Gaussian 09 GINC-KIMIK2099 DGARAY Auto-generated custom job for Int5D EM64L-G09RevD.01 10-Jun-2021 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 27 69 69 368 (5D, 7F) 6-311G(d,p) 75 75 C1[X(C11H12BrO3)] C1[X(C11H12BrO3)] RwB97XD 6-311G(d,p) FOpt #p opt=(maxstep=5) freq WB97XD 6-311G(d,p) scrf(smd,solvent=toluene) 260.0199 -1 1 AuxInfo=1/0/N:10,4,18,5,19,16,8,11,9,6,12,27,14,26,20/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,14.1/rA:27HHHC3C3CHCCC3C3CHOHCHC3C3OHHHHHO1Br/rB:;;s1;s2s4;s3;;s6;s7;s4;s5;s6s9s11;s10;s9;s8;s9;s16;s10;s11s18;s8s12;s14;s16;s18;s19;s8;s6;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4782.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB chk=Int5D.chk #p opt=(maxstep=5) freq WB97XD 6-311G(d,p) scrf(smd,solvent=toluene) 1/8=5,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,38=5,53=13/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/8=5,14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=32205,71=1,72=13,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=13/2 7//1,2,3,16 1/8=5,14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Auto-generated custom job for Int5D 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 1 1 1 12 12 12 1 12 12 12 12 12 1 16 1 12 1 12 12 16 1 1 1 1 1 16 79 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 78.9183361 1 1 1 0 0 0 1 0 0 0 0 0 1 0 1 0 1 0 0 0 1 1 1 1 1 0 3 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) Berny optimization. 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 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 14 16 16 16 18 18 19 4 5 6 5 10 11 8 12 26 9 15 20 25 12 14 16 13 18 12 19 20 21 17 22 27 19 23 24 1.0822 1.083 1.1129 1.3975 1.397 1.4081 1.514 1.5315 1.3976 1.1165 1.1123 1.4112 1.1126 1.5672 1.409 1.5425 1.082 1.3964 1.5225 1.4101 1.4111 0.9929 1.1111 1.1106 1.9435 1.3972 1.0826 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 2 2 4 3 3 3 8 8 12 6 6 6 15 15 20 7 7 7 12 12 14 4 4 13 5 5 12 6 6 6 9 9 11 9 9 9 9 17 17 22 10 10 19 11 11 18 8 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 16 16 16 16 16 16 18 18 18 19 19 19 20 5 10 10 4 11 11 8 12 26 12 26 26 15 20 25 20 25 25 12 14 16 14 16 16 13 18 18 12 19 19 9 11 20 11 20 20 21 17 22 27 22 27 27 19 23 23 18 24 24 12 119.983 119.9032 120.1136 119.1606 120.338 120.5012 111.9413 116.7272 114.0749 83.1703 111.9355 115.1183 112.3136 93.0351 113.5662 110.1207 115.1905 110.4401 109.0428 110.2208 107.5864 108.9882 114.309 106.6447 120.0323 119.9854 119.9823 119.8104 118.8039 121.3813 115.9036 109.6384 92.2959 114.755 109.9838 112.1921 108.0037 108.3726 110.5273 115.2077 107.8243 104.6418 109.8617 120.1799 119.9221 119.8979 120.4159 121.005 118.5791 91.4896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 10 10 1 1 5 5 2 2 4 4 3 3 3 12 12 12 26 26 26 3 3 3 8 8 8 26 26 26 6 15 25 7 7 7 14 14 14 16 16 16 7 12 16 7 7 7 12 12 12 14 14 14 4 4 13 13 5 5 5 19 19 19 5 5 12 12 6 9 11 10 10 23 23 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 18 18 18 18 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 12 12 12 12 12 12 19 19 19 19 20 20 20 19 19 19 19 2 11 2 11 13 18 13 18 12 19 12 19 15 20 25 15 20 25 15 20 25 9 11 20 9 11 20 9 11 20 12 12 12 6 11 20 6 11 20 6 11 20 21 21 21 17 22 27 17 22 27 17 22 27 19 23 19 23 6 9 20 6 9 20 18 24 18 24 8 8 8 11 24 11 24 -0.1139 -179.9537 179.7782 -0.0616 -0.0178 179.9032 -179.91 0.011 -0.474 -179.717 179.3639 0.1209 -2.1967 -115.4081 130.7217 113.9123 0.7009 -113.1693 -131.716 115.0726 1.2024 -135.9771 -4.0981 110.4633 112.859 -115.262 -0.7005 1.7971 133.6761 -111.7624 -0.7556 -115.8648 115.7979 68.1067 -61.3407 171.0506 -52.2553 178.2973 50.6886 -171.4527 59.0999 -68.5089 0.2567 119.8908 -116.2428 -65.8762 176.1697 50.9142 172.8759 54.9218 -70.3337 52.3661 -65.588 169.1565 -0.0221 -179.9345 179.899 -0.0134 -68.1709 64.3081 -169.2115 111.0521 -116.4689 10.0115 -0.1318 179.9018 -179.3625 0.6712 0.7465 -117.9259 113.0565 0.0836 -179.9492 179.996 -0.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 5.00e-02 1.00e-07 1.00e-06 162 162 0.10000e-02 0.10000e-05 F 385 A 368 A 634 385 1407.6618006641 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 368 RedAO= T EigKep= 1.85D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 Berny optimization. local minimum Step number 21 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00408 0.00646 0.01014 0.01634 0.01938 0.02045 0.02082 0.02119 0.02130 0.02135 0.02157 0.02213 0.02864 0.03834 0.04599 0.04856 0.05089 0.05315 0.05554 0.05695 0.05937 0.06796 0.07622 0.08126 0.09022 0.09297 0.10619 0.10685 0.11381 0.13776 0.14914 0.15847 0.15920 0.16000 0.16003 0.16023 0.16054 0.16382 0.17104 0.20640 0.21861 0.22011 0.22444 0.23216 0.23802 0.25676 0.26599 0.28641 0.29315 0.30437 0.31296 0.31945 0.32278 0.32410 0.32595 0.32638 0.34764 0.35654 0.35689 0.35726 0.35749 0.35840 0.37839 0.39766 0.40861 0.41229 0.41795 0.44935 0.45753 0.46178 0.46691 0.49227 0.57026 0.90225 -1.48430870e-08 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 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 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 2.05111 2.05090 2.10034 2.62200 2.63064 2.64224 2.95201 3.03911 2.51373 2.08289 2.07507 2.71942 2.07051 2.92965 2.63772 2.88411 2.05052 2.62626 2.83380 2.63307 2.72215 1.97138 2.05373 2.05539 3.72030 2.62684 2.05150 2.04693 2.08871 2.09528 2.09919 2.09317 2.08175 2.10808 1.90791 1.87848 1.98847 1.43728 2.10310 2.07446 2.05547 1.62184 1.95591 1.94331 1.92315 1.94574 1.88634 1.94626 1.90490 1.93764 1.96852 1.82054 2.09955 2.08201 2.10159 2.09017 2.06867 2.12300 1.94128 2.00814 1.58788 1.99043 1.93645 1.96219 1.79200 1.89502 1.92884 2.01292 1.93117 1.83610 1.85761 2.10117 2.09407 2.08795 2.10699 2.06713 2.10906 1.62193 -0.01980 -3.14009 3.11748 -0.00281 -0.00749 3.12514 3.13843 -0.01212 -0.01343 -3.10032 3.10699 0.02011 0.28808 -1.73694 2.54597 2.13926 0.11424 -1.88603 -2.06555 2.19261 0.19234 -2.54209 -0.24500 1.76937 1.85774 -2.12836 -0.11399 -0.24902 2.04808 -2.22075 -0.12664 -2.24527 1.88240 1.62358 -0.68253 -2.91966 -0.51608 -2.82220 1.22385 -2.55210 1.42497 -0.81216 -1.37599 0.72860 2.85355 -1.37043 2.79165 0.68415 2.81588 0.69478 -1.41272 0.71147 -1.40964 2.76604 0.00948 -3.13422 -3.14108 -0.00159 -1.18024 1.09322 -2.96603 1.90490 -2.10483 0.11910 -0.02276 3.12275 -3.10857 0.03694 0.12285 -1.85325 2.17762 0.00819 -3.13742 -3.13131 0.00627 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00003 0.00000 0.00005 -0.00001 -0.00007 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00005 0.00005 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00005 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00005 0.00000 0.00009 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00001 -0.00010 -0.00002 0.00000 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00005 -0.00005 0.00000 0.00001 0.00005 0.00001 0.00002 0.00006 0.00002 0.00004 0.00008 0.00003 0.00002 0.00004 0.00003 -0.00011 -0.00008 -0.00012 -0.00011 -0.00008 -0.00013 -0.00010 -0.00007 -0.00012 0.00006 0.00007 0.00007 -0.00009 -0.00012 -0.00009 -0.00010 -0.00014 -0.00011 -0.00010 -0.00013 -0.00011 0.00000 0.00001 0.00000 0.00001 -0.00004 -0.00006 0.00001 -0.00012 -0.00014 -0.00007 0.00002 0.00000 0.00010 0.00008 -0.00002 0.00002 -0.00009 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00012 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00006 -0.00005 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00006 -0.00002 -0.00004 -0.00005 -0.00002 -0.00002 -0.00001 0.00010 -0.00004 0.00006 0.00009 0.00007 0.00010 0.00013 0.00011 0.00013 0.00015 0.00012 0.00015 -0.00015 -0.00021 -0.00017 -0.00009 -0.00014 -0.00011 -0.00010 -0.00015 -0.00012 -0.00012 -0.00015 -0.00014 0.00013 0.00015 0.00014 0.00012 0.00014 0.00013 0.00016 0.00018 0.00017 -0.00004 -0.00001 -0.00002 0.00013 0.00012 0.00012 0.00008 0.00007 0.00007 0.00012 0.00010 0.00010 0.00001 0.00000 0.00001 0.00000 0.00015 0.00009 0.00010 0.00003 -0.00002 -0.00001 -0.00007 -0.00003 0.00004 0.00009 0.00012 0.00015 0.00016 0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00008 0.00001 0.00004 0.00000 0.00004 0.00001 -0.00001 -0.00005 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00003 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00000 0.00007 0.00002 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00005 0.00005 0.00000 -0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00008 -0.00002 0.00001 0.00006 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00006 0.00001 -0.00008 0.00000 -0.00003 -0.00004 -0.00001 -0.00002 -0.00007 0.00011 -0.00014 0.00004 0.00009 0.00008 0.00015 0.00010 0.00009 0.00015 0.00009 0.00008 0.00015 -0.00014 -0.00015 -0.00016 -0.00007 -0.00008 -0.00009 -0.00006 -0.00007 -0.00008 -0.00009 -0.00011 -0.00011 0.00002 0.00007 0.00002 0.00001 0.00006 0.00000 0.00006 0.00011 0.00005 0.00002 0.00006 0.00006 0.00005 0.00000 0.00002 -0.00002 -0.00007 -0.00004 0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00011 0.00003 0.00011 -0.00009 -0.00016 -0.00008 -0.00005 -0.00002 0.00014 0.00017 0.00009 0.00017 0.00007 0.00003 -0.00001 0.00002 -0.00001 2.05111 2.05090 2.10034 2.62201 2.63064 2.64225 2.95204 3.03904 2.51374 2.08294 2.07506 2.71946 2.07052 2.92964 2.63767 2.88407 2.05051 2.62627 2.83378 2.63308 2.72217 1.97142 2.05374 2.05540 3.72029 2.62684 2.05150 2.04694 2.08871 2.09529 2.09918 2.09316 2.08176 2.10808 1.90784 1.87848 1.98854 1.43730 2.10308 2.07445 2.05549 1.62181 1.95592 1.94333 1.92316 1.94570 1.88639 1.94626 1.90489 1.93762 1.96855 1.82050 2.09955 2.08202 2.10159 2.09014 2.06868 2.12302 1.94121 2.00812 1.58789 1.99049 1.93648 1.96218 1.79198 1.89499 1.92881 2.01293 1.93124 1.83609 1.85760 2.10117 2.09407 2.08794 2.10698 2.06712 2.10908 1.62191 -0.01987 -3.14009 3.11740 -0.00282 -0.00752 3.12511 3.13841 -0.01214 -0.01351 -3.10020 3.10685 0.02015 0.28818 -1.73686 2.54612 2.13937 0.11433 -1.88587 -2.06546 2.19269 0.19249 -2.54223 -0.24515 1.76920 1.85767 -2.12844 -0.11408 -0.24908 2.04800 -2.22083 -0.12673 -2.24538 1.88229 1.62361 -0.68246 -2.91965 -0.51608 -2.82214 1.22385 -2.55204 1.42508 -0.81211 -1.37597 0.72866 2.85361 -1.37038 2.79165 0.68417 2.81586 0.69471 -1.41277 0.71148 -1.40967 2.76604 0.00949 -3.13420 -3.14108 -0.00159 -1.18013 1.09325 -2.96592 1.90481 -2.10499 0.11902 -0.02282 3.12272 -3.10843 0.03711 0.12294 -1.85309 2.17769 0.00821 -3.13743 -3.13129 0.00626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.000728 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.224078e-08 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 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 14 16 16 16 18 18 19 4 5 6 5 10 11 8 12 26 9 15 20 25 12 14 16 13 18 12 19 20 21 17 22 27 19 23 24 1.0854 1.0853 1.1115 1.3875 1.3921 1.3982 1.5621 1.6082 1.3302 1.1022 1.0981 1.4391 1.0957 1.5503 1.3958 1.5262 1.0851 1.3898 1.4996 1.3934 1.4405 1.0432 1.0868 1.0877 1.9687 1.3901 1.0856 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 5 2 2 4 3 3 3 8 8 12 6 6 6 15 15 20 7 7 7 12 12 14 4 4 13 5 5 12 6 6 6 9 9 11 9 9 9 9 17 17 22 10 10 19 11 11 18 8 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 16 16 16 16 16 16 18 18 18 19 19 19 20 5 10 10 4 11 11 8 12 26 12 26 26 15 20 25 20 25 25 12 14 16 14 16 16 13 18 18 12 19 19 9 11 20 11 20 20 21 17 22 27 22 27 27 19 23 23 18 24 24 12 119.6742 120.0507 120.2747 119.9296 119.2753 120.784 109.3154 107.6292 113.9309 82.3501 120.4986 118.858 117.7695 92.9248 112.0652 111.3433 110.1884 111.4829 108.0794 111.5126 109.1428 111.0186 112.7881 104.3094 120.2955 119.2905 120.412 119.758 118.5262 121.639 111.2274 115.0581 90.9785 114.0434 110.9505 112.4255 102.6738 108.5764 110.5145 115.3319 110.6481 105.2006 106.4331 120.3882 119.9812 119.6305 120.7217 118.4376 120.8403 92.9297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 10 10 1 1 5 5 2 2 4 4 3 3 3 12 12 12 26 26 26 3 3 3 8 8 8 26 26 26 6 15 25 7 7 7 14 14 14 16 16 16 7 12 16 7 7 7 12 12 12 14 14 14 4 4 13 13 5 5 5 19 19 19 5 5 12 12 6 9 11 10 10 23 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 18 18 18 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 12 12 12 12 12 12 19 19 19 19 20 20 20 19 19 19 2 11 2 11 13 18 13 18 12 19 12 19 15 20 25 15 20 25 15 20 25 9 11 20 9 11 20 9 11 20 12 12 12 6 11 20 6 11 20 6 11 20 21 21 21 17 22 27 17 22 27 17 22 27 19 23 19 23 6 9 20 6 9 20 18 24 18 24 8 8 8 11 24 11 -1.1346 -179.9141 178.6182 -0.1612 -0.4294 179.0576 179.8187 -0.6944 -0.7697 -177.6351 178.0177 1.1523 16.5059 -99.5193 145.8736 122.5708 6.5455 -108.0615 -118.3474 125.6273 11.0203 -145.6509 -14.0372 101.3773 106.4404 -121.9459 -6.5313 -14.2676 117.3461 -127.2394 -7.2557 -128.6443 107.8533 93.0245 -39.1063 -167.2845 -29.5694 -161.7002 70.1216 -146.2244 81.6448 -46.5334 -78.8385 41.7455 163.4963 -78.5199 159.9498 39.1987 161.3382 39.8079 -80.9431 40.764 -80.7663 158.4827 0.543 -179.5777 -179.9707 -0.0913 -67.6226 62.6371 -169.941 109.1425 -120.5979 6.824 -1.3043 178.9202 -178.1079 2.1166 7.0385 -106.1837 124.7684 0.469 -179.761 -179.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0218780082 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Toluene 2.374100 2.238315 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 0 260.0199 AuxInfo=1/0/N:10,4,18,5,19,16,8,11,9,6,12,27,14,26,20/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,14.1/rA:27HHHC3C3CHCCC3C3CHOHCHC3C3OHHHHHO1Br/rB:;;s1;s2s4;s3;;s6;s7;s4;s5;s6s9s11;s10;s9;s8;s9;s16;s10;s11s18;s8s12;s14;s16;s18;s19;s8;s6;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.466070 0.000000 4.647305 2.912600 0.000000 1.082246 2.144969 3.996958 0.000000 2.153118 1.083023 2.924684 1.397497 0.000000 5.120441 3.047198 1.112916 4.398305 3.123316 0.000000 4.732657 2.492496 3.650840 4.227037 2.950755 2.947902 0.000000 6.212970 4.351132 2.188557 5.338442 4.164861 1.513951 3.898348 0.000000 5.217827 3.079539 3.517234 4.511193 3.209039 2.626525 1.116473 3.168461 0.000000 2.151794 3.396591 4.643188 1.396968 2.421462 5.048472 5.158878 5.660598 5.192935 0.000000 3.415253 2.167088 2.582870 2.435842 1.408106 2.496147 2.868043 3.102721 2.602405 2.813077 0.000000 4.688368 2.739425 2.262099 3.825942 2.536211 1.531477 2.201016 2.021391 1.567213 4.335445 1.522512 0.000000 2.478030 4.287622 5.612158 2.152951 3.401662 6.091446 6.156689 6.698877 6.241079 1.081989 3.895066 5.417417 0.000000 6.534352 4.247942 4.022453 5.844312 4.492924 2.947428 2.078310 3.162116 1.409033 6.522319 3.802907 2.424572 7.586662 0.000000 6.369621 4.830569 2.352453 5.471558 4.489884 2.192723 4.829139 1.112315 4.138325 5.605097 3.429876 2.777891 6.571548 4.262580 0.000000 5.610689 3.946136 4.815276 4.866551 3.828892 3.993503 2.160215 4.232902 1.542509 5.299669 3.155246 2.612624 6.267340 2.368505 5.100245 0.000000 6.362893 4.640578 5.662667 5.731089 4.701074 4.776543 2.510082 5.055811 2.166660 6.259058 4.192847 3.547074 7.190509 2.543442 6.007988 1.111138 0.000000 3.398923 3.878935 4.440567 2.418973 2.796021 4.694290 5.118609 4.942150 4.850364 1.396427 2.436235 3.839633 2.151933 6.078937 4.806958 4.843497 5.895399 0.000000 3.879229 3.413366 3.508663 2.796986 2.425776 3.529627 4.131366 3.642131 3.672556 2.421518 1.410076 2.557778 3.401175 4.795647 3.648652 3.800257 4.901288 1.397173 0.000000 5.830129 4.103794 2.884072 4.864209 3.732125 2.123599 3.385772 1.411166 2.441066 5.049176 2.435586 1.411066 6.101756 2.754024 2.075706 3.094346 4.021858 4.193471 2.800216 0.000000 6.734593 4.346540 4.318220 6.176638 4.812946 3.310561 2.104350 3.802111 1.958554 7.019796 4.377338 3.071932 8.067143 0.992861 4.906307 2.994268 2.920201 6.739424 5.519115 3.621864 0.000000 6.268405 4.716591 5.093541 5.404664 4.419500 4.237027 3.094024 4.075417 2.194112 5.596623 3.444047 2.838253 6.559414 2.682975 4.858989 1.110584 1.795406 4.872774 3.749173 2.783822 3.519725 0.000000 4.292242 4.961486 5.314213 3.399436 3.878587 5.567304 6.097610 5.601084 5.732146 2.151773 3.415836 4.708134 2.477140 6.903514 5.334078 5.574878 6.623558 1.082567 2.152187 4.817640 7.632133 5.439643 0.000000 4.961004 4.324333 3.904482 3.878799 3.416500 3.765719 4.601579 3.427352 3.903072 3.391482 2.175138 2.785324 4.280124 4.811709 3.348641 3.902684 5.001883 2.137644 1.082101 2.461721 5.656990 3.541014 2.454461 0.000000 7.189442 5.151267 3.019636 6.349310 5.104196 2.208366 4.266386 1.112618 3.500782 6.732486 4.080960 2.780128 7.782378 3.015483 1.878475 4.571388 5.215468 6.005911 4.669417 2.079890 3.579036 4.357452 6.645236 4.367326 0.000000 5.859851 3.521167 2.112045 5.307637 3.969033 1.397564 2.879143 2.413717 2.813395 6.168770 3.621367 2.472994 7.201321 2.653856 3.249368 4.341910 4.847657 5.959950 4.809252 3.109660 2.607840 4.740702 6.883274 5.064036 2.496345 0.000000 4.558195 3.731563 5.474255 3.928359 3.397314 4.978743 3.032473 5.447645 2.951290 4.226475 3.172498 3.540366 5.008317 4.155921 6.099980 1.943500 2.470537 4.049148 3.537392 4.267142 4.634370 2.545041 4.741763 3.957495 6.062823 5.553157 0.000000 C11H12BrO3(1-) 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 0 260.0199 AuxInfo=1/0/N:10,4,18,5,19,16,8,11,9,6,12,27,14,26,20/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,14.1/rA:27HHHC3C3CHCCC3C3CHOHCHC3C3OHHHHHO1Br/rB:;;s1;s2s4;s3;;s6;s7;s4;s5;s6s9s11;s10;s9;s8;s9;s16;s10;s11s18;s8s12;s14;s16;s18;s19;s8;s6;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5967280 0.4367577 0.3064038 -483.03503 -62.58648 -56.38197 -56.37835 -56.37819 -19.16844 -19.15880 -18.99411 -10.28010 -10.27915 -10.25248 -10.23409 -10.23378 -10.23337 -10.23167 -10.22753 -10.22544 -10.22350 -10.20447 -8.74554 -6.56839 -6.55608 -6.55558 -2.66855 -2.66515 -2.66475 -2.65488 -2.65487 -1.08845 -1.04781 -0.89979 -0.86956 -0.85591 -0.80455 -0.78866 -0.75644 -0.70219 -0.69663 -0.64426 -0.63436 -0.61546 -0.56283 -0.54146 -0.52797 -0.50204 -0.48835 -0.48428 -0.46258 -0.45570 -0.44969 -0.44193 -0.43248 -0.41919 -0.40500 -0.40275 -0.37355 -0.36945 -0.34751 -0.33508 -0.32723 -0.31659 -0.30661 -0.29938 -0.28529 -0.27274 -0.25060 -0.24821 -0.14534 -0.14194 0.11241 0.11731 0.12847 0.17370 0.18803 0.19821 0.21064 0.21249 0.22471 0.23143 0.24308 0.25098 0.25767 0.27778 0.27856 0.28972 0.30251 0.32364 0.33431 0.36557 0.37299 0.38542 0.38932 0.39982 0.40524 0.40746 0.42077 0.42331 0.43316 0.43604 0.44938 0.45944 0.47873 0.49683 0.50937 0.52610 0.53578 0.55016 0.55557 0.55719 0.56663 0.57245 0.57596 0.58478 0.58851 0.59721 0.61106 0.61998 0.63738 0.64049 0.65241 0.66151 0.66521 0.67148 0.68667 0.69772 0.70498 0.71689 0.71897 0.72996 0.73650 0.73792 0.74876 0.75126 0.75797 0.76641 0.77969 0.78300 0.78917 0.79452 0.80505 0.81158 0.82047 0.84515 0.85601 0.86042 0.86600 0.88537 0.90931 0.92197 0.94287 0.95352 0.96741 0.97506 0.98105 0.99483 1.01299 1.02040 1.03265 1.05310 1.06483 1.07241 1.08295 1.11357 1.14249 1.15600 1.15713 1.16847 1.18569 1.19847 1.21833 1.23740 1.24538 1.26088 1.26504 1.28802 1.28961 1.30572 1.31369 1.37625 1.39884 1.42783 1.44473 1.47535 1.52132 1.53416 1.55437 1.56743 1.56948 1.59044 1.59642 1.61424 1.62719 1.64990 1.65221 1.67017 1.68761 1.69181 1.69938 1.70361 1.71835 1.72463 1.74507 1.75814 1.76463 1.77894 1.78101 1.79956 1.80882 1.81005 1.83705 1.84146 1.84876 1.86641 1.87498 1.89499 1.90324 1.90520 1.92255 1.93035 1.93605 1.95906 1.96714 1.99618 2.01434 2.03998 2.04953 2.05420 2.06531 2.07168 2.07534 2.08134 2.09712 2.10924 2.13293 2.14201 2.15350 2.17149 2.19149 2.19667 2.21077 2.22443 2.24111 2.26884 2.28472 2.29972 2.32854 2.34245 2.36475 2.37639 2.39830 2.40998 2.43584 2.45920 2.47114 2.48592 2.52189 2.53746 2.54978 2.55794 2.59292 2.62340 2.65021 2.66402 2.70393 2.71153 2.73359 2.74953 2.76848 2.77177 2.77778 2.78547 2.78877 2.79393 2.83016 2.84107 2.87617 2.89022 2.90358 2.91950 2.95258 2.96982 2.97764 2.98763 3.00797 3.01054 3.05344 3.05475 3.07075 3.09550 3.12236 3.14165 3.16643 3.20823 3.23175 3.23846 3.24983 3.29924 3.30906 3.32976 3.36623 3.38437 3.40728 3.43497 3.44546 3.45639 3.51692 3.53142 3.54842 3.56477 3.60578 3.63256 3.64338 3.68254 3.76535 3.83835 3.90748 3.93553 3.95021 4.00517 4.09086 4.13024 4.17661 4.20032 4.21145 4.24446 4.28545 4.29938 4.36251 4.37623 4.41087 4.46349 4.50099 4.53205 4.55092 4.73196 4.99115 5.12607 5.26229 5.28632 5.34687 5.47735 5.66458 5.78125 5.82388 5.86519 6.70246 7.66711 7.72359 7.79448 23.72242 23.92874 23.94639 23.99275 24.06696 24.07714 24.12074 24.13577 24.25344 24.27552 24.36626 47.99104 50.11706 50.23223 50.29518 290.00590 290.05539 290.151431020 .94636 1-A. 9.2647 2.5975 -1.4671 9.7332 -143.8311 -109.5479 -108.1027 -11.5487 8.8882 5.6756 -23.3372 10.9460 12.3912 -11.5487 8.8882 5.6756 153.0625 86.6108 -2.7968 4.8567 32.9555 -33.5764 39.3507 28.4147 1.3165 -17.4311 -2741.2461 -1741.1138 -593.0682 -44.7182 129.9260 47.6475 23.5087 13.2814 10.2813 -679.3083 -562.5049 -367.9362 59.8954 -17.5625 -23.2956 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 0 260.0199 AuxInfo=1/0/N:10,4,18,5,19,16,8,11,9,6,12,27,14,26,20/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,14.1/rA:27HHHC3C3CHCCC3C3CHOHCHC3C3OHHHHHO1Br/rB:;;s1;s2s4;s3;;s6;s7;s4;s5;s6s9s11;s10;s9;s8;s9;s16;s10;s11s18;s8s12;s14;s16;s18;s19;s8;s6;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.466411 0.000000 4.779272 3.051592 0.000000 1.085400 2.146080 4.102715 0.000000 2.143454 1.085290 3.043930 1.387503 0.000000 5.219964 3.121233 1.111454 4.509230 3.242429 0.000000 4.465206 2.329971 3.774711 3.945043 2.714051 3.104011 0.000000 6.371873 4.442605 2.196405 5.504786 4.312537 1.562139 3.966826 0.000000 5.143557 2.986441 3.466820 4.446610 3.143229 2.606781 1.102219 3.098338 0.000000 2.151566 3.392925 4.698520 1.392074 2.410509 5.165480 4.853730 5.850014 5.149318 0.000000 3.401452 2.148709 2.613753 2.421978 1.398211 2.622600 2.648220 3.257446 2.558629 2.804922 0.000000 4.649670 2.696756 2.214595 3.788791 2.507015 1.608230 2.163078 2.087538 1.550303 4.303883 1.499584 0.000000 2.482999 4.289576 5.675648 2.153898 3.394565 6.211001 5.845337 6.898545 6.200913 1.085087 3.890002 5.388933 0.000000 6.275119 3.914210 3.797118 5.653037 4.289729 2.735180 2.071605 3.083594 1.395819 6.435768 3.747954 2.429823 7.498079 0.000000 6.799409 5.119020 2.459740 5.907133 4.866230 2.290081 4.963131 1.098078 4.135127 6.081898 3.791682 2.934343 7.069485 4.179770 0.000000 5.943577 4.159548 4.734170 5.174412 4.072555 3.892636 2.155797 3.899122 1.526204 5.607625 3.297134 2.562347 6.603422 2.308821 4.859685 0.000000 6.717383 4.844883 5.530960 6.044754 4.928966 4.593940 2.590106 4.614198 2.137100 6.574951 4.300562 3.465442 7.549402 2.386803 5.628425 1.086786 0.000000 3.386733 3.856593 4.419376 2.400477 2.771572 4.793951 4.819203 5.118122 4.817784 1.389755 2.419235 3.802684 2.153039 6.091969 5.254929 5.080498 6.127829 0.000000 3.859383 3.382507 3.455722 2.774047 2.399423 3.625017 3.876215 3.803770 3.648735 2.412088 1.393362 2.526327 3.396912 4.852054 4.046637 3.953030 5.030848 1.390064 0.000000 5.824809 4.095559 2.770754 4.857427 3.735490 2.177284 3.384275 1.439055 2.464851 5.041633 2.443747 1.440498 6.096232 2.983256 2.104018 2.870934 3.770441 4.174021 2.787827 0.000000 6.091542 3.651449 3.100620 5.520346 4.134866 2.065213 2.408267 2.728878 1.917173 6.383780 3.707592 2.384937 7.444569 1.043211 3.768966 3.180704 3.405325 6.116415 4.900221 3.050913 0.000000 6.516618 4.801895 4.781411 5.632452 4.557061 3.949137 3.043417 3.527789 2.162358 5.862468 3.499142 2.670745 6.865173 2.738243 4.370605 1.087667 1.788233 5.091916 3.869429 2.394456 3.531726 0.000000 4.287537 4.942148 5.263217 3.386871 3.857157 5.657445 5.796593 5.769933 5.708006 2.148912 3.398238 4.670269 2.481539 6.969494 5.768143 5.793834 6.846961 1.085605 2.145458 4.786635 7.035717 5.663949 0.000000 4.942424 4.269179 3.754752 3.857146 3.375887 3.793510 4.349751 3.514024 3.858763 3.397924 2.133588 2.715540 4.297982 4.930831 3.634044 3.924722 5.004158 2.156239 1.083190 2.387504 5.052231 3.544590 2.482131 0.000000 7.246937 5.135299 3.062123 6.417264 5.147809 2.219621 4.256493 1.095668 3.300626 6.837728 4.138086 2.769766 7.902432 2.836529 1.799078 3.982759 4.474109 6.113130 4.760562 2.103862 2.547990 3.573107 6.762855 4.412550 0.000000 5.701529 3.371385 2.050418 5.185110 3.875120 1.330207 3.142659 2.513749 2.843799 6.077065 3.603054 2.533942 7.101283 2.457294 3.297187 4.275555 4.712455 5.902768 4.790243 3.261509 1.457433 4.533254 6.837244 5.043065 2.660146 0.000000 5.391574 4.380473 5.765756 4.683242 4.037768 5.198494 2.971788 5.365577 2.962463 4.884826 3.535236 3.636399 5.696397 4.103241 6.182974 1.968695 2.485728 4.487512 3.811559 4.094296 4.860476 2.504056 5.079988 3.978416 5.704100 5.738851 0.000000 C11H12BrO3(1-) 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 0 260.0199 AuxInfo=1/0/N:10,4,18,5,19,16,8,11,9,6,12,27,14,26,20/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,14.1/rA:27HHHC3C3CHCCC3C3CHOHCHC3C3OHHHHHO1Br/rB:;;s1;s2s4;s3;;s6;s7;s4;s5;s6s9s11;s10;s9;s8;s9;s16;s10;s11s18;s8s12;s14;s16;s18;s19;s8;s6;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5123187 0.4434608 0.2906823 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= 383 383 383 383 383 MxSgAt= 27 MxSgA2= 27. 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. NBasis= 368 RedAO= T EigKep= 1.73D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 381 381 383 383 383 MxSgAt= 27 MxSgA2= 27. 1 3.64502408e+00 1.02192958e+00 -5.77217910e-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 1 1 1 6 6 6 1 6 6 6 6 6 1 8 1 6 1 6 6 8 1 1 1 1 1 8 35 -0.000192014 0.002066124 -0.000011352 0.002581019 -0.000770108 -0.000387676 -0.006257983 0.001947804 0.007106521 0.006222163 -0.010215767 -0.000587035 -0.010559958 -0.007716091 -0.002739333 0.096561397 0.034897450 -0.010378531 -0.001898005 -0.012491494 -0.004273479 0.000053122 -0.021207919 -0.023468020 -0.007474741 0.016173092 -0.011138556 0.004267408 -0.002508193 0.000947097 -0.006364602 -0.004827181 0.009609261 -0.028852596 0.014136994 0.023254519 -0.002287870 0.000869617 0.000073672 0.017527982 0.017818452 0.021393899 0.009578046 -0.007104333 0.002801856 0.021246291 -0.010497229 0.003477257 -0.007993008 -0.003846347 -0.010737546 0.008115451 0.008631267 -0.001085385 -0.001513753 0.012870307 -0.002899598 -0.009469586 -0.015283623 0.020323047 -0.024640344 -0.027449124 -0.011110524 -0.003938072 0.013060314 -0.000412912 -0.001276538 -0.001530283 0.000098375 0.005580660 0.000382684 0.000131125 -0.011548592 0.004672465 -0.007270133 -0.044659597 -0.001349683 -0.011119212 -0.002806282 -0.000729195 0.008402661 0.096561397 0.016339110 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3226.25086395673 -3226.25086524600 -0.000001289268 -3226.25086534509 -0.000000099089 -3226.25086535143 -0.000000006335 -3226.25086535387 -0.000000002449 -3226.25086535390 -0.000000000025 -3226.25086535393 -0.000000000027 -3226.25086535 7 3.221041935905e+03 -1.047099200047e+04 2.637319164766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 469173 IEndB= 469173 NGot= 2952790016 MDV= 2952486094 LenX= 2952486094 LenY= 2952337428 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT28304.400S 2021-06-10T14:08:19.000+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 H H H C C C H C C C C C H O H C H C C O H H H H H O Br 0.104339 0.114447 0.031979 -0.119285 -0.078939 0.000042 0.110843 0.051796 0.056806 -0.147095 -0.111237 0.107782 0.100919 -0.390108 0.043824 -0.300072 0.157925 -0.120045 -0.087258 -0.389382 0.244950 0.171701 0.103195 0.106807 0.061948 -0.714986 -0.110896 -1.00000 -483.03069 -62.58205 -56.37743 -56.37396 -56.37389 -19.17127 -19.12260 -19.05713 -10.26718 -10.26315 -10.25688 -10.24072 -10.23847 -10.23612 -10.23556 -10.23457 -10.23417 -10.22943 -10.22643 -8.74094 -6.56337 -6.55157 -6.55135 -2.66356 -2.66027 -2.66010 -2.65062 -2.65062 -1.07957 -1.02095 -0.94873 -0.90807 -0.84634 -0.81284 -0.79377 -0.75012 -0.71384 -0.70445 -0.64774 -0.63314 -0.61707 -0.56671 -0.55592 -0.50862 -0.50831 -0.49026 -0.48573 -0.46684 -0.45557 -0.45186 -0.44266 -0.42742 -0.41284 -0.41112 -0.38879 -0.38610 -0.37380 -0.36764 -0.36105 -0.34823 -0.31573 -0.30499 -0.30177 -0.28426 -0.27660 -0.26941 -0.25023 -0.19936 -0.19341 0.11099 0.11584 0.13269 0.17325 0.19726 0.20445 0.20782 0.22188 0.23226 0.23826 0.24541 0.25305 0.26981 0.27251 0.28555 0.29339 0.31037 0.32513 0.33957 0.37608 0.37968 0.38154 0.39280 0.40355 0.40623 0.41307 0.42109 0.43416 0.43624 0.44059 0.46184 0.46874 0.48488 0.49527 0.50206 0.52869 0.53970 0.54505 0.54938 0.55672 0.56308 0.56958 0.57291 0.58059 0.59359 0.59664 0.60062 0.61892 0.62157 0.63663 0.64179 0.65226 0.66663 0.67905 0.68747 0.69185 0.70264 0.70804 0.72478 0.73159 0.73344 0.73683 0.74251 0.74850 0.74971 0.76904 0.77380 0.77660 0.78381 0.79128 0.79773 0.80774 0.81669 0.83002 0.84626 0.85081 0.86242 0.87853 0.87992 0.91353 0.93148 0.94937 0.96597 0.97760 0.98659 0.99511 1.00112 1.01476 1.04050 1.05257 1.06998 1.07444 1.11763 1.12134 1.13836 1.15810 1.16056 1.16980 1.19270 1.20041 1.21463 1.22514 1.23858 1.25372 1.27650 1.29134 1.31188 1.33243 1.37601 1.38927 1.39662 1.41405 1.43964 1.45223 1.47632 1.51339 1.53731 1.56435 1.58199 1.59137 1.59887 1.62887 1.63780 1.65333 1.66471 1.66858 1.67587 1.69027 1.71019 1.71279 1.72758 1.73143 1.74487 1.76032 1.76473 1.78195 1.78861 1.79426 1.80344 1.81471 1.83273 1.84689 1.85531 1.86157 1.87713 1.88288 1.89441 1.90386 1.91423 1.92115 1.94297 1.94879 1.95900 1.97830 2.00197 2.02196 2.05081 2.05856 2.06310 2.06557 2.07686 2.08545 2.09357 2.11013 2.12083 2.13673 2.14635 2.15969 2.18947 2.20835 2.21470 2.22750 2.24848 2.26215 2.29095 2.29337 2.34388 2.34683 2.35215 2.36877 2.38707 2.41426 2.44985 2.46745 2.47854 2.49828 2.52973 2.54068 2.55249 2.59159 2.61042 2.61925 2.65411 2.67971 2.71788 2.73924 2.74333 2.74737 2.75723 2.76947 2.77409 2.78229 2.79160 2.82036 2.83173 2.83814 2.87599 2.88951 2.90922 2.92529 2.93611 2.96223 2.97257 2.97593 2.98791 3.00477 3.03916 3.06558 3.07238 3.07977 3.09889 3.14061 3.17281 3.20973 3.22724 3.23263 3.26698 3.30277 3.31943 3.36209 3.39555 3.40319 3.43559 3.45606 3.48373 3.50678 3.52883 3.53075 3.53758 3.60155 3.62928 3.63550 3.65601 3.66402 3.77991 3.88633 3.91071 3.93445 3.98095 4.03221 4.09238 4.12441 4.14752 4.18377 4.20067 4.26386 4.28563 4.29611 4.34340 4.35219 4.40039 4.43299 4.49736 4.52308 4.54261 4.73980 5.00199 5.17223 5.21871 5.26021 5.26960 5.59394 5.64895 5.75744 5.85144 5.94238 6.65531 7.66436 7.69394 7.79593 23.70516 23.95161 23.98103 23.99606 24.02472 24.08365 24.13204 24.14454 24.27864 24.30089 24.39207 47.95621 50.15786 50.22602 50.28880 290.00303 290.03086 290.150671020 .90192 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 H H H C C C H C C C C C H O H C H C C O H H H H H O Br 0.106337 0.118180 0.053869 -0.126324 -0.094734 0.025414 0.098681 0.029392 0.142729 -0.139386 -0.055560 -0.015056 0.102950 -0.500644 0.069987 -0.302161 0.170413 -0.125561 -0.083169 -0.407301 0.256867 0.171231 0.104810 0.107203 0.078068 -0.632038 -0.154197 -1.00000 3.02296570e+00 -2.78023227e-01 -8.37703364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6836 -0.7067 -2.1292 8.0044 -138.3766 -114.9639 -107.7858 -5.5800 10.4055 -0.0128 -18.0011 5.4115 12.5896 -5.5800 10.4055 -0.0128 132.5957 75.8207 2.1438 22.2345 16.6716 -41.5749 33.1091 17.5114 -4.0246 -4.8731 -2552.0832 -2046.5157 -628.8313 31.8662 121.7724 73.3130 -11.6138 -1.2723 -2.3296 -729.8100 -526.8725 -424.8693 26.2633 21.6168 11.6007 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -3226.2508654 7.427E-9 9.889E-6 -6.7109438,10.8068072,-4.0958635,-4.2537051,9.9018482,3.6160819 C01 [X(C11H12Br1O3)] -2.8194015 -0.4115181 1.3412657 -0.000004032 -0.000004470 -0.000003224 -0.000004340 -0.000000159 -0.000006642 -0.000011661 -0.000016479 0.000000511 -0.000009018 0.000001695 -0.000002189 0.000008186 0.000004666 -0.000000642 -0.000002871 0.000028209 0.000011276 -0.000001434 0.000020697 0.000003568 0.000004638 -0.000010798 -0.000020691 0.000004061 -0.000016037 -0.000011669 -0.000006603 -0.000000518 -0.000000445 0.000004409 -0.000016931 0.000006813 0.000001794 0.000011224 -0.000001736 -0.000000570 -0.000006666 0.000003316 -0.000007587 0.000018601 -0.000040266 0.000002131 -0.000002551 0.000001431 0.000008771 0.000013161 -0.000005843 0.000006992 0.000015082 0.000001782 0.000001210 -0.000010475 0.000001831 -0.000003689 -0.000003451 -0.000005575 -0.000005556 -0.000009504 0.000009811 -0.000008266 -0.000009602 0.000019951 0.000000318 0.000002775 -0.000004171 0.000002026 -0.000006384 0.000005965 0.000004594 -0.000006040 0.000007548 0.000002890 0.000000505 0.000008357 0.000005888 -0.000002632 0.000016988 0.000007718 0.000006081 0.000003944 260.0199 AuxInfo=1/0/N:10,4,18,5,19,16,8,11,9,6,12,27,14,26,20/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,14.1/rA:27HHHC3C3CHCCC3C3CHOHCHC3C3OHHHHHO1Br/rB:;;s1;s2s4;s3;;s6;s7;s4;s5;s6s9s11;s10;s9;s8;s9;s16;s10;s11s18;s8s12;s14;s16;s18;s19;s8;s6;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 DGARAY Auto-generated custom job for Int5D EM64L-G09RevD.01 75 C1[X(C11H12BrO3)] RwB97XD 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311G(d,p) Freq 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 0 260.0199 AuxInfo=1/0/N:10,4,18,5,19,16,8,11,9,6,12,27,14,26,20/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,14.1/rA:27HHHC3C3CHCCC3C3CHOHCHC3C3OHHHHHO1Br/rB:;;s1;s2s4;s3;;s6;s7;s4;s5;s6s9s11;s10;s9;s8;s9;s16;s10;s11s18;s8s12;s14;s16;s18;s19;s8;s6;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Auto-generated custom job for Int5D Redundant internal coordinates found in file. 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 1 1 1 12 12 12 1 12 12 12 12 12 1 16 1 12 1 12 12 16 1 1 1 1 1 16 79 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 15.9949146 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 78.9183361 1 1 1 0 0 0 1 0 0 0 0 0 1 0 1 0 1 0 0 0 1 1 1 1 1 0 3 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -5.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -3.6000000 -5.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -24.5000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "Int5D.chk" Berny optimization. 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 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 14 16 16 16 18 18 19 4 5 6 5 10 11 8 12 26 9 15 20 25 12 14 16 13 18 12 19 20 21 17 22 27 19 23 24 1.0854 1.0853 1.1115 1.3875 1.3921 1.3982 1.5621 1.6082 1.3302 1.1022 1.0981 1.4391 1.0957 1.5503 1.3958 1.5262 1.0851 1.3898 1.4996 1.3934 1.4405 1.0432 1.0868 1.0877 1.9687 1.3901 1.0856 1.0832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 1 5 2 2 4 3 3 3 8 8 12 6 6 6 15 15 20 7 7 7 12 12 14 4 4 13 5 5 12 6 6 6 9 9 11 9 9 9 9 17 17 22 10 10 19 11 11 18 8 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 16 16 16 16 16 16 18 18 18 19 19 19 20 5 10 10 4 11 11 8 12 26 12 26 26 15 20 25 20 25 25 12 14 16 14 16 16 13 18 18 12 19 19 9 11 20 11 20 20 21 17 22 27 22 27 27 19 23 23 18 24 24 12 119.6742 120.0507 120.2747 119.9296 119.2753 120.784 109.3154 107.6292 113.9309 82.3501 120.4986 118.858 117.7695 92.9248 112.0652 111.3433 110.1884 111.4829 108.0794 111.5126 109.1428 111.0186 112.7881 104.3094 120.2955 119.2905 120.412 119.758 118.5262 121.639 111.2274 115.0581 90.9785 114.0434 110.9505 112.4255 102.6738 108.5764 110.5145 115.3319 110.6481 105.2006 106.4331 120.3882 119.9812 119.6305 120.7217 118.4376 120.8403 92.9297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 1 1 10 10 1 1 5 5 2 2 4 4 3 3 3 12 12 12 26 26 26 3 3 3 8 8 8 26 26 26 6 15 25 7 7 7 14 14 14 16 16 16 7 12 16 7 7 7 12 12 12 14 14 14 4 4 13 13 5 5 5 19 19 19 5 5 12 12 6 9 11 10 10 23 23 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 18 18 18 18 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 12 12 12 12 12 12 19 19 19 19 20 20 20 19 19 19 19 2 11 2 11 13 18 13 18 12 19 12 19 15 20 25 15 20 25 15 20 25 9 11 20 9 11 20 9 11 20 12 12 12 6 11 20 6 11 20 6 11 20 21 21 21 17 22 27 17 22 27 17 22 27 19 23 19 23 6 9 20 6 9 20 18 24 18 24 8 8 8 11 24 11 24 -1.1346 -179.9141 178.6182 -0.1612 -0.4294 179.0576 179.8187 -0.6944 -0.7697 -177.6351 178.0177 1.1523 16.5059 -99.5193 145.8736 122.5708 6.5455 -108.0615 -118.3474 125.6273 11.0203 -145.6509 -14.0372 101.3773 106.4404 -121.9459 -6.5313 -14.2676 117.3461 -127.2394 -7.2557 -128.6443 107.8533 93.0245 -39.1063 -167.2845 -29.5694 -161.7002 70.1216 -146.2244 81.6448 -46.5334 -78.8385 41.7455 163.4963 -78.5199 159.9498 39.1987 161.3382 39.8079 -80.9431 40.764 -80.7663 158.4827 0.543 -179.5777 -179.9707 -0.0913 -67.6226 62.6371 -169.941 109.1425 -120.5979 6.824 -1.3043 178.9202 -178.1079 2.1166 7.0385 -106.1837 124.7684 0.469 -179.761 -179.4107 0.3593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 5.00e-02 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00261 0.00286 0.00657 0.00886 0.01609 0.01767 0.01853 0.02116 0.02313 0.02379 0.02432 0.02533 0.02866 0.03045 0.03686 0.03966 0.04303 0.04547 0.05025 0.05226 0.05735 0.06061 0.06276 0.06900 0.07331 0.07906 0.08466 0.08652 0.09613 0.10746 0.10842 0.11166 0.11345 0.11721 0.12141 0.12431 0.12483 0.13381 0.13893 0.16746 0.17996 0.18597 0.19189 0.19342 0.19524 0.19818 0.22018 0.22515 0.25378 0.26231 0.27458 0.28308 0.28731 0.28992 0.29470 0.31900 0.32493 0.32692 0.34080 0.35427 0.35569 0.35632 0.35872 0.36026 0.36205 0.37083 0.38097 0.42110 0.42702 0.47544 0.48042 0.48136 0.51870 0.55123 0.82793 Angle between quadratic step and forces= 77.50 degrees. 1 2 0.00028093 0.00000004 0.00000003 0.00000000 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 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 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 2.05111 2.05090 2.10034 2.62200 2.63064 2.64224 2.95201 3.03911 2.51373 2.08289 2.07507 2.71942 2.07051 2.92965 2.63772 2.88411 2.05052 2.62626 2.83380 2.63307 2.72215 1.97138 2.05373 2.05539 3.72030 2.62684 2.05150 2.04693 2.08871 2.09528 2.09919 2.09317 2.08175 2.10808 1.90791 1.87848 1.98847 1.43728 2.10310 2.07446 2.05547 1.62184 1.95591 1.94331 1.92315 1.94574 1.88634 1.94626 1.90490 1.93764 1.96852 1.82054 2.09955 2.08201 2.10159 2.09017 2.06867 2.12300 1.94128 2.00814 1.58788 1.99043 1.93645 1.96219 1.79200 1.89502 1.92884 2.01292 1.93117 1.83610 1.85761 2.10117 2.09407 2.08795 2.10699 2.06713 2.10906 1.62193 -0.01980 -3.14009 3.11748 -0.00281 -0.00749 3.12514 3.13843 -0.01212 -0.01343 -3.10032 3.10699 0.02011 0.28808 -1.73694 2.54597 2.13926 0.11424 -1.88603 -2.06555 2.19261 0.19234 -2.54209 -0.24500 1.76937 1.85774 -2.12836 -0.11399 -0.24902 2.04808 -2.22075 -0.12664 -2.24527 1.88240 1.62358 -0.68253 -2.91966 -0.51608 -2.82220 1.22385 -2.55210 1.42497 -0.81216 -1.37599 0.72860 2.85355 -1.37043 2.79165 0.68415 2.81588 0.69478 -1.41272 0.71147 -1.40964 2.76604 0.00948 -3.13422 -3.14108 -0.00159 -1.18024 1.09322 -2.96603 1.90490 -2.10483 0.11910 -0.02276 3.12275 -3.10857 0.03694 0.12285 -1.85325 2.17762 0.00819 -3.13742 -3.13131 0.00627 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00008 -0.00007 -0.00002 0.00005 -0.00001 0.00007 0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00013 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00018 -0.00009 0.00013 0.00001 0.00005 0.00002 0.00002 -0.00006 0.00003 0.00002 0.00003 -0.00007 0.00005 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 -0.00009 -0.00004 0.00002 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00009 -0.00001 -0.00010 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00007 0.00012 -0.00015 0.00004 0.00030 0.00030 0.00040 0.00022 0.00022 0.00032 0.00025 0.00025 0.00035 -0.00038 -0.00041 -0.00040 -0.00019 -0.00023 -0.00022 -0.00026 -0.00029 -0.00029 -0.00024 -0.00024 -0.00024 0.00005 0.00014 0.00005 0.00007 0.00015 0.00006 0.00008 0.00017 0.00008 0.00004 0.00007 0.00009 0.00002 -0.00005 -0.00001 -0.00005 -0.00012 -0.00007 -0.00004 -0.00011 -0.00007 0.00003 0.00002 0.00003 0.00003 -0.00007 -0.00018 -0.00007 -0.00027 -0.00038 -0.00028 -0.00003 -0.00001 0.00017 0.00019 0.00024 0.00032 0.00020 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00008 -0.00007 -0.00002 0.00005 -0.00001 0.00007 0.00001 -0.00002 -0.00001 -0.00005 0.00000 0.00001 -0.00003 0.00001 0.00003 -0.00013 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00018 -0.00009 0.00013 0.00001 0.00005 0.00002 0.00002 -0.00006 0.00003 0.00002 0.00003 -0.00007 0.00005 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00003 -0.00009 -0.00004 0.00002 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00009 -0.00001 -0.00010 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00007 0.00012 -0.00015 0.00004 0.00030 0.00030 0.00040 0.00022 0.00022 0.00032 0.00025 0.00025 0.00035 -0.00038 -0.00041 -0.00040 -0.00019 -0.00023 -0.00022 -0.00026 -0.00029 -0.00029 -0.00024 -0.00024 -0.00024 0.00005 0.00014 0.00005 0.00007 0.00015 0.00006 0.00008 0.00017 0.00008 0.00004 0.00007 0.00009 0.00002 -0.00005 -0.00001 -0.00005 -0.00012 -0.00007 -0.00004 -0.00011 -0.00007 0.00003 0.00002 0.00003 0.00003 -0.00007 -0.00018 -0.00007 -0.00027 -0.00038 -0.00028 -0.00003 -0.00001 0.00017 0.00019 0.00024 0.00032 0.00020 -0.00001 -0.00003 0.00000 -0.00002 2.05111 2.05090 2.10036 2.62201 2.63064 2.64226 2.95210 3.03904 2.51370 2.08294 2.07506 2.71949 2.07052 2.92963 2.63770 2.88406 2.05051 2.62627 2.83377 2.63308 2.72218 1.97125 2.05374 2.05541 3.72028 2.62685 2.05150 2.04695 2.08870 2.09529 2.09919 2.09316 2.08175 2.10807 1.90773 1.87839 1.98860 1.43729 2.10315 2.07448 2.05549 1.62179 1.95594 1.94333 1.92318 1.94567 1.88639 1.94623 1.90488 1.93763 1.96855 1.82052 2.09955 2.08202 2.10159 2.09012 2.06868 2.12303 1.94120 2.00810 1.58789 1.99050 1.93648 1.96220 1.79200 1.89501 1.92881 2.01289 1.93125 1.83609 1.85760 2.10117 2.09407 2.08794 2.10698 2.06711 2.10908 1.62190 -0.01989 -3.14010 3.11737 -0.00284 -0.00753 3.12512 3.13841 -0.01213 -0.01351 -3.10019 3.10684 0.02015 0.28839 -1.73663 2.54638 2.13948 0.11446 -1.88571 -2.06530 2.19286 0.19269 -2.54246 -0.24541 1.76897 1.85754 -2.12858 -0.11421 -0.24928 2.04778 -2.22103 -0.12687 -2.24551 1.88215 1.62364 -0.68239 -2.91961 -0.51602 -2.82205 1.22392 -2.55202 1.42514 -0.81208 -1.37595 0.72867 2.85364 -1.37041 2.79160 0.68414 2.81584 0.69466 -1.41280 0.71143 -1.40975 2.76598 0.00950 -3.13420 -3.14105 -0.00157 -1.18031 1.09304 -2.96610 1.90462 -2.10521 0.11883 -0.02279 3.12274 -3.10840 0.03713 0.12308 -1.85294 2.17782 0.00818 -3.13745 -3.13131 0.00625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001132 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.935839e-08 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 1 2 3 4 4 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 14 16 16 16 18 18 19 4 5 6 5 10 11 8 12 26 9 15 20 25 12 14 16 13 18 12 19 20 21 17 22 27 19 23 24 1.0854 1.0853 1.1115 1.3875 1.3921 1.3982 1.5621 1.6082 1.3302 1.1022 1.0981 1.4391 1.0957 1.5503 1.3958 1.5262 1.0851 1.3898 1.4996 1.3934 1.4405 1.0432 1.0868 1.0877 1.9687 1.3901 1.0856 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 5 2 2 4 3 3 3 8 8 12 6 6 6 15 15 20 7 7 7 12 12 14 4 4 13 5 5 12 6 6 6 9 9 11 9 9 9 9 17 17 22 10 10 19 11 11 18 8 4 4 4 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 14 16 16 16 16 16 16 18 18 18 19 19 19 20 5 10 10 4 11 11 8 12 26 12 26 26 15 20 25 20 25 25 12 14 16 14 16 16 13 18 18 12 19 19 9 11 20 11 20 20 21 17 22 27 22 27 27 19 23 23 18 24 24 12 119.6742 120.0507 120.2747 119.9296 119.2753 120.784 109.3154 107.6292 113.9309 82.3501 120.4986 118.858 117.7695 92.9248 112.0652 111.3433 110.1884 111.4829 108.0794 111.5126 109.1428 111.0186 112.7881 104.3094 120.2955 119.2905 120.412 119.758 118.5262 121.639 111.2274 115.0581 90.9785 114.0434 110.9505 112.4255 102.6738 108.5764 110.5145 115.3319 110.6481 105.2006 106.4331 120.3882 119.9812 119.6305 120.7217 118.4376 120.8403 92.9297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 10 10 1 1 5 5 2 2 4 4 3 3 3 12 12 12 26 26 26 3 3 3 8 8 8 26 26 26 6 15 25 7 7 7 14 14 14 16 16 16 7 12 16 7 7 7 12 12 12 14 14 14 4 4 13 13 5 5 5 19 19 19 5 5 12 12 6 9 11 10 10 23 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 18 18 18 5 5 5 5 10 10 10 10 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 20 20 20 12 12 12 12 12 12 12 12 12 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 12 12 12 12 12 12 19 19 19 19 20 20 20 19 19 19 2 11 2 11 13 18 13 18 12 19 12 19 15 20 25 15 20 25 15 20 25 9 11 20 9 11 20 9 11 20 12 12 12 6 11 20 6 11 20 6 11 20 21 21 21 17 22 27 17 22 27 17 22 27 19 23 19 23 6 9 20 6 9 20 18 24 18 24 8 8 8 11 24 11 -1.1346 -179.9141 178.6182 -0.1612 -0.4294 179.0576 179.8187 -0.6944 -0.7697 -177.6351 178.0177 1.1523 16.5059 -99.5193 145.8736 122.5708 6.5455 -108.0615 -118.3474 125.6273 11.0203 -145.6509 -14.0372 101.3773 106.4404 -121.9459 -6.5313 -14.2676 117.3461 -127.2394 -7.2557 -128.6443 107.8533 93.0245 -39.1063 -167.2845 -29.5694 -161.7002 70.1216 -146.2244 81.6448 -46.5334 -78.8385 41.7455 163.4963 -78.5199 159.9498 39.1987 161.3382 39.8079 -80.9431 40.764 -80.7663 158.4827 0.543 -179.5777 -179.9707 -0.0913 -67.6226 62.6371 -169.941 109.1425 -120.5979 6.824 -1.3043 178.9202 -178.1079 2.1166 7.0385 -106.1837 124.7684 0.469 -179.761 -179.4107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 368 A 368 634 385 69 69 1386.4122498213 27 27 27 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0213927994 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Toluene 2.374100 2.238315 0.000000 2.466411 0.000000 4.779272 3.051592 0.000000 1.085400 2.146080 4.102715 0.000000 2.143454 1.085290 3.043930 1.387503 0.000000 5.219964 3.121233 1.111454 4.509230 3.242429 0.000000 4.465206 2.329971 3.774711 3.945043 2.714051 3.104011 0.000000 6.371873 4.442605 2.196405 5.504786 4.312537 1.562139 3.966826 0.000000 5.143557 2.986441 3.466820 4.446610 3.143229 2.606781 1.102219 3.098338 0.000000 2.151566 3.392925 4.698520 1.392074 2.410509 5.165480 4.853730 5.850014 5.149318 0.000000 3.401452 2.148709 2.613753 2.421978 1.398211 2.622600 2.648220 3.257446 2.558629 2.804922 0.000000 4.649670 2.696756 2.214595 3.788791 2.507015 1.608230 2.163078 2.087538 1.550303 4.303883 1.499584 0.000000 2.482999 4.289576 5.675648 2.153898 3.394565 6.211001 5.845337 6.898545 6.200913 1.085087 3.890002 5.388933 0.000000 6.275119 3.914210 3.797118 5.653037 4.289729 2.735180 2.071605 3.083594 1.395819 6.435768 3.747954 2.429823 7.498079 0.000000 6.799409 5.119020 2.459740 5.907133 4.866230 2.290081 4.963131 1.098078 4.135127 6.081898 3.791682 2.934343 7.069485 4.179770 0.000000 5.943577 4.159548 4.734170 5.174412 4.072555 3.892636 2.155797 3.899122 1.526204 5.607625 3.297134 2.562347 6.603422 2.308821 4.859685 0.000000 6.717383 4.844883 5.530960 6.044754 4.928966 4.593940 2.590106 4.614198 2.137100 6.574951 4.300562 3.465442 7.549402 2.386803 5.628425 1.086786 0.000000 3.386733 3.856593 4.419376 2.400477 2.771572 4.793951 4.819203 5.118122 4.817784 1.389755 2.419235 3.802684 2.153039 6.091969 5.254929 5.080498 6.127829 0.000000 3.859383 3.382507 3.455722 2.774047 2.399423 3.625017 3.876215 3.803770 3.648735 2.412088 1.393362 2.526327 3.396912 4.852054 4.046637 3.953030 5.030848 1.390064 0.000000 5.824809 4.095559 2.770754 4.857427 3.735490 2.177284 3.384275 1.439055 2.464851 5.041633 2.443747 1.440498 6.096232 2.983256 2.104018 2.870934 3.770441 4.174021 2.787827 0.000000 6.091542 3.651449 3.100620 5.520346 4.134866 2.065213 2.408267 2.728878 1.917173 6.383780 3.707592 2.384937 7.444569 1.043211 3.768966 3.180704 3.405325 6.116415 4.900221 3.050913 0.000000 6.516618 4.801895 4.781411 5.632452 4.557061 3.949137 3.043417 3.527789 2.162358 5.862468 3.499142 2.670745 6.865173 2.738243 4.370605 1.087667 1.788233 5.091916 3.869429 2.394456 3.531726 0.000000 4.287537 4.942148 5.263217 3.386871 3.857157 5.657445 5.796593 5.769933 5.708006 2.148912 3.398238 4.670269 2.481539 6.969494 5.768143 5.793834 6.846961 1.085605 2.145458 4.786635 7.035717 5.663949 0.000000 4.942424 4.269179 3.754752 3.857146 3.375887 3.793510 4.349751 3.514024 3.858763 3.397924 2.133588 2.715540 4.297982 4.930831 3.634044 3.924722 5.004158 2.156239 1.083190 2.387504 5.052231 3.544590 2.482131 0.000000 7.246937 5.135299 3.062123 6.417264 5.147809 2.219621 4.256493 1.095668 3.300626 6.837728 4.138086 2.769766 7.902432 2.836529 1.799078 3.982759 4.474109 6.113130 4.760562 2.103862 2.547990 3.573107 6.762855 4.412550 0.000000 5.701529 3.371385 2.050418 5.185110 3.875120 1.330207 3.142659 2.513749 2.843799 6.077065 3.603054 2.533942 7.101283 2.457294 3.297187 4.275555 4.712455 5.902768 4.790243 3.261509 1.457433 4.533254 6.837244 5.043065 2.660146 0.000000 5.391574 4.380473 5.765756 4.683242 4.037768 5.198494 2.971788 5.365577 2.962463 4.884826 3.535236 3.636399 5.696397 4.103241 6.182974 1.968695 2.485728 4.487512 3.811559 4.094296 4.860476 2.504056 5.079988 3.978416 5.704100 5.738851 0.000000 C11H12BrO3(1-) 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 0 260.0199 AuxInfo=1/0/N:10,4,18,5,19,16,8,11,9,6,12,27,14,26,20/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,14.1/rA:27HHHC3C3CHCCC3C3CHOHCHC3C3OHHHHHO1Br/rB:;;s1;s2s4;s3;;s6;s7;s4;s5;s6s9s11;s10;s9;s8;s9;s16;s10;s11s18;s8s12;s14;s16;s18;s19;s8;s6;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5123187 0.4434608 0.2906823 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. NBasis= 368 RedAO= T EigKep= 1.73D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 381 381 383 383 383 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -3226.25086535392 -3226.25086535 1 3.221041940782e+03 -1.047099200917e+04 2.637319168589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 469173 IEndB= 469173 NGot= 2952790016 MDV= 2952486094 LenX= 2952486094 LenY= 2952337428 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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= 2952789374 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 84 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.46D-14 1.19D-09 XBig12= 8.14D+01 2.87D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.46D-14 1.19D-09 XBig12= 7.11D+00 2.99D-01. 81 vectors produced by pass 2 Test12= 2.46D-14 1.19D-09 XBig12= 2.45D-01 6.94D-02. 81 vectors produced by pass 3 Test12= 2.46D-14 1.19D-09 XBig12= 4.29D-03 8.52D-03. 81 vectors produced by pass 4 Test12= 2.46D-14 1.19D-09 XBig12= 4.24D-05 7.59D-04. 81 vectors produced by pass 5 Test12= 2.46D-14 1.19D-09 XBig12= 2.55D-07 4.60D-05. 81 vectors produced by pass 6 Test12= 2.46D-14 1.19D-09 XBig12= 1.66D-09 3.94D-06. 34 vectors produced by pass 7 Test12= 2.46D-14 1.19D-09 XBig12= 1.00D-11 2.64D-07. 3 vectors produced by pass 8 Test12= 2.46D-14 1.19D-09 XBig12= 6.16D-14 2.45D-08. 2 vectors produced by pass 9 Test12= 2.46D-14 1.19D-09 XBig12= 4.61D-16 2.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 606 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.953 -30.502 148.543 1.567 -2.879 152.022 185.391 -26.324 141.272 -5.019 -3.380 165.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11267.700S 2021-06-10T14:31:54.000+02:00 -483.03069 -62.58205 -56.37743 -56.37396 -56.37389 -19.17127 -19.12260 -19.05713 -10.26718 -10.26315 -10.25688 -10.24072 -10.23847 -10.23612 -10.23556 -10.23457 -10.23417 -10.22943 -10.22643 -8.74094 -6.56337 -6.55157 -6.55135 -2.66356 -2.66027 -2.66010 -2.65062 -2.65062 -1.07957 -1.02095 -0.94873 -0.90807 -0.84634 -0.81284 -0.79377 -0.75012 -0.71384 -0.70445 -0.64774 -0.63314 -0.61707 -0.56671 -0.55592 -0.50862 -0.50831 -0.49026 -0.48573 -0.46684 -0.45557 -0.45186 -0.44266 -0.42742 -0.41284 -0.41112 -0.38879 -0.38610 -0.37380 -0.36764 -0.36105 -0.34823 -0.31573 -0.30499 -0.30177 -0.28426 -0.27660 -0.26941 -0.25023 -0.19936 -0.19341 0.11099 0.11584 0.13269 0.17325 0.19726 0.20445 0.20782 0.22188 0.23226 0.23826 0.24541 0.25305 0.26981 0.27251 0.28555 0.29339 0.31037 0.32513 0.33957 0.37608 0.37968 0.38154 0.39280 0.40355 0.40623 0.41307 0.42109 0.43416 0.43624 0.44059 0.46184 0.46874 0.48488 0.49527 0.50206 0.52869 0.53970 0.54505 0.54938 0.55672 0.56308 0.56958 0.57291 0.58059 0.59359 0.59664 0.60062 0.61892 0.62157 0.63663 0.64179 0.65226 0.66663 0.67905 0.68747 0.69185 0.70264 0.70804 0.72478 0.73159 0.73344 0.73683 0.74251 0.74850 0.74971 0.76904 0.77380 0.77660 0.78381 0.79128 0.79773 0.80774 0.81669 0.83002 0.84626 0.85081 0.86242 0.87853 0.87992 0.91353 0.93148 0.94937 0.96597 0.97760 0.98659 0.99511 1.00112 1.01476 1.04050 1.05257 1.06998 1.07444 1.11763 1.12134 1.13836 1.15810 1.16056 1.16980 1.19270 1.20041 1.21463 1.22514 1.23858 1.25372 1.27650 1.29134 1.31188 1.33243 1.37601 1.38927 1.39662 1.41405 1.43964 1.45223 1.47632 1.51339 1.53731 1.56435 1.58199 1.59137 1.59887 1.62887 1.63780 1.65333 1.66471 1.66858 1.67587 1.69027 1.71019 1.71279 1.72758 1.73143 1.74487 1.76032 1.76473 1.78195 1.78861 1.79426 1.80344 1.81471 1.83273 1.84689 1.85531 1.86157 1.87713 1.88288 1.89441 1.90386 1.91423 1.92115 1.94297 1.94879 1.95900 1.97830 2.00197 2.02196 2.05081 2.05856 2.06310 2.06557 2.07686 2.08545 2.09357 2.11013 2.12083 2.13673 2.14635 2.15969 2.18947 2.20835 2.21470 2.22750 2.24848 2.26215 2.29095 2.29337 2.34388 2.34683 2.35215 2.36877 2.38707 2.41426 2.44985 2.46745 2.47854 2.49828 2.52973 2.54068 2.55249 2.59159 2.61042 2.61925 2.65411 2.67971 2.71788 2.73924 2.74333 2.74737 2.75723 2.76947 2.77409 2.78229 2.79160 2.82036 2.83173 2.83814 2.87599 2.88951 2.90922 2.92529 2.93611 2.96223 2.97257 2.97593 2.98791 3.00477 3.03916 3.06558 3.07238 3.07977 3.09889 3.14061 3.17281 3.20973 3.22724 3.23263 3.26698 3.30277 3.31943 3.36209 3.39555 3.40319 3.43559 3.45606 3.48373 3.50678 3.52883 3.53075 3.53758 3.60155 3.62928 3.63550 3.65601 3.66402 3.77991 3.88633 3.91071 3.93445 3.98095 4.03221 4.09238 4.12441 4.14752 4.18377 4.20067 4.26386 4.28563 4.29611 4.34340 4.35219 4.40039 4.43299 4.49736 4.52308 4.54261 4.73980 5.00199 5.17223 5.21871 5.26021 5.26960 5.59394 5.64895 5.75744 5.85144 5.94238 6.65531 7.66436 7.69394 7.79593 23.70516 23.95161 23.98103 23.99606 24.02472 24.08365 24.13204 24.14454 24.27864 24.30089 24.39207 47.95621 50.15786 50.22602 50.28880 290.00303 290.03086 290.150671020 .90192 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 H H H C C C H C C C C C H O H C H C C O H H H H H O Br 0.106337 0.118180 0.053869 -0.126324 -0.094734 0.025414 0.098681 0.029391 0.142729 -0.139387 -0.055559 -0.015056 0.102950 -0.500644 0.069987 -0.302161 0.170413 -0.125561 -0.083168 -0.407301 0.256867 0.171231 0.104810 0.107203 0.078068 -0.632038 -0.154197 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 5 6 8 9 10 11 12 14 16 18 19 20 26 27 C C C C C C C C O C C C O O Br -0.019987 0.023445 0.079284 0.177446 0.241410 -0.036437 -0.055559 -0.015056 -0.243777 0.039484 -0.020751 0.024035 -0.407301 -0.632038 -0.154197 -1.00000 3.02296540e+00 -2.78022953e-01 -8.37703873e-01 1.95952882e+02 -3.05019203e+01 1.48543258e+02 1.56689859e+00 -2.87913121e+00 1.52022015e+02 -21.6879 -7.2852 -0.0102 -0.0093 -0.0083 19.3728 34.8033 62.0525 74.9161 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 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 31.1448 60.9921 74.5957 93.9255 117.6042 153.6261 183.6569 218.6724 257.5618 288.7166 331.6592 378.3256 388.9900 416.6497 417.4336 481.5935 538.7256 592.0423 632.4011 639.8791 683.0416 698.3058 718.1006 772.7866 777.9858 860.3188 871.3452 913.0591 923.1863 971.1939 992.9436 1000.5825 1009.2194 1019.6811 1036.7497 1054.0065 1063.3322 1078.2158 1099.2989 1110.2181 1129.2434 1173.3322 1176.4615 1181.1624 1198.6127 1203.6736 1238.1198 1256.1673 1269.5537 1288.4341 1318.7300 1328.4990 1351.7769 1361.4060 1368.3917 1400.0990 1458.5743 1485.7402 1521.3081 1534.4389 1630.7010 1651.6966 1676.6651 2339.7881 2851.1655 2978.4756 3012.0353 3078.3886 3128.2422 3173.0354 3180.3767 3193.6698 3204.3875 3208.9950 3226.8481 5.9091 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0.997971e-78 -78.000882 -179.603668 0.147635e+20 19.169188 44.138687 0.168521e-92 -92.773346 -213.618522 1 0.664734e+01 0.822648 1.894217 2 0.338534e+01 0.529602 1.219454 3 0.276303e+01 0.441386 1.016328 4 0.218750e+01 0.339947 0.782757 5 0.173863e+01 0.240206 0.553096 6 0.131849e+01 0.120077 0.276487 7 0.109223e+01 0.038313 0.088219 8 0.905069e+00 -0.043318 -0.099744 9 0.755018e+00 -0.122043 -0.281014 10 0.662819e+00 -0.178605 -0.411253 11 0.562793e+00 -0.249652 -0.574844 12 0.478469e+00 -0.320146 -0.737164 13 0.461865e+00 -0.335485 -0.772483 14 0.422508e+00 -0.374165 -0.861546 15 0.421464e+00 -0.375240 -0.864021 16 0.346803e+00 -0.459918 -1.058999 17 0.294446e+00 -0.530994 -1.222658 18 0.254273e+00 -0.594699 -1.369346 0.249301e+05 4.396725 10.123833 1 0.716612e+01 0.855284 1.969365 2 0.392206e+01 0.593515 1.366618 3 0.330791e+01 0.519553 1.196315 4 0.274391e+01 0.438370 1.009384 5 0.230909e+01 0.363442 0.836856 6 0.191011e+01 0.281059 0.647162 7 0.170123e+01 0.230764 0.531353 8 0.153400e+01 0.185824 0.427877 9 0.140557e+01 0.147852 0.340441 10 0.133026e+01 0.123936 0.285373 11 0.125282e+01 0.097888 0.225396 12 0.119205e+01 0.076294 0.175674 13 0.118068e+01 0.072131 0.166087 14 0.115461e+01 0.062435 0.143762 15 0.115394e+01 0.062182 0.143178 16 0.110850e+01 0.044736 0.103008 17 0.108026e+01 0.033527 0.077199 18 0.106094e+01 0.025691 0.059156 0.100000e+01 0.000000 0.000000 0.175348e+09 8.243902 18.982286 0.337724e+07 6.528562 15.032569 t5D ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6836 -0.7067 -2.1292 8.0044 -138.3766 -114.9639 -107.7858 -5.5799 10.4055 -0.0128 -18.0011 5.4115 12.5896 -5.5799 10.4055 -0.0128 132.5957 75.8207 2.1438 22.2345 16.6716 -41.5749 33.1091 17.5114 -4.0246 -4.8731 -2552.0832 -2046.5158 -628.8313 31.8662 121.7724 73.3131 -11.6137 -1.2723 -2.3296 -729.8100 -526.8726 -424.8693 26.2633 21.6168 11.6007 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