Gaussian 16 GINC-HORCAJUELO ALCAMI Optimization Bromopropylate CONF1 octanol EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 106 106 632 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H16Br2O3)] C1[X(C17H16Br2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 411.9880999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2066,-1.9069,.3947;-5.2971,-1.6876,.381;.1068,2.5276,.5876;.1597,1.1101,-2.6534;-.3455,3.4075,-1.4206;.0244,1.0392,-1.2643;1.2694,.3181,-.7687;-1.2783,.3509,-.849;-.0761,2.4734,-.7074;-.0348,3.7968,1.2841;2.4735,1.009,-.6579;-2.2671,.1056,-1.7928;1.2723,-1.054,-.5548;-1.5157,-.0188,.4741;3.6446,.3569,-.3096;-3.468,-.4939,-1.4353;2.4373,-1.7257,-.2093;-2.7046,-.6243,.8451;-.431,3.4514,2.7013;1.268,4.5644,1.2035;3.6164,-1.0115,-.083;-3.6773,-.8581,-.1165;-.8363,4.3656,.8081;2.5283,2.0741,-.8495;-2.1212,.3692,-2.831;.3634,-1.6318,-.6573;-.7666,.14,1.2383;-.3401,1.8712,-2.9826;4.5632,.9221,-.2239;-4.2182,-.6703,-2.1947;2.4047,-2.7951,-.0489;-2.8555,-.9098,1.8777;.3394,2.8634,3.203;-.5749,4.3694,3.2713;-1.369,2.8958,2.7313;1.5375,4.811,.1763;2.0876,4.0013,1.6532;1.169,5.5038,1.7485; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461661/Gau-3508941.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461661/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 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=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 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 Optimization Bromopropylate CONF1 octanol 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 79 79 16 16 16 12 12 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 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 -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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 9 10 6 28 9 7 8 9 11 13 12 14 19 20 23 15 24 16 25 17 26 18 27 21 29 22 30 21 31 22 32 33 34 35 36 37 38 1.8865 1.8867 1.3089 1.4547 1.3976 0.9681 1.2057 1.5217 1.5307 1.5418 1.3926 1.3887 1.3887 1.3942 1.5115 1.5142 1.0921 1.385 1.0836 1.389 1.0811 1.3884 1.0819 1.3849 1.0818 1.3873 1.0819 1.384 1.082 1.3843 1.0819 1.3876 1.0819 1.0913 1.0902 1.0906 1.0902 1.0913 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 9 6 4 4 4 7 7 8 6 6 11 6 6 12 3 3 5 3 3 3 19 19 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 10 10 10 33 33 34 10 10 10 36 36 37 1 1 15 2 2 16 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 10 28 7 8 9 8 9 9 11 13 13 12 14 14 5 6 6 19 20 23 20 23 23 15 24 24 16 25 25 17 26 26 18 27 27 21 29 29 22 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 119.7525 109.1383 105.5765 112.0147 108.5504 113.257 112.1148 105.3598 119.8849 121.3399 118.4274 120.0698 121.4367 118.4811 125.7598 112.7532 121.4326 105.9653 109.4485 108.4911 113.0362 109.595 110.1366 121.1727 121.1526 117.6727 121.1274 120.8974 117.9735 121.2064 120.7531 118.04 121.089 120.9038 117.9944 119.2255 119.4666 121.3073 119.3107 119.2892 121.3995 119.1959 119.3324 121.4712 119.3259 119.395 121.2785 111.6595 109.4116 111.5719 107.849 108.6661 107.5275 112.1819 111.2645 109.3856 108.6221 107.3576 107.8619 119.4948 119.7524 120.7522 119.7867 119.5488 120.664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 28 28 28 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 3 3 3 20 20 20 23 23 23 3 3 3 19 19 19 23 23 23 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 10 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 6 19 20 23 7 8 9 11 13 11 13 11 13 12 14 12 14 12 14 3 5 3 5 3 5 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 1.0179 -176.3168 153.1917 -84.6229 35.5793 -153.9452 82.3538 -33.562 78.7025 -94.4194 -158.3849 28.4932 -39.3171 147.561 -11.7858 169.5168 -131.0626 50.24 106.0497 -72.6477 -165.0612 17.4735 -48.8235 133.7111 74.7923 -102.673 -174.9496 4.5249 -1.6287 177.8458 174.6212 -5.1235 1.4019 -178.3428 -178.7335 1.7452 0.002 -179.5193 179.088 -2.2423 0.3706 179.0402 61.9473 -178.7375 -59.8767 -57.919 61.3962 -179.743 178.8197 -61.8651 56.9956 62.4745 -59.4442 -178.5125 -179.6778 58.4035 -60.6648 -56.7165 -178.6352 62.2965 0.7496 -179.5182 -178.7426 0.9896 -0.3332 179.9372 179.2017 -0.5279 -0.3021 179.9508 179.4493 -0.2977 -0.4046 179.3219 -179.1118 0.6147 -179.8991 0.3947 0.3738 -179.3324 -179.441 0.2999 0.2828 -179.9763 179.679 -0.6155 -0.5795 179.1259 179.805 0.0635 0.0838 -179.6577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 658 A 632 A 1036 658 2573.7603894896 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 632 RedAO= T EigKep= 1.27D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 8.57D-07 NBFU= 628 Berny optimization. local minimum Step number 18 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00324 0.00551 0.00591 0.00692 0.00733 0.01040 0.01641 0.01799 0.02135 0.02191 0.02228 0.02244 0.02250 0.02256 0.02263 0.02266 0.02268 0.02271 0.02273 0.02282 0.02285 0.02302 0.02320 0.02504 0.02781 0.03798 0.05224 0.05460 0.05642 0.05731 0.05890 0.05895 0.06844 0.08071 0.08492 0.10140 0.13979 0.15398 0.15792 0.15960 0.15991 0.16000 0.16000 0.16001 0.16003 0.16013 0.16032 0.16058 0.16074 0.16130 0.16158 0.17599 0.18387 0.18589 0.18928 0.19284 0.20260 0.22011 0.22057 0.22890 0.23067 0.23688 0.24058 0.24498 0.24960 0.25009 0.25230 0.26132 0.26721 0.28028 0.29895 0.31070 0.31640 0.31868 0.33613 0.34038 0.34660 0.34671 0.34685 0.34748 0.34786 0.34857 0.34932 0.35603 0.35760 0.35768 0.35771 0.35800 0.35990 0.36050 0.36533 0.43168 0.43301 0.43782 0.44559 0.45248 0.47049 0.47478 0.47733 0.47901 0.48115 0.48404 0.49025 0.49353 0.53739 0.63185 0.99923 -2.54298785e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A64 A65 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 3.63903 3.63886 2.49279 2.79770 2.68895 1.83422 2.29567 2.89111 2.91160 2.93577 2.64422 2.63419 2.63495 2.64634 2.86320 2.86869 2.06186 2.62759 2.04982 2.63714 2.04442 2.63743 2.04570 2.62888 2.04501 2.63235 2.04581 2.62485 2.04611 2.62461 2.04584 2.63158 2.04607 2.06659 2.06562 2.06453 2.06350 2.06654 2.06612 2.07860 1.88178 1.85183 1.94550 1.87488 1.99018 1.95140 1.84840 2.07584 2.13042 2.07438 2.09772 2.11037 2.07501 2.19575 1.96754 2.11915 1.83764 1.89193 1.86740 1.99122 1.93418 1.93432 2.11353 2.10010 2.06956 2.11017 2.09423 2.07875 2.11004 2.10394 2.06920 2.11082 2.09695 2.07540 2.07345 2.09824 2.11149 2.07717 2.09468 2.11133 2.07650 2.09471 2.11197 2.07616 2.09598 2.11104 1.93253 1.90954 1.93508 1.89323 1.90105 1.89146 1.93935 1.92735 1.90998 1.90309 1.88914 1.89397 2.08104 2.08383 2.11831 2.08429 2.08186 2.11703 0.01767 -3.08274 2.66215 -1.48355 0.60336 -2.59065 1.51651 -0.50106 1.28913 -1.77500 -2.84594 0.37312 -0.74975 2.46931 -0.04668 3.10856 -2.14297 1.01227 1.98711 -1.14084 -2.84595 0.33478 -0.82105 2.35968 1.35631 -1.74614 -3.08466 0.05506 -0.01802 3.12171 3.07899 -0.05931 0.01480 -3.12350 -3.12747 0.02325 0.00075 -3.13172 3.12709 -0.02100 -0.00103 3.13406 1.06442 -3.13298 -1.04780 -1.00777 1.07802 -3.11999 3.07762 -1.11977 0.96540 1.06988 -1.04428 -3.12806 3.11093 0.99678 -1.08701 -0.97454 -3.08869 1.11071 0.00754 -3.13314 -3.13222 0.01029 0.00106 -3.13896 3.13360 -0.00642 -0.00127 3.14116 3.13709 -0.00367 -0.00050 3.13855 -3.13567 0.00338 -3.13694 0.00651 0.00374 -3.13601 3.14082 -0.00265 -0.00236 3.13736 3.13384 -0.00961 -0.00860 3.13114 -3.14109 0.00237 0.00307 -3.13665 0.00000 0.00000 -0.00002 0.00004 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 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 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 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0.00001 -0.00006 -0.00004 0.00001 -0.00003 0.00006 0.00002 -0.00004 -0.00007 -0.00001 -0.00004 0.00004 0.00003 0.00001 0.00000 -0.00018 -0.00020 -0.00018 -0.00014 -0.00016 -0.00014 -0.00021 -0.00023 -0.00021 -0.00005 -0.00007 -0.00007 -0.00009 -0.00010 -0.00011 0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00001 0.00003 0.00005 -0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 0.00005 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00006 -0.00006 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00014 0.00001 -0.00001 0.00002 0.00004 0.00000 0.00003 0.00002 -0.00000 0.00000 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00005 -0.00006 0.00003 -0.00003 -0.00002 0.00001 0.00007 -0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00006 -0.00004 0.00004 0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00005 0.00004 0.00007 0.00009 0.00006 -0.00097 -0.00092 -0.00101 -0.00023 -0.00023 -0.00025 -0.00025 -0.00017 -0.00016 0.00034 0.00025 0.00041 0.00032 0.00036 0.00027 0.00021 0.00020 0.00013 0.00011 0.00015 0.00014 -0.00003 -0.00002 -0.00004 -0.00003 0.00004 -0.00001 0.00004 -0.00000 -0.00009 -0.00011 -0.00000 -0.00003 0.00009 0.00007 -0.00000 -0.00002 -0.00022 -0.00024 -0.00023 -0.00016 -0.00019 -0.00018 -0.00026 -0.00028 -0.00027 -0.00009 -0.00010 -0.00011 -0.00012 -0.00013 -0.00014 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00002 0.00003 0.00006 0.00000 0.00001 0.00002 0.00003 0.00004 0.00003 0.00005 0.00004 -0.00001 -0.00000 -0.00000 0.00001 -0.00004 -0.00002 -0.00006 -0.00005 0.00001 0.00000 0.00000 -0.00001 3.63903 3.63886 2.49276 2.79784 2.68896 1.83421 2.29569 2.89115 2.91160 2.93580 2.64424 2.63419 2.63496 2.64636 2.86317 2.86867 2.06185 2.62758 2.04982 2.63714 2.04442 2.63744 2.04570 2.62888 2.04501 2.63236 2.04581 2.62485 2.04611 2.62462 2.04584 2.63159 2.04607 2.06659 2.06563 2.06453 2.06351 2.06654 2.06612 2.07861 1.88183 1.85177 1.94553 1.87485 1.99015 1.95141 1.84847 2.07584 2.13044 2.07436 2.09773 2.11039 2.07499 2.19576 1.96756 2.11912 1.83762 1.89187 1.86736 1.99126 1.93422 1.93434 2.11354 2.10010 2.06955 2.11018 2.09424 2.07873 2.11005 2.10395 2.06918 2.11083 2.09696 2.07538 2.07347 2.09823 2.11148 2.07719 2.09467 2.11132 2.07652 2.09470 2.11196 2.07618 2.09597 2.11103 1.93253 1.90955 1.93510 1.89320 1.90106 1.89145 1.93934 1.92737 1.90998 1.90309 1.88913 1.89397 2.08105 2.08385 2.11828 2.08431 2.08187 2.11700 0.01772 -3.08271 2.66222 -1.48346 0.60342 -2.59163 1.51558 -0.50207 1.28889 -1.77523 -2.84619 0.37287 -0.74991 2.46915 -0.04634 3.10881 -2.14256 1.01259 1.98747 -1.14057 -2.84574 0.33498 -0.82092 2.35979 1.35647 -1.74600 -3.08470 0.05504 -0.01805 3.12168 3.07903 -0.05931 0.01484 -3.12350 -3.12756 0.02313 0.00075 -3.13174 3.12718 -0.02094 -0.00103 3.13404 1.06420 -3.13322 -1.04803 -1.00793 1.07783 -3.12017 3.07736 -1.12006 0.96513 1.06979 -1.04437 -3.12817 3.11081 0.99665 -1.08715 -0.97455 -3.08871 1.11067 0.00754 -3.13315 -3.13223 0.01027 0.00106 -3.13897 3.13363 -0.00640 -0.00128 3.14117 3.13712 -0.00361 -0.00050 3.13856 -3.13565 0.00341 -3.13689 0.00653 0.00379 -3.13597 3.14080 -0.00265 -0.00236 3.13737 3.13380 -0.00963 -0.00866 3.13109 -3.14108 0.00237 0.00307 -3.13666 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.001283 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.265388e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 9 10 6 28 9 7 8 9 11 13 12 14 19 20 23 15 24 16 25 17 26 18 27 21 29 22 30 21 31 22 32 33 34 35 36 37 38 1.9257 1.9256 1.3191 1.4805 1.4229 0.9706 1.2148 1.5299 1.5407 1.5535 1.3993 1.394 1.3944 1.4004 1.5151 1.518 1.0911 1.3905 1.0847 1.3955 1.0819 1.3957 1.0825 1.3911 1.0822 1.393 1.0826 1.389 1.0828 1.3889 1.0826 1.3926 1.0827 1.0936 1.0931 1.0925 1.092 1.0936 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 9 6 4 4 4 7 7 8 6 6 11 6 6 12 3 3 5 3 3 3 19 19 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 10 10 10 33 33 34 10 10 10 36 36 37 1 1 15 2 2 16 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 10 28 7 8 9 8 9 9 11 13 13 12 14 14 5 6 6 19 20 23 20 23 23 15 24 24 16 25 25 17 26 26 18 27 27 21 29 29 22 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 119.0947 107.8179 106.102 111.4688 107.423 114.0287 111.807 105.9052 118.9371 122.0642 118.8531 120.1904 120.9156 118.8895 125.8072 112.7318 121.4184 105.2889 108.3995 106.9941 114.0883 110.8205 110.8285 121.0962 120.3269 118.5768 120.9038 119.9903 119.1039 120.8966 120.5469 118.5563 120.9409 120.1464 118.9117 118.8002 120.22 120.9797 119.0131 120.0165 120.9704 118.9749 120.0181 121.007 118.9555 120.0907 120.9537 110.726 109.4087 110.872 108.4739 108.9223 108.3725 111.1168 110.4291 109.4336 109.0388 108.2398 108.5167 119.2348 119.3948 121.3702 119.4212 119.2815 121.2971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 28 28 28 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 3 3 3 20 20 20 23 23 23 3 3 3 19 19 19 23 23 23 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 10 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 6 19 20 23 7 8 9 11 13 11 13 11 13 12 14 12 14 12 14 3 5 3 5 3 5 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 1.0124 -176.6282 152.5298 -85.0009 34.57 -148.4336 86.8895 -28.7089 73.8615 -101.7 -163.0604 21.378 -42.9574 141.4811 -2.6744 178.1073 -122.7829 57.9989 113.8528 -65.3654 -163.0607 19.1815 -47.0427 135.1995 77.7111 -100.0467 -176.7381 3.1548 -1.0323 178.8606 176.4133 -3.398 0.8482 -178.9631 -179.1911 1.3318 0.0429 -179.4342 179.1691 -1.2035 -0.0591 179.5683 60.9866 -179.5065 -60.0345 -57.7412 61.7657 -178.7623 176.3347 -64.1584 55.3136 61.2994 -59.8327 -179.2248 178.2433 57.1113 -62.2809 -55.8368 -176.9689 63.639 0.4317 -179.5159 -179.463 0.5894 0.0607 -179.8494 179.5423 -0.3678 -0.0728 179.975 179.7421 -0.21 -0.0285 179.8258 -179.6605 0.1938 -179.7332 0.3727 0.214 -179.6801 179.9556 -0.1518 -0.1352 179.7573 179.5557 -0.5504 -0.4927 179.4013 -179.9714 0.1359 0.1756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0456029271 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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 0 0 0 411.9880999999998 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2.398947 5.373631 1.392979 7.206035 1.388885 6.512247 6.570567 6.125927 0.000000 9.035208 1.925602 5.210991 5.020539 5.576450 4.326050 5.152930 2.785396 4.973480 6.190210 6.498558 2.399391 4.976505 2.397984 7.480958 1.389011 6.196508 1.392574 6.229786 7.555011 7.332629 0.000000 8.687296 7.649431 2.080033 4.852907 2.453872 4.016727 4.824527 4.404190 2.528679 1.091089 4.951191 5.357361 5.924676 4.369979 6.104572 6.140352 6.928406 5.291702 2.159009 2.161672 6.987038 6.096361 0.000000 5.009099 8.851353 2.913574 3.035408 3.229449 2.717910 2.160399 4.195134 2.656276 3.847247 1.084717 5.246662 3.393461 4.816140 2.133752 6.550652 3.870627 6.205077 4.930306 3.544975 3.373626 6.939289 4.442417 0.000000 8.237747 5.016364 4.754140 2.371933 3.955996 2.738657 3.893181 2.150047 3.743629 5.949546 5.038868 1.081858 4.239372 3.391143 6.194954 2.141621 5.560669 3.871224 6.755064 6.882438 6.397182 3.376611 5.770417 5.249882 0.000000 5.010679 5.759619 4.278621 3.534696 5.164658 2.781055 2.156127 2.581425 4.114490 5.725696 3.393689 3.302701 1.082537 2.759082 3.872702 4.017686 2.136406 3.579372 6.043952 6.475419 3.373161 4.119909 6.221714 4.300434 3.788642 0.000000 6.610941 5.011511 2.489715 4.141375 4.071142 2.762664 2.984721 2.157389 2.983648 3.575822 3.999112 3.391513 3.104263 1.082173 4.866867 3.869898 4.160506 2.135894 3.480786 4.768022 4.914640 3.375064 4.019164 4.453846 4.292397 2.913562 0.000000 7.567921 7.070452 3.630851 0.970627 2.132609 1.952457 3.150700 2.825238 2.328739 4.662226 3.675909 2.983675 4.214986 4.118251 4.986470 4.322973 5.401447 5.174810 5.886436 5.148196 5.703664 5.239745 4.508873 3.418207 2.493488 4.397720 4.537226 0.000000 2.986998 10.332631 4.821148 5.024762 5.663886 4.672870 3.408459 5.951463 4.938436 5.663200 2.149580 7.041248 3.872912 6.321789 1.082594 8.253450 3.408113 7.640791 6.354159 5.125857 2.159832 8.499405 6.500187 2.454292 7.103048 4.955292 5.772050 5.636599 0.000000 9.814457 2.987481 6.221674 4.763978 5.818069 4.696914 5.736369 3.404949 5.531940 7.274052 7.055481 2.152106 5.687938 3.870533 8.122502 1.082753 6.959899 3.407936 7.687853 8.500574 8.063215 2.156284 7.008650 7.396613 2.463389 4.859749 4.952642 4.848873 9.120322 0.000000 2.987425 7.846346 5.755102 5.337601 6.953634 4.708992 3.404513 4.946919 5.855826 7.081831 3.868638 5.737351 2.152147 4.939234 3.408930 6.426814 1.082612 5.718463 7.260936 7.466441 2.156435 6.406244 7.830895 4.953202 6.097772 2.454787 4.691014 6.276601 4.306516 7.212345 0.000000 8.485641 2.987240 4.714600 5.849770 5.894772 4.707818 5.157033 3.407998 5.044300 5.495947 6.347739 3.872146 4.893957 2.148944 7.153038 3.407256 5.893540 1.082734 5.046599 6.892430 6.937164 2.159310 5.648562 6.848283 4.953943 4.207882 2.457208 6.155670 8.118214 4.305765 6.061628 0.000000 7.265867 7.960135 2.631435 6.128493 4.702731 4.841722 4.793968 5.100465 3.945271 2.159717 4.814449 6.410244 5.401527 4.402546 5.416912 7.043801 5.953008 5.265183 1.093593 2.795138 5.943094 6.537621 3.067930 4.770507 7.112842 5.786774 3.444960 6.261626 5.794954 8.096518 6.666021 5.165766 0.000000 8.927448 8.405523 3.345751 6.842768 4.816437 5.696892 6.029576 5.886853 4.459279 2.142702 6.053133 7.034106 6.824017 5.279608 6.839663 7.589771 7.540520 5.984721 1.093077 2.805606 7.530312 7.112153 2.514357 5.758849 7.689071 7.137022 4.536021 6.726858 7.143012 8.565000 8.303535 5.888932 1.774354 0.000000 8.407316 6.664465 2.625096 5.903094 4.296550 4.635292 5.083882 4.461486 3.692653 2.160721 5.495035 5.570891 5.693806 3.654684 6.388466 5.978372 6.566414 4.233203 1.092505 3.487371 6.860347 5.388781 2.480199 5.438163 6.357587 5.794553 2.979879 5.887090 6.944999 6.974532 7.235405 4.123582 1.778874 1.772340 0.000000 7.606326 9.513385 2.700945 4.801872 2.818988 4.282245 4.565946 5.377801 2.943748 2.165927 3.980010 6.437242 5.855647 5.672869 4.906554 7.556016 6.535697 6.908084 3.488204 1.091958 6.115537 7.744200 2.489616 3.105662 6.584441 6.531263 5.180210 4.567157 4.925725 8.422095 7.573896 7.369512 3.788675 3.803289 4.310888 0.000000 6.723722 9.546098 2.679494 5.526304 3.975780 4.648214 4.477781 5.611723 3.549843 2.158528 3.823254 6.885656 5.513132 5.544872 4.400481 7.906871 5.941956 6.759014 2.786589 1.093563 5.441984 7.835403 3.067730 3.290773 7.241040 6.248575 4.764460 5.564697 4.387588 8.889734 6.897565 7.010747 2.590471 3.147190 3.783110 1.779697 0.000000 8.487946 9.935599 3.384000 6.294910 4.092931 5.526419 5.775327 6.336238 4.104446 2.145765 5.286555 7.469503 6.911974 6.273880 6.055631 8.401499 7.531157 7.347593 2.810812 1.093344 7.136538 8.331818 2.514196 4.588707 7.802110 7.518790 5.617046 6.066654 6.042605 9.321555 8.492734 7.578663 3.164565 2.628942 3.804888 1.770631 1.775023 0.000000 C17H16Br2O3 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 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2076,-2.0953,-.5265;5.4053,-1.7034,-.6124;-.2197,2.4255,-.4599;-.0886,.8114,2.7115;.3467,3.185,1.5878;.0059,.8074,1.2917;-1.2455,.0877,.7851;1.3285,.176,.8164;.049,2.2883,.8242;-.1433,3.7716,-1.0716;-2.4767,.7501,.8409;2.2756,-.2513,1.7463;-1.2136,-1.2377,.3546;1.6091,.0354,-.5484;-3.6521,.1149,.4556;3.4855,-.8099,1.3321;-2.383,-1.8938,-.0328;2.8104,-.519,-.9783;.1876,3.5294,-2.5302;-1.4687,4.4764,-.8457;-3.5885,-1.2059,.0174;3.739,-.9355,-.0278;.6686,4.3029,-.5728;-2.5316,1.7757,1.1898;2.0735,-.1596,2.8051;-.2784,-1.7816,.3168;.8856,.3538,-1.2876;.3412,1.6191,3.0355;-4.596,.6434,.497;4.2097,-1.1391,2.0666;-2.3417,-2.9232,-.3652;3.0118,-.6237,-2.0369;-.5977,2.9406,-3.0126;.2691,4.4885,-3.0483;1.1388,3.0015,-2.6311;-1.6728,4.5983,.22;-2.285,3.9101,-1.3028;-1.4357,5.4687,-1.3035; 0.2280201 0.0833143 0.0693393 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 639 638 639 639 639 MxSgAt= 38 MxSgA2= 38. 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. One-electron integral symmetry used in STVInt NBasis= 632 RedAO= T EigKep= 1.32D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.59D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 638 631 636 638 638 MxSgAt= 38 MxSgA2= 38. 1 1.49395677e-01 1.16458987e+00 -1.07638096e+00 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 35 35 8 8 8 6 6 6 6 6 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 0.011942245 -0.006847234 0.003696334 -0.012267973 -0.006122509 0.003704231 0.002249779 -0.007449700 0.007618331 0.001376938 0.000290766 -0.015985174 -0.003732337 0.012248073 -0.009060250 0.000271197 -0.003410407 0.011754878 0.000949646 -0.000148638 -0.000788571 -0.000995875 -0.000099297 -0.000786457 0.001698233 -0.005761336 -0.001708505 -0.002006722 0.008871759 0.005246638 0.000767145 0.005048142 -0.000468507 -0.000808054 0.001245413 -0.004753130 -0.004147560 -0.003460603 -0.000128342 0.002991066 0.000387075 0.004429435 0.003728640 0.003705946 0.000040064 -0.002706702 -0.000578892 -0.004277462 -0.001585673 -0.004827360 0.000365288 0.000410634 -0.000621918 0.004964417 -0.001808324 -0.000683027 0.003961740 0.003660923 0.002794801 -0.001102434 -0.005450617 0.003333947 -0.001519178 0.005639352 0.003073866 -0.001701516 0.000053036 -0.001610018 -0.002129713 -0.001774941 0.000928936 -0.000054873 0.001487623 0.000609572 -0.000443652 -0.000737689 0.000320630 -0.000213842 0.001224879 0.001576129 -0.000697248 -0.000180179 0.001906859 -0.000183945 0.001157133 -0.000511528 0.000286600 -0.001112732 -0.000683505 0.000312483 0.001137127 -0.000720087 0.000347040 -0.001032594 -0.000600187 0.000464062 0.001729478 -0.001307945 -0.000553845 0.000024679 0.002144542 0.000692867 -0.001054937 -0.001441869 -0.001334907 -0.000755979 -0.001034746 -0.001979551 0.000425479 -0.002083233 0.000729466 -0.000766341 0.001517584 0.001257232 0.015985174 0.003898049 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6031.73154739779 -6031.73155066146 -0.000003263669 -6031.73155067810 -0.000000016644 -6031.73155070007 -0.000000021970 -6031.73155070170 -0.000000001626 -6031.73155070232 -0.000000000620 -6031.73155070236 -0.000000000044 -6031.73155070233 0.000000000029 -6031.73155070 8 6.021776144958e+03 -1.947294612228e+04 4.864731264170e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT56742.300S 2024-08-23T10:00:46.000 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 36 37 38 Br Br O O O C C C C C 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 -0.132771 -0.129318 0.199371 -0.202326 -0.291449 0.236338 0.485497 0.550000 -0.408699 0.017481 -0.197230 -0.289291 -0.471200 -0.285949 -0.489505 -0.541323 -0.257827 -0.539701 -0.570300 -0.420949 0.392206 0.508751 0.187770 0.171098 0.152840 0.183318 0.173550 0.277273 0.171323 0.172275 0.170003 0.172940 0.167196 0.167715 0.163671 0.170810 0.168072 0.168338 -0.00000 -482.83393 -482.83390 -62.48677 -62.48674 -56.30707 -56.30704 -56.30329 -56.30326 -56.30315 -56.30312 -19.18170 -19.13855 -19.13450 -10.32208 -10.26945 -10.23917 -10.23903 -10.23866 -10.19980 -10.19979 -10.19191 -10.19180 -10.19141 -10.19132 -10.18973 -10.18869 -10.18844 -10.18751 -10.16208 -10.16166 -8.69642 -8.69639 -6.52764 -6.52762 -6.51503 -6.51501 -6.51472 -6.51469 -2.63860 -2.63858 -2.63501 -2.63499 -2.63479 -2.63477 -2.62477 -2.62476 -2.62474 -2.62473 -1.12918 -1.05554 -1.03357 -0.88884 -0.88332 -0.83183 -0.81195 -0.80595 -0.77077 -0.76651 -0.76500 -0.73567 -0.69816 -0.69611 -0.64360 -0.63045 -0.62510 -0.60770 -0.58929 -0.56649 -0.55943 -0.53692 -0.52473 -0.49720 -0.48474 -0.47722 -0.47669 -0.46685 -0.46505 -0.45504 -0.44438 -0.43941 -0.43573 -0.43143 -0.41653 -0.40312 -0.39957 -0.39699 -0.39397 -0.39041 -0.37585 -0.37118 -0.36624 -0.36313 -0.36077 -0.35331 -0.34433 -0.32736 -0.32468 -0.31859 -0.31043 -0.29822 -0.29722 -0.29619 -0.27503 -0.26963 -0.25483 -0.24803 -0.04237 -0.03658 -0.03324 -0.02119 -0.01992 -0.01910 -0.00434 -0.00034 0.00584 0.01401 0.01847 0.02569 0.03195 0.03407 0.03555 0.04362 0.04467 0.04895 0.05022 0.05422 0.05737 0.05954 0.06467 0.06850 0.07056 0.07482 0.07642 0.08173 0.08629 0.08999 0.09338 0.09476 0.09837 0.09949 0.10755 0.10959 0.11418 0.11495 0.11678 0.11918 0.12313 0.12430 0.13021 0.13460 0.13849 0.14052 0.14238 0.14659 0.14789 0.15449 0.15829 0.15934 0.16017 0.16306 0.16649 0.17027 0.17443 0.17757 0.18122 0.18356 0.18621 0.18930 0.19270 0.19435 0.20036 0.20335 0.20618 0.21146 0.21290 0.21386 0.21853 0.22100 0.22311 0.22723 0.22930 0.23040 0.23455 0.23518 0.23840 0.24097 0.24342 0.24622 0.25050 0.25306 0.25623 0.25805 0.26080 0.26567 0.26808 0.27094 0.27346 0.27653 0.28524 0.28565 0.28777 0.29427 0.29452 0.29795 0.30124 0.30737 0.30908 0.31364 0.31451 0.31626 0.32368 0.32965 0.33844 0.34390 0.34882 0.35259 0.35486 0.36091 0.36784 0.37440 0.37597 0.38683 0.39051 0.39356 0.40881 0.41533 0.41921 0.42292 0.42670 0.42793 0.43251 0.43748 0.44154 0.44367 0.45825 0.46152 0.47437 0.48447 0.49210 0.49761 0.50081 0.50182 0.51252 0.51654 0.51890 0.52863 0.53281 0.54333 0.54555 0.54965 0.55705 0.56217 0.56423 0.58001 0.58307 0.58900 0.59050 0.59352 0.59705 0.59981 0.60149 0.60558 0.61608 0.62162 0.62460 0.63235 0.63836 0.64019 0.64617 0.65218 0.65504 0.66017 0.66893 0.67504 0.68054 0.68512 0.69071 0.69383 0.70214 0.70237 0.70595 0.70689 0.71392 0.71831 0.72285 0.72640 0.72921 0.73288 0.73473 0.74206 0.75292 0.75433 0.75769 0.76587 0.76746 0.77272 0.77585 0.78336 0.78809 0.79176 0.79806 0.80438 0.81823 0.82822 0.83362 0.84045 0.84696 0.85782 0.86342 0.87323 0.87953 0.88387 0.89113 0.90115 0.90281 0.90960 0.92186 0.92870 0.94531 0.94793 0.96725 0.97102 0.97909 0.98327 0.99571 1.00056 1.00910 1.01608 1.02897 1.04353 1.05173 1.06195 1.06531 1.07781 1.08560 1.08946 1.09103 1.11122 1.11614 1.11915 1.13287 1.14149 1.15623 1.17375 1.17952 1.19609 1.20931 1.23352 1.23849 1.24028 1.25041 1.26117 1.27198 1.28012 1.29737 1.30279 1.32097 1.33300 1.34236 1.35104 1.36677 1.37836 1.42605 1.43671 1.45534 1.46112 1.46912 1.47149 1.48097 1.49855 1.50065 1.50355 1.51869 1.52382 1.53457 1.53687 1.54345 1.55390 1.55762 1.56223 1.57227 1.57818 1.58311 1.59448 1.59752 1.60775 1.61362 1.61682 1.61973 1.63122 1.63890 1.65206 1.66123 1.66588 1.68338 1.68790 1.69294 1.69603 1.70033 1.72571 1.75474 1.76440 1.77374 1.78003 1.78689 1.79298 1.79922 1.80989 1.81918 1.82469 1.83428 1.84629 1.86078 1.88089 1.89073 1.89563 1.90906 1.91538 1.92213 1.93173 1.93687 1.94564 1.95521 1.96089 1.97075 1.97573 1.98358 1.98661 1.98738 1.99485 1.99604 2.00822 2.00901 2.02507 2.03623 2.05434 2.06080 2.07167 2.08053 2.08657 2.10710 2.10955 2.11559 2.11867 2.13822 2.13958 2.15032 2.16570 2.18449 2.19998 2.21857 2.24252 2.27204 2.28009 2.28189 2.29997 2.31684 2.32521 2.33622 2.34901 2.37141 2.38071 2.38403 2.39036 2.41956 2.42716 2.43503 2.44500 2.45164 2.48078 2.51012 2.52700 2.53600 2.54098 2.57595 2.59135 2.60462 2.62242 2.62800 2.64949 2.65813 2.67395 2.68063 2.68576 2.68900 2.70969 2.71697 2.72015 2.72353 2.73492 2.73692 2.74050 2.74473 2.75179 2.75993 2.77274 2.78641 2.79064 2.80797 2.81687 2.82371 2.82873 2.84840 2.86526 2.86985 2.88011 2.88844 2.89028 2.92207 2.92881 2.93341 2.94285 2.94452 2.95532 2.96431 2.96882 2.98525 3.01669 3.03631 3.04350 3.08174 3.08483 3.10572 3.11010 3.13796 3.16312 3.18228 3.19544 3.20638 3.21521 3.23506 3.25309 3.27786 3.34331 3.36291 3.38095 3.39616 3.42314 3.42643 3.44938 3.48868 3.51262 3.53483 3.59925 3.61419 3.62787 3.66954 3.69300 3.73163 3.78095 3.79272 3.80296 3.84401 3.85805 3.86707 3.91486 3.98429 3.99743 4.00831 4.11134 4.13150 4.13807 4.14338 4.14419 4.14733 4.16168 4.16860 4.19244 4.19459 4.21578 4.22040 4.22347 4.23742 4.32727 4.37711 4.38137 4.43591 4.57249 4.57443 4.84414 4.85094 5.13311 5.14989 5.18854 5.24468 5.38462 5.46830 5.61013 5.74244 5.90166 6.75286 6.76267 7.55967 7.56143 7.67424 7.67683 7.73517 7.74722 23.53096 23.59298 23.79141 23.81305 23.89287 23.92894 23.93785 23.96263 23.96639 23.98626 23.98722 24.04951 24.06787 24.09563 24.09828 24.17556 24.18203 48.00971 48.01808 49.93254 49.98504 50.03058 289.75749 289.75930 289.87345 289.87602 289.95794 289.96960 1020.818421020 .82902 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 36 37 38 Br Br O O O C C C C C 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 -0.144593 -0.141296 0.193430 -0.206786 -0.300338 0.144150 0.408350 0.556593 -0.325154 0.027365 -0.202583 -0.291837 -0.459171 -0.246249 -0.491781 -0.554250 -0.239259 -0.597606 -0.583940 -0.416203 0.415421 0.583349 0.190406 0.174413 0.161038 0.188008 0.177684 0.268276 0.173878 0.175059 0.172617 0.175295 0.169862 0.169959 0.164362 0.171449 0.169340 0.170741 -0.00000 1.30686327e-02 1.28259863e+00 -1.14043263e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0332 3.2600 -2.8987 4.3625 -171.4210 -146.7334 -154.6278 -6.9756 3.3028 -9.6068 -13.8269 10.8606 2.9662 -6.9756 3.3028 -9.6068 -17.6568 -44.4653 -40.4027 -19.8436 15.8563 11.4137 32.5642 -20.6634 -56.6267 -9.8602 -9977.8477 -3826.0464 -1400.6100 -60.1812 22.8736 18.0263 -122.3910 41.5293 67.7344 -2311.2699 -1805.6451 -895.6401 33.9860 -7.0843 -4.1625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6031.7315507 6.416E-9 1.001E-5 -10.6405236,7.0195761,3.6209475,4.3265954,2.3871939,7.7193938 C01 [X(C17H16Br2O3)] -0.0718162 1.1762721 1.2478153 0.000002732 0.000004240 -0.000007604 0.000001681 -0.000004440 0.000004716 -0.000005555 -0.000026119 -0.000040827 -0.000000111 0.000009440 0.000009532 -0.000009760 0.000017839 -0.000017483 -0.000024420 -0.000004324 -0.000016218 0.000004682 -0.000004553 0.000005580 0.000007147 0.000001843 -0.000002768 0.000018345 -0.000009565 0.000045885 0.000000315 0.000040425 0.000032125 0.000010800 0.000000722 -0.000000957 -0.000000853 -0.000001602 0.000003437 -0.000002583 0.000003721 -0.000009442 -0.000003228 -0.000004619 0.000006942 -0.000010086 0.000014194 -0.000008587 0.000004810 0.000000224 0.000001936 0.000002656 0.000005421 -0.000003956 0.000009432 0.000000092 0.000001370 -0.000000258 -0.000006245 -0.000005255 -0.000003209 -0.000006376 -0.000001041 0.000009113 -0.000009478 -0.000002287 -0.000009975 -0.000007973 0.000005002 -0.000001330 -0.000006331 0.000000790 0.000000239 0.000001610 -0.000002703 -0.000004867 0.000002062 0.000000576 0.000002258 -0.000000061 -0.000000889 -0.000000376 -0.000002467 0.000000823 -0.000007850 -0.000000483 -0.000002428 0.000001116 0.000002167 -0.000006843 -0.000002449 -0.000001110 0.000003253 0.000003367 -0.000000719 -0.000007620 0.000003067 -0.000003584 0.000003212 0.000003189 -0.000002975 0.000000682 0.000004222 -0.000001888 0.000006374 0.000002013 -0.000001981 0.000003763 -0.000003149 0.000001736 -0.000000653 0.000000307 0.000000850 0.000000451 -0.000001435 0.000000308 0.000001109 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2466,-1.8627,.4118;-5.3726,-1.7559,.2924;.137,2.5152,.629;.115,1.1841,-2.6737;-.4089,3.4373,-1.3566;-.008,1.0525,-1.2622;1.2525,.3237,-.7926;-1.3218,.3475,-.874;-.1018,2.4848,-.6679;.0108,3.7996,1.3544;2.4657,1.0203,-.7623;-2.2377,-.0206,-1.8589;1.2489,-1.0349,-.4806;-1.6258,.0799,.4666;3.6502,.3843,-.4077;-3.4397,-.6448,-1.5226;2.428,-1.6919,-.1259;-2.8197,-.5413,.819;-.3426,3.4213,2.7783;1.3203,4.5559,1.2211;3.6147,-.9712,-.0885;-3.7169,-.8964,-.185;-.8054,4.3516,.8858;2.4989,2.0737,-1.0187;-2.0169,.1694,-2.9008;.3286,-1.6041,-.5117;-.9266,.3506,1.2469;-.3306,2.0058,-2.9354;4.5797,.9388,-.3815;-4.1394,-.9267,-2.2993;2.4088,-2.7474,.114;-3.0394,-.7442,1.8596;.4489,2.8129,3.2249;-.4613,4.3285,3.3764;-1.2805,2.862,2.8111;1.5424,4.7765,.1749;2.1427,3.9728,1.645;1.2504,5.5028,1.7632; Gaussian 16 GINC-HORCAJUELO ALCAMI Optimization Bromopropylate CONF1 octanol EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2466,-1.8627,.4118;-5.3726,-1.7559,.2924;.137,2.5152,.629;.115,1.1841,-2.6737;-.4089,3.4373,-1.3566;-.008,1.0525,-1.2622;1.2525,.3237,-.7926;-1.3218,.3475,-.874;-.1018,2.4848,-.6679;.0108,3.7996,1.3544;2.4657,1.0203,-.7623;-2.2377,-.0206,-1.8589;1.2489,-1.0349,-.4806;-1.6258,.0799,.4666;3.6502,.3843,-.4077;-3.4397,-.6448,-1.5226;2.428,-1.6919,-.1259;-2.8197,-.5413,.819;-.3426,3.4213,2.7783;1.3203,4.5559,1.2211;3.6147,-.9712,-.0885;-3.7169,-.8964,-.185;-.8054,4.3516,.8858;2.4989,2.0737,-1.0187;-2.0169,.1694,-2.9008;.3286,-1.6041,-.5117;-.9266,.3505,1.2469;-.3306,2.0058,-2.9354;4.5797,.9388,-.3815;-4.1394,-.9267,-2.2993;2.4088,-2.7474,.114;-3.0394,-.7442,1.8596;.4489,2.8129,3.2249;-.4613,4.3285,3.3764;-1.2805,2.862,2.8111;1.5424,4.7765,.1749;2.1427,3.9728,1.645;1.2504,5.5028,1.7632; Optimization Bromopropylate CONF1 octanol Redundant internal coordinates found in file. (old form). 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 79 79 16 16 16 12 12 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 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 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 9 10 6 28 9 7 8 9 11 13 12 14 19 20 23 15 24 16 25 17 26 18 27 21 29 22 30 21 31 22 32 33 34 35 36 37 38 1.9257 1.9256 1.3191 1.4805 1.4229 0.9706 1.2148 1.5299 1.5407 1.5535 1.3993 1.394 1.3944 1.4004 1.5151 1.518 1.0911 1.3905 1.0847 1.3955 1.0819 1.3957 1.0825 1.3911 1.0822 1.393 1.0826 1.389 1.0828 1.3889 1.0826 1.3926 1.0827 1.0936 1.0931 1.0925 1.092 1.0936 1.0933 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 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 A64 A65 9 6 4 4 4 7 7 8 6 6 11 6 6 12 3 3 5 3 3 3 19 19 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 10 10 10 33 33 34 10 10 10 36 36 37 1 1 15 2 2 16 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 10 28 7 8 9 8 9 9 11 13 13 12 14 14 5 6 6 19 20 23 20 23 23 15 24 24 16 25 25 17 26 26 18 27 27 21 29 29 22 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 119.0947 107.8179 106.102 111.4688 107.423 114.0287 111.807 105.9052 118.9371 122.0642 118.8531 120.1904 120.9156 118.8895 125.8072 112.7318 121.4184 105.2889 108.3995 106.9941 114.0883 110.8205 110.8285 121.0962 120.3269 118.5768 120.9038 119.9903 119.1039 120.8966 120.5469 118.5563 120.9409 120.1464 118.9117 118.8002 120.22 120.9797 119.0131 120.0165 120.9704 118.9749 120.0181 121.007 118.9555 120.0907 120.9537 110.726 109.4087 110.872 108.4739 108.9223 108.3725 111.1168 110.4291 109.4336 109.0388 108.2398 108.5167 119.2348 119.3948 121.3702 119.4212 119.2815 121.2971 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 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 10 10 9 9 9 28 28 28 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 3 3 3 20 20 20 23 23 23 3 3 3 19 19 19 23 23 23 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 10 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 6 19 20 23 7 8 9 11 13 11 13 11 13 12 14 12 14 12 14 3 5 3 5 3 5 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 1.0124 -176.6282 152.5298 -85.0009 34.57 -148.4336 86.8895 -28.7089 73.8615 -101.7 -163.0604 21.378 -42.9574 141.4811 -2.6744 178.1073 -122.7829 57.9989 113.8528 -65.3654 -163.0607 19.1815 -47.0427 135.1995 77.7111 -100.0467 -176.7381 3.1548 -1.0323 178.8606 176.4133 -3.398 0.8482 -178.9631 -179.1911 1.3318 0.0429 -179.4342 179.1691 -1.2035 -0.0591 179.5683 60.9866 -179.5065 -60.0345 -57.7412 61.7657 -178.7623 176.3347 -64.1584 55.3136 61.2994 -59.8327 -179.2248 178.2433 57.1113 -62.2809 -55.8368 -176.9689 63.639 0.4317 -179.5159 -179.463 0.5894 0.0607 -179.8494 179.5423 -0.3678 -0.0728 179.975 179.7421 -0.21 -0.0285 179.8258 -179.6605 0.1938 -179.7332 0.3727 0.214 -179.6801 179.9556 -0.1518 -0.1352 179.7573 179.5557 -0.5504 -0.4927 179.4013 -179.9714 0.1359 0.1756 -179.7171 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|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 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. 0.00125 0.00235 0.00310 0.00323 0.00587 0.00645 0.00888 0.01493 0.01609 0.01693 0.01722 0.01750 0.01794 0.02085 0.02159 0.02231 0.02284 0.02461 0.02562 0.02569 0.02636 0.02658 0.02758 0.02775 0.02861 0.02893 0.03631 0.04340 0.04374 0.04452 0.04568 0.05565 0.05820 0.06518 0.06926 0.08265 0.08668 0.11363 0.11444 0.11734 0.11828 0.11952 0.12099 0.12285 0.12506 0.12708 0.12735 0.12851 0.13758 0.13875 0.13889 0.14600 0.14844 0.16085 0.17377 0.17694 0.17869 0.18196 0.18420 0.18590 0.18910 0.19216 0.19344 0.19892 0.20501 0.21507 0.22623 0.22819 0.23319 0.24606 0.26353 0.28440 0.28677 0.29381 0.29743 0.30887 0.31965 0.32605 0.33358 0.33482 0.33557 0.33678 0.33819 0.34223 0.34283 0.34741 0.35657 0.35959 0.36005 0.36090 0.36149 0.36203 0.36482 0.36895 0.37897 0.41469 0.41603 0.42464 0.42836 0.46202 0.46323 0.46502 0.46766 0.48682 0.49690 0.50344 0.50400 0.81400 Angle between quadratic step and forces= 76.12 degrees. 1 2 0.00035818 0.00000008 0.00000006 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A64 A65 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 3.63903 3.63886 2.49279 2.79770 2.68895 1.83422 2.29567 2.89111 2.91160 2.93577 2.64422 2.63419 2.63495 2.64634 2.86320 2.86869 2.06186 2.62759 2.04982 2.63714 2.04442 2.63743 2.04570 2.62888 2.04501 2.63235 2.04581 2.62485 2.04611 2.62461 2.04584 2.63158 2.04607 2.06659 2.06562 2.06453 2.06350 2.06654 2.06612 2.07860 1.88178 1.85183 1.94550 1.87488 1.99018 1.95140 1.84840 2.07584 2.13042 2.07438 2.09772 2.11037 2.07501 2.19575 1.96754 2.11915 1.83764 1.89193 1.86740 1.99122 1.93418 1.93432 2.11353 2.10010 2.06956 2.11017 2.09423 2.07875 2.11004 2.10394 2.06920 2.11082 2.09695 2.07540 2.07345 2.09824 2.11149 2.07717 2.09468 2.11133 2.07650 2.09471 2.11197 2.07616 2.09598 2.11104 1.93253 1.90954 1.93508 1.89323 1.90105 1.89146 1.93935 1.92735 1.90998 1.90309 1.88914 1.89397 2.08104 2.08383 2.11831 2.08429 2.08186 2.11703 0.01767 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-0.00048 -0.00012 -0.00016 -0.00015 -0.00020 -0.00024 -0.00023 -0.00002 -0.00006 -0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00006 -0.00000 0.00000 0.00000 0.00001 0.00005 0.00003 0.00008 0.00006 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00003 -0.00008 -0.00006 -0.00000 -0.00001 -0.00001 -0.00001 3.63902 3.63885 2.49271 2.79793 2.68892 1.83421 2.29572 2.89118 2.91158 2.93585 2.64424 2.63419 2.63496 2.64636 2.86317 2.86866 2.06185 2.62757 2.04982 2.63714 2.04442 2.63745 2.04570 2.62888 2.04501 2.63238 2.04581 2.62486 2.04611 2.62461 2.04585 2.63160 2.04607 2.06659 2.06563 2.06453 2.06350 2.06653 2.06612 2.07861 1.88184 1.85178 1.94554 1.87487 1.99014 1.95138 1.84848 2.07587 2.13041 2.07436 2.09772 2.11040 2.07499 2.19577 1.96757 2.11910 1.83757 1.89189 1.86731 1.99127 1.93425 1.93437 2.11353 2.10011 2.06954 2.11018 2.09425 2.07872 2.11005 2.10395 2.06918 2.11083 2.09696 2.07538 2.07348 2.09824 2.11147 2.07719 2.09467 2.11132 2.07652 2.09470 2.11197 2.07618 2.09597 2.11103 1.93251 1.90956 1.93511 1.89320 1.90106 1.89147 1.93936 1.92737 1.90996 1.90310 1.88912 1.89397 2.08105 2.08386 2.11828 2.08431 2.08187 2.11700 0.01754 -3.08286 2.66245 -1.48324 0.60366 -2.59159 1.51563 -0.50206 1.28906 -1.77503 -2.84601 0.37309 -0.74975 2.46935 -0.04646 3.10870 -2.14269 1.01247 1.98738 -1.14065 -2.84582 0.33492 -0.82101 2.35973 1.35635 -1.74609 -3.08467 0.05504 -0.01807 3.12165 3.07901 -0.05933 0.01486 -3.12348 -3.12756 0.02314 0.00074 -3.13174 3.12718 -0.02092 -0.00102 3.13406 1.06405 -3.13339 -1.04817 -1.00809 1.07766 -3.12031 3.07714 -1.12029 0.96492 1.06976 -1.04443 -3.12822 3.11074 0.99654 -1.08724 -0.97455 -3.08875 1.11066 0.00754 -3.13316 -3.13221 0.01028 0.00106 -3.13898 3.13362 -0.00641 -0.00128 3.14117 3.13712 -0.00361 -0.00050 3.13855 -3.13566 0.00339 -3.13688 0.00654 0.00381 -3.13595 3.14082 -0.00264 -0.00234 3.13738 3.13379 -0.00964 -0.00868 3.13108 -3.14110 0.00237 0.00306 -3.13667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.002033 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.835132e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2554.7573600708 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454716142 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.620445 0.000000 6.732097 6.979366 0.000000 6.718423 6.896027 3.560977 0.000000 7.949984 7.370692 2.256324 2.662023 0.000000 6.237963 6.251636 2.395285 1.422932 2.420102 0.000000 4.709994 7.028063 2.840409 2.360701 3.573926 1.529909 0.000000 7.048589 4.710999 3.014344 2.450193 3.257833 1.540750 2.575697 0.000000 6.976524 6.832870 1.319128 2.400425 1.214818 1.553544 2.553426 2.469684 0.000000 7.769401 7.808551 1.480481 4.803906 2.767080 3.793904 4.270037 4.319607 2.414784 0.000000 4.174141 8.382007 3.097322 3.034162 3.802455 2.523916 1.399262 3.848405 2.957298 4.269844 0.000000 8.035149 4.179359 4.273061 2.765913 3.943858 2.545359 3.665587 1.394357 3.501099 5.474948 4.940357 0.000000 4.178963 6.705323 3.882101 3.319547 4.849358 2.558911 1.393955 2.945191 3.774624 5.317199 2.404900 3.883833 0.000000 7.141931 4.175986 3.010766 3.756476 4.009625 2.559700 3.151110 1.400383 3.064914 4.159741 4.374327 2.406662 3.225485 0.000000 2.875562 9.299586 4.237749 4.274638 5.167022 3.815709 2.429207 4.994012 4.307845 5.292914 1.390460 6.077584 2.790326 5.356668 0.000000 8.982019 2.874899 5.235210 4.159975 5.086901 3.837277 4.846332 2.427026 4.654728 6.319468 6.182491 1.395513 4.818727 2.787793 7.250408 0.000000 2.874507 7.812113 4.849573 4.484743 5.989295 3.841541 2.426726 4.333599 4.913115 6.179885 2.786052 5.250230 1.395670 4.463634 2.425626 6.121838 0.000000 8.183943 2.875813 4.256742 4.877328 5.135568 3.844100 4.464044 2.428916 4.330744 5.209766 5.733549 2.789425 4.299495 1.391144 6.649892 2.424512 5.454828 0.000000 8.047335 7.634456 2.381269 5.910947 4.135465 4.695660 4.989047 4.873063 3.579351 1.515140 5.117347 6.077977 5.745518 4.261000 5.942795 6.680037 6.500421 5.067224 0.000000 7.567561 9.246432 2.432089 5.290633 3.299318 4.494951 4.687258 5.392648 3.143206 1.518047 4.212595 6.564247 5.844418 5.411424 5.048104 7.565163 6.486572 6.578893 2.545118 0.000000 1.925694 9.029537 4.976341 4.855570 6.101822 4.312433 2.784330 5.169627 5.108008 6.150635 2.395826 6.187706 2.398947 5.373631 1.392979 7.206035 1.388885 6.512247 6.570567 6.125927 0.000000 9.035208 1.925602 5.210991 5.020539 5.576450 4.326050 5.152930 2.785396 4.973480 6.190210 6.498558 2.399391 4.976505 2.397984 7.480958 1.389011 6.196508 1.392574 6.229786 7.555011 7.332629 0.000000 8.687296 7.649431 2.080033 4.852907 2.453872 4.016727 4.824527 4.404190 2.528679 1.091089 4.951191 5.357361 5.924676 4.369979 6.104572 6.140352 6.928406 5.291702 2.159009 2.161672 6.987038 6.096361 0.000000 5.009099 8.851353 2.913574 3.035408 3.229449 2.717910 2.160399 4.195134 2.656276 3.847247 1.084717 5.246662 3.393461 4.816140 2.133752 6.550652 3.870627 6.205077 4.930306 3.544975 3.373626 6.939289 4.442417 0.000000 8.237747 5.016364 4.754140 2.371933 3.955996 2.738657 3.893181 2.150047 3.743629 5.949546 5.038868 1.081858 4.239372 3.391143 6.194954 2.141621 5.560669 3.871224 6.755064 6.882438 6.397182 3.376611 5.770417 5.249882 0.000000 5.010679 5.759619 4.278621 3.534696 5.164658 2.781055 2.156127 2.581425 4.114490 5.725696 3.393689 3.302701 1.082537 2.759082 3.872702 4.017686 2.136406 3.579372 6.043952 6.475419 3.373161 4.119909 6.221714 4.300434 3.788642 0.000000 6.610941 5.011511 2.489715 4.141375 4.071142 2.762664 2.984721 2.157389 2.983648 3.575822 3.999112 3.391513 3.104263 1.082173 4.866867 3.869898 4.160506 2.135894 3.480786 4.768022 4.914640 3.375064 4.019164 4.453846 4.292397 2.913562 0.000000 7.567921 7.070452 3.630851 0.970627 2.132609 1.952457 3.150700 2.825238 2.328739 4.662226 3.675909 2.983675 4.214986 4.118251 4.986470 4.322973 5.401447 5.174810 5.886436 5.148196 5.703664 5.239745 4.508873 3.418207 2.493488 4.397720 4.537226 0.000000 2.986998 10.332631 4.821148 5.024762 5.663886 4.672870 3.408459 5.951463 4.938436 5.663200 2.149580 7.041248 3.872912 6.321789 1.082594 8.253450 3.408113 7.640791 6.354159 5.125857 2.159832 8.499405 6.500187 2.454292 7.103048 4.955292 5.772050 5.636599 0.000000 9.814457 2.987481 6.221674 4.763978 5.818069 4.696914 5.736369 3.404949 5.531940 7.274052 7.055481 2.152106 5.687938 3.870533 8.122502 1.082753 6.959899 3.407936 7.687853 8.500574 8.063215 2.156284 7.008650 7.396613 2.463389 4.859749 4.952642 4.848873 9.120322 0.000000 2.987425 7.846346 5.755102 5.337601 6.953634 4.708992 3.404513 4.946919 5.855826 7.081831 3.868638 5.737351 2.152147 4.939234 3.408930 6.426814 1.082612 5.718463 7.260936 7.466441 2.156435 6.406244 7.830895 4.953202 6.097772 2.454787 4.691014 6.276601 4.306516 7.212345 0.000000 8.485641 2.987240 4.714600 5.849770 5.894772 4.707818 5.157033 3.407998 5.044300 5.495947 6.347739 3.872146 4.893957 2.148944 7.153038 3.407256 5.893540 1.082734 5.046599 6.892430 6.937164 2.159310 5.648562 6.848283 4.953943 4.207882 2.457208 6.155670 8.118214 4.305765 6.061628 0.000000 7.265867 7.960135 2.631435 6.128493 4.702731 4.841722 4.793968 5.100465 3.945271 2.159717 4.814449 6.410244 5.401527 4.402546 5.416912 7.043801 5.953008 5.265183 1.093593 2.795138 5.943094 6.537621 3.067930 4.770507 7.112842 5.786774 3.444960 6.261626 5.794954 8.096518 6.666021 5.165766 0.000000 8.927448 8.405523 3.345751 6.842768 4.816437 5.696892 6.029576 5.886853 4.459279 2.142702 6.053133 7.034106 6.824017 5.279608 6.839663 7.589771 7.540520 5.984721 1.093077 2.805606 7.530312 7.112153 2.514357 5.758849 7.689071 7.137022 4.536021 6.726858 7.143012 8.565000 8.303535 5.888932 1.774354 0.000000 8.407316 6.664465 2.625096 5.903094 4.296550 4.635292 5.083882 4.461486 3.692653 2.160721 5.495035 5.570891 5.693806 3.654684 6.388466 5.978372 6.566414 4.233203 1.092505 3.487371 6.860347 5.388781 2.480199 5.438163 6.357587 5.794553 2.979879 5.887090 6.944999 6.974532 7.235405 4.123582 1.778874 1.772340 0.000000 7.606326 9.513385 2.700945 4.801872 2.818988 4.282245 4.565946 5.377801 2.943748 2.165927 3.980010 6.437242 5.855647 5.672869 4.906554 7.556016 6.535697 6.908084 3.488204 1.091958 6.115537 7.744200 2.489616 3.105662 6.584441 6.531263 5.180210 4.567157 4.925725 8.422095 7.573896 7.369512 3.788675 3.803289 4.310888 0.000000 6.723722 9.546098 2.679494 5.526304 3.975780 4.648214 4.477781 5.611723 3.549843 2.158528 3.823254 6.885656 5.513132 5.544872 4.400481 7.906871 5.941956 6.759014 2.786589 1.093563 5.441984 7.835403 3.067730 3.290773 7.241040 6.248575 4.764460 5.564697 4.387588 8.889734 6.897565 7.010747 2.590471 3.147190 3.783110 1.779697 0.000000 8.487946 9.935599 3.384000 6.294910 4.092931 5.526419 5.775327 6.336238 4.104446 2.145765 5.286555 7.469503 6.911974 6.273880 6.055631 8.401499 7.531157 7.347593 2.810812 1.093344 7.136538 8.331818 2.514196 4.588707 7.802110 7.518790 5.617046 6.066654 6.042605 9.321555 8.492734 7.578663 3.164565 2.628942 3.804888 1.770631 1.775023 0.000000 C17H16Br2O3 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 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2076,-2.0953,-.5265;5.4053,-1.7034,-.6124;-.2197,2.4255,-.4599;-.0886,.8114,2.7115;.3467,3.185,1.5878;.0059,.8074,1.2917;-1.2455,.0877,.7851;1.3285,.176,.8164;.049,2.2883,.8242;-.1433,3.7716,-1.0716;-2.4767,.7501,.8409;2.2756,-.2513,1.7463;-1.2136,-1.2377,.3546;1.6091,.0354,-.5484;-3.6521,.1149,.4556;3.4855,-.8099,1.3321;-2.383,-1.8938,-.0328;2.8104,-.519,-.9783;.1876,3.5294,-2.5302;-1.4687,4.4764,-.8457;-3.5885,-1.2059,.0174;3.739,-.9355,-.0278;.6686,4.3029,-.5728;-2.5316,1.7757,1.1898;2.0735,-.1596,2.8051;-.2784,-1.7816,.3168;.8856,.3538,-1.2876;.3412,1.6191,3.0355;-4.596,.6434,.497;4.2097,-1.1391,2.0666;-2.3417,-2.9232,-.3652;3.0118,-.6237,-2.0369;-.5977,2.9406,-3.0126;.2691,4.4885,-3.0483;1.1388,3.0015,-2.6311;-1.6728,4.5983,.22;-2.285,3.9101,-1.3028;-1.4357,5.4687,-1.3035; 0.2280201 0.0833143 0.0693393 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. One-electron integral symmetry used in STVInt NBasis= 632 RedAO= T EigKep= 1.32D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.59D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 637 630 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73155070235 -6031.73155070236 -0.000000000007 -6031.73155070 2 6.021776145596e+03 -1.947294612435e+04 4.864731265603e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 11801 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.53D-14 1.00D-09 XBig12= 3.12D+02 5.78D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.53D-14 1.00D-09 XBig12= 3.74D+01 8.54D-01. 114 vectors produced by pass 2 Test12= 5.53D-14 1.00D-09 XBig12= 3.67D-01 5.42D-02. 114 vectors produced by pass 3 Test12= 5.53D-14 1.00D-09 XBig12= 1.42D-02 1.73D-02. 114 vectors produced by pass 4 Test12= 5.53D-14 1.00D-09 XBig12= 8.91D-05 6.36D-04. 104 vectors produced by pass 5 Test12= 5.53D-14 1.00D-09 XBig12= 1.53D-07 2.38D-05. 44 vectors produced by pass 6 Test12= 5.53D-14 1.00D-09 XBig12= 3.33D-10 1.40D-06. 3 vectors produced by pass 7 Test12= 5.53D-14 1.00D-09 XBig12= 5.99D-13 4.86D-08. 2 vectors produced by pass 8 Test12= 5.53D-14 1.00D-09 XBig12= 1.20D-15 2.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 723 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 329.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.714 -22.688 304.640 9.801 23.660 288.546 431.304 -26.075 347.905 13.578 35.210 343.769 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34875.400S 2024-08-23T11:14:04.000 -482.83393 -482.83390 -62.48677 -62.48674 -56.30707 -56.30704 -56.30329 -56.30326 -56.30315 -56.30312 -19.18170 -19.13855 -19.13450 -10.32208 -10.26945 -10.23917 -10.23903 -10.23866 -10.19980 -10.19979 -10.19191 -10.19180 -10.19141 -10.19132 -10.18973 -10.18869 -10.18844 -10.18751 -10.16208 -10.16166 -8.69642 -8.69639 -6.52764 -6.52762 -6.51503 -6.51501 -6.51472 -6.51469 -2.63860 -2.63858 -2.63501 -2.63499 -2.63479 -2.63477 -2.62477 -2.62476 -2.62474 -2.62473 -1.12918 -1.05554 -1.03357 -0.88884 -0.88332 -0.83183 -0.81195 -0.80595 -0.77077 -0.76651 -0.76500 -0.73567 -0.69816 -0.69611 -0.64360 -0.63045 -0.62510 -0.60770 -0.58929 -0.56649 -0.55943 -0.53692 -0.52473 -0.49720 -0.48474 -0.47722 -0.47669 -0.46685 -0.46505 -0.45504 -0.44438 -0.43941 -0.43573 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2.27204 2.28009 2.28189 2.29997 2.31684 2.32521 2.33622 2.34901 2.37141 2.38071 2.38403 2.39036 2.41956 2.42716 2.43503 2.44500 2.45164 2.48078 2.51012 2.52700 2.53600 2.54098 2.57595 2.59135 2.60462 2.62242 2.62800 2.64949 2.65813 2.67395 2.68063 2.68576 2.68900 2.70969 2.71697 2.72015 2.72353 2.73492 2.73692 2.74050 2.74473 2.75179 2.75993 2.77274 2.78641 2.79064 2.80797 2.81687 2.82371 2.82873 2.84840 2.86526 2.86985 2.88011 2.88844 2.89028 2.92207 2.92881 2.93341 2.94285 2.94452 2.95532 2.96431 2.96882 2.98525 3.01669 3.03631 3.04350 3.08174 3.08483 3.10572 3.11010 3.13796 3.16312 3.18228 3.19544 3.20638 3.21521 3.23506 3.25309 3.27786 3.34331 3.36291 3.38095 3.39616 3.42314 3.42643 3.44938 3.48868 3.51262 3.53483 3.59925 3.61419 3.62787 3.66954 3.69300 3.73163 3.78095 3.79272 3.80296 3.84401 3.85805 3.86707 3.91486 3.98429 3.99743 4.00831 4.11134 4.13150 4.13807 4.14338 4.14419 4.14733 4.16168 4.16860 4.19244 4.19459 4.21578 4.22040 4.22347 4.23742 4.32727 4.37711 4.38137 4.43591 4.57249 4.57443 4.84414 4.85094 5.13311 5.14989 5.18854 5.24468 5.38462 5.46830 5.61013 5.74244 5.90166 6.75286 6.76267 7.55967 7.56143 7.67424 7.67683 7.73517 7.74722 23.53096 23.59298 23.79141 23.81305 23.89287 23.92894 23.93785 23.96263 23.96639 23.98626 23.98722 24.04951 24.06787 24.09563 24.09828 24.17556 24.18203 48.00971 48.01808 49.93254 49.98504 50.03058 289.75749 289.75930 289.87345 289.87602 289.95794 289.96960 1020.818421020 .82902 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 36 37 38 Br Br O O O C C C C C 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 -0.144593 -0.141296 0.193430 -0.206786 -0.300338 0.144150 0.408350 0.556594 -0.325154 0.027365 -0.202583 -0.291837 -0.459171 -0.246249 -0.491781 -0.554250 -0.239259 -0.597606 -0.583940 -0.416203 0.415421 0.583348 0.190406 0.174413 0.161038 0.188008 0.177684 0.268276 0.173878 0.175059 0.172617 0.175295 0.169862 0.169959 0.164362 0.171449 0.169340 0.170741 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br O O O C C C C C C C C C C C C C C C C C -0.144593 -0.141296 0.193430 0.061490 -0.300338 0.144150 0.408350 0.556594 -0.325154 0.217771 -0.028170 -0.130799 -0.271163 -0.068565 -0.317902 -0.379192 -0.066643 -0.422311 -0.079756 0.095328 0.415421 0.583348 0.00000 1.30685034e-02 1.28259915e+00 -1.14043224e+00 3.94714274e+02 -2.26882109e+01 3.04639624e+02 9.80131380e+00 2.36601906e+01 2.88545739e+02 -2.5139 0.0079 0.0088 0.0104 4.2572 6.3052 22.0373 26.4257 35.1387 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.8931 26.1940 35.1009 45.4595 50.6597 63.7047 95.1447 105.2188 112.2857 146.3495 158.9916 174.2954 202.3053 214.9803 223.6734 258.0807 262.1146 268.6051 282.0863 314.6419 329.9937 349.3200 390.3815 400.3457 402.5258 415.9242 421.5446 428.5531 434.3522 480.1402 503.8954 521.0749 589.0758 637.4663 641.3557 665.1232 706.2512 728.4631 739.7496 763.3177 802.0378 823.2712 838.2327 841.0635 846.9569 851.3032 908.0915 943.3459 952.2058 959.8897 967.8381 973.6813 990.0716 992.6097 995.2316 1021.5950 1022.4578 1077.5742 1085.1125 1086.5802 1114.0191 1150.7961 1150.9659 1165.2945 1174.1944 1202.6730 1211.1408 1220.7137 1223.4460 1274.9722 1312.7322 1316.0879 1335.9670 1339.7081 1352.0814 1367.3977 1380.1494 1409.8217 1418.0758 1421.6627 1426.7925 1471.7570 1475.7847 1482.0391 1496.0116 1513.5496 1518.5644 1605.7595 1609.8128 1622.2090 1627.1170 1722.0215 3030.8197 3034.7357 3083.1707 3099.8906 3107.5591 3109.5709 3113.8696 3175.3903 3192.0380 3192.9851 3195.2523 3202.4244 3205.5937 3208.1972 3210.9145 3706.7592 7.8571 5.5773 6.3740 3.1904 4.0947 3.8631 7.0193 5.8745 6.5905 6.2860 6.2096 12.7727 4.2216 6.8635 1.0262 1.6904 3.9865 1.5408 3.0427 4.2771 4.6150 3.6937 3.4197 5.2063 5.1124 2.9532 2.9356 3.5111 5.3645 3.1947 3.3058 3.1825 4.0423 7.0773 7.1006 7.7323 5.4646 4.9787 3.7093 5.8873 4.3017 2.4641 1.2659 1.2519 1.5926 2.4587 2.7245 4.8598 1.3471 1.3230 2.0282 1.3653 2.2180 1.3823 1.3600 5.0768 5.0026 7.0157 2.6910 2.8778 1.7555 1.4444 1.4564 2.0111 2.7130 1.9455 2.3071 1.3538 1.1349 4.6966 9.4554 8.1712 1.2995 1.2875 1.6487 1.3383 1.3405 1.3632 1.2577 2.6648 2.5973 1.0550 1.0429 1.0561 1.0540 2.1260 2.1786 6.7122 6.7781 5.5284 5.4291 12.1997 1.0350 1.0358 1.0897 1.1031 1.1030 1.1015 1.1004 1.0899 1.0890 1.0898 1.0899 1.0943 1.0954 1.0942 1.0939 1.0656 0.0022 0.0023 0.0046 0.0039 0.0062 0.0092 0.0374 0.0383 0.0490 0.0793 0.0925 0.2286 0.1018 0.1869 0.0302 0.0663 0.1614 0.0655 0.1426 0.2495 0.2961 0.2656 0.3071 0.4916 0.4880 0.3010 0.3074 0.3799 0.5963 0.4339 0.4946 0.5091 0.8265 1.6945 1.7208 2.0154 1.6059 1.5566 1.1959 2.0210 1.6303 0.9840 0.5240 0.5218 0.6731 1.0499 1.3237 2.5481 0.7196 0.7182 1.1193 0.7626 1.2810 0.8024 0.7937 3.1217 3.0813 4.7997 1.8668 2.0019 1.2837 1.1270 1.1368 1.6090 2.2039 1.6580 1.9939 1.1886 1.0009 4.4982 9.6002 8.3388 1.3665 1.3615 1.7758 1.4743 1.5044 1.5964 1.4901 3.1733 3.1153 1.3464 1.3382 1.3667 1.3898 2.8695 2.9600 10.1971 10.3493 8.5716 8.4687 21.3145 5.6018 5.6202 6.1029 6.2454 6.2756 6.2752 6.2862 6.4751 6.5378 6.5465 6.5561 6.6119 6.6317 6.6352 6.6448 8.6263 0.0958 0.5483 0.1758 0.1171 1.4838 0.3430 0.8985 0.2481 0.4852 0.2679 1.5896 0.3314 0.4573 16.8568 0.1328 135.2031 8.6234 4.3882 24.5905 3.2779 19.7234 18.0847 40.5609 12.2918 14.7114 0.4968 3.4442 12.1209 14.6975 9.5359 14.6520 27.2703 14.2239 0.8765 1.0139 0.2965 4.1546 4.9152 9.9643 41.3556 36.3141 142.4949 4.3864 0.3134 75.2905 19.8369 57.2625 45.3868 3.1029 2.7359 11.8516 7.6077 25.2755 0.7642 0.3279 71.0814 60.8909 140.3807 60.6655 106.2829 182.0815 5.4886 6.8774 21.7324 131.4482 22.0159 14.3537 3.0829 3.6288 468.1516 11.3007 10.1643 7.9129 1.2326 61.3789 3.0501 8.9479 32.7948 16.1123 18.1674 15.8532 3.3230 0.4332 12.1233 21.4812 83.9735 72.5969 3.8537 7.1083 16.4074 9.0998 632.6137 19.2998 14.1363 0.3287 1.6348 29.7449 49.7321 53.1707 5.1157 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 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 0 0 0 411.9880999999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bromopropylate CONF1 octanol Redundant internal coordinates found in file. (old form). 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 79 79 16 16 16 12 12 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 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 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2554.7573600708 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454716142 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.620445 0.000000 6.732097 6.979366 0.000000 6.718423 6.896027 3.560977 0.000000 7.949984 7.370692 2.256324 2.662023 0.000000 6.237963 6.251636 2.395285 1.422932 2.420102 0.000000 4.709994 7.028063 2.840409 2.360701 3.573926 1.529909 0.000000 7.048589 4.710999 3.014344 2.450193 3.257833 1.540750 2.575697 0.000000 6.976524 6.832870 1.319128 2.400425 1.214818 1.553544 2.553426 2.469684 0.000000 7.769401 7.808551 1.480481 4.803906 2.767080 3.793904 4.270037 4.319607 2.414784 0.000000 4.174141 8.382007 3.097322 3.034162 3.802455 2.523916 1.399262 3.848405 2.957298 4.269844 0.000000 8.035149 4.179359 4.273061 2.765913 3.943858 2.545359 3.665587 1.394357 3.501099 5.474948 4.940357 0.000000 4.178963 6.705323 3.882101 3.319547 4.849358 2.558911 1.393955 2.945191 3.774624 5.317199 2.404900 3.883833 0.000000 7.141931 4.175986 3.010766 3.756476 4.009625 2.559700 3.151110 1.400383 3.064914 4.159741 4.374327 2.406662 3.225485 0.000000 2.875562 9.299586 4.237749 4.274638 5.167022 3.815709 2.429207 4.994012 4.307845 5.292914 1.390460 6.077584 2.790326 5.356668 0.000000 8.982019 2.874899 5.235210 4.159975 5.086901 3.837277 4.846332 2.427026 4.654728 6.319468 6.182491 1.395513 4.818727 2.787793 7.250408 0.000000 2.874507 7.812113 4.849573 4.484743 5.989295 3.841541 2.426726 4.333599 4.913115 6.179885 2.786052 5.250230 1.395670 4.463634 2.425626 6.121838 0.000000 8.183943 2.875813 4.256742 4.877328 5.135568 3.844100 4.464044 2.428916 4.330744 5.209766 5.733549 2.789425 4.299495 1.391144 6.649892 2.424512 5.454828 0.000000 8.047335 7.634456 2.381269 5.910947 4.135465 4.695660 4.989047 4.873063 3.579351 1.515140 5.117347 6.077977 5.745518 4.261000 5.942795 6.680037 6.500421 5.067224 0.000000 7.567561 9.246432 2.432089 5.290633 3.299318 4.494951 4.687258 5.392648 3.143206 1.518047 4.212595 6.564247 5.844418 5.411424 5.048104 7.565163 6.486572 6.578893 2.545118 0.000000 1.925694 9.029537 4.976341 4.855570 6.101822 4.312433 2.784330 5.169627 5.108008 6.150635 2.395826 6.187706 2.398947 5.373631 1.392979 7.206035 1.388885 6.512247 6.570567 6.125927 0.000000 9.035208 1.925602 5.210991 5.020539 5.576450 4.326050 5.152930 2.785396 4.973480 6.190210 6.498558 2.399391 4.976505 2.397984 7.480958 1.389011 6.196508 1.392574 6.229786 7.555011 7.332629 0.000000 8.687296 7.649431 2.080033 4.852907 2.453872 4.016727 4.824527 4.404190 2.528679 1.091089 4.951191 5.357361 5.924676 4.369979 6.104572 6.140352 6.928406 5.291702 2.159009 2.161672 6.987038 6.096361 0.000000 5.009099 8.851353 2.913574 3.035408 3.229449 2.717910 2.160399 4.195134 2.656276 3.847247 1.084717 5.246662 3.393461 4.816140 2.133752 6.550652 3.870627 6.205077 4.930306 3.544975 3.373626 6.939289 4.442417 0.000000 8.237747 5.016364 4.754140 2.371933 3.955996 2.738657 3.893181 2.150047 3.743629 5.949546 5.038868 1.081858 4.239372 3.391143 6.194954 2.141621 5.560669 3.871224 6.755064 6.882438 6.397182 3.376611 5.770417 5.249882 0.000000 5.010679 5.759619 4.278621 3.534696 5.164658 2.781055 2.156127 2.581425 4.114490 5.725696 3.393689 3.302701 1.082537 2.759082 3.872702 4.017686 2.136406 3.579372 6.043952 6.475419 3.373161 4.119909 6.221714 4.300434 3.788642 0.000000 6.610941 5.011511 2.489715 4.141375 4.071142 2.762664 2.984721 2.157389 2.983648 3.575822 3.999112 3.391513 3.104263 1.082173 4.866867 3.869898 4.160506 2.135894 3.480786 4.768022 4.914640 3.375064 4.019164 4.453846 4.292397 2.913562 0.000000 7.567921 7.070452 3.630851 0.970627 2.132609 1.952457 3.150700 2.825238 2.328739 4.662226 3.675909 2.983675 4.214986 4.118251 4.986470 4.322973 5.401447 5.174810 5.886436 5.148196 5.703664 5.239745 4.508873 3.418207 2.493488 4.397720 4.537226 0.000000 2.986998 10.332631 4.821148 5.024762 5.663886 4.672870 3.408459 5.951463 4.938436 5.663200 2.149580 7.041248 3.872912 6.321789 1.082594 8.253450 3.408113 7.640791 6.354159 5.125857 2.159832 8.499405 6.500187 2.454292 7.103048 4.955292 5.772050 5.636599 0.000000 9.814457 2.987481 6.221674 4.763978 5.818069 4.696914 5.736369 3.404949 5.531940 7.274052 7.055481 2.152106 5.687938 3.870533 8.122502 1.082753 6.959899 3.407936 7.687853 8.500574 8.063215 2.156284 7.008650 7.396613 2.463389 4.859749 4.952642 4.848873 9.120322 0.000000 2.987425 7.846346 5.755102 5.337601 6.953634 4.708992 3.404513 4.946919 5.855826 7.081831 3.868638 5.737351 2.152147 4.939234 3.408930 6.426814 1.082612 5.718463 7.260936 7.466441 2.156435 6.406244 7.830895 4.953202 6.097772 2.454787 4.691014 6.276601 4.306516 7.212345 0.000000 8.485641 2.987240 4.714600 5.849770 5.894772 4.707818 5.157033 3.407998 5.044300 5.495947 6.347739 3.872146 4.893957 2.148944 7.153038 3.407256 5.893540 1.082734 5.046599 6.892430 6.937164 2.159310 5.648562 6.848283 4.953943 4.207882 2.457208 6.155670 8.118214 4.305765 6.061628 0.000000 7.265867 7.960135 2.631435 6.128493 4.702731 4.841722 4.793968 5.100465 3.945271 2.159717 4.814449 6.410244 5.401527 4.402546 5.416912 7.043801 5.953008 5.265183 1.093593 2.795138 5.943094 6.537621 3.067930 4.770507 7.112842 5.786774 3.444960 6.261626 5.794954 8.096518 6.666021 5.165766 0.000000 8.927448 8.405523 3.345751 6.842768 4.816437 5.696892 6.029576 5.886853 4.459279 2.142702 6.053133 7.034106 6.824017 5.279608 6.839663 7.589771 7.540520 5.984721 1.093077 2.805606 7.530312 7.112153 2.514357 5.758849 7.689071 7.137022 4.536021 6.726858 7.143012 8.565000 8.303535 5.888932 1.774354 0.000000 8.407316 6.664465 2.625096 5.903094 4.296550 4.635292 5.083882 4.461486 3.692653 2.160721 5.495035 5.570891 5.693806 3.654684 6.388466 5.978372 6.566414 4.233203 1.092505 3.487371 6.860347 5.388781 2.480199 5.438163 6.357587 5.794553 2.979879 5.887090 6.944999 6.974532 7.235405 4.123582 1.778874 1.772340 0.000000 7.606326 9.513385 2.700945 4.801872 2.818988 4.282245 4.565946 5.377801 2.943748 2.165927 3.980010 6.437242 5.855647 5.672869 4.906554 7.556016 6.535697 6.908084 3.488204 1.091958 6.115537 7.744200 2.489616 3.105662 6.584441 6.531263 5.180210 4.567157 4.925725 8.422095 7.573896 7.369512 3.788675 3.803289 4.310888 0.000000 6.723722 9.546098 2.679494 5.526304 3.975780 4.648214 4.477781 5.611723 3.549843 2.158528 3.823254 6.885656 5.513132 5.544872 4.400481 7.906871 5.941956 6.759014 2.786589 1.093563 5.441984 7.835403 3.067730 3.290773 7.241040 6.248575 4.764460 5.564697 4.387588 8.889734 6.897565 7.010747 2.590471 3.147190 3.783110 1.779697 0.000000 8.487946 9.935599 3.384000 6.294910 4.092931 5.526419 5.775327 6.336238 4.104446 2.145765 5.286555 7.469503 6.911974 6.273880 6.055631 8.401499 7.531157 7.347593 2.810812 1.093344 7.136538 8.331818 2.514196 4.588707 7.802110 7.518790 5.617046 6.066654 6.042605 9.321555 8.492734 7.578663 3.164565 2.628942 3.804888 1.770631 1.775023 0.000000 C17H16Br2O3 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 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2076,-2.0953,-.5265;5.4053,-1.7034,-.6124;-.2197,2.4255,-.4599;-.0886,.8114,2.7115;.3467,3.185,1.5878;.0059,.8074,1.2917;-1.2455,.0877,.7851;1.3285,.176,.8164;.049,2.2883,.8242;-.1433,3.7716,-1.0716;-2.4767,.7501,.8409;2.2756,-.2513,1.7463;-1.2136,-1.2377,.3546;1.6091,.0354,-.5484;-3.6521,.1149,.4556;3.4855,-.8099,1.3321;-2.383,-1.8938,-.0328;2.8104,-.519,-.9783;.1876,3.5294,-2.5302;-1.4687,4.4764,-.8457;-3.5885,-1.2059,.0174;3.739,-.9355,-.0278;.6686,4.3029,-.5728;-2.5316,1.7757,1.1898;2.0735,-.1596,2.8051;-.2784,-1.7816,.3168;.8856,.3538,-1.2876;.3412,1.6191,3.0355;-4.596,.6434,.497;4.2097,-1.1391,2.0666;-2.3417,-2.9232,-.3652;3.0118,-.6237,-2.0369;-.5977,2.9406,-3.0126;.2691,4.4885,-3.0483;1.1388,3.0015,-2.6311;-1.6728,4.5983,.22;-2.285,3.9101,-1.3028;-1.4357,5.4687,-1.3035; 0.2280201 0.0833143 0.0693393 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. One-electron integral symmetry used in STVInt NBasis= 632 RedAO= T EigKep= 1.32D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.59D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 637 631 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73155070217 -6031.73155070 1 6.021776145221e+03 -1.947294612499e+04 4.864731266622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 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. 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-0.26963 -0.25483 -0.24803 -0.04237 -0.03658 -0.03324 -0.02119 -0.01992 -0.01910 -0.00434 -0.00034 0.00584 0.01401 0.01847 0.02569 0.03195 0.03407 0.03555 0.04362 0.04467 0.04895 0.05022 0.05422 0.05737 0.05954 0.06467 0.06850 0.07056 0.07482 0.07642 0.08173 0.08629 0.08999 0.09338 0.09476 0.09837 0.09949 0.10755 0.10959 0.11418 0.11495 0.11678 0.11918 0.12313 0.12430 0.13021 0.13460 0.13849 0.14052 0.14238 0.14659 0.14789 0.15449 0.15829 0.15934 0.16017 0.16306 0.16649 0.17027 0.17443 0.17757 0.18122 0.18356 0.18621 0.18930 0.19270 0.19435 0.20036 0.20335 0.20618 0.21146 0.21290 0.21386 0.21853 0.22100 0.22311 0.22723 0.22930 0.23040 0.23455 0.23518 0.23840 0.24097 0.24342 0.24622 0.25050 0.25306 0.25623 0.25805 0.26080 0.26567 0.26808 0.27094 0.27346 0.27653 0.28524 0.28565 0.28777 0.29427 0.29452 0.29795 0.30124 0.30737 0.30908 0.31364 0.31451 0.31626 0.32368 0.32965 0.33844 0.34390 0.34882 0.35259 0.35486 0.36091 0.36784 0.37440 0.37597 0.38683 0.39051 0.39356 0.40881 0.41533 0.41921 0.42292 0.42670 0.42793 0.43251 0.43748 0.44154 0.44367 0.45825 0.46152 0.47437 0.48447 0.49210 0.49761 0.50081 0.50182 0.51252 0.51654 0.51890 0.52863 0.53281 0.54333 0.54555 0.54965 0.55705 0.56217 0.56423 0.58001 0.58307 0.58900 0.59050 0.59352 0.59705 0.59981 0.60149 0.60558 0.61608 0.62162 0.62460 0.63235 0.63836 0.64019 0.64617 0.65218 0.65504 0.66017 0.66893 0.67504 0.68054 0.68512 0.69071 0.69383 0.70214 0.70237 0.70595 0.70689 0.71392 0.71831 0.72285 0.72640 0.72921 0.73288 0.73473 0.74206 0.75292 0.75433 0.75769 0.76587 0.76746 0.77272 0.77585 0.78336 0.78809 0.79176 0.79806 0.80438 0.81823 0.82822 0.83362 0.84045 0.84696 0.85782 0.86342 0.87323 0.87953 0.88387 0.89113 0.90115 0.90281 0.90960 0.92186 0.92870 0.94531 0.94793 0.96725 0.97102 0.97909 0.98327 0.99571 1.00056 1.00910 1.01608 1.02897 1.04353 1.05173 1.06195 1.06531 1.07781 1.08560 1.08946 1.09103 1.11122 1.11614 1.11915 1.13287 1.14149 1.15623 1.17375 1.17952 1.19609 1.20931 1.23352 1.23849 1.24028 1.25041 1.26117 1.27198 1.28012 1.29737 1.30279 1.32097 1.33300 1.34236 1.35104 1.36677 1.37836 1.42605 1.43671 1.45534 1.46112 1.46912 1.47149 1.48097 1.49855 1.50065 1.50355 1.51869 1.52382 1.53457 1.53687 1.54345 1.55390 1.55762 1.56223 1.57227 1.57818 1.58311 1.59448 1.59752 1.60775 1.61362 1.61682 1.61973 1.63122 1.63890 1.65206 1.66123 1.66588 1.68338 1.68790 1.69294 1.69603 1.70033 1.72571 1.75474 1.76440 1.77374 1.78003 1.78689 1.79298 1.79922 1.80989 1.81918 1.82469 1.83428 1.84629 1.86078 1.88089 1.89073 1.89563 1.90906 1.91538 1.92213 1.93173 1.93687 1.94564 1.95521 1.96089 1.97075 1.97573 1.98358 1.98661 1.98738 1.99485 1.99604 2.00822 2.00901 2.02507 2.03623 2.05434 2.06080 2.07167 2.08053 2.08657 2.10710 2.10955 2.11559 2.11867 2.13822 2.13958 2.15032 2.16570 2.18449 2.19998 2.21857 2.24252 2.27204 2.28009 2.28189 2.29997 2.31684 2.32521 2.33622 2.34901 2.37141 2.38071 2.38403 2.39036 2.41956 2.42716 2.43503 2.44500 2.45164 2.48078 2.51012 2.52700 2.53600 2.54098 2.57595 2.59135 2.60462 2.62242 2.62800 2.64949 2.65813 2.67395 2.68063 2.68576 2.68900 2.70969 2.71697 2.72015 2.72353 2.73492 2.73692 2.74050 2.74473 2.75179 2.75993 2.77274 2.78641 2.79064 2.80797 2.81687 2.82371 2.82873 2.84840 2.86526 2.86985 2.88011 2.88844 2.89028 2.92207 2.92881 2.93341 2.94285 2.94452 2.95532 2.96431 2.96882 2.98525 3.01669 3.03631 3.04350 3.08174 3.08483 3.10572 3.11010 3.13796 3.16312 3.18228 3.19544 3.20638 3.21521 3.23506 3.25309 3.27786 3.34331 3.36291 3.38095 3.39616 3.42314 3.42643 3.44938 3.48868 3.51262 3.53483 3.59925 3.61419 3.62787 3.66954 3.69300 3.73163 3.78095 3.79272 3.80296 3.84401 3.85805 3.86707 3.91486 3.98429 3.99743 4.00831 4.11134 4.13150 4.13807 4.14338 4.14419 4.14733 4.16168 4.16860 4.19244 4.19459 4.21578 4.22040 4.22347 4.23742 4.32727 4.37711 4.38137 4.43591 4.57249 4.57443 4.84414 4.85094 5.13311 5.14989 5.18854 5.24468 5.38462 5.46830 5.61013 5.74244 5.90166 6.75286 6.76267 7.55967 7.56143 7.67424 7.67683 7.73517 7.74722 23.53096 23.59298 23.79141 23.81305 23.89287 23.92894 23.93785 23.96263 23.96639 23.98626 23.98722 24.04951 24.06787 24.09563 24.09828 24.17556 24.18203 48.00971 48.01808 49.93254 49.98504 50.03058 289.75749 289.75930 289.87345 289.87602 289.95794 289.96960 1020.818421020 .82902 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 36 37 38 Br Br O O O C C C C C 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 -0.144593 -0.141296 0.193430 -0.206786 -0.300338 0.144150 0.408350 0.556594 -0.325154 0.027365 -0.202583 -0.291837 -0.459171 -0.246249 -0.491781 -0.554250 -0.239259 -0.597606 -0.583940 -0.416203 0.415421 0.583348 0.190406 0.174413 0.161038 0.188008 0.177684 0.268276 0.173878 0.175059 0.172617 0.175295 0.169862 0.169959 0.164362 0.171449 0.169340 0.170741 -0.00000 0.0332 3.2600 -2.8987 4.3625 -171.4210 -146.7334 -154.6278 -6.9756 3.3028 -9.6068 -13.8269 10.8606 2.9662 -6.9756 3.3028 -9.6068 -17.6568 -44.4654 -40.4027 -19.8436 15.8563 11.4137 32.5642 -20.6634 -56.6267 -9.8602 -9977.8472 -3826.0464 -1400.6100 -60.1812 22.8736 18.0263 -122.3910 41.5293 67.7344 -2311.2698 -1805.6451 -895.6401 33.9860 -7.0843 -4.1625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Bromopropylate CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7315507 RMSD=2.970e-09 Dipole=-0.0718161,1.1762726,1.247815 Quadrupole=-10.640528,7.0195782,3.6209498,4.3265943,2.3871943,7.7193927 PG=C01 [X(C17H16Br2O3)] 0 5.2466234717 -1.8626636147 0.4117765902 0 -5.3726142147 -1.7559126926 0.2923729503 0 0.1369983324 2.5151961285 0.62904804 0 0.1149679444 1.1841321874 -2.6737298071 0 -0.408921888 3.4373421617 -1.356554359 0 -0.0080347514 1.0525384523 -1.2622451868 0 1.2524654567 0.3237130939 -0.7925904342 0 -1.3218349382 0.3474883037 -0.8739884065 0 -0.1017636874 2.4848487637 -0.6679371785 0 0.0108341217 3.7996293659 1.3544016865 0 2.4656619348 1.0202559638 -0.7623115709 0 -2.2376665743 -0.0206037323 -1.8588705602 0 1.2488606505 -1.0348836362 -0.4806390756 0 -1.6258341011 0.0798870613 0.4665510558 0 3.6502292124 0.3842837748 -0.4077428143 0 -3.4396642404 -0.644764296 -1.5225925913 0 2.42802806 -1.6918846403 -0.1259458173 0 -2.8196622382 -0.5412598252 0.8190187227 0 -0.3425517359 3.4212798837 2.7783467302 0 1.3203423732 4.5558530517 1.2210570248 0 3.6146889494 -0.9711637671 -0.0885397075 0 -3.7169242193 -0.8964068507 -0.1850002522 0 -0.8053941738 4.3516298099 0.885849284 0 2.4989475842 2.0737028084 -1.0187355826 0 -2.0168696262 0.1693516243 -2.9007833383 0 0.3285769035 -1.6040912798 -0.5117271479 0 -0.9266099441 0.3505504419 1.2468875593 0 -0.3305538145 2.0058229206 -2.9353614508 0 4.5796636633 0.9387835953 -0.3814539395 0 -4.1394143437 -0.9266738896 -2.2992720937 0 2.4087921859 -2.7473958998 0.1140013682 0 -3.0394378029 -0.7441610704 1.8596158827 0 0.4488922346 2.812893175 3.2249193491 0 -0.4612506888 4.3284836876 3.3764355176 0 -1.2804922043 2.8620319931 2.8111461666 0 1.5424251109 4.7765391974 0.1749453455 0 2.1426846339 3.9728433381 1.6450073743 0 1.2504253932 5.5027508874 1.7631794354 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 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 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2466,-1.8627,.4118;-5.3726,-1.7559,.2924;.137,2.5152,.629;.115,1.1841,-2.6737;-.4089,3.4373,-1.3566;-.008,1.0525,-1.2622;1.2525,.3237,-.7926;-1.3218,.3475,-.874;-.1018,2.4848,-.6679;.0108,3.7996,1.3544;2.4657,1.0203,-.7623;-2.2377,-.0206,-1.8589;1.2489,-1.0349,-.4806;-1.6258,.0799,.4666;3.6502,.3843,-.4077;-3.4397,-.6448,-1.5226;2.428,-1.6919,-.1259;-2.8197,-.5413,.819;-.3426,3.4213,2.7783;1.3203,4.5559,1.2211;3.6147,-.9712,-.0885;-3.7169,-.8964,-.185;-.8054,4.3516,.8858;2.4989,2.0737,-1.0187;-2.0169,.1694,-2.9008;.3286,-1.6041,-.5117;-.9266,.3505,1.2469;-.3306,2.0058,-2.9354;4.5797,.9388,-.3815;-4.1394,-.9267,-2.2993;2.4088,-2.7474,.114;-3.0394,-.7442,1.8596;.4489,2.8129,3.2249;-.4613,4.3285,3.3764;-1.2805,2.862,2.8111;1.5424,4.7765,.1749;2.1427,3.9728,1.645;1.2504,5.5028,1.7632; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Bromopropylate CONF1 octanol Redundant internal coordinates found in file. (old form). 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 79 79 16 16 16 12 12 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 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 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2554.7573600708 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454716142 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.620445 0.000000 6.732097 6.979366 0.000000 6.718423 6.896027 3.560977 0.000000 7.949984 7.370692 2.256324 2.662023 0.000000 6.237963 6.251636 2.395285 1.422932 2.420102 0.000000 4.709994 7.028063 2.840409 2.360701 3.573926 1.529909 0.000000 7.048589 4.710999 3.014344 2.450193 3.257833 1.540750 2.575697 0.000000 6.976524 6.832870 1.319128 2.400425 1.214818 1.553544 2.553426 2.469684 0.000000 7.769401 7.808551 1.480481 4.803906 2.767080 3.793904 4.270037 4.319607 2.414784 0.000000 4.174141 8.382007 3.097322 3.034162 3.802455 2.523916 1.399262 3.848405 2.957298 4.269844 0.000000 8.035149 4.179359 4.273061 2.765913 3.943858 2.545359 3.665587 1.394357 3.501099 5.474948 4.940357 0.000000 4.178963 6.705323 3.882101 3.319547 4.849358 2.558911 1.393955 2.945191 3.774624 5.317199 2.404900 3.883833 0.000000 7.141931 4.175986 3.010766 3.756476 4.009625 2.559700 3.151110 1.400383 3.064914 4.159741 4.374327 2.406662 3.225485 0.000000 2.875562 9.299586 4.237749 4.274638 5.167022 3.815709 2.429207 4.994012 4.307845 5.292914 1.390460 6.077584 2.790326 5.356668 0.000000 8.982019 2.874899 5.235210 4.159975 5.086901 3.837277 4.846332 2.427026 4.654728 6.319468 6.182491 1.395513 4.818727 2.787793 7.250408 0.000000 2.874507 7.812113 4.849573 4.484743 5.989295 3.841541 2.426726 4.333599 4.913115 6.179885 2.786052 5.250230 1.395670 4.463634 2.425626 6.121838 0.000000 8.183943 2.875813 4.256742 4.877328 5.135568 3.844100 4.464044 2.428916 4.330744 5.209766 5.733549 2.789425 4.299495 1.391144 6.649892 2.424512 5.454828 0.000000 8.047335 7.634456 2.381269 5.910947 4.135465 4.695660 4.989047 4.873063 3.579351 1.515140 5.117347 6.077977 5.745518 4.261000 5.942795 6.680037 6.500421 5.067224 0.000000 7.567561 9.246432 2.432089 5.290633 3.299318 4.494951 4.687258 5.392648 3.143206 1.518047 4.212595 6.564247 5.844418 5.411424 5.048104 7.565163 6.486572 6.578893 2.545118 0.000000 1.925694 9.029537 4.976341 4.855570 6.101822 4.312433 2.784330 5.169627 5.108008 6.150635 2.395826 6.187706 2.398947 5.373631 1.392979 7.206035 1.388885 6.512247 6.570567 6.125927 0.000000 9.035208 1.925602 5.210991 5.020539 5.576450 4.326050 5.152930 2.785396 4.973480 6.190210 6.498558 2.399391 4.976505 2.397984 7.480958 1.389011 6.196508 1.392574 6.229786 7.555011 7.332629 0.000000 8.687296 7.649431 2.080033 4.852907 2.453872 4.016727 4.824527 4.404190 2.528679 1.091089 4.951191 5.357361 5.924676 4.369979 6.104572 6.140352 6.928406 5.291702 2.159009 2.161672 6.987038 6.096361 0.000000 5.009099 8.851353 2.913574 3.035408 3.229449 2.717910 2.160399 4.195134 2.656276 3.847247 1.084717 5.246662 3.393461 4.816140 2.133752 6.550652 3.870627 6.205077 4.930306 3.544975 3.373626 6.939289 4.442417 0.000000 8.237747 5.016364 4.754140 2.371933 3.955996 2.738657 3.893181 2.150047 3.743629 5.949546 5.038868 1.081858 4.239372 3.391143 6.194954 2.141621 5.560669 3.871224 6.755064 6.882438 6.397182 3.376611 5.770417 5.249882 0.000000 5.010679 5.759619 4.278621 3.534696 5.164658 2.781055 2.156127 2.581425 4.114490 5.725696 3.393689 3.302701 1.082537 2.759082 3.872702 4.017686 2.136406 3.579372 6.043952 6.475419 3.373161 4.119909 6.221714 4.300434 3.788642 0.000000 6.610941 5.011511 2.489715 4.141375 4.071142 2.762664 2.984721 2.157389 2.983648 3.575822 3.999112 3.391513 3.104263 1.082173 4.866867 3.869898 4.160506 2.135894 3.480786 4.768022 4.914640 3.375064 4.019164 4.453846 4.292397 2.913562 0.000000 7.567921 7.070452 3.630851 0.970627 2.132609 1.952457 3.150700 2.825238 2.328739 4.662226 3.675909 2.983675 4.214986 4.118251 4.986470 4.322973 5.401447 5.174810 5.886436 5.148196 5.703664 5.239745 4.508873 3.418207 2.493488 4.397720 4.537226 0.000000 2.986998 10.332631 4.821148 5.024762 5.663886 4.672870 3.408459 5.951463 4.938436 5.663200 2.149580 7.041248 3.872912 6.321789 1.082594 8.253450 3.408113 7.640791 6.354159 5.125857 2.159832 8.499405 6.500187 2.454292 7.103048 4.955292 5.772050 5.636599 0.000000 9.814457 2.987481 6.221674 4.763978 5.818069 4.696914 5.736369 3.404949 5.531940 7.274052 7.055481 2.152106 5.687938 3.870533 8.122502 1.082753 6.959899 3.407936 7.687853 8.500574 8.063215 2.156284 7.008650 7.396613 2.463389 4.859749 4.952642 4.848873 9.120322 0.000000 2.987425 7.846346 5.755102 5.337601 6.953634 4.708992 3.404513 4.946919 5.855826 7.081831 3.868638 5.737351 2.152147 4.939234 3.408930 6.426814 1.082612 5.718463 7.260936 7.466441 2.156435 6.406244 7.830895 4.953202 6.097772 2.454787 4.691014 6.276601 4.306516 7.212345 0.000000 8.485641 2.987240 4.714600 5.849770 5.894772 4.707818 5.157033 3.407998 5.044300 5.495947 6.347739 3.872146 4.893957 2.148944 7.153038 3.407256 5.893540 1.082734 5.046599 6.892430 6.937164 2.159310 5.648562 6.848283 4.953943 4.207882 2.457208 6.155670 8.118214 4.305765 6.061628 0.000000 7.265867 7.960135 2.631435 6.128493 4.702731 4.841722 4.793968 5.100465 3.945271 2.159717 4.814449 6.410244 5.401527 4.402546 5.416912 7.043801 5.953008 5.265183 1.093593 2.795138 5.943094 6.537621 3.067930 4.770507 7.112842 5.786774 3.444960 6.261626 5.794954 8.096518 6.666021 5.165766 0.000000 8.927448 8.405523 3.345751 6.842768 4.816437 5.696892 6.029576 5.886853 4.459279 2.142702 6.053133 7.034106 6.824017 5.279608 6.839663 7.589771 7.540520 5.984721 1.093077 2.805606 7.530312 7.112153 2.514357 5.758849 7.689071 7.137022 4.536021 6.726858 7.143012 8.565000 8.303535 5.888932 1.774354 0.000000 8.407316 6.664465 2.625096 5.903094 4.296550 4.635292 5.083882 4.461486 3.692653 2.160721 5.495035 5.570891 5.693806 3.654684 6.388466 5.978372 6.566414 4.233203 1.092505 3.487371 6.860347 5.388781 2.480199 5.438163 6.357587 5.794553 2.979879 5.887090 6.944999 6.974532 7.235405 4.123582 1.778874 1.772340 0.000000 7.606326 9.513385 2.700945 4.801872 2.818988 4.282245 4.565946 5.377801 2.943748 2.165927 3.980010 6.437242 5.855647 5.672869 4.906554 7.556016 6.535697 6.908084 3.488204 1.091958 6.115537 7.744200 2.489616 3.105662 6.584441 6.531263 5.180210 4.567157 4.925725 8.422095 7.573896 7.369512 3.788675 3.803289 4.310888 0.000000 6.723722 9.546098 2.679494 5.526304 3.975780 4.648214 4.477781 5.611723 3.549843 2.158528 3.823254 6.885656 5.513132 5.544872 4.400481 7.906871 5.941956 6.759014 2.786589 1.093563 5.441984 7.835403 3.067730 3.290773 7.241040 6.248575 4.764460 5.564697 4.387588 8.889734 6.897565 7.010747 2.590471 3.147190 3.783110 1.779697 0.000000 8.487946 9.935599 3.384000 6.294910 4.092931 5.526419 5.775327 6.336238 4.104446 2.145765 5.286555 7.469503 6.911974 6.273880 6.055631 8.401499 7.531157 7.347593 2.810812 1.093344 7.136538 8.331818 2.514196 4.588707 7.802110 7.518790 5.617046 6.066654 6.042605 9.321555 8.492734 7.578663 3.164565 2.628942 3.804888 1.770631 1.775023 0.000000 C17H16Br2O3 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 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2076,-2.0953,-.5265;5.4053,-1.7034,-.6124;-.2197,2.4255,-.4599;-.0886,.8114,2.7115;.3467,3.185,1.5878;.0059,.8074,1.2917;-1.2455,.0877,.7851;1.3285,.176,.8164;.049,2.2883,.8242;-.1433,3.7716,-1.0716;-2.4767,.7501,.8409;2.2756,-.2513,1.7463;-1.2136,-1.2377,.3546;1.6091,.0354,-.5484;-3.6521,.1149,.4556;3.4855,-.8099,1.3321;-2.383,-1.8938,-.0328;2.8104,-.519,-.9783;.1876,3.5294,-2.5302;-1.4687,4.4764,-.8457;-3.5885,-1.2059,.0174;3.739,-.9355,-.0278;.6686,4.3029,-.5728;-2.5316,1.7757,1.1898;2.0735,-.1596,2.8051;-.2784,-1.7816,.3168;.8856,.3538,-1.2876;.3412,1.6191,3.0355;-4.596,.6434,.497;4.2097,-1.1391,2.0666;-2.3417,-2.9232,-.3652;3.0118,-.6237,-2.0369;-.5977,2.9406,-3.0126;.2691,4.4885,-3.0483;1.1388,3.0015,-2.6311;-1.6728,4.5983,.22;-2.285,3.9101,-1.3028;-1.4357,5.4687,-1.3035; 0.2280201 0.0833143 0.0693393 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. One-electron integral symmetry used in STVInt NBasis= 632 RedAO= T EigKep= 1.32D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.59D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 637 631 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73155070217 -6031.73155070 1 6.021776145221e+03 -1.947294612499e+04 4.864731266622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 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. 1 Singlet-A 4.9263 251.68 0.0719 0.000 104 108 0.12733 105 107 0.15525 106 107 0.62235 106 108 0.10227 -6031.55051351 2 Singlet-A 4.9774 249.09 0.0309 0.000 103 107 0.18104 104 107 -0.26511 105 110 0.14785 106 107 -0.10245 106 108 0.39387 106 109 0.38604 3 Singlet-A 5.0806 244.03 0.1338 0.000 103 107 -0.16193 103 108 0.15874 104 108 0.15231 104 109 -0.18187 105 107 0.28175 105 108 0.23288 105 109 0.25554 106 107 -0.23648 106 108 0.22525 106 110 0.22607 4 Singlet-A 5.1916 238.82 0.0719 0.000 105 107 0.33719 105 108 -0.11481 105 109 -0.21082 105 111 0.19614 105 112 0.20729 106 108 0.16884 106 109 -0.23718 106 111 0.26472 106 112 0.22438 5 Singlet-A 5.2216 237.44 0.0010 0.000 105 110 -0.14143 105 111 0.26892 105 112 -0.27041 106 110 0.17048 106 111 -0.35351 106 112 0.38073 6 Singlet-A 5.2749 235.05 0.0475 0.000 105 107 -0.19612 105 108 -0.19937 105 109 0.14476 105 111 -0.15339 106 108 0.40543 106 109 -0.37769 106 112 -0.17316 7 Singlet-A 5.2916 234.30 0.0406 0.000 105 107 0.44322 105 109 -0.12895 105 111 -0.22859 105 112 -0.20541 106 110 -0.14479 106 111 -0.30312 106 112 -0.18799 8 Singlet-A 5.4511 227.45 0.1518 0.000 104 107 -0.12684 105 108 0.55203 105 109 -0.26548 106 108 0.11801 106 109 -0.11536 106 110 -0.13692 9 Singlet-A 5.5442 223.63 0.0128 0.000 103 107 -0.11996 104 107 -0.20305 105 108 -0.13456 105 109 -0.36266 105 110 0.18280 106 109 -0.15208 106 110 0.41085 106 112 -0.14934 10 Singlet-A 5.5584 223.06 0.1553 0.000 104 107 0.38466 104 108 -0.10036 105 109 -0.27672 105 110 -0.30699 106 108 0.18460 106 109 0.20985 106 110 0.21733 PT15046S 2024-08-23T11:47:54.000 -482.83393 -482.83390 -62.48677 -62.48674 -56.30707 -56.30704 -56.30329 -56.30326 -56.30315 -56.30312 -19.18170 -19.13855 -19.13450 -10.32208 -10.26945 -10.23917 -10.23903 -10.23866 -10.19980 -10.19979 -10.19191 -10.19180 -10.19141 -10.19132 -10.18973 -10.18869 -10.18844 -10.18751 -10.16208 -10.16166 -8.69642 -8.69639 -6.52764 -6.52762 -6.51503 -6.51501 -6.51472 -6.51469 -2.63860 -2.63858 -2.63501 -2.63499 -2.63479 -2.63477 -2.62477 -2.62476 -2.62474 -2.62473 -1.12918 -1.05554 -1.03357 -0.88884 -0.88332 -0.83183 -0.81195 -0.80595 -0.77077 -0.76651 -0.76500 -0.73567 -0.69816 -0.69611 -0.64360 -0.63045 -0.62510 -0.60770 -0.58929 -0.56649 -0.55943 -0.53692 -0.52473 -0.49720 -0.48474 -0.47722 -0.47669 -0.46685 -0.46505 -0.45504 -0.44438 -0.43941 -0.43573 -0.43143 -0.41653 -0.40312 -0.39957 -0.39699 -0.39397 -0.39041 -0.37585 -0.37118 -0.36624 -0.36313 -0.36077 -0.35331 -0.34433 -0.32736 -0.32468 -0.31859 -0.31043 -0.29822 -0.29722 -0.29619 -0.27503 -0.26963 -0.25483 -0.24803 -0.04237 -0.03658 -0.03324 -0.02119 -0.01992 -0.01910 -0.00434 -0.00034 0.00584 0.01401 0.01847 0.02569 0.03195 0.03407 0.03555 0.04362 0.04467 0.04895 0.05022 0.05422 0.05737 0.05954 0.06467 0.06850 0.07056 0.07482 0.07642 0.08173 0.08629 0.08999 0.09338 0.09476 0.09837 0.09949 0.10755 0.10959 0.11418 0.11495 0.11678 0.11918 0.12313 0.12430 0.13021 0.13460 0.13849 0.14052 0.14238 0.14659 0.14789 0.15449 0.15829 0.15934 0.16017 0.16306 0.16649 0.17027 0.17443 0.17757 0.18122 0.18356 0.18621 0.18930 0.19270 0.19435 0.20036 0.20335 0.20618 0.21146 0.21290 0.21386 0.21853 0.22100 0.22311 0.22723 0.22930 0.23040 0.23455 0.23518 0.23840 0.24097 0.24342 0.24622 0.25050 0.25306 0.25623 0.25805 0.26080 0.26567 0.26808 0.27094 0.27346 0.27653 0.28524 0.28565 0.28777 0.29427 0.29452 0.29795 0.30124 0.30737 0.30908 0.31364 0.31451 0.31626 0.32368 0.32965 0.33844 0.34390 0.34882 0.35259 0.35486 0.36091 0.36784 0.37440 0.37597 0.38683 0.39051 0.39356 0.40881 0.41533 0.41921 0.42292 0.42670 0.42793 0.43251 0.43748 0.44154 0.44367 0.45825 0.46152 0.47437 0.48447 0.49210 0.49761 0.50081 0.50182 0.51252 0.51654 0.51890 0.52863 0.53281 0.54333 0.54555 0.54965 0.55705 0.56217 0.56423 0.58001 0.58307 0.58900 0.59050 0.59352 0.59705 0.59981 0.60149 0.60558 0.61608 0.62162 0.62460 0.63235 0.63836 0.64019 0.64617 0.65218 0.65504 0.66017 0.66893 0.67504 0.68054 0.68512 0.69071 0.69383 0.70214 0.70237 0.70595 0.70689 0.71392 0.71831 0.72285 0.72640 0.72921 0.73288 0.73473 0.74206 0.75292 0.75433 0.75769 0.76587 0.76746 0.77272 0.77585 0.78336 0.78809 0.79176 0.79806 0.80438 0.81823 0.82822 0.83362 0.84045 0.84696 0.85782 0.86342 0.87323 0.87953 0.88387 0.89113 0.90115 0.90281 0.90960 0.92186 0.92870 0.94531 0.94793 0.96725 0.97102 0.97909 0.98327 0.99571 1.00056 1.00910 1.01608 1.02897 1.04353 1.05173 1.06195 1.06531 1.07781 1.08560 1.08946 1.09103 1.11122 1.11614 1.11915 1.13287 1.14149 1.15623 1.17375 1.17952 1.19609 1.20931 1.23352 1.23849 1.24028 1.25041 1.26117 1.27198 1.28012 1.29737 1.30279 1.32097 1.33300 1.34236 1.35104 1.36677 1.37836 1.42605 1.43671 1.45534 1.46112 1.46912 1.47149 1.48097 1.49855 1.50065 1.50355 1.51869 1.52382 1.53457 1.53687 1.54345 1.55390 1.55762 1.56223 1.57227 1.57818 1.58311 1.59448 1.59752 1.60775 1.61362 1.61682 1.61973 1.63122 1.63890 1.65206 1.66123 1.66588 1.68338 1.68790 1.69294 1.69603 1.70033 1.72571 1.75474 1.76440 1.77374 1.78003 1.78689 1.79298 1.79922 1.80989 1.81918 1.82469 1.83428 1.84629 1.86078 1.88089 1.89073 1.89563 1.90906 1.91538 1.92213 1.93173 1.93687 1.94564 1.95521 1.96089 1.97075 1.97573 1.98358 1.98661 1.98738 1.99485 1.99604 2.00822 2.00901 2.02507 2.03623 2.05434 2.06080 2.07167 2.08053 2.08657 2.10710 2.10955 2.11559 2.11867 2.13822 2.13958 2.15032 2.16570 2.18449 2.19998 2.21857 2.24252 2.27204 2.28009 2.28189 2.29997 2.31684 2.32521 2.33622 2.34901 2.37141 2.38071 2.38403 2.39036 2.41956 2.42716 2.43503 2.44500 2.45164 2.48078 2.51012 2.52700 2.53600 2.54098 2.57595 2.59135 2.60462 2.62242 2.62800 2.64949 2.65813 2.67395 2.68063 2.68576 2.68900 2.70969 2.71697 2.72015 2.72353 2.73492 2.73692 2.74050 2.74473 2.75179 2.75993 2.77274 2.78641 2.79064 2.80797 2.81687 2.82371 2.82873 2.84840 2.86526 2.86985 2.88011 2.88844 2.89028 2.92207 2.92881 2.93341 2.94285 2.94452 2.95532 2.96431 2.96882 2.98525 3.01669 3.03631 3.04350 3.08174 3.08483 3.10572 3.11010 3.13796 3.16312 3.18228 3.19544 3.20638 3.21521 3.23506 3.25309 3.27786 3.34331 3.36291 3.38095 3.39616 3.42314 3.42643 3.44938 3.48868 3.51262 3.53483 3.59925 3.61419 3.62787 3.66954 3.69300 3.73163 3.78095 3.79272 3.80296 3.84401 3.85805 3.86707 3.91486 3.98429 3.99743 4.00831 4.11134 4.13150 4.13807 4.14338 4.14419 4.14733 4.16168 4.16860 4.19244 4.19459 4.21578 4.22040 4.22347 4.23742 4.32727 4.37711 4.38137 4.43591 4.57249 4.57443 4.84414 4.85094 5.13311 5.14989 5.18854 5.24468 5.38462 5.46830 5.61013 5.74244 5.90166 6.75286 6.76267 7.55967 7.56143 7.67424 7.67683 7.73517 7.74722 23.53096 23.59298 23.79141 23.81305 23.89287 23.92894 23.93785 23.96263 23.96639 23.98626 23.98722 24.04951 24.06787 24.09563 24.09828 24.17556 24.18203 48.00971 48.01808 49.93254 49.98504 50.03058 289.75749 289.75930 289.87345 289.87602 289.95794 289.96960 1020.818421020 .82902 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 36 37 38 Br Br O O O C C C C C 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 -0.144593 -0.141296 0.193430 -0.206786 -0.300338 0.144150 0.408350 0.556594 -0.325154 0.027365 -0.202583 -0.291837 -0.459171 -0.246249 -0.491781 -0.554250 -0.239259 -0.597606 -0.583940 -0.416203 0.415421 0.583348 0.190406 0.174413 0.161038 0.188008 0.177684 0.268276 0.173878 0.175059 0.172617 0.175295 0.169862 0.169959 0.164362 0.171449 0.169340 0.170741 -0.00000 0.0332 3.2600 -2.8987 4.3625 -171.4210 -146.7334 -154.6278 -6.9756 3.3028 -9.6068 -13.8269 10.8606 2.9662 -6.9756 3.3028 -9.6068 -17.6568 -44.4654 -40.4027 -19.8436 15.8563 11.4137 32.5642 -20.6634 -56.6267 -9.8602 -9977.8472 -3826.0464 -1400.6100 -60.1812 22.8736 18.0263 -122.3910 41.5293 67.7344 -2311.2698 -1805.6451 -895.6401 33.9860 -7.0843 -4.1625 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Bromopropylate CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7315507 RMSD=5.075e-09 PG=C01 [X(C17H16Br2O3)] 0 5.2466234717 -1.8626636147 0.4117765902 0 -5.3726142147 -1.7559126926 0.2923729503 0 0.1369983324 2.5151961285 0.62904804 0 0.1149679444 1.1841321874 -2.6737298071 0 -0.408921888 3.4373421617 -1.356554359 0 -0.0080347514 1.0525384523 -1.2622451868 0 1.2524654567 0.3237130939 -0.7925904342 0 -1.3218349382 0.3474883037 -0.8739884065 0 -0.1017636874 2.4848487637 -0.6679371785 0 0.0108341217 3.7996293659 1.3544016865 0 2.4656619348 1.0202559638 -0.7623115709 0 -2.2376665743 -0.0206037323 -1.8588705602 0 1.2488606505 -1.0348836362 -0.4806390756 0 -1.6258341011 0.0798870613 0.4665510558 0 3.6502292124 0.3842837748 -0.4077428143 0 -3.4396642404 -0.644764296 -1.5225925913 0 2.42802806 -1.6918846403 -0.1259458173 0 -2.8196622382 -0.5412598252 0.8190187227 0 -0.3425517359 3.4212798837 2.7783467302 0 1.3203423732 4.5558530517 1.2210570248 0 3.6146889494 -0.9711637671 -0.0885397075 0 -3.7169242193 -0.8964068507 -0.1850002522 0 -0.8053941738 4.3516298099 0.885849284 0 2.4989475842 2.0737028084 -1.0187355826 0 -2.0168696262 0.1693516243 -2.9007833383 0 0.3285769035 -1.6040912798 -0.5117271479 0 -0.9266099441 0.3505504419 1.2468875593 0 -0.3305538145 2.0058229206 -2.9353614508 0 4.5796636633 0.9387835953 -0.3814539395 0 -4.1394143437 -0.9266738896 -2.2992720937 0 2.4087921859 -2.7473958998 0.1140013682 0 -3.0394378029 -0.7441610704 1.8596158827 0 0.4488922346 2.812893175 3.2249193491 0 -0.4612506888 4.3284836876 3.3764355176 0 -1.2804922043 2.8620319931 2.8111461666 0 1.5424251109 4.7765391974 0.1749453455 0 2.1426846339 3.9728433381 1.6450073743 0 1.2504253932 5.5027508874 1.7631794354 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 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 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2466,-1.8627,.4118;-5.3726,-1.7559,.2924;.137,2.5152,.629;.115,1.1841,-2.6737;-.4089,3.4373,-1.3566;-.008,1.0525,-1.2622;1.2525,.3237,-.7926;-1.3218,.3475,-.874;-.1018,2.4848,-.6679;.0108,3.7996,1.3544;2.4657,1.0203,-.7623;-2.2377,-.0206,-1.8589;1.2489,-1.0349,-.4806;-1.6258,.0799,.4666;3.6502,.3843,-.4077;-3.4397,-.6448,-1.5226;2.428,-1.6919,-.1259;-2.8197,-.5413,.819;-.3426,3.4213,2.7783;1.3203,4.5559,1.2211;3.6147,-.9712,-.0885;-3.7169,-.8964,-.185;-.8054,4.3516,.8858;2.4989,2.0737,-1.0187;-2.0169,.1694,-2.9008;.3286,-1.6041,-.5117;-.9266,.3505,1.2469;-.3306,2.0058,-2.9354;4.5797,.9388,-.3815;-4.1394,-.9267,-2.2993;2.4088,-2.7474,.114;-3.0394,-.7442,1.8596;.4489,2.8129,3.2249;-.4613,4.3285,3.3764;-1.2805,2.862,2.8111;1.5424,4.7765,.1749;2.1427,3.9728,1.645;1.2504,5.5028,1.7632; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bromopropylate CONF1 octanol Redundant internal coordinates found in file. (old form). 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 79 79 16 16 16 12 12 12 12 12 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 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 0 0 0 0 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 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1190 A 1054 A 1054 1568 1190 106 106 2554.7573600708 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0454716142 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.620445 0.000000 6.732097 6.979366 0.000000 6.718423 6.896027 3.560977 0.000000 7.949984 7.370692 2.256324 2.662023 0.000000 6.237963 6.251636 2.395285 1.422932 2.420102 0.000000 4.709994 7.028063 2.840409 2.360701 3.573926 1.529909 0.000000 7.048589 4.710999 3.014344 2.450193 3.257833 1.540750 2.575697 0.000000 6.976524 6.832870 1.319128 2.400425 1.214818 1.553544 2.553426 2.469684 0.000000 7.769401 7.808551 1.480481 4.803906 2.767080 3.793904 4.270037 4.319607 2.414784 0.000000 4.174141 8.382007 3.097322 3.034162 3.802455 2.523916 1.399262 3.848405 2.957298 4.269844 0.000000 8.035149 4.179359 4.273061 2.765913 3.943858 2.545359 3.665587 1.394357 3.501099 5.474948 4.940357 0.000000 4.178963 6.705323 3.882101 3.319547 4.849358 2.558911 1.393955 2.945191 3.774624 5.317199 2.404900 3.883833 0.000000 7.141931 4.175986 3.010766 3.756476 4.009625 2.559700 3.151110 1.400383 3.064914 4.159741 4.374327 2.406662 3.225485 0.000000 2.875562 9.299586 4.237749 4.274638 5.167022 3.815709 2.429207 4.994012 4.307845 5.292914 1.390460 6.077584 2.790326 5.356668 0.000000 8.982019 2.874899 5.235210 4.159975 5.086901 3.837277 4.846332 2.427026 4.654728 6.319468 6.182491 1.395513 4.818727 2.787793 7.250408 0.000000 2.874507 7.812113 4.849573 4.484743 5.989295 3.841541 2.426726 4.333599 4.913115 6.179885 2.786052 5.250230 1.395670 4.463634 2.425626 6.121838 0.000000 8.183943 2.875813 4.256742 4.877328 5.135568 3.844100 4.464044 2.428916 4.330744 5.209766 5.733549 2.789425 4.299495 1.391144 6.649892 2.424512 5.454828 0.000000 8.047335 7.634456 2.381269 5.910947 4.135465 4.695660 4.989047 4.873063 3.579351 1.515140 5.117347 6.077977 5.745518 4.261000 5.942795 6.680037 6.500421 5.067224 0.000000 7.567561 9.246432 2.432089 5.290633 3.299318 4.494951 4.687258 5.392648 3.143206 1.518047 4.212595 6.564247 5.844418 5.411424 5.048104 7.565163 6.486572 6.578893 2.545118 0.000000 1.925694 9.029537 4.976341 4.855570 6.101822 4.312433 2.784330 5.169627 5.108008 6.150635 2.395826 6.187706 2.398947 5.373631 1.392979 7.206035 1.388885 6.512247 6.570567 6.125927 0.000000 9.035208 1.925602 5.210991 5.020539 5.576450 4.326050 5.152930 2.785396 4.973480 6.190210 6.498558 2.399391 4.976505 2.397984 7.480958 1.389011 6.196508 1.392574 6.229786 7.555011 7.332629 0.000000 8.687296 7.649431 2.080033 4.852907 2.453872 4.016727 4.824527 4.404190 2.528679 1.091089 4.951191 5.357361 5.924676 4.369979 6.104572 6.140352 6.928406 5.291702 2.159009 2.161672 6.987038 6.096361 0.000000 5.009099 8.851353 2.913574 3.035408 3.229449 2.717910 2.160399 4.195134 2.656276 3.847247 1.084717 5.246662 3.393461 4.816140 2.133752 6.550652 3.870627 6.205077 4.930306 3.544975 3.373626 6.939289 4.442417 0.000000 8.237747 5.016364 4.754140 2.371933 3.955996 2.738657 3.893181 2.150047 3.743629 5.949546 5.038868 1.081858 4.239372 3.391143 6.194954 2.141621 5.560669 3.871224 6.755064 6.882438 6.397182 3.376611 5.770417 5.249882 0.000000 5.010679 5.759619 4.278621 3.534696 5.164658 2.781055 2.156127 2.581425 4.114490 5.725696 3.393689 3.302701 1.082537 2.759082 3.872702 4.017686 2.136406 3.579372 6.043952 6.475419 3.373161 4.119909 6.221714 4.300434 3.788642 0.000000 6.610941 5.011511 2.489715 4.141375 4.071142 2.762664 2.984721 2.157389 2.983648 3.575822 3.999112 3.391513 3.104263 1.082173 4.866867 3.869898 4.160506 2.135894 3.480786 4.768022 4.914640 3.375064 4.019164 4.453846 4.292397 2.913562 0.000000 7.567921 7.070452 3.630851 0.970627 2.132609 1.952457 3.150700 2.825238 2.328739 4.662226 3.675909 2.983675 4.214986 4.118251 4.986470 4.322973 5.401447 5.174810 5.886436 5.148196 5.703664 5.239745 4.508873 3.418207 2.493488 4.397720 4.537226 0.000000 2.986998 10.332631 4.821148 5.024762 5.663886 4.672870 3.408459 5.951463 4.938436 5.663200 2.149580 7.041248 3.872912 6.321789 1.082594 8.253450 3.408113 7.640791 6.354159 5.125857 2.159832 8.499405 6.500187 2.454292 7.103048 4.955292 5.772050 5.636599 0.000000 9.814457 2.987481 6.221674 4.763978 5.818069 4.696914 5.736369 3.404949 5.531940 7.274052 7.055481 2.152106 5.687938 3.870533 8.122502 1.082753 6.959899 3.407936 7.687853 8.500574 8.063215 2.156284 7.008650 7.396613 2.463389 4.859749 4.952642 4.848873 9.120322 0.000000 2.987425 7.846346 5.755102 5.337601 6.953634 4.708992 3.404513 4.946919 5.855826 7.081831 3.868638 5.737351 2.152147 4.939234 3.408930 6.426814 1.082612 5.718463 7.260936 7.466441 2.156435 6.406244 7.830895 4.953202 6.097772 2.454787 4.691014 6.276601 4.306516 7.212345 0.000000 8.485641 2.987240 4.714600 5.849770 5.894772 4.707818 5.157033 3.407998 5.044300 5.495947 6.347739 3.872146 4.893957 2.148944 7.153038 3.407256 5.893540 1.082734 5.046599 6.892430 6.937164 2.159310 5.648562 6.848283 4.953943 4.207882 2.457208 6.155670 8.118214 4.305765 6.061628 0.000000 7.265867 7.960135 2.631435 6.128493 4.702731 4.841722 4.793968 5.100465 3.945271 2.159717 4.814449 6.410244 5.401527 4.402546 5.416912 7.043801 5.953008 5.265183 1.093593 2.795138 5.943094 6.537621 3.067930 4.770507 7.112842 5.786774 3.444960 6.261626 5.794954 8.096518 6.666021 5.165766 0.000000 8.927448 8.405523 3.345751 6.842768 4.816437 5.696892 6.029576 5.886853 4.459279 2.142702 6.053133 7.034106 6.824017 5.279608 6.839663 7.589771 7.540520 5.984721 1.093077 2.805606 7.530312 7.112153 2.514357 5.758849 7.689071 7.137022 4.536021 6.726858 7.143012 8.565000 8.303535 5.888932 1.774354 0.000000 8.407316 6.664465 2.625096 5.903094 4.296550 4.635292 5.083882 4.461486 3.692653 2.160721 5.495035 5.570891 5.693806 3.654684 6.388466 5.978372 6.566414 4.233203 1.092505 3.487371 6.860347 5.388781 2.480199 5.438163 6.357587 5.794553 2.979879 5.887090 6.944999 6.974532 7.235405 4.123582 1.778874 1.772340 0.000000 7.606326 9.513385 2.700945 4.801872 2.818988 4.282245 4.565946 5.377801 2.943748 2.165927 3.980010 6.437242 5.855647 5.672869 4.906554 7.556016 6.535697 6.908084 3.488204 1.091958 6.115537 7.744200 2.489616 3.105662 6.584441 6.531263 5.180210 4.567157 4.925725 8.422095 7.573896 7.369512 3.788675 3.803289 4.310888 0.000000 6.723722 9.546098 2.679494 5.526304 3.975780 4.648214 4.477781 5.611723 3.549843 2.158528 3.823254 6.885656 5.513132 5.544872 4.400481 7.906871 5.941956 6.759014 2.786589 1.093563 5.441984 7.835403 3.067730 3.290773 7.241040 6.248575 4.764460 5.564697 4.387588 8.889734 6.897565 7.010747 2.590471 3.147190 3.783110 1.779697 0.000000 8.487946 9.935599 3.384000 6.294910 4.092931 5.526419 5.775327 6.336238 4.104446 2.145765 5.286555 7.469503 6.911974 6.273880 6.055631 8.401499 7.531157 7.347593 2.810812 1.093344 7.136538 8.331818 2.514196 4.588707 7.802110 7.518790 5.617046 6.066654 6.042605 9.321555 8.492734 7.578663 3.164565 2.628942 3.804888 1.770631 1.775023 0.000000 C17H16Br2O3 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 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2076,-2.0953,-.5265;5.4053,-1.7034,-.6124;-.2197,2.4255,-.4599;-.0886,.8114,2.7115;.3467,3.185,1.5878;.0059,.8074,1.2917;-1.2455,.0877,.7851;1.3285,.176,.8164;.049,2.2883,.8242;-.1433,3.7716,-1.0716;-2.4767,.7501,.8409;2.2756,-.2513,1.7463;-1.2136,-1.2377,.3546;1.6091,.0354,-.5484;-3.6521,.1149,.4556;3.4855,-.8099,1.3321;-2.383,-1.8938,-.0328;2.8104,-.519,-.9783;.1876,3.5294,-2.5302;-1.4687,4.4764,-.8457;-3.5885,-1.2059,.0174;3.739,-.9355,-.0278;.6686,4.3029,-.5728;-2.5316,1.7757,1.1898;2.0735,-.1596,2.8051;-.2784,-1.7816,.3168;.8856,.3538,-1.2876;.3412,1.6191,3.0355;-4.596,.6434,.497;4.2097,-1.1391,2.0666;-2.3417,-2.9232,-.3652;3.0118,-.6237,-2.0369;-.5977,2.9406,-3.0126;.2691,4.4885,-3.0483;1.1388,3.0015,-2.6311;-1.6728,4.5983,.22;-2.285,3.9101,-1.3028;-1.4357,5.4687,-1.3035; 0.2280201 0.0833143 0.0693393 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. One-electron integral symmetry used in STVInt NBasis= 1054 RedAO= T EigKep= 1.66D-06 NBF= 1054 NBsUse= 1047 1.00D-06 EigRej= 9.82D-07 NBFU= 1047 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1149 1148 1148 1149 1149 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.73631584680 -6031.79700695692 -0.060691110115 -6031.79697867526 0.000028281658 -6031.79729196279 -0.000313287535 -6031.79733467087 -0.000042708072 -6031.79733854636 -0.000003875492 -6031.79733896763 -0.000000421269 -6031.79733899600 -0.000000028373 -6031.79733899678 -0.000000000784 -6031.79733899713 -0.000000000344 -6031.79733899721 -0.000000000087 -6031.79733900 11 6.021555815120e+03 -1.947313219084e+04 4.865071874274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546894764 LenY= 7545477474 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. PT13687.100S 2024-08-23T12:16:44.000 -482.83168 -482.83164 -62.48469 -62.48465 -56.30479 -56.30475 -56.30118 -56.30114 -56.30104 -56.30101 -19.18050 -19.13780 -19.13218 -10.31806 -10.26691 -10.23746 -10.23723 -10.23692 -10.19816 -10.19802 -10.19016 -10.19011 -10.18968 -10.18962 -10.18821 -10.18717 -10.18676 -10.18578 -10.16064 -10.16014 -8.69576 -8.69573 -6.52590 -6.52586 -6.51491 -6.51488 -6.51454 -6.51451 -2.63707 -2.63703 -2.63394 -2.63390 -2.63366 -2.63363 -2.62483 -2.62483 -2.62480 -2.62480 -1.12475 -1.05199 -1.02971 -0.88659 -0.88103 -0.82959 -0.80990 -0.80411 -0.76894 -0.76477 -0.76315 -0.73391 -0.69701 -0.69442 -0.64141 -0.62867 -0.62326 -0.60598 -0.58745 -0.56507 -0.55722 -0.53499 -0.52262 -0.49525 -0.48292 -0.47560 -0.47466 -0.46540 -0.46374 -0.45394 -0.44268 -0.43783 -0.43415 -0.42972 -0.41519 -0.40231 -0.39895 -0.39660 -0.39348 -0.38984 -0.37418 -0.36935 -0.36551 -0.36149 -0.35948 -0.35187 -0.34361 -0.32680 -0.32431 -0.31807 -0.30963 -0.29774 -0.29714 -0.29561 -0.27469 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0.88677 0.89696 0.90851 0.91523 0.92305 0.92596 0.92967 0.93273 0.93595 0.94373 0.94966 0.95172 0.96040 0.96631 0.97179 0.98091 0.98340 0.99003 0.99865 1.00152 1.00562 1.01215 1.01553 1.01855 1.02719 1.03302 1.03568 1.03865 1.04921 1.05197 1.06272 1.06744 1.06881 1.07633 1.07960 1.08480 1.09234 1.09564 1.09851 1.10400 1.10704 1.10975 1.11495 1.12310 1.12578 1.12966 1.13449 1.13949 1.14216 1.14895 1.15476 1.15792 1.16119 1.16726 1.17801 1.18157 1.18384 1.18750 1.19086 1.19659 1.20541 1.20886 1.21394 1.21747 1.21938 1.22689 1.23171 1.23559 1.24109 1.24919 1.25084 1.25388 1.25709 1.26261 1.26743 1.27137 1.27549 1.27735 1.28284 1.28349 1.29006 1.29775 1.30131 1.30350 1.31177 1.31591 1.32057 1.32585 1.32886 1.33410 1.34236 1.34466 1.35145 1.35681 1.35766 1.36653 1.37208 1.37552 1.38035 1.38147 1.38653 1.39461 1.39939 1.40346 1.40834 1.41328 1.41477 1.41822 1.42558 1.43037 1.43631 1.44148 1.45290 1.46330 1.46666 1.46854 1.47313 1.47779 1.48122 1.48910 1.49411 1.50207 1.50684 1.51305 1.51913 1.52175 1.52286 1.52510 1.53373 1.54150 1.54399 1.55007 1.56563 1.57445 1.57688 1.58764 1.59498 1.60148 1.60397 1.60977 1.62123 1.62391 1.62899 1.63017 1.63640 1.64010 1.64846 1.65215 1.65524 1.66172 1.66327 1.67128 1.68035 1.68808 1.69348 1.70225 1.70427 1.71007 1.71763 1.72670 1.73158 1.73663 1.74194 1.74312 1.75239 1.75769 1.76074 1.77805 1.78722 1.79089 1.79861 1.80610 1.81305 1.82066 1.84313 1.84514 1.85424 1.86185 1.86987 1.88064 1.88659 1.90668 1.91281 1.92105 1.93320 1.93946 1.95597 1.96055 1.97459 1.98215 1.98964 1.99796 2.00427 2.01018 2.01656 2.01885 2.03058 2.03337 2.04925 2.05081 2.05286 2.06747 2.07465 2.08922 2.09715 2.09894 2.11477 2.12608 2.13966 2.14844 2.15255 2.16322 2.16518 2.17551 2.17948 2.19246 2.19809 2.21781 2.22478 2.22863 2.24218 2.26448 2.26869 2.27999 2.28730 2.30088 2.30741 2.30978 2.33170 2.33689 2.34881 2.35985 2.36912 2.37939 2.39957 2.40929 2.41810 2.42493 2.43263 2.45130 2.45596 2.47032 2.47704 2.50948 2.51466 2.52189 2.55066 2.56477 2.57229 2.58719 2.60303 2.60993 2.62790 2.64963 2.65833 2.67291 2.67650 2.69200 2.70133 2.73623 2.76307 2.76761 2.77502 2.78294 2.78785 2.79661 2.80189 2.80843 2.81619 2.82032 2.83537 2.84053 2.84244 2.85307 2.86136 2.86373 2.87381 2.88118 2.88526 2.89717 2.90271 2.90584 2.91145 2.91442 2.92439 2.93777 2.93930 2.95414 2.95561 2.96225 2.97325 2.98329 2.98943 2.99850 3.01573 3.02380 3.04366 3.05139 3.05915 3.07362 3.07672 3.08613 3.08972 3.09690 3.10232 3.11530 3.13050 3.13921 3.14288 3.15347 3.15906 3.16834 3.17658 3.18442 3.20166 3.21126 3.21658 3.22449 3.22902 3.23572 3.24019 3.24715 3.24926 3.25886 3.26040 3.26428 3.27450 3.27869 3.28472 3.29532 3.29968 3.30833 3.31664 3.32848 3.32984 3.33977 3.35167 3.36494 3.37229 3.37522 3.38596 3.39238 3.40311 3.40849 3.41345 3.41856 3.42493 3.43512 3.43532 3.44532 3.44922 3.45459 3.46127 3.47048 3.48055 3.48360 3.48920 3.49981 3.50079 3.50548 3.51360 3.51748 3.52774 3.53591 3.55288 3.56469 3.56974 3.57217 3.57552 3.58405 3.59364 3.60033 3.62373 3.62859 3.63855 3.64602 3.65792 3.66215 3.66783 3.68099 3.68261 3.69190 3.69810 3.70789 3.72406 3.73763 3.74281 3.75222 3.77614 3.79615 3.80805 3.81131 3.82189 3.82722 3.83838 3.84195 3.84898 3.85856 3.86582 3.88296 3.89720 3.90552 3.92098 3.93070 3.94468 3.94784 3.95362 3.95995 3.98660 3.99535 4.01984 4.02906 4.03812 4.04837 4.05951 4.08555 4.11428 4.11924 4.13102 4.13695 4.15165 4.17900 4.19335 4.20141 4.21149 4.22040 4.23434 4.24916 4.25981 4.26527 4.27774 4.29078 4.30035 4.30539 4.30986 4.32054 4.33106 4.33529 4.34217 4.34770 4.35177 4.35764 4.36145 4.36525 4.37667 4.38799 4.40430 4.41515 4.42279 4.43113 4.43228 4.44038 4.44737 4.45046 4.47233 4.47431 4.49861 4.50829 4.51848 4.52589 4.54066 4.54910 4.55195 4.56183 4.56810 4.57122 4.57919 4.58263 4.59626 4.60953 4.62642 4.64588 4.66525 4.68400 4.69210 4.71412 4.72387 4.74665 4.75371 4.76519 4.78930 4.79687 4.84365 4.85516 4.87311 4.88925 4.90487 4.93502 4.95163 4.97717 4.98519 5.01642 5.05156 5.07205 5.16281 5.21908 5.22962 5.25264 5.27521 5.29906 5.31961 5.35132 5.40346 5.41912 5.44819 5.45982 5.48089 5.49345 5.50921 5.52882 5.56477 5.58470 5.59639 5.61632 5.64301 5.67307 5.69880 5.72370 5.73719 5.77096 5.78497 5.79221 5.80617 5.81360 5.81860 5.84941 5.85499 5.86418 5.89930 5.94636 5.95886 5.98716 6.00448 6.02833 6.05704 6.10406 6.13618 6.16703 6.19347 6.34792 6.35984 6.52584 6.58058 6.59618 6.60692 6.92309 6.95308 6.96139 7.09214 7.09595 7.11125 7.11812 7.14115 7.15157 7.16593 7.16682 7.19230 7.19795 7.21618 7.21764 7.22792 7.26107 7.26359 7.28390 7.28967 7.29956 7.30301 7.30654 7.31331 7.31691 7.33317 7.39497 7.41033 7.41190 7.41757 7.42500 7.44004 7.45074 7.45533 7.46972 7.47615 7.48736 7.49855 7.51103 7.52792 7.53762 7.57461 7.59759 7.60547 7.60611 7.62832 7.63455 7.64429 7.66003 7.69947 7.71069 7.73728 7.77681 7.78182 7.79476 7.81412 7.82619 7.85783 7.86236 7.86486 7.86816 7.88187 7.89443 7.90431 7.93928 7.95211 7.95612 7.97219 7.97750 7.99796 8.01910 8.05300 8.05921 8.10129 8.12901 8.14685 8.17508 8.18805 8.26669 8.29017 8.29918 8.30765 8.36050 8.37170 8.38570 8.43397 8.43913 8.45920 8.48452 8.51336 8.56694 8.69875 8.70393 8.70616 8.76682 8.76858 8.78200 8.78449 8.88383 8.93977 8.94191 8.96017 9.03375 9.03608 9.37433 9.38607 14.41083 14.46364 14.46892 14.48498 14.51125 14.56312 14.57584 14.64128 14.68869 14.78286 14.87652 14.96335 15.09508 15.15949 15.24688 24.00224 24.01321 24.23960 24.42922 24.45381 24.55892 24.95424 24.95794 24.96146 24.96527 25.12750 25.36550 25.37195 25.40257 25.40581 25.78900 25.79297 48.19685 48.20230 50.27586 50.33194 50.52832 289.80628 289.80677 290.00341 290.01025 290.36355 290.365811021 .04947 1021.05622 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 36 37 38 Br Br O O O C C C C C 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 -0.155755 -0.154941 -0.301069 -0.833764 -0.797550 0.426192 0.869854 0.802196 0.664710 0.231177 -0.295002 -0.308873 -0.333499 -0.185710 -0.320881 -0.398542 -0.412627 -0.329196 -0.475979 -0.511541 0.036219 -0.027577 0.158934 0.167213 0.166066 0.180791 0.184946 0.300869 0.157438 0.157947 0.155945 0.158075 0.173332 0.167333 0.161909 0.172701 0.179794 0.168870 -0.00000 -0.0183 3.1831 -2.8206 4.2531 -171.8398 -146.9215 -154.1907 -6.7711 3.1491 -9.7655 -14.1891 10.7292 3.4599 -6.7711 3.1491 -9.7655 -17.5233 -45.7048 -39.3945 -18.8348 18.6418 12.8709 31.1133 -21.0118 -55.5728 -9.4540 -10017.6734 -3830.1403 -1397.9385 -55.5065 22.4496 18.2368 -119.0567 39.5460 67.8485 -2316.2756 -1804.0986 -895.0613 28.5108 -7.5582 -3.1046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO ALCAMI 2024-08-23T00:00:00.000 0 Single Point Bromopropylate CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.797339 RMSD=8.278e-09 Dipole=-0.0500876,1.1493832,1.2150319 Quadrupole=-10.8962391,6.8972688,3.9989703,4.1798129,2.2435415,7.7881438 PG=C01 [X(C17H16Br2O3)] 0 5.2466234717 -1.8626636147 0.4117765902 0 -5.3726142147 -1.7559126926 0.2923729503 0 0.1369983324 2.5151961285 0.62904804 0 0.1149679444 1.1841321874 -2.6737298071 0 -0.408921888 3.4373421617 -1.356554359 0 -0.0080347514 1.0525384523 -1.2622451868 0 1.2524654567 0.3237130939 -0.7925904342 0 -1.3218349382 0.3474883037 -0.8739884065 0 -0.1017636874 2.4848487637 -0.6679371785 0 0.0108341217 3.7996293659 1.3544016865 0 2.4656619348 1.0202559638 -0.7623115709 0 -2.2376665743 -0.0206037323 -1.8588705602 0 1.2488606505 -1.0348836362 -0.4806390756 0 -1.6258341011 0.0798870613 0.4665510558 0 3.6502292124 0.3842837748 -0.4077428143 0 -3.4396642404 -0.644764296 -1.5225925913 0 2.42802806 -1.6918846403 -0.1259458173 0 -2.8196622382 -0.5412598252 0.8190187227 0 -0.3425517359 3.4212798837 2.7783467302 0 1.3203423732 4.5558530517 1.2210570248 0 3.6146889494 -0.9711637671 -0.0885397075 0 -3.7169242193 -0.8964068507 -0.1850002522 0 -0.8053941738 4.3516298099 0.885849284 0 2.4989475842 2.0737028084 -1.0187355826 0 -2.0168696262 0.1693516243 -2.9007833383 0 0.3285769035 -1.6040912798 -0.5117271479 0 -0.9266099441 0.3505504419 1.2468875593 0 -0.3305538145 2.0058229206 -2.9353614508 0 4.5796636633 0.9387835953 -0.3814539395 0 -4.1394143437 -0.9266738896 -2.2992720937 0 2.4087921859 -2.7473958998 0.1140013682 0 -3.0394378029 -0.7441610704 1.8596158827 0 0.4488922346 2.812893175 3.2249193491 0 -0.4612506888 4.3284836876 3.3764355176 0 -1.2804922043 2.8620319931 2.8111461666 0 1.5424251109 4.7765391974 0.1749453455 0 2.1426846339 3.9728433381 1.6450073743 0 1.2504253932 5.5027508874 1.7631794354