191835 -0.218114 -0.378928 -0.382819 0.091582 -0.076843 -0.408740 -0.415746 -0.566830 0.149738 0.171527 -0.711739 -0.719515 0.071668 0.139859 -0.567543 0.264316 0.213847 0.221170 0.207419 0.249813 0.287970 0.244626 0.238773 0.221420 0.207085 0.219274 0.221491 0.216720 0.365984 0.364408 0.252595 0.230141 0.00000 1.40571871e-01 4.36394046e-02 -1.97637965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3573 0.1109 -0.5023 0.6264 -128.3752 -115.2604 -121.0743 4.8588 -1.1079 -6.0084 -6.8052 6.3096 0.4957 4.8588 -1.1079 -6.0084 28.4095 -46.8684 -13.8571 56.1652 -36.9781 -9.6605 49.6382 -26.0373 4.5286 6.8629 -3563.0402 -2157.7964 -995.6598 143.0693 -111.0031 187.3630 108.3509 -71.1435 101.8481 -889.7988 -648.4019 -575.8971 89.6614 -41.3385 71.4048 0 -815.0303326 4.713E-9 2.647E-5 -5.0595265,4.691001,0.3685255,3.6124243,-0.8237274,-4.467124 C01 [X(C12H17Br1N2O3)] 0.1405719 0.0436394 -0.197638 @ -0.000019705 0.000016259 -0.000002736 -0.000015719 -0.000025732 0.000044415 0.000022733 0.000019194 -0.000012187 -0.000014095 0.000010748 -0.000024382 0.000009451 0.000033850 -0.000036815 -0.000025153 0.000009319 -0.000017310 0.000006019 -0.000108343 0.000095092 -0.000011566 0.000026388 -0.000034425 0.000019730 -0.000025447 0.000004456 0.000048594 -0.000004975 0.000047932 -0.000056833 0.000062523 -0.000045771 -0.000041458 0.000032013 -0.000059447 -0.000028168 0.000010544 -0.000016912 0.000005272 0.000038624 -0.000012749 -0.000004775 0.000004389 0.000019523 0.000056303 -0.000017953 0.000044040 0.000015604 -0.000062259 0.000046733 0.000012101 -0.000015303 -0.000015876 0.000010397 -0.000011309 0.000002157 -0.000000327 0.000010348 0.000007681 -0.000005417 0.000006693 0.000005851 0.000003434 0.000017824 -0.000001027 -0.000021960 0.000000218 -0.000008107 -0.000006787 -0.000004786 -0.000012444 0.000023693 -0.000004189 0.000003409 0.000008763 -0.000008847 -0.000001525 0.000002327 -0.000015716 0.000000327 -0.000001543 -0.000000700 0.000005825 0.000007719 -0.000005279 0.000001409 0.000006660 0.000006636 -0.000001426 0.000004494 0.000009257 0.000024046 -0.000007222 0.000000514 -0.000001371 0.000012595 0.000003084 -0.000023181 -0.000008020 -0.000004314 -0.000014255 -0.000007140 -0.000003274 -0.000010950 300.0439999999998 AuxInfo=1/0/N:14,15,18,9,10,11,16,8,12,13,17,7,1,5,6,2,3,4/E:(1,2)(4,5)(9,10)(14,15)(16,17)/CRV:3.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35BrO1O1O1NNCCCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s2s5s7;s3s6s7;s9;s10;s1s11;s4s5s6;s16;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s5;s6;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000082925 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C12H17BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.0439999999998 0 1 AuxInfo=1/0/N:14,15,18,9,10,11,16,8,12,13,17,7,1,5,6,2,3,4/E:(1,2)(4,5)(9,10)(14,15)(16,17)/CRV:3.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35BrO1O1O1NNCCCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s2s5s7;s3s6s7;s9;s10;s1s11;s4s5s6;s16;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s5;s6;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6591.inp" -scrdir="/scratch/" chk=000082925-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 000082925 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 79 16 16 16 14 14 12 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 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 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 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 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| 0.000386 0.000106 0.111276 0.029134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.033600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1404.2530117862 215 495 215 67 67 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 35 35 35 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 0 0 0 0 300.0439999999998 AuxInfo=1/0/N:14,15,18,9,10,11,16,8,12,13,17,7,1,5,6,2,3,4/E:(1,2)(4,5)(9,10)(14,15)(16,17)/CRV:3.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35BrO1O1O1NNCCCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s2s5s7;s3s6s7;s9;s10;s1s11;s4s5s6;s16;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s5;s6;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.600660 0.000000 3.847186 4.861200 0.000000 7.453517 4.640257 4.638502 0.000000 6.112976 2.303342 4.082746 2.338723 0.000000 5.375468 4.103276 2.305270 2.339970 2.357100 0.000000 3.761179 2.469983 2.466603 4.245433 2.521030 2.522377 0.000000 3.680058 2.994684 2.922845 5.567786 3.759791 3.766716 1.585261 0.000000 5.174787 3.290681 3.597366 5.620490 3.924223 4.127995 2.608244 1.562513 0.000000 3.670336 3.112103 4.316948 6.734940 4.653666 5.114596 2.643267 1.556343 2.543175 0.000000 2.982459 3.089500 3.186893 4.879723 3.312127 3.301633 1.607419 2.698711 4.059775 3.098230 0.000000 5.118616 1.257724 3.757244 3.663279 1.409924 2.849534 1.543198 2.577324 2.994333 3.268954 2.455085 0.000000 4.155863 3.766474 1.254388 3.662122 2.837315 1.412994 1.543730 2.549179 3.205046 3.938029 2.501396 2.586817 0.000000 5.931684 4.184626 3.269539 5.060255 3.969729 3.635973 3.169187 2.660904 1.545530 3.981819 4.748168 3.543559 3.024626 0.000000 4.160462 4.530422 5.154611 8.092255 6.080399 6.344794 4.005829 2.587846 3.120654 1.546341 4.487701 4.728556 5.068701 4.524446 0.000000 1.977209 4.580365 3.048764 5.705708 4.572611 3.837001 2.676316 3.446444 4.913100 3.872622 1.512053 3.865101 2.929384 5.454304 4.953916 0.000000 6.306028 3.636145 3.625146 1.255657 1.407078 1.403225 2.991610 4.326827 4.498954 5.496752 3.737445 2.530698 2.523699 4.111216 6.854069 4.641175 0.000000 2.872208 5.561937 3.425101 5.698773 5.085523 3.978934 3.646673 4.627637 5.992248 5.207029 2.543452 4.710844 3.431398 6.285943 6.276863 1.352747 4.835485 0.000000 3.122972 4.050063 2.425427 6.027713 4.515505 3.941607 2.149862 1.107880 2.179886 2.171532 3.002912 3.476342 2.562259 2.897153 2.736863 3.243230 4.805867 4.345891 0.000000 5.428803 4.149883 4.276588 6.707864 5.018924 5.145466 3.534590 2.155848 1.105306 2.687763 4.841117 4.023363 4.120995 2.153815 2.664363 5.546039 5.594196 6.687726 2.476507 0.000000 5.843550 2.665602 4.417861 5.534563 3.630932 4.453706 2.912340 2.186520 1.108240 2.749381 4.308353 2.713035 3.762057 2.184362 3.481581 5.415989 4.479298 6.515188 3.088854 1.766736 0.000000 2.930556 3.433136 4.456396 6.948067 4.914645 5.288629 2.802143 2.196348 3.507174 1.104247 2.634588 3.549645 4.108747 4.831357 2.143645 3.231003 5.713562 4.580135 2.567818 3.732270 3.733886 0.000000 4.611467 2.478274 5.024851 6.670249 4.424292 5.388521 2.970225 2.189028 2.741068 1.105145 3.474079 3.038815 4.412640 4.233693 2.191568 4.544067 5.489995 5.847852 3.085517 2.976974 2.482090 1.774067 0.000000 3.083615 2.881924 4.115255 5.673887 3.814318 4.281619 2.200105 2.842504 4.224392 2.652019 1.102769 2.718466 3.446647 5.209837 4.047270 2.171239 4.534874 3.319715 3.310812 4.880706 4.318629 1.976793 2.877803 0.000000 3.891508 3.186484 3.693685 4.277982 2.940257 3.136267 2.205108 3.596657 4.774376 4.051307 1.107933 2.499003 2.822475 5.297910 5.510909 2.105428 3.290140 2.611384 3.988009 5.670751 4.876880 3.616477 4.226824 1.772686 0.000000 5.617386 4.980310 2.758441 5.450500 4.618993 3.707622 3.452274 2.905342 2.205563 4.310459 4.900112 4.202521 2.954017 1.104367 4.695498 5.301916 4.510485 6.035024 2.706162 2.558732 3.113280 5.050568 4.804509 5.473762 5.524944 0.000000 6.949700 4.835051 4.316667 5.680210 4.693807 4.556530 4.203775 3.585852 2.183545 4.720624 5.796509 4.361790 4.098259 1.105511 5.064519 6.549606 4.871125 7.390819 3.854238 2.435932 2.533216 5.672870 4.844446 6.186947 6.321753 1.788355 0.000000 6.181323 3.899753 3.141948 3.990371 3.143943 2.820148 2.969002 3.038150 2.223377 4.437375 4.540849 3.077916 2.611786 1.106410 5.263412 5.345587 3.125810 6.029432 3.398785 3.098947 2.544228 5.167530 4.578412 5.127077 4.870823 1.786046 1.772251 0.000000 4.539412 5.018996 6.120833 8.917025 6.804740 7.246783 4.806610 3.538664 4.127934 2.189680 5.033584 5.408990 5.990042 5.583961 1.105430 5.482600 7.680973 6.818456 3.737627 3.674941 4.318273 2.433538 2.552703 4.386803 6.024124 5.797536 6.088709 6.286005 0.000000 3.648775 5.266263 4.850545 8.361237 6.531840 6.399474 4.225665 2.815783 3.491360 2.199735 4.629207 5.239365 5.031941 4.670872 1.106793 4.762472 7.115656 6.011063 2.505844 2.988563 4.126040 2.532312 3.113777 4.351021 5.718545 4.577373 5.273425 5.464570 1.786509 0.000000 5.139426 4.759394 5.526319 8.270967 6.285193 6.629125 4.451043 2.926225 2.866480 2.218859 5.228594 5.004988 5.425608 4.215978 1.104512 5.810714 7.073249 7.111859 3.158989 2.110417 3.150493 3.088109 2.551170 4.866181 6.201499 4.477700 4.529011 5.073852 1.778931 1.788693 0.000000 7.000347 2.490463 5.103817 2.532952 1.025751 3.275514 3.443501 4.574433 4.594018 5.296483 4.115149 2.081601 3.861570 4.672923 6.723305 5.447849 2.068191 5.940353 5.422765 5.655986 4.086145 5.575257 4.877244 4.456645 3.628739 5.437653 5.243716 3.831007 7.371533 7.285728 6.868786 0.000000 5.859913 5.125725 2.494481 2.541408 3.276713 1.025537 3.443428 4.573279 4.874009 5.984674 4.112924 3.873554 2.083822 4.143309 7.125389 4.363842 2.067278 4.245141 4.565658 5.828041 5.298973 6.142427 6.339329 5.153788 3.924053 4.012558 4.995783 3.333406 8.064034 7.067270 7.394801 4.107334 0.000000 2.987744 6.603106 3.961136 6.607722 6.138140 4.828398 4.590473 5.392490 6.767965 5.934153 3.543868 5.755550 4.247846 7.015496 6.830983 2.149422 5.796757 1.092342 4.931296 7.368572 7.388249 5.262450 6.677407 4.229446 3.694993 6.625475 8.113992 6.833237 7.340781 6.413288 7.700643 7.010570 4.935649 0.000000 3.906969 5.506393 3.697595 4.978213 4.673042 3.604523 3.804264 5.060167 6.298628 5.750857 2.782004 4.588161 3.460707 6.461187 6.968848 2.123221 4.282035 1.097372 4.938227 7.120895 6.711831 5.199640 6.246124 3.648475 2.405765 6.302155 7.547315 6.019549 7.541835 6.814650 7.739164 5.450327 3.812353 1.872278 0.000000 C12H17BrN2O3 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 0 0 0 0 300.0439999999998 AuxInfo=1/0/N:14,15,18,9,10,11,16,8,12,13,17,7,1,5,6,2,3,4/E:(1,2)(4,5)(9,10)(14,15)(16,17)/CRV:3.3,7.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:35BrO1O1O1NNCCCCCC3C3CCC3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s8;s7;s2s5s7;s3s6s7;s9;s10;s1s11;s4s5s6;s16;s8;s9;s9;s10;s10;s11;s11;s14;s14;s14;s15;s15;s15;s5;s6;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4589022 0.2567075 0.2067220 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= 10011 NPrTT= 50184 LenC2= 9399 LenP2D= 31149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 215 RedAO= T EigKep= 1.66D-03 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -814.495758280534 -813.998718033801 0.497040246733 -814.706503302743 -0.707785268942 -815.020140297062 -0.313636994320 -815.024334745513 -0.004194448451 -815.029926754277 -0.005592008764 -815.030349875259 -0.000423120982 -815.030422453803 -0.000072578543 -815.030436225931 -0.000013772128 -815.030439885129 -0.000003659198 -815.030440097008 -0.000000211879 -815.030440115381 -0.000000018373 -815.030440117640 -0.000000002258 -815.030440118717 -0.000000001078 -815.030440118784 -0.000000000066 -815.030440118764 0.000000000020 -815.030440119 16 8.022888952641e+02 -4.703927163691e+03 1.682354816522e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=274794781. IVT= 160231 IEndB= 160231 NGot= 939524096 MDV= 669768056 LenX= 669768056 LenY= 669721390 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523527 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=274645015. 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= 23220 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.92D-15 1.00D-09 XBig12= 2.80D+02 7.62D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.92D-15 1.00D-09 XBig12= 1.29D+02 1.93D+00. 105 vectors produced by pass 2 Test12= 9.92D-15 1.00D-09 XBig12= 5.75D-01 8.81D-02. 105 vectors produced by pass 3 Test12= 9.92D-15 1.00D-09 XBig12= 5.63D-04 3.53D-03. 67 vectors produced by pass 4 Test12= 9.92D-15 1.00D-09 XBig12= 1.12D-07 3.07D-05. 9 vectors produced by pass 5 Test12= 9.92D-15 1.00D-09 XBig12= 8.98D-12 3.01D-07. 2 vectors produced by pass 6 Test12= 9.92D-15 1.00D-09 XBig12= 2.05D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 498 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.368 22.830 174.029 9.087 -8.188 129.482 338.896 65.159 311.535 38.731 -38.270 248.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3211.300S 2017-06-12T17:30:17.000+02:00 -18.78288 -18.78242 -18.77960 -14.08071 -14.07911 -10.07906 -10.05038 -10.04686 -9.98118 -9.97264 -9.95161 -9.92359 -9.91908 -9.89861 -9.89067 -9.88950 -9.88261 -1.02116 -0.99475 -0.99189 -0.90633 -0.86905 -0.79808 -0.76676 -0.72386 -0.69743 -0.67954 -0.65119 -0.63844 -0.61965 -0.61475 -0.55875 -0.55013 -0.54232 -0.51068 -0.49516 -0.47396 -0.46069 -0.44767 -0.42772 -0.42214 -0.41616 -0.40506 -0.40074 -0.39593 -0.39300 -0.38391 -0.38062 -0.37245 -0.35769 -0.35402 -0.33998 -0.33390 -0.32874 -0.31595 -0.30461 -0.29912 -0.29433 -0.28614 -0.27888 -0.27709 -0.27276 -0.27021 -0.25652 -0.24996 -0.23310 -0.23106 -0.10554 -0.07359 -0.05761 -0.05216 -0.01369 0.03132 0.03944 0.04168 0.04925 0.05809 0.07548 0.07742 0.09352 0.09420 0.10302 0.10692 0.11628 0.12157 0.12625 0.13439 0.13512 0.13692 0.14246 0.14834 0.15519 0.15684 0.16502 0.17185 0.17986 0.18352 0.19139 0.20145 0.20604 0.21257 0.21800 0.22509 0.22788 0.23372 0.25261 0.25408 0.26194 0.27082 0.27595 0.29154 0.29746 0.30034 0.30537 0.31485 0.32271 0.32854 0.33659 0.34547 0.35012 0.35640 0.36372 0.37200 0.38839 0.39480 0.39529 0.41293 0.42767 0.43041 0.43618 0.43847 0.45250 0.46654 0.47232 0.48024 0.48664 0.49821 0.50258 0.51242 0.52149 0.52693 0.52996 0.55564 0.56868 0.57465 0.58691 0.60847 0.61228 0.64910 0.65490 0.65530 0.68132 0.70667 0.74331 0.74710 0.76423 0.79209 0.79728 0.81193 0.83216 0.85998 0.86648 0.86989 0.88832 0.89430 0.89814 0.91772 0.93494 0.95858 0.96001 0.99448 1.01400 1.03526 1.05432 1.07347 1.08808 1.10047 1.11967 1.12306 1.14889 1.16699 1.17902 1.18823 1.19097 1.19768 1.21351 1.23674 1.27701 1.32719 1.34131 1.40594 1.45039 1.46794 1.50372 1.61512 1.72778 1.80626 7.63642 22.29989 22.36652 22.45417 22.48150 22.53411 22.59366 22.62977 22.64306 22.65057 22.67319 22.69508 22.70599 31.44062 31.46501 41.49808 41.54287 41.57642 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 32 33 34 35 Br O O O N N C 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 H H H -0.004274 -0.208373 -0.191737 -0.218063 -0.379003 -0.382684 0.091207 -0.077101 -0.408598 -0.415858 -0.566132 0.149877 0.171180 -0.711841 -0.719560 0.071444 0.139782 -0.567526 0.264438 0.213858 0.221184 0.207392 0.249898 0.287844 0.244565 0.238805 0.221433 0.207133 0.219300 0.221512 0.216740 0.366004 0.364418 0.252607 0.230130 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O N N C C C C C C C C C C C C -0.004274 -0.208373 -0.191737 -0.218063 -0.012999 -0.018266 0.091207 0.187337 0.026444 0.041432 -0.033723 0.149877 0.171180 -0.044470 -0.062008 0.071444 0.139782 -0.084789 0.00000 -8.47386256e-02 -1.23142465e-01 -1.95800707e-01 1.92368136e+02 2.28297872e+01 1.74028769e+02 9.08682968e+00 -8.18785095e+00 1.29481553e+02 -8.8487 -0.0007 -0.0007 -0.0006 10.1349 12.8668 18.0389 31.2284 43.2802 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 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|A|A|A|A|A|A|A|A|A|A|A|A 16.8319 30.9963 42.6063 65.5791 85.0621 109.7006 126.2749 136.0184 140.9940 160.8946 164.3629 188.7002 219.6443 242.8176 258.2160 265.0965 267.9317 311.0031 345.9004 357.9062 369.4530 377.3956 411.3300 454.2795 479.9669 495.1505 507.6030 555.0297 602.6354 635.6378 655.4938 662.0770 684.4434 696.8445 729.4228 760.2481 761.6946 788.1614 811.5255 837.4305 888.9443 913.4780 923.5367 927.9014 968.3218 993.3478 1001.4058 1013.7557 1024.6274 1048.8066 1063.4440 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1.0607 1.0548 1.0510 1.0569 6.9384 5.5647 8.8768 5.5325 1.0364 1.0369 1.0647 1.0645 1.0764 1.0643 1.0982 1.0987 1.0980 1.0970 1.0981 1.1004 1.1004 1.0648 1.1128 1.0762 1.0776 0.0008 0.0044 0.0045 0.0087 0.0132 0.0277 0.0992 0.0278 0.0447 0.1465 0.0555 0.0882 0.0792 0.0614 0.0702 0.1302 0.0638 0.1695 0.2575 0.7644 0.2032 0.9541 0.3217 0.3614 1.1567 0.6376 0.4572 1.0004 1.0841 1.1439 0.3585 0.5913 0.6585 0.8992 0.7780 0.5785 0.4766 0.5979 0.5751 0.8763 0.9351 1.3476 1.0261 0.6828 1.3763 2.0726 1.7377 0.8386 1.3415 1.8122 1.6533 1.5041 1.8324 2.0244 1.7979 4.1309 1.3876 1.2461 1.2118 2.6312 1.2321 1.3245 1.3179 1.4967 1.5135 9.9483 2.2179 1.6543 1.3652 1.3883 1.3511 1.3752 1.3462 1.3714 1.3666 1.3643 1.3749 1.3839 10.6666 8.7684 14.2582 9.1644 5.4126 5.4179 5.5912 5.6196 5.7133 5.6834 5.9822 6.0455 6.0813 6.0992 6.1085 6.1729 6.1753 6.0332 6.8084 7.8362 7.8589 0.3233 0.1386 0.3596 0.0796 0.6213 0.5503 0.6650 0.6174 0.6776 9.3642 1.4009 0.9052 0.3700 2.0177 1.3167 0.6888 2.8577 3.4249 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