Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Bromopropylate CONF3 water EM64L-G16RevC.01 22-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=Water) 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:5.278,-1.9745,.1217;-5.2095,-1.4817,.7553;.3596,2.5833,.4557;.127,1.0623,-2.7193;-.4781,3.3547,-1.4741;.0666,1.0242,-1.3183;1.325,.2986,-.874;-1.2194,.3675,-.8089;-.0262,2.4676,-.7903;.0975,3.8184,1.1802;1.3101,-1.0635,-.6025;-1.4002,.1059,.5485;2.5476,.9656,-.8642;-2.2495,.0618,-1.6883;2.4794,-1.7492,-.3036;-2.58,-.4454,1.0182;3.7236,.2996,-.562;-3.4402,-.4887,-1.2323;-1.2972,3.7488,1.7655;1.1769,3.9341,2.2306;3.6792,-1.0586,-.2827;-3.5966,-.7374,.1202;.175,4.6549,.4843;.3831,-1.6203,-.6241;-.6152,.3144,1.2626;2.6089,2.0213,-1.0981;-2.1451,.2418,-2.749;-.463,1.7591,-3.0403;2.4355,-2.8099,-.0967;-2.6913,-.6417,2.0759;4.6577,.8446,-.5515;-4.2258,-.7149,-1.9405;-1.3824,2.9345,2.4865;-1.5181,4.6816,2.2844;-2.0578,3.6127,.9961;2.1698,3.9686,1.7822;1.1403,3.1054,2.939;1.0341,4.8587,2.7894; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460960/Gau-1391410.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460960/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF3 water 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 1.8864 1.8865 1.3095 1.4556 1.4028 0.9678 1.2078 1.5191 1.5312 1.5397 1.389 1.3928 1.3941 1.3885 1.5141 1.5106 1.0909 1.388 1.0817 1.3844 1.0815 1.3849 1.083 1.3887 1.081 1.3846 1.0816 1.3875 1.0815 1.3873 1.0816 1.384 1.0816 1.091 1.09 1.0904 1.0901 1.0908 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 119.7051 108.935 105.6251 112.3406 108.6447 113.1756 113.4158 103.7297 121.1136 120.0343 118.5327 120.8875 120.4478 118.6291 125.7352 113.0434 121.1238 108.6187 106.4064 108.6832 113.1341 110.3198 109.5163 121.1679 120.6715 118.1598 121.0377 120.8338 118.1219 121.106 120.993 117.9002 121.0191 120.8775 118.1028 119.1322 119.4424 121.4248 119.2496 119.4609 121.2893 119.1841 119.5468 121.2687 119.2777 119.38 121.3423 111.2048 109.3512 112.0512 107.9579 108.5834 107.5421 111.5474 111.6789 109.1455 108.7665 107.6596 107.8955 119.7045 119.4313 120.8634 119.4426 119.7713 120.786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8.0314 -168.3885 85.4115 -152.4901 -34.6379 -160.4736 75.6951 -38.4768 -95.7829 77.6318 27.5206 -159.0647 145.3435 -41.2418 173.0434 -9.1564 53.5258 -128.6739 -69.8133 107.9869 -158.2855 25.109 -41.1633 142.2312 82.0182 -94.5873 174.6408 -5.0265 1.1297 -178.5377 -175.0145 4.6566 -1.4313 178.2398 177.7544 -3.203 -0.085 178.9576 -177.6124 2.6684 0.2368 -179.4823 62.6588 -178.213 -59.0742 -55.2488 63.8794 -176.9818 -178.3147 -59.1865 59.9523 60.0361 -61.9139 178.8743 179.2268 57.2768 -61.935 -57.2638 -179.2138 61.5744 -0.2695 -179.9932 179.406 -0.3178 -0.1579 179.7403 -179.2257 0.6725 0.8647 -179.3518 -178.8163 0.9672 -0.1426 179.896 179.5841 -0.3773 -179.9996 -0.3238 -0.2816 179.3943 -179.7319 0.2557 0.3718 -179.6406 179.7066 0.0299 -0.073 -179.7498 179.8799 -0.1076 -0.1594 179.853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2581.6998960479 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= 1.18D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 8.87D-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) 0.00080 0.00309 0.00378 0.00599 0.00715 0.00814 0.00992 0.01628 0.01727 0.02164 0.02229 0.02231 0.02242 0.02255 0.02258 0.02261 0.02265 0.02270 0.02271 0.02273 0.02276 0.02279 0.02286 0.02296 0.02367 0.02899 0.03843 0.05187 0.05405 0.05639 0.05728 0.05868 0.05918 0.07138 0.07815 0.08758 0.10448 0.14378 0.15483 0.15863 0.15985 0.15999 0.16000 0.16001 0.16005 0.16011 0.16014 0.16024 0.16044 0.16077 0.16139 0.16662 0.16771 0.18252 0.18785 0.19018 0.19099 0.20635 0.22007 0.22045 0.22895 0.23089 0.23904 0.24390 0.24858 0.24991 0.25119 0.25390 0.26258 0.27817 0.29344 0.29650 0.30794 0.31446 0.31795 0.33132 0.34433 0.34711 0.34734 0.34762 0.34800 0.34808 0.34938 0.35119 0.35696 0.35802 0.35806 0.35822 0.35883 0.36026 0.36247 0.36582 0.43313 0.43375 0.43671 0.43929 0.46495 0.47261 0.47411 0.47860 0.47936 0.48040 0.48263 0.48795 0.50990 0.53888 0.62725 0.97252 -7.47458863e-10 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 3.63828 3.63848 2.49197 2.80132 2.69218 1.83333 2.29956 2.88807 2.91200 2.93462 2.63448 2.64421 2.64617 2.63507 2.86873 2.86161 2.06058 2.63737 2.04516 2.62874 2.04448 2.62805 2.04886 2.63707 2.04402 2.62482 2.04529 2.63117 2.04535 2.63236 2.04526 2.62499 2.04550 2.06541 2.06523 2.06301 2.06391 2.06599 2.06470 2.07866 1.88424 1.84915 1.94998 1.87892 1.98891 1.96267 1.83343 2.12841 2.07675 2.07575 2.10695 2.10020 2.07587 2.19544 1.96794 2.11868 1.88970 1.83723 1.86698 1.99072 1.93763 1.93411 2.10961 2.10407 2.06950 2.11076 2.09761 2.07480 2.11259 2.09929 2.07130 2.10951 2.09762 2.07604 2.07556 2.09450 2.11313 2.07523 2.09549 2.11246 2.07289 2.09823 2.11206 2.07662 2.09449 2.11208 1.92639 1.90689 1.94003 1.89567 1.90186 1.89216 1.93440 1.93087 1.90734 1.90214 1.89436 1.89392 2.08321 2.08018 2.11980 2.08152 2.08330 2.11837 0.10299 -2.98792 1.41332 -2.73438 -0.67607 -2.73533 1.37245 -0.63191 -1.79078 1.27771 0.36027 -2.85442 2.44432 -0.77038 3.13334 -0.02764 1.03814 -2.12285 -1.11768 2.00452 -2.77470 0.41506 -0.74438 2.44538 1.42811 -1.66531 3.08357 -0.05714 0.01503 -3.12568 -3.08879 0.05549 -0.01807 3.12622 3.12393 -0.02335 0.00147 3.13737 -3.12432 0.02196 -0.00178 -3.13868 1.06406 -3.13578 -1.04835 -0.97470 1.10865 -3.08711 3.10851 -1.09132 0.99610 1.03720 -1.07481 3.12414 3.10611 0.99410 -1.09013 -0.97525 -3.08727 1.11169 -0.00105 3.14040 3.13967 -0.00206 -0.00164 3.13900 -3.13762 0.00302 0.00697 -3.13156 -3.13728 0.00738 0.00228 -3.13941 3.13923 -0.00246 3.13082 -0.01046 -0.01063 3.13128 -3.13924 0.00216 0.00332 -3.13847 -3.13375 0.00753 0.00475 -3.13715 3.13892 -0.00247 -0.00258 3.13922 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00002 0.00000 0.00001 -0.00002 -0.00009 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00012 0.00013 -0.00021 0.00007 -0.00008 -0.00020 0.00001 0.00042 0.00026 -0.00022 -0.00001 -0.00001 0.00004 -0.00001 -0.00005 0.00004 0.00001 0.00009 -0.00007 -0.00018 0.00001 0.00008 0.00004 -0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00008 0.00007 -0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00001 0.00005 -0.00002 -0.00002 0.00004 -0.00006 0.00013 -0.00007 0.00002 -0.00005 0.00006 0.00002 0.00003 -0.00000 -0.00005 -0.00006 0.00002 0.00003 -0.00005 0.00005 -0.00000 -0.00005 -0.00043 -0.00051 -0.00038 -0.00036 -0.00042 -0.00475 -0.00441 -0.00490 -0.00341 -0.00306 -0.00359 -0.00324 -0.00319 -0.00284 0.00358 0.00452 0.00395 0.00488 0.00377 0.00471 0.00263 0.00256 0.00233 0.00226 0.00236 0.00230 0.00011 0.00018 -0.00023 -0.00017 -0.00008 -0.00007 0.00027 0.00028 0.00081 0.00060 -0.00012 -0.00032 -0.00084 -0.00088 0.00008 0.00004 0.00014 0.00004 0.00001 0.00016 0.00005 0.00003 0.00003 -0.00008 -0.00010 0.00030 0.00025 0.00029 0.00037 0.00033 0.00037 0.00052 0.00048 0.00052 -0.00000 -0.00001 -0.00006 -0.00007 0.00010 0.00005 0.00030 0.00025 -0.00007 -0.00005 -0.00009 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00027 0.00021 0.00028 0.00021 -0.00006 -0.00004 -0.00001 0.00000 -0.00024 -0.00017 -0.00026 -0.00019 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00002 -0.00018 -0.00019 -0.00018 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00005 -0.00001 -0.00006 0.00000 -0.00005 0.00001 -0.00004 0.00006 0.00008 0.00005 0.00007 0.00006 0.00007 0.00003 0.00003 0.00005 0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00004 -0.00003 0.00000 0.00002 0.00004 0.00005 -0.00000 0.00000 -0.00017 -0.00017 -0.00016 -0.00016 -0.00017 -0.00016 -0.00018 -0.00018 -0.00017 -0.00011 -0.00011 -0.00011 -0.00012 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00005 0.00001 0.00000 0.00000 -0.00000 0.00003 0.00003 0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00000 3.63826 3.63846 2.49194 2.80133 2.69217 1.83333 2.29957 2.88806 2.91200 2.93465 2.63448 2.64421 2.64617 2.63507 2.86873 2.86160 2.06058 2.63737 2.04516 2.62873 2.04448 2.62805 2.04886 2.63706 2.04402 2.62482 2.04529 2.63117 2.04535 2.63235 2.04526 2.62499 2.04550 2.06540 2.06523 2.06301 2.06391 2.06599 2.06469 2.07866 1.88425 1.84913 1.94999 1.87894 1.98892 1.96267 1.83341 2.12841 2.07675 2.07575 2.10695 2.10021 2.07587 2.19542 1.96795 2.11868 1.88969 1.83723 1.86698 1.99073 1.93764 1.93411 2.10961 2.10407 2.06951 2.11076 2.09760 2.07481 2.11259 2.09929 2.07130 2.10951 2.09763 2.07603 2.07556 2.09450 2.11312 2.07524 2.09549 2.11245 2.07289 2.09823 2.11206 2.07662 2.09449 2.11208 1.92637 1.90690 1.94003 1.89566 1.90187 1.89217 1.93439 1.93087 1.90734 1.90214 1.89436 1.89393 2.08321 2.08018 2.11980 2.08152 2.08330 2.11836 0.10300 -2.98789 1.41333 -2.73436 -0.67606 -2.73551 1.37225 -0.63209 -1.79081 1.27767 0.36025 -2.85446 2.44428 -0.77043 3.13333 -0.02770 1.03814 -2.12289 -1.11767 2.00448 -2.77463 0.41514 -0.74432 2.44545 1.42817 -1.66525 3.08360 -0.05711 0.01508 -3.12563 -3.08883 0.05545 -0.01811 3.12617 3.12389 -0.02337 0.00147 3.13739 -3.12428 0.02201 -0.00178 -3.13868 1.06389 -3.13595 -1.04851 -0.97487 1.10848 -3.08727 3.10833 -1.09151 0.99593 1.03709 -1.07492 3.12403 3.10599 0.99398 -1.09025 -0.97536 -3.08737 1.11158 -0.00106 3.14040 3.13967 -0.00205 -0.00165 3.13900 -3.13764 0.00300 0.00698 -3.13155 -3.13726 0.00739 0.00228 -3.13941 3.13922 -0.00246 3.13079 -0.01049 -0.01067 3.13123 -3.13923 0.00216 0.00333 -3.13847 -3.13372 0.00756 0.00478 -3.13712 3.13892 -0.00247 -0.00258 3.13922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000487 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.999512e-10 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 1.9253 1.9254 1.3187 1.4824 1.4246 0.9702 1.2169 1.5283 1.541 1.5529 1.3941 1.3993 1.4003 1.3944 1.5181 1.5143 1.0904 1.3956 1.0823 1.3911 1.0819 1.3907 1.0842 1.3955 1.0816 1.389 1.0823 1.3924 1.0824 1.393 1.0823 1.3891 1.0824 1.093 1.0929 1.0917 1.0922 1.0933 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 119.0987 107.9591 105.9484 111.7255 107.6539 113.9559 112.4529 105.0479 121.9489 118.9893 118.9319 120.7195 120.3327 118.9386 125.7893 112.7547 121.3914 108.2716 105.2656 106.9703 114.0601 111.0183 110.8163 120.8717 120.5544 118.5739 120.9378 120.184 118.8775 121.0426 120.2802 118.677 120.8661 120.185 118.9483 118.9208 120.0058 121.0733 118.9022 120.0628 121.0349 118.768 120.2197 121.0121 118.9817 120.0052 121.0131 110.3738 109.2569 111.1554 108.6137 108.9688 108.4128 110.833 110.6305 109.2827 108.9846 108.5386 108.5138 119.3589 119.1853 121.4558 119.2624 119.3642 121.3734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5.9007 -171.1949 80.9771 -156.6685 -38.7362 -156.7227 78.6354 -36.2059 -102.6044 73.2074 20.6418 -163.5465 140.049 -44.1393 179.5274 -1.5838 59.4808 -121.6303 -64.0382 114.8506 -158.9784 23.7814 -42.6496 140.1102 81.8249 -95.4154 176.6753 -3.2739 0.8613 -179.088 -176.9748 3.1796 -1.0352 179.1192 178.9881 -1.3377 0.084 179.7582 -179.0106 1.2585 -0.1022 -179.833 60.966 -179.6667 -60.0661 -55.8464 63.5209 -176.8785 178.1045 -62.5283 57.0724 59.4274 -61.5821 179.0003 177.9671 56.9576 -62.46 -55.8779 -176.8874 63.695 -0.0603 179.9315 179.8899 -0.1182 -0.094 179.8513 -179.7725 0.1729 0.3993 -179.4252 -179.7526 0.4228 0.1304 -179.8749 179.8645 -0.1408 179.3827 -0.5992 -0.609 179.4091 -179.8649 0.1237 0.1903 -179.8211 -179.5507 0.4313 0.2724 -179.7456 179.847 -0.1416 -0.1476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0461528185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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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2.395643 6.170317 1.388993 6.514873 1.392985 7.188767 7.250594 6.024503 0.000000 9.023284 1.925400 5.247768 5.027622 5.485226 4.324810 5.150097 2.783973 4.948990 6.124166 4.966939 2.397074 6.497257 2.399037 6.185118 1.392357 7.476937 1.389087 5.532612 7.066894 7.323409 0.000000 8.210638 8.445227 2.080885 4.814719 2.469208 4.069002 4.660640 4.786481 2.550254 1.090413 5.853001 4.854584 4.504070 5.835240 6.727674 5.935169 5.578765 6.769142 2.163547 2.157703 6.590581 6.795543 0.000000 5.009834 5.747651 4.267330 3.542943 5.151821 2.777774 2.156109 2.569794 4.103650 5.694652 1.082255 2.762986 3.394307 3.279601 2.136337 3.578860 3.873181 3.995198 6.135639 6.150432 3.372628 4.106276 6.315726 0.000000 6.630487 5.010225 2.489168 4.141895 3.992353 2.759181 2.999231 2.157472 2.942302 3.486704 3.125601 1.081892 4.012210 3.391928 4.184050 2.135225 4.884192 3.869872 3.490241 4.010824 4.935230 3.373843 4.383422 2.932412 0.000000 5.008948 8.851078 2.878115 3.022730 3.325268 2.717033 2.159480 4.195978 2.685519 3.910566 3.393551 4.818408 1.084211 5.245668 3.871456 6.207031 2.134641 6.549950 5.207470 4.264320 3.373765 6.939004 3.855991 4.299819 4.458080 0.000000 8.216265 5.013539 4.790320 2.386491 3.936740 2.745165 3.884717 2.151989 3.753470 5.948713 4.219746 3.392639 5.032994 1.081648 5.538168 3.871888 6.183559 2.139740 5.966004 7.146123 6.377932 3.375131 6.158460 3.765857 4.294274 5.250859 0.000000 7.617072 6.969535 3.674826 0.970159 2.204132 1.955284 3.177755 2.764697 2.377904 4.723600 4.216102 4.063909 3.743622 2.888564 5.418173 5.101520 5.053977 4.221040 5.202134 5.941799 5.747630 5.146075 4.583337 4.369376 4.505828 3.509929 2.395525 0.000000 2.987513 7.831387 5.728347 5.342725 6.972691 4.705991 3.404062 4.936848 5.854347 7.068605 2.151745 4.945080 3.869633 5.712987 1.082318 5.719427 3.409905 6.401121 7.799762 7.056436 2.156979 6.391195 7.691282 2.454561 4.715165 4.953749 6.070996 6.280630 0.000000 8.494474 2.987792 4.735814 5.853681 5.790272 4.704840 5.163663 3.407284 5.005258 5.394904 4.902614 2.148267 6.354730 3.872643 5.904022 1.082355 7.162082 3.407989 4.745345 5.957702 6.946734 2.159647 6.310986 4.214771 2.455784 6.850289 4.954239 6.087174 6.072544 0.000000 2.986033 10.329585 4.779072 5.017104 5.754606 4.672153 3.407916 5.950052 4.962484 5.722384 3.873365 6.327998 2.149557 7.032764 3.408884 7.645123 1.082304 8.245338 7.086970 5.480715 2.159933 8.496166 5.835331 4.955485 5.787062 2.455791 7.093953 5.719533 4.307251 8.126386 0.000000 9.787604 2.986717 6.265003 4.774451 5.754461 4.698460 5.726831 3.404282 5.524810 7.240783 5.666242 3.870465 7.048026 2.151688 6.933531 3.408420 8.108832 1.082433 6.783328 8.402691 8.040606 2.156532 7.657033 4.833641 4.952301 7.394959 2.460335 4.740491 7.179707 4.306394 9.108541 0.000000 8.721089 6.277302 2.686389 5.700772 3.968735 4.489042 5.121230 4.210061 3.513654 2.157399 5.755813 3.438541 5.635502 5.230186 6.732224 3.945459 6.624010 5.587682 1.092965 2.775061 7.100486 5.018946 3.068071 5.776031 2.915091 5.554556 6.016874 5.620622 7.401663 3.893788 7.224633 6.553945 0.000000 9.769479 7.689822 3.382513 6.400671 4.069690 5.414879 6.160951 5.436591 4.068435 2.143179 7.051059 4.972904 6.398958 6.363392 8.013392 5.550680 7.436025 6.834303 1.092871 2.816667 8.165910 6.457156 2.506524 7.212308 4.520626 6.022464 6.968123 6.116721 8.800510 5.587315 7.848134 7.709540 1.775235 0.000000 9.325219 6.414103 2.690176 4.972877 2.792270 4.096688 5.149753 3.956760 2.881934 2.166228 6.055820 3.738126 5.651515 4.714516 7.212036 4.343992 6.868305 5.215099 1.091699 3.486824 7.546874 5.037119 2.500100 6.085855 3.616644 5.338794 5.272711 4.612112 7.998817 4.663007 7.442137 6.043318 1.778224 1.771969 0.000000 6.680178 9.282520 2.619181 5.767263 4.313461 4.755875 4.540619 5.573780 3.724492 2.159240 5.446724 5.325203 4.021999 6.897368 5.852327 6.477236 4.540029 7.832823 3.485713 1.092172 5.434546 7.634444 2.481671 6.125804 4.451449 3.660385 7.356182 5.938018 6.745270 6.625517 4.611045 8.850514 3.770617 3.810593 4.308875 0.000000 7.109690 8.126922 2.634871 6.117233 4.706696 4.846267 4.746927 5.172389 3.948673 2.157538 5.359703 4.500712 4.712600 6.502226 5.871759 5.401309 5.278379 7.168359 2.786406 1.093274 5.816997 6.680418 3.065732 5.780044 3.520292 4.662095 7.189522 6.308432 6.593254 5.312903 5.629263 8.225468 2.569838 3.165893 3.775555 1.779035 0.000000 8.328928 9.298208 3.345151 6.798638 4.822231 5.733259 5.855411 6.238087 4.469487 2.139995 6.730718 5.779414 5.592684 7.479314 7.292797 6.690263 6.243960 8.215818 2.807699 1.092590 7.055519 7.853007 2.508022 7.222115 4.941494 5.201741 8.039662 6.785528 8.119522 6.674908 6.378660 9.215268 3.136989 2.639316 3.808992 1.773525 1.774144 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:-5.3552,-1.8418,-.5745;5.2528,-1.8831,-.6431;-.245,2.4692,-.357;-.1387,.7648,2.7595;.5162,3.1252,1.6646;-.0374,.7911,1.3387;-1.316,.1384,.8145;1.2571,.1154,.8465;.0921,2.276,.9032;.0113,3.7909,-.9773;-1.3335,-1.1713,.3369;1.5425,.0273,-.5215;-2.5208,.8454,.8958;2.1753,-.3982,1.7617;-2.5266,-1.7684,-.0725;2.7195,-.563,-.97;-3.7194,.269,.4893;3.3607,-.9939,1.329;1.4698,3.846,-1.3946;-.9649,3.8859,-2.1311;-3.7047,-1.0366,.0037;3.6185,-1.0674,-.034;-.2079,4.5453,-.2211;-.4192,-1.7472,.2768;.8425,.4157,-1.2493;-2.5345,1.8601,1.2773;1.974,-.3433,2.8231;.431,1.466,3.113;-2.5238,-2.7857,-.442;2.9246,-.6258,-2.0309;-4.6422,.8312,.5494;4.0627,-1.3899,2.0515;1.6857,3.0644,-2.1274;1.6782,4.8177,-1.8493;2.1306,3.7188,-.535;-1.9947,3.8051,-1.7762;-.777,3.0939,-2.8609;-.8435,4.8514,-2.6279; 0.2345784 0.0831252 0.0699442 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= 640 640 640 640 640 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= 1.22D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.71D-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= 638 637 638 638 638 MxSgAt= 38 MxSgA2= 38. 1 3.24224747e-01 1.09976027e+00 -1.16073032e+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 0.011873166 -0.006961663 0.003214035 -0.012182458 -0.005624617 0.004576147 0.004688771 -0.006994692 0.006143225 0.000770423 -0.000277050 -0.015852674 -0.005918460 0.011787765 -0.009065989 0.001078777 -0.003149865 0.011709564 0.000987848 -0.000123199 -0.000721887 -0.000924326 -0.000255229 -0.000501362 0.002418165 -0.005349984 -0.000501463 -0.000997905 0.009533512 0.005076223 -0.004353643 -0.003161028 0.000168537 0.003235287 0.000662881 0.004125627 0.000544193 0.005176381 -0.000962351 -0.000289005 0.000979015 -0.004939199 -0.001153163 -0.004943218 0.000656580 0.000508482 -0.000570447 0.005007527 0.004015015 0.003461359 -0.000404956 -0.003149417 -0.001056906 -0.004120202 -0.004535077 0.000385109 0.001161888 0.003206741 0.000914308 0.002419780 -0.005587924 0.003307676 -0.001124489 0.005614534 0.002847028 -0.001955030 -0.000030279 -0.001620612 -0.002015550 -0.000618732 0.000147092 -0.000002882 0.001042153 0.001412799 -0.000713766 -0.001608796 0.001011080 0.000101257 0.001095737 0.000648996 -0.000596391 -0.000889202 0.001695695 -0.000562085 0.000994131 -0.000734340 0.000280570 -0.000882919 -0.000493545 0.000639609 0.001142261 -0.000394549 0.000079783 -0.001043861 -0.000593707 0.000228810 0.000942049 -0.001795332 0.000346711 0.000285647 0.001994689 0.001003391 0.000324876 -0.000781226 -0.002223284 0.001066902 -0.000735725 -0.001805771 -0.000861260 -0.002213091 0.000132963 -0.000808730 0.001864640 0.000997099 0.015852674 0.003886737 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6031.72136489679 -6031.72147073388 -0.000105837098 -6031.72147104828 -0.000000314398 -6031.72147200847 -0.000000960188 -6031.72147204866 -0.000000040187 -6031.72147206836 -0.000000019701 -6031.72147206902 -0.000000000662 -6031.72147206920 -0.000000000182 -6031.72147206915 0.000000000049 -6031.72147206916 -0.000000000005 -6031.72147207 10 6.021778814319e+03 -1.948572941915e+04 4.871147746329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323742588 LenY= 11323308966 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) PT53890.500S 2024-08-22T05:04:19.000 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 -0.131572 -0.128623 0.155096 -0.226966 -0.335169 0.370086 0.405241 0.429036 -0.301392 -0.002094 -0.479033 -0.155166 -0.235859 -0.230753 -0.272882 -0.607249 -0.477912 -0.582438 -0.454321 -0.551959 0.398423 0.511152 0.189716 0.187745 0.174518 0.177853 0.158990 0.291700 0.175908 0.177145 0.176964 0.177757 0.167782 0.172199 0.168718 0.165077 0.169013 0.173268 -0.00000 -482.83444 -482.83409 -62.48729 -62.48693 -56.30758 -56.30722 -56.30382 -56.30367 -56.30345 -56.30332 -19.18144 -19.14177 -19.13432 -10.32272 -10.27032 -10.23939 -10.23847 -10.23715 -10.19999 -10.19988 -10.19161 -10.19123 -10.19114 -10.19097 -10.18948 -10.18873 -10.18782 -10.18745 -10.15933 -10.15913 -8.69695 -8.69658 -6.52816 -6.52778 -6.51558 -6.51524 -6.51522 -6.51489 -2.63912 -2.63875 -2.63555 -2.63531 -2.63517 -2.63494 -2.62531 -2.62530 -2.62495 -2.62495 -1.12841 -1.05587 -1.03442 -0.88903 -0.88337 -0.83214 -0.81224 -0.80466 -0.77120 -0.76643 -0.76464 -0.73586 -0.69776 -0.69450 -0.64285 -0.63034 -0.62476 -0.60783 -0.58908 -0.56430 -0.56055 -0.53516 -0.52554 -0.49728 -0.48631 -0.47824 -0.47515 -0.46667 -0.46419 -0.45528 -0.44136 -0.43844 -0.43703 -0.42915 -0.41984 -0.40476 -0.39847 -0.39471 -0.39267 -0.38704 -0.37721 -0.37053 -0.36490 -0.36322 -0.36000 -0.35518 -0.34245 -0.32632 -0.32525 -0.31936 -0.31211 -0.29867 -0.29767 -0.29654 -0.27501 -0.26959 -0.25553 -0.24848 -0.04240 -0.03701 -0.03404 -0.02118 -0.01999 -0.01920 -0.00339 -0.00099 0.00562 0.01473 0.01920 0.02781 0.03207 0.03460 0.03590 0.04356 0.04447 0.04835 0.05279 0.05365 0.05571 0.05891 0.06521 0.07023 0.07410 0.07837 0.08094 0.08343 0.08464 0.08700 0.09190 0.09488 0.10148 0.10336 0.10705 0.11011 0.11113 0.11508 0.11983 0.12185 0.12448 0.12669 0.13178 0.13360 0.13996 0.14155 0.14458 0.14654 0.14989 0.15344 0.15742 0.15933 0.16108 0.16566 0.16727 0.17003 0.17303 0.17794 0.18173 0.18347 0.18714 0.19362 0.19367 0.20052 0.20160 0.20389 0.20659 0.20855 0.21165 0.21555 0.21707 0.21892 0.22504 0.22902 0.23216 0.23320 0.23467 0.23831 0.24076 0.24355 0.24504 0.24681 0.24826 0.25448 0.25520 0.25545 0.25683 0.26362 0.26628 0.26716 0.27170 0.27607 0.27941 0.28368 0.28920 0.29135 0.29488 0.30155 0.30410 0.30719 0.31222 0.31328 0.31829 0.32190 0.32817 0.33304 0.34291 0.34536 0.34888 0.35173 0.35843 0.36226 0.36807 0.37494 0.38019 0.38713 0.39521 0.39718 0.40723 0.41366 0.41628 0.42343 0.42628 0.42821 0.43153 0.43979 0.44136 0.44806 0.45678 0.46235 0.47531 0.48851 0.49092 0.49746 0.50199 0.50863 0.51026 0.51587 0.51983 0.53026 0.53801 0.54242 0.54757 0.55264 0.55896 0.56434 0.56919 0.57204 0.58176 0.58959 0.59482 0.59662 0.59789 0.60258 0.60727 0.61467 0.62094 0.62569 0.63037 0.63397 0.63960 0.64443 0.65098 0.65236 0.65672 0.66185 0.66744 0.67330 0.67536 0.68183 0.69244 0.69516 0.69907 0.70489 0.70973 0.71134 0.71519 0.71996 0.72386 0.72967 0.73400 0.73711 0.74320 0.74362 0.74985 0.75526 0.75733 0.76218 0.76271 0.76971 0.77439 0.78400 0.78615 0.79978 0.80121 0.80849 0.81458 0.82424 0.83631 0.84378 0.85360 0.85759 0.86074 0.87230 0.88150 0.88365 0.89070 0.89210 0.90137 0.90796 0.92316 0.93025 0.94644 0.94860 0.96490 0.96679 0.98231 0.98479 0.99631 1.00446 1.00868 1.01757 1.04177 1.04621 1.05690 1.06183 1.06551 1.07987 1.08341 1.08828 1.10122 1.11153 1.11754 1.13098 1.13696 1.14334 1.14709 1.17793 1.18454 1.18925 1.21551 1.22046 1.23182 1.24424 1.24782 1.26592 1.27432 1.27854 1.30167 1.30552 1.31509 1.32353 1.34609 1.35134 1.36499 1.40374 1.43401 1.44756 1.45371 1.46362 1.46904 1.47215 1.48681 1.49857 1.50381 1.51202 1.51490 1.51907 1.53679 1.53990 1.54327 1.54874 1.55966 1.56472 1.57428 1.57661 1.58612 1.59674 1.60479 1.61250 1.61488 1.61843 1.62501 1.62923 1.64112 1.64542 1.66575 1.66804 1.68281 1.69008 1.69440 1.69983 1.70360 1.72425 1.76090 1.76723 1.77509 1.77875 1.78437 1.79522 1.79807 1.81261 1.81970 1.83053 1.83596 1.85243 1.86370 1.88490 1.88848 1.89591 1.91202 1.91884 1.92511 1.93521 1.93627 1.94868 1.95118 1.96070 1.97337 1.97950 1.98452 1.98718 1.99028 1.99391 2.00029 2.00477 2.01150 2.02640 2.03752 2.05383 2.06646 2.07810 2.08367 2.08968 2.10250 2.11226 2.11582 2.11877 2.13874 2.14788 2.15998 2.16722 2.18238 2.20075 2.20739 2.25114 2.27112 2.28124 2.28432 2.29856 2.31996 2.33491 2.33675 2.34923 2.37448 2.37797 2.38403 2.39160 2.42128 2.43183 2.43659 2.44408 2.45390 2.49326 2.51298 2.53069 2.53496 2.54395 2.57665 2.60045 2.61060 2.62314 2.63233 2.65614 2.65900 2.67868 2.68528 2.68874 2.69796 2.71676 2.72082 2.72296 2.72662 2.73656 2.73961 2.74285 2.75107 2.75401 2.76549 2.77777 2.78738 2.78839 2.81782 2.82318 2.82904 2.82974 2.84446 2.85499 2.87012 2.87643 2.88433 2.90340 2.92105 2.92643 2.93746 2.94303 2.94638 2.95678 2.96578 2.97392 2.99353 3.01970 3.02787 3.04947 3.07749 3.09861 3.10740 3.11329 3.13438 3.15864 3.19170 3.19928 3.20894 3.21394 3.23930 3.24776 3.27927 3.33684 3.36282 3.37605 3.39890 3.42203 3.43240 3.45846 3.49170 3.51176 3.53624 3.59646 3.61470 3.63064 3.66952 3.69224 3.73053 3.78184 3.79732 3.80698 3.84926 3.85991 3.86201 3.91161 3.98620 4.00253 4.01062 4.11033 4.13269 4.13742 4.14314 4.14373 4.14839 4.16264 4.17030 4.19093 4.19496 4.21724 4.21886 4.22266 4.23557 4.32994 4.37694 4.38131 4.44322 4.57215 4.57457 4.84427 4.85031 5.13245 5.14967 5.17392 5.23918 5.38908 5.46780 5.60919 5.73492 5.90182 6.75503 6.76476 7.55968 7.56166 7.67374 7.67610 7.73507 7.74727 23.53241 23.59731 23.79276 23.82043 23.88706 23.92738 23.93875 23.96305 23.97051 23.98843 23.99792 24.05017 24.06880 24.09594 24.09911 24.17564 24.18282 48.01145 48.01984 49.93241 49.98116 50.03413 289.75753 289.75959 289.87298 289.87527 289.95788 289.96951 1020.820731020 .83130 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 -0.143043 -0.141686 0.160640 -0.227487 -0.334538 0.352431 0.391927 0.378685 -0.303130 0.021848 -0.459905 -0.086287 -0.249504 -0.257362 -0.245094 -0.655947 -0.464607 -0.634173 -0.453080 -0.568845 0.401623 0.582340 0.192738 0.193075 0.179908 0.181695 0.163986 0.279722 0.178179 0.180131 0.179411 0.180417 0.168277 0.174051 0.171586 0.167324 0.169806 0.174887 -0.00000 2.26823195e-01 1.22312188e+00 -1.21299724e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5765 3.1089 -3.0831 4.4162 -172.1502 -146.6270 -154.7647 -5.7633 3.0102 -10.5739 -14.3029 11.2203 3.0826 -5.7633 3.0102 -10.5739 -17.6552 -40.2858 -42.3240 -22.1306 16.7820 11.0907 33.2101 -24.3267 -59.2116 -15.7646 -10027.3422 -3656.1735 -1401.7704 -114.5749 24.1109 -9.0475 -125.8651 57.0111 64.4430 -2275.8200 -1816.7913 -878.7045 33.3377 -16.3915 -21.3337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6031.7214721 4.371E-9 3.222E-6 -10.0757074,6.7854377,3.2902697,4.9812092,3.4901996,7.9336292 C01 [X(C17H16Br2O3)] -0.1298926 1.1266024 1.3163332 0.000001145 0.000005681 -0.000009635 0.000004745 -0.000004180 0.000004860 -0.000002072 0.000000941 -0.000005712 -0.000001498 0.000000713 0.000003046 -0.000004424 0.000004317 0.000004243 -0.000002168 -0.000001222 -0.000004900 -0.000001918 0.000002346 -0.000002670 0.000000075 -0.000001009 0.000000593 -0.000000115 -0.000000373 0.000010324 -0.000000476 -0.000000073 0.000003052 0.000002372 0.000001324 -0.000004410 0.000000518 -0.000002469 0.000001771 -0.000001684 0.000002537 -0.000003862 -0.000001560 0.000000527 0.000003168 0.000001039 0.000003117 -0.000005109 0.000003062 -0.000002398 0.000002247 0.000000296 0.000002702 -0.000005577 -0.000000543 -0.000001816 0.000003722 -0.000001817 -0.000001802 0.000004065 0.000000728 -0.000000635 0.000000684 0.000001840 0.000004418 -0.000006810 0.000001460 -0.000003510 0.000003053 -0.000002513 -0.000000039 0.000001422 0.000001464 0.000000991 -0.000003256 0.000002216 -0.000001237 0.000000075 -0.000002229 0.000002592 -0.000003729 -0.000003276 -0.000000178 0.000002034 -0.000005257 0.000000504 0.000002111 0.000003678 0.000002044 -0.000007309 0.000004221 -0.000004416 0.000002313 -0.000000921 0.000004547 -0.000006949 -0.000001021 -0.000002029 0.000004283 0.000001923 -0.000003539 0.000003153 0.000000002 -0.000003705 0.000005436 -0.000000818 -0.000002012 0.000005065 0.000000214 -0.000000123 -0.000001225 0.000002340 -0.000001188 -0.000000041 0.000000974 -0.000001347 0.000000475 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:5.3384,-1.8959,.1188;-5.2503,-1.6431,.7103;.3649,2.5611,.4993;.0568,1.1188,-2.7339;-.4695,3.4002,-1.4233;.0236,1.0325,-1.3123;1.3039,.3036,-.9058;-1.2673,.356,-.8119;-.0374,2.4803,-.7539;.1807,3.8348,1.2349;1.3018,-1.0404,-.5355;-1.4904,.1653,.5573;2.5256,.9806,-.9902;-2.2437,-.0555,-1.7184;2.4931,-1.7022,-.2347;-2.6634,-.426,1.0152;3.7229,.3395,-.691;-3.4258,-.6507,-1.2761;-1.254,3.897,1.7271;1.2128,3.8083,2.3427;3.6892,-1.0002,-.3108;-3.6213,-.8272,.0878;.3881,4.6416,.5313;.3733,-1.5933,-.4762;-.7448,.4735,1.2781;2.5539,2.0222,-1.2899;-2.0911,.0796,-2.7806;-.5061,1.8622,-3.0017;2.4751,-2.7456,.0523;-2.8201,-.5688,2.0766;4.6595,.8785,-.7517;-4.1735,-.9668,-1.9922;-1.4601,3.0649,2.4052;-1.4093,4.8341,2.2676;-1.9584,3.8587,.8939;2.2216,3.7275,1.9319;1.0342,2.9653,3.0155;1.1461,4.7333,2.9203; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Bromopropylate CONF3 water 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:5.3384,-1.8959,.1188;-5.2503,-1.6431,.7103;.3649,2.5611,.4993;.0568,1.1188,-2.7339;-.4695,3.4002,-1.4233;.0236,1.0325,-1.3123;1.3039,.3036,-.9058;-1.2673,.356,-.8119;-.0374,2.4803,-.7539;.1807,3.8348,1.2349;1.3018,-1.0404,-.5355;-1.4904,.1653,.5573;2.5256,.9806,-.9902;-2.2437,-.0555,-1.7184;2.4931,-1.7022,-.2347;-2.6634,-.426,1.0152;3.7229,.3395,-.691;-3.4258,-.6507,-1.2761;-1.254,3.897,1.7271;1.2128,3.8083,2.3427;3.6892,-1.0002,-.3108;-3.6213,-.8272,.0878;.3881,4.6416,.5313;.3733,-1.5933,-.4762;-.7448,.4735,1.2781;2.5539,2.0222,-1.2899;-2.0911,.0796,-2.7806;-.5061,1.8622,-3.0017;2.4751,-2.7456,.0523;-2.8201,-.5688,2.0766;4.6595,.8785,-.7517;-4.1735,-.9668,-1.9922;-1.4601,3.0649,2.4052;-1.4093,4.8341,2.2676;-1.9584,3.8587,.8939;2.2216,3.7275,1.9319;1.0342,2.9653,3.0155;1.1461,4.7333,2.9203; Optimization Bromopropylate CONF3 water 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 1.9253 1.9254 1.3187 1.4824 1.4246 0.9702 1.2169 1.5283 1.541 1.5529 1.3941 1.3993 1.4003 1.3944 1.5181 1.5143 1.0904 1.3956 1.0823 1.3911 1.0819 1.3907 1.0842 1.3955 1.0816 1.389 1.0823 1.3924 1.0824 1.393 1.0823 1.3891 1.0824 1.093 1.0929 1.0917 1.0922 1.0933 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 119.0987 107.9591 105.9484 111.7255 107.6539 113.9559 112.4529 105.0479 121.9489 118.9893 118.9319 120.7195 120.3327 118.9386 125.7893 112.7547 121.3914 108.2716 105.2656 106.9703 114.0601 111.0183 110.8163 120.8717 120.5544 118.5739 120.9378 120.184 118.8775 121.0426 120.2802 118.677 120.8661 120.185 118.9483 118.9208 120.0058 121.0733 118.9022 120.0628 121.0349 118.768 120.2197 121.0121 118.9817 120.0052 121.0131 110.3738 109.2569 111.1554 108.6137 108.9688 108.4128 110.833 110.6305 109.2827 108.9846 108.5386 108.5138 119.3589 119.1853 121.4558 119.2624 119.3642 121.3734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5.9007 -171.1949 80.9771 -156.6685 -38.7362 -156.7227 78.6354 -36.2059 -102.6044 73.2074 20.6418 -163.5465 140.049 -44.1393 179.5274 -1.5838 59.4808 -121.6303 -64.0382 114.8506 -158.9784 23.7814 -42.6496 140.1102 81.8249 -95.4154 176.6753 -3.2739 0.8613 -179.088 -176.9748 3.1796 -1.0352 179.1192 178.9881 -1.3377 0.084 179.7582 -179.0106 1.2585 -0.1022 -179.833 60.966 -179.6667 -60.0661 -55.8464 63.5209 -176.8785 178.1045 -62.5283 57.0724 59.4274 -61.5821 179.0003 177.9671 56.9576 -62.46 -55.8779 -176.8874 63.695 -0.0603 179.9315 179.8899 -0.1182 -0.094 179.8513 -179.7725 0.1729 0.3993 -179.4252 -179.7526 0.4228 0.1304 -179.8749 179.8645 -0.1408 179.3827 -0.5992 -0.609 179.4091 -179.8649 0.1237 0.1903 -179.8211 -179.5507 0.4313 0.2724 -179.7456 179.847 -0.1416 -0.1476 179.8638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00232 0.00316 0.00359 0.00515 0.00594 0.00775 0.01476 0.01542 0.01702 0.01717 0.01722 0.01780 0.01922 0.02074 0.02163 0.02232 0.02264 0.02558 0.02568 0.02641 0.02646 0.02759 0.02775 0.02864 0.02885 0.03585 0.04293 0.04329 0.04420 0.04528 0.05505 0.05782 0.06518 0.06862 0.08141 0.08718 0.11339 0.11413 0.11692 0.11783 0.11953 0.12097 0.12239 0.12460 0.12618 0.12741 0.12871 0.13600 0.13842 0.13857 0.14485 0.14727 0.16295 0.17361 0.17670 0.17771 0.18168 0.18466 0.18554 0.18873 0.19107 0.19394 0.19941 0.20428 0.21380 0.22467 0.22732 0.23148 0.24339 0.26277 0.28058 0.28449 0.29523 0.29674 0.30600 0.31471 0.32417 0.32947 0.33427 0.33564 0.33647 0.33805 0.34252 0.34348 0.34792 0.35701 0.36025 0.36079 0.36133 0.36195 0.36220 0.36519 0.36811 0.37784 0.41097 0.41320 0.42285 0.42731 0.46170 0.46265 0.46476 0.46694 0.48221 0.49953 0.50286 0.50365 0.79521 Angle between quadratic step and forces= 77.00 degrees. 1 2 0.00012086 0.00000001 0.00000001 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 3.63828 3.63848 2.49197 2.80132 2.69218 1.83333 2.29956 2.88807 2.91200 2.93462 2.63448 2.64421 2.64617 2.63507 2.86873 2.86161 2.06058 2.63737 2.04516 2.62874 2.04448 2.62805 2.04886 2.63707 2.04402 2.62482 2.04529 2.63117 2.04535 2.63236 2.04526 2.62499 2.04550 2.06541 2.06523 2.06301 2.06391 2.06599 2.06470 2.07866 1.88424 1.84915 1.94998 1.87892 1.98891 1.96267 1.83343 2.12841 2.07675 2.07575 2.10695 2.10020 2.07587 2.19544 1.96794 2.11868 1.88970 1.83723 1.86698 1.99072 1.93763 1.93411 2.10961 2.10407 2.06950 2.11076 2.09761 2.07480 2.11259 2.09929 2.07130 2.10951 2.09762 2.07604 2.07556 2.09450 2.11313 2.07523 2.09549 2.11246 2.07289 2.09823 2.11206 2.07662 2.09449 2.11208 1.92639 1.90689 1.94003 1.89567 1.90186 1.89216 1.93440 1.93087 1.90734 1.90214 1.89436 1.89392 2.08321 2.08018 2.11980 2.08152 2.08330 2.11837 0.10299 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-0.00014 -0.00013 -0.00014 -0.00015 -0.00014 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 -0.00013 -0.00011 -0.00011 -0.00012 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 3.63827 3.63847 2.49195 2.80133 2.69217 1.83333 2.29956 2.88806 2.91200 2.93465 2.63448 2.64421 2.64617 2.63506 2.86873 2.86160 2.06058 2.63737 2.04516 2.62873 2.04448 2.62805 2.04886 2.63707 2.04402 2.62482 2.04528 2.63117 2.04535 2.63236 2.04526 2.62499 2.04550 2.06540 2.06523 2.06301 2.06391 2.06599 2.06469 2.07866 1.88425 1.84913 1.94999 1.87893 1.98891 1.96267 1.83341 2.12842 2.07675 2.07575 2.10695 2.10021 2.07587 2.19543 1.96795 2.11868 1.88969 1.83723 1.86698 1.99073 1.93764 1.93411 2.10961 2.10407 2.06951 2.11076 2.09760 2.07481 2.11259 2.09928 2.07131 2.10951 2.09763 2.07603 2.07556 2.09450 2.11313 2.07523 2.09549 2.11246 2.07289 2.09823 2.11206 2.07662 2.09449 2.11208 1.92637 1.90690 1.94003 1.89566 1.90187 1.89217 1.93439 1.93087 1.90734 1.90214 1.89436 1.89393 2.08320 2.08017 2.11981 2.08152 2.08330 2.11837 0.10300 -2.98790 1.41333 -2.73437 -0.67607 -2.73558 1.37218 -0.63217 -1.79087 1.27763 0.36019 -2.85450 2.44422 -0.77047 3.13339 -0.02763 1.03819 -2.12283 -1.11762 2.00455 -2.77459 0.41518 -0.74427 2.44549 1.42821 -1.66521 3.08361 -0.05710 0.01507 -3.12564 -3.08883 0.05545 -0.01810 3.12618 3.12390 -0.02337 0.00146 3.13738 -3.12429 0.02200 -0.00178 -3.13867 1.06392 -3.13592 -1.04849 -0.97484 1.10851 -3.08724 3.10836 -1.09148 0.99596 1.03709 -1.07492 3.12402 3.10599 0.99398 -1.09026 -0.97536 -3.08738 1.11157 -0.00106 3.14040 3.13967 -0.00205 -0.00164 3.13899 -3.13763 0.00300 0.00697 -3.13156 -3.13727 0.00739 0.00227 -3.13941 3.13922 -0.00246 3.13079 -0.01049 -0.01067 3.13124 -3.13922 0.00216 0.00333 -3.13846 -3.13372 0.00756 0.00479 -3.13712 3.13891 -0.00247 -0.00259 3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000552 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.372495e-09 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 1.9253 1.9254 1.3187 1.4824 1.4246 0.9702 1.2169 1.5283 1.541 1.5529 1.3941 1.3993 1.4003 1.3944 1.5181 1.5143 1.0904 1.3956 1.0823 1.3911 1.0819 1.3907 1.0842 1.3955 1.0816 1.389 1.0823 1.3924 1.0824 1.393 1.0823 1.3891 1.0824 1.093 1.0929 1.0917 1.0922 1.0933 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 119.0987 107.9591 105.9484 111.7255 107.6539 113.9559 112.4529 105.0479 121.9489 118.9893 118.9319 120.7195 120.3327 118.9386 125.7893 112.7547 121.3914 108.2716 105.2656 106.9703 114.0601 111.0183 110.8163 120.8717 120.5544 118.5739 120.9378 120.184 118.8775 121.0426 120.2802 118.677 120.8661 120.185 118.9483 118.9208 120.0058 121.0733 118.9022 120.0628 121.0349 118.768 120.2197 121.0121 118.9817 120.0052 121.0131 110.3738 109.2569 111.1554 108.6137 108.9688 108.4128 110.833 110.6305 109.2827 108.9846 108.5386 108.5138 119.3589 119.1853 121.4558 119.2624 119.3642 121.3734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5.9007 -171.1949 80.9771 -156.6685 -38.7362 -156.7227 78.6354 -36.2059 -102.6044 73.2074 20.6418 -163.5465 140.049 -44.1393 179.5274 -1.5838 59.4808 -121.6303 -64.0382 114.8506 -158.9784 23.7814 -42.6496 140.1102 81.8249 -95.4154 176.6753 -3.2739 0.8613 -179.088 -176.9748 3.1796 -1.0352 179.1192 178.9881 -1.3377 0.084 179.7582 -179.0106 1.2585 -0.1022 -179.833 60.966 -179.6667 -60.0661 -55.8464 63.5209 -176.8785 178.1045 -62.5283 57.0724 59.4274 -61.5821 179.0003 177.9671 56.9576 -62.46 -55.8779 -176.8874 63.695 -0.0603 179.9315 179.8899 -0.1182 -0.094 179.8513 -179.7725 0.1729 0.3993 -179.4252 -179.7526 0.4228 0.1304 -179.8749 179.8645 -0.1408 179.3827 -0.5992 -0.609 179.4091 -179.8649 0.1237 0.1903 -179.8211 -179.5507 0.4313 0.2724 -179.7456 179.847 -0.1416 -0.1476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2561.1174745174 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 -0.0459331589 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.608288 0.000000 6.689230 7.017864 0.000000 6.717319 6.903380 3.553716 0.000000 8.009884 7.269379 2.257563 2.683165 0.000000 6.234687 6.250176 2.394727 1.424641 2.420960 0.000000 4.708004 7.025666 2.819942 2.358349 3.605698 1.528299 0.000000 7.040824 4.709372 3.040614 2.455488 3.205800 1.540965 2.573467 0.000000 6.986623 6.806022 1.318692 2.404807 1.216875 1.552936 2.561286 2.455356 0.000000 7.790318 7.731716 1.482394 4.810827 2.770894 3.790217 4.279424 4.288128 2.416146 0.000000 4.177881 6.696689 3.862534 3.323398 4.862499 2.556192 1.394107 2.937095 3.773150 5.306499 0.000000 7.146624 4.174994 3.030740 3.759715 3.928072 2.557333 3.157257 1.400291 3.031554 4.088697 3.231782 0.000000 4.173277 8.380993 3.063550 3.025676 3.874576 2.523179 1.399257 3.848128 2.978937 4.312352 2.406003 4.380436 0.000000 8.015630 4.178407 4.309182 2.775332 3.895719 2.547410 3.657116 1.394417 3.496912 5.452917 3.865117 2.407244 4.934535 0.000000 2.873726 7.801142 4.821192 4.487732 6.018627 3.839082 2.426530 4.325538 4.915989 6.177856 1.395637 4.470307 2.787339 5.229704 0.000000 8.184942 2.875181 4.284752 4.882800 5.039751 3.842464 4.467899 2.428732 4.297972 5.127547 4.301720 1.391068 5.738106 2.790301 5.457171 0.000000 2.874503 9.295880 4.198631 4.268646 5.242129 3.814592 2.428773 4.991697 4.327474 5.336053 2.791068 5.363531 1.390705 6.067237 2.426741 6.654448 0.000000 8.961533 2.873971 5.276093 4.169531 5.017098 3.838404 4.839269 2.426592 4.643030 6.279533 4.801123 2.788042 6.177593 1.395475 6.101183 2.425297 7.240681 0.000000 8.922166 6.906379 2.431686 5.416448 3.284446 4.367568 5.136893 4.357215 3.105291 1.518066 6.002479 3.917958 5.493176 5.336066 7.017226 4.602373 6.578207 5.866717 0.000000 7.382690 8.611342 2.381735 5.860198 4.144798 4.741084 4.779488 5.293422 3.593826 1.514297 5.639302 4.875118 4.563711 6.585480 6.216749 5.892072 5.247482 7.382125 2.544020 0.000000 1.925297 9.020631 4.938624 4.853489 6.155926 4.309499 2.782762 5.163101 5.118413 6.170573 2.398344 5.379662 2.395643 6.170317 1.388993 6.514873 1.392985 7.188767 7.250594 6.024503 0.000000 9.023284 1.925400 5.247768 5.027622 5.485226 4.324810 5.150097 2.783973 4.948990 6.124166 4.966939 2.397074 6.497257 2.399037 6.185118 1.392357 7.476937 1.389087 5.532612 7.066894 7.323409 0.000000 8.210638 8.445227 2.080885 4.814719 2.469208 4.069002 4.660640 4.786481 2.550254 1.090413 5.853001 4.854584 4.504070 5.835240 6.727674 5.935169 5.578765 6.769142 2.163547 2.157703 6.590581 6.795543 0.000000 5.009834 5.747651 4.267330 3.542943 5.151821 2.777774 2.156109 2.569794 4.103650 5.694652 1.082255 2.762986 3.394307 3.279601 2.136337 3.578860 3.873181 3.995198 6.135639 6.150432 3.372628 4.106276 6.315726 0.000000 6.630487 5.010225 2.489168 4.141895 3.992353 2.759181 2.999231 2.157472 2.942302 3.486704 3.125601 1.081892 4.012210 3.391928 4.184050 2.135225 4.884192 3.869872 3.490241 4.010824 4.935230 3.373843 4.383422 2.932412 0.000000 5.008948 8.851078 2.878115 3.022730 3.325268 2.717033 2.159480 4.195978 2.685519 3.910566 3.393551 4.818408 1.084211 5.245668 3.871456 6.207031 2.134641 6.549950 5.207470 4.264320 3.373765 6.939004 3.855991 4.299819 4.458080 0.000000 8.216265 5.013539 4.790320 2.386491 3.936740 2.745165 3.884717 2.151989 3.753470 5.948713 4.219746 3.392639 5.032994 1.081648 5.538168 3.871888 6.183559 2.139740 5.966004 7.146123 6.377932 3.375131 6.158460 3.765857 4.294274 5.250859 0.000000 7.617072 6.969535 3.674826 0.970159 2.204132 1.955284 3.177755 2.764697 2.377904 4.723600 4.216102 4.063909 3.743622 2.888564 5.418173 5.101520 5.053977 4.221040 5.202134 5.941799 5.747630 5.146075 4.583337 4.369376 4.505828 3.509929 2.395525 0.000000 2.987513 7.831387 5.728347 5.342725 6.972691 4.705991 3.404062 4.936848 5.854347 7.068605 2.151745 4.945080 3.869633 5.712987 1.082318 5.719427 3.409905 6.401121 7.799762 7.056436 2.156979 6.391195 7.691282 2.454561 4.715165 4.953749 6.070996 6.280630 0.000000 8.494474 2.987792 4.735814 5.853681 5.790272 4.704840 5.163663 3.407284 5.005258 5.394904 4.902614 2.148267 6.354730 3.872643 5.904022 1.082355 7.162082 3.407989 4.745345 5.957702 6.946734 2.159647 6.310986 4.214771 2.455784 6.850289 4.954239 6.087174 6.072544 0.000000 2.986033 10.329585 4.779072 5.017104 5.754606 4.672153 3.407916 5.950052 4.962484 5.722384 3.873365 6.327998 2.149557 7.032764 3.408884 7.645123 1.082304 8.245338 7.086970 5.480715 2.159933 8.496166 5.835331 4.955485 5.787062 2.455791 7.093953 5.719533 4.307251 8.126386 0.000000 9.787604 2.986717 6.265003 4.774451 5.754461 4.698460 5.726831 3.404282 5.524810 7.240783 5.666242 3.870465 7.048026 2.151688 6.933531 3.408420 8.108832 1.082433 6.783328 8.402691 8.040606 2.156532 7.657033 4.833641 4.952301 7.394959 2.460335 4.740491 7.179707 4.306394 9.108541 0.000000 8.721089 6.277302 2.686389 5.700772 3.968735 4.489042 5.121230 4.210061 3.513654 2.157399 5.755813 3.438541 5.635502 5.230186 6.732224 3.945459 6.624010 5.587682 1.092965 2.775061 7.100486 5.018946 3.068071 5.776031 2.915091 5.554556 6.016874 5.620622 7.401663 3.893788 7.224633 6.553945 0.000000 9.769479 7.689822 3.382513 6.400671 4.069690 5.414879 6.160951 5.436591 4.068435 2.143179 7.051059 4.972904 6.398958 6.363392 8.013392 5.550680 7.436025 6.834303 1.092871 2.816667 8.165910 6.457156 2.506524 7.212308 4.520626 6.022464 6.968123 6.116721 8.800510 5.587315 7.848134 7.709540 1.775235 0.000000 9.325219 6.414103 2.690176 4.972877 2.792270 4.096688 5.149753 3.956760 2.881934 2.166228 6.055820 3.738126 5.651515 4.714516 7.212036 4.343992 6.868305 5.215099 1.091699 3.486824 7.546874 5.037119 2.500100 6.085855 3.616644 5.338794 5.272711 4.612112 7.998817 4.663007 7.442137 6.043318 1.778224 1.771969 0.000000 6.680178 9.282520 2.619181 5.767263 4.313461 4.755875 4.540619 5.573780 3.724492 2.159240 5.446724 5.325203 4.021999 6.897368 5.852327 6.477236 4.540029 7.832823 3.485713 1.092172 5.434546 7.634444 2.481671 6.125804 4.451449 3.660385 7.356182 5.938018 6.745270 6.625517 4.611045 8.850514 3.770617 3.810593 4.308875 0.000000 7.109690 8.126922 2.634871 6.117233 4.706696 4.846267 4.746927 5.172389 3.948673 2.157538 5.359703 4.500712 4.712600 6.502226 5.871759 5.401309 5.278379 7.168359 2.786406 1.093274 5.816997 6.680418 3.065732 5.780044 3.520292 4.662095 7.189522 6.308432 6.593254 5.312903 5.629263 8.225468 2.569838 3.165893 3.775555 1.779035 0.000000 8.328928 9.298208 3.345151 6.798638 4.822231 5.733259 5.855411 6.238087 4.469487 2.139995 6.730718 5.779414 5.592684 7.479314 7.292797 6.690263 6.243960 8.215818 2.807699 1.092590 7.055519 7.853007 2.508022 7.222115 4.941494 5.201741 8.039662 6.785528 8.119522 6.674908 6.378660 9.215268 3.136989 2.639316 3.808992 1.773525 1.774144 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:-5.3552,-1.8418,-.5745;5.2528,-1.8831,-.6431;-.245,2.4692,-.357;-.1387,.7648,2.7595;.5162,3.1252,1.6646;-.0374,.7911,1.3387;-1.316,.1384,.8145;1.2571,.1154,.8465;.0921,2.276,.9032;.0113,3.7909,-.9773;-1.3335,-1.1713,.3369;1.5425,.0273,-.5215;-2.5208,.8454,.8958;2.1753,-.3982,1.7617;-2.5266,-1.7684,-.0725;2.7195,-.563,-.97;-3.7194,.269,.4893;3.3607,-.9939,1.329;1.4698,3.846,-1.3946;-.9649,3.8859,-2.1311;-3.7047,-1.0366,.0037;3.6185,-1.0674,-.034;-.2079,4.5453,-.2211;-.4192,-1.7472,.2768;.8425,.4157,-1.2493;-2.5345,1.8601,1.2773;1.974,-.3433,2.8231;.431,1.466,3.113;-2.5238,-2.7857,-.442;2.9246,-.6258,-2.0309;-4.6422,.8312,.5494;4.0627,-1.3899,2.0515;1.6857,3.0644,-2.1274;1.6782,4.8177,-1.8493;2.1306,3.7188,-.535;-1.9947,3.8051,-1.7762;-.777,3.0939,-2.8609;-.8435,4.8514,-2.6279; 0.2345784 0.0831252 0.0699442 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= 1.22D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.71D-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= 638 636 636 638 638 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.72147206942 -6031.72147207 1 6.021778814788e+03 -1.948572942438e+04 4.871147751093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323742588 LenY= 11323308966 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= 78.3553, EpsInf= 1.7778) 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= 11324620800 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= 780000000 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= 3.09D+02 5.48D+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= 3.71D+01 8.59D-01. 114 vectors produced by pass 2 Test12= 5.53D-14 1.00D-09 XBig12= 3.59D-01 4.80D-02. 114 vectors produced by pass 3 Test12= 5.53D-14 1.00D-09 XBig12= 1.41D-02 1.62D-02. 114 vectors produced by pass 4 Test12= 5.53D-14 1.00D-09 XBig12= 9.10D-05 7.95D-04. 104 vectors produced by pass 5 Test12= 5.53D-14 1.00D-09 XBig12= 1.65D-07 2.57D-05. 49 vectors produced by pass 6 Test12= 5.53D-14 1.00D-09 XBig12= 3.62D-10 1.08D-06. 3 vectors produced by pass 7 Test12= 5.53D-14 1.00D-09 XBig12= 6.52D-13 5.12D-08. 2 vectors produced by pass 8 Test12= 5.53D-14 1.00D-09 XBig12= 1.26D-15 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 728 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 347.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.385 -25.089 321.643 11.610 25.534 314.341 429.433 -28.586 347.231 13.763 33.417 345.753 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34047.700S 2024-08-22T06:15:32.000 -482.83444 -482.83409 -62.48729 -62.48693 -56.30758 -56.30722 -56.30382 -56.30367 -56.30345 -56.30332 -19.18144 -19.14177 -19.13432 -10.32272 -10.27032 -10.23939 -10.23847 -10.23715 -10.19999 -10.19988 -10.19161 -10.19123 -10.19114 -10.19097 -10.18948 -10.18873 -10.18782 -10.18745 -10.15933 -10.15913 -8.69695 -8.69658 -6.52816 -6.52778 -6.51558 -6.51524 -6.51522 -6.51489 -2.63912 -2.63875 -2.63555 -2.63531 -2.63517 -2.63494 -2.62531 -2.62530 -2.62495 -2.62495 -1.12841 -1.05587 -1.03442 -0.88903 -0.88337 -0.83214 -0.81224 -0.80466 -0.77120 -0.76643 -0.76464 -0.73586 -0.69776 -0.69450 -0.64285 -0.63034 -0.62476 -0.60783 -0.58908 -0.56430 -0.56055 -0.53516 -0.52554 -0.49728 -0.48631 -0.47824 -0.47515 -0.46667 -0.46419 -0.45528 -0.44136 -0.43844 -0.43703 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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 -0.143043 -0.141686 0.160640 -0.227487 -0.334538 0.352431 0.391927 0.378685 -0.303130 0.021848 -0.459905 -0.086287 -0.249504 -0.257362 -0.245094 -0.655947 -0.464607 -0.634173 -0.453080 -0.568845 0.401623 0.582340 0.192738 0.193075 0.179908 0.181695 0.163986 0.279722 0.178179 0.180131 0.179411 0.180417 0.168277 0.174051 0.171586 0.167324 0.169806 0.174887 -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 -0.143043 -0.141686 0.160640 0.052235 -0.334538 0.352431 0.391927 0.378685 -0.303130 0.214586 -0.266830 0.093621 -0.067810 -0.093376 -0.066915 -0.475816 -0.285197 -0.453756 0.060834 -0.056827 0.401623 0.582340 -0.00000 2.26823269e-01 1.22312169e+00 -1.21299711e+00 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0.000000728 -0.000000636 0.000000683 0.000001841 0.000004411 -0.000006808 0.000001463 -0.000003510 0.000003051 -0.000002513 -0.000000042 0.000001421 0.000001464 0.000000990 -0.000003256 0.000002217 -0.000001236 0.000000075 -0.000002228 0.000002589 -0.000003728 -0.000003276 -0.000000178 0.000002035 -0.000005259 0.000000506 0.000002108 0.000003679 0.000002045 -0.000007310 0.000004221 -0.000004416 0.000002311 -0.000000918 0.000004548 -0.000006949 -0.000001020 -0.000002028 0.000004284 0.000001923 -0.000003539 0.000003153 0.000000003 -0.000003707 0.000005435 -0.000000818 -0.000002012 0.000005065 0.000000214 -0.000000123 -0.000001225 0.000002340 -0.000001188 -0.000000041 0.000000973 -0.000001348 0.000000474 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:5.3384,-1.8959,.1188;-5.2503,-1.6431,.7103;.3649,2.5611,.4993;.0568,1.1188,-2.7339;-.4695,3.4002,-1.4233;.0236,1.0325,-1.3123;1.3039,.3036,-.9058;-1.2673,.356,-.8119;-.0374,2.4803,-.7539;.1807,3.8348,1.2349;1.3018,-1.0404,-.5355;-1.4904,.1653,.5573;2.5256,.9806,-.9902;-2.2437,-.0555,-1.7184;2.4931,-1.7022,-.2347;-2.6634,-.426,1.0152;3.7229,.3395,-.691;-3.4258,-.6507,-1.2761;-1.254,3.897,1.7271;1.2128,3.8083,2.3427;3.6892,-1.0002,-.3108;-3.6213,-.8272,.0878;.3881,4.6416,.5313;.3733,-1.5933,-.4762;-.7448,.4735,1.2781;2.5539,2.0222,-1.2899;-2.0911,.0796,-2.7806;-.5061,1.8622,-3.0017;2.4751,-2.7456,.0523;-2.8201,-.5688,2.0766;4.6595,.8785,-.7517;-4.1735,-.9668,-1.9922;-1.4601,3.0649,2.4052;-1.4093,4.8341,2.2676;-1.9584,3.8587,.8939;2.2216,3.7275,1.9319;1.0342,2.9653,3.0155;1.1461,4.7333,2.9203; Gaussian 16 22-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=Water) 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 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:5.3384,-1.8959,.1188;-5.2503,-1.6431,.7103;.3649,2.5611,.4993;.0568,1.1188,-2.7339;-.4695,3.4002,-1.4233;.0236,1.0325,-1.3123;1.3039,.3036,-.9058;-1.2673,.356,-.8119;-.0374,2.4803,-.7539;.1807,3.8348,1.2349;1.3018,-1.0404,-.5355;-1.4904,.1653,.5573;2.5256,.9806,-.9902;-2.2437,-.0555,-1.7184;2.4931,-1.7022,-.2347;-2.6634,-.426,1.0152;3.7229,.3395,-.691;-3.4258,-.6507,-1.2761;-1.254,3.897,1.7271;1.2128,3.8083,2.3427;3.6892,-1.0002,-.3108;-3.6213,-.8272,.0878;.3881,4.6416,.5313;.3733,-1.5933,-.4762;-.7448,.4735,1.2781;2.5539,2.0222,-1.2899;-2.0911,.0796,-2.7806;-.5061,1.8622,-3.0017;2.4751,-2.7456,.0523;-2.8201,-.5688,2.0766;4.6595,.8785,-.7517;-4.1735,-.9668,-1.9922;-1.4601,3.0649,2.4052;-1.4093,4.8341,2.2676;-1.9584,3.8587,.8939;2.2216,3.7275,1.9319;1.0342,2.9653,3.0155;1.1461,4.7333,2.9203; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bromopropylate CONF3 water 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 2561.1174745174 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 -0.0459331589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.608288 0.000000 6.689230 7.017864 0.000000 6.717319 6.903380 3.553716 0.000000 8.009884 7.269379 2.257563 2.683165 0.000000 6.234687 6.250176 2.394727 1.424641 2.420960 0.000000 4.708004 7.025666 2.819942 2.358349 3.605698 1.528299 0.000000 7.040824 4.709372 3.040614 2.455488 3.205800 1.540965 2.573467 0.000000 6.986623 6.806022 1.318692 2.404807 1.216875 1.552936 2.561286 2.455356 0.000000 7.790318 7.731716 1.482394 4.810827 2.770894 3.790217 4.279424 4.288128 2.416146 0.000000 4.177881 6.696689 3.862534 3.323398 4.862499 2.556192 1.394107 2.937095 3.773150 5.306499 0.000000 7.146624 4.174994 3.030740 3.759715 3.928072 2.557333 3.157257 1.400291 3.031554 4.088697 3.231782 0.000000 4.173277 8.380993 3.063550 3.025676 3.874576 2.523179 1.399257 3.848128 2.978937 4.312352 2.406003 4.380436 0.000000 8.015630 4.178407 4.309182 2.775332 3.895719 2.547410 3.657116 1.394417 3.496912 5.452917 3.865117 2.407244 4.934535 0.000000 2.873726 7.801142 4.821192 4.487732 6.018627 3.839082 2.426530 4.325538 4.915989 6.177856 1.395637 4.470307 2.787339 5.229704 0.000000 8.184942 2.875181 4.284752 4.882800 5.039751 3.842464 4.467899 2.428732 4.297972 5.127547 4.301720 1.391068 5.738106 2.790301 5.457171 0.000000 2.874503 9.295880 4.198631 4.268646 5.242129 3.814592 2.428773 4.991697 4.327474 5.336053 2.791068 5.363531 1.390705 6.067237 2.426741 6.654448 0.000000 8.961533 2.873971 5.276093 4.169531 5.017098 3.838404 4.839269 2.426592 4.643030 6.279533 4.801123 2.788042 6.177593 1.395475 6.101183 2.425297 7.240681 0.000000 8.922166 6.906379 2.431686 5.416448 3.284446 4.367568 5.136893 4.357215 3.105291 1.518066 6.002479 3.917958 5.493176 5.336066 7.017226 4.602373 6.578207 5.866717 0.000000 7.382690 8.611342 2.381735 5.860198 4.144798 4.741084 4.779488 5.293422 3.593826 1.514297 5.639302 4.875118 4.563711 6.585480 6.216749 5.892072 5.247482 7.382125 2.544020 0.000000 1.925297 9.020631 4.938624 4.853489 6.155926 4.309499 2.782762 5.163101 5.118413 6.170573 2.398344 5.379662 2.395643 6.170317 1.388993 6.514873 1.392985 7.188767 7.250594 6.024503 0.000000 9.023284 1.925400 5.247768 5.027622 5.485226 4.324810 5.150097 2.783973 4.948990 6.124166 4.966939 2.397074 6.497257 2.399037 6.185118 1.392357 7.476937 1.389087 5.532612 7.066894 7.323409 0.000000 8.210638 8.445227 2.080885 4.814719 2.469208 4.069002 4.660640 4.786481 2.550254 1.090413 5.853001 4.854584 4.504070 5.835240 6.727674 5.935169 5.578765 6.769142 2.163547 2.157703 6.590581 6.795543 0.000000 5.009834 5.747651 4.267330 3.542943 5.151821 2.777774 2.156109 2.569794 4.103650 5.694652 1.082255 2.762986 3.394307 3.279601 2.136337 3.578860 3.873181 3.995198 6.135639 6.150432 3.372628 4.106276 6.315726 0.000000 6.630487 5.010225 2.489168 4.141895 3.992353 2.759181 2.999231 2.157472 2.942302 3.486704 3.125601 1.081892 4.012210 3.391928 4.184050 2.135225 4.884192 3.869872 3.490241 4.010824 4.935230 3.373843 4.383422 2.932412 0.000000 5.008948 8.851078 2.878115 3.022730 3.325268 2.717033 2.159480 4.195978 2.685519 3.910566 3.393551 4.818408 1.084211 5.245668 3.871456 6.207031 2.134641 6.549950 5.207470 4.264320 3.373765 6.939004 3.855991 4.299819 4.458080 0.000000 8.216265 5.013539 4.790320 2.386491 3.936740 2.745165 3.884717 2.151989 3.753470 5.948713 4.219746 3.392639 5.032994 1.081648 5.538168 3.871888 6.183559 2.139740 5.966004 7.146123 6.377932 3.375131 6.158460 3.765857 4.294274 5.250859 0.000000 7.617072 6.969535 3.674826 0.970159 2.204132 1.955284 3.177755 2.764697 2.377904 4.723600 4.216102 4.063909 3.743622 2.888564 5.418173 5.101520 5.053977 4.221040 5.202134 5.941799 5.747630 5.146075 4.583337 4.369376 4.505828 3.509929 2.395525 0.000000 2.987513 7.831387 5.728347 5.342725 6.972691 4.705991 3.404062 4.936848 5.854347 7.068605 2.151745 4.945080 3.869633 5.712987 1.082318 5.719427 3.409905 6.401121 7.799762 7.056436 2.156979 6.391195 7.691282 2.454561 4.715165 4.953749 6.070996 6.280630 0.000000 8.494474 2.987792 4.735814 5.853681 5.790272 4.704840 5.163663 3.407284 5.005258 5.394904 4.902614 2.148267 6.354730 3.872643 5.904022 1.082355 7.162082 3.407989 4.745345 5.957702 6.946734 2.159647 6.310986 4.214771 2.455784 6.850289 4.954239 6.087174 6.072544 0.000000 2.986033 10.329585 4.779072 5.017104 5.754606 4.672153 3.407916 5.950052 4.962484 5.722384 3.873365 6.327998 2.149557 7.032764 3.408884 7.645123 1.082304 8.245338 7.086970 5.480715 2.159933 8.496166 5.835331 4.955485 5.787062 2.455791 7.093953 5.719533 4.307251 8.126386 0.000000 9.787604 2.986717 6.265003 4.774451 5.754461 4.698460 5.726831 3.404282 5.524810 7.240783 5.666242 3.870465 7.048026 2.151688 6.933531 3.408420 8.108832 1.082433 6.783328 8.402691 8.040606 2.156532 7.657033 4.833641 4.952301 7.394959 2.460335 4.740491 7.179707 4.306394 9.108541 0.000000 8.721089 6.277302 2.686389 5.700772 3.968735 4.489042 5.121230 4.210061 3.513654 2.157399 5.755813 3.438541 5.635502 5.230186 6.732224 3.945459 6.624010 5.587682 1.092965 2.775061 7.100486 5.018946 3.068071 5.776031 2.915091 5.554556 6.016874 5.620622 7.401663 3.893788 7.224633 6.553945 0.000000 9.769479 7.689822 3.382513 6.400671 4.069690 5.414879 6.160951 5.436591 4.068435 2.143179 7.051059 4.972904 6.398958 6.363392 8.013392 5.550680 7.436025 6.834303 1.092871 2.816667 8.165910 6.457156 2.506524 7.212308 4.520626 6.022464 6.968123 6.116721 8.800510 5.587315 7.848134 7.709540 1.775235 0.000000 9.325219 6.414103 2.690176 4.972877 2.792270 4.096688 5.149753 3.956760 2.881934 2.166228 6.055820 3.738126 5.651515 4.714516 7.212036 4.343992 6.868305 5.215099 1.091699 3.486824 7.546874 5.037119 2.500100 6.085855 3.616644 5.338794 5.272711 4.612112 7.998817 4.663007 7.442137 6.043318 1.778224 1.771969 0.000000 6.680178 9.282520 2.619181 5.767263 4.313461 4.755875 4.540619 5.573780 3.724492 2.159240 5.446724 5.325203 4.021999 6.897368 5.852327 6.477236 4.540029 7.832823 3.485713 1.092172 5.434546 7.634444 2.481671 6.125804 4.451449 3.660385 7.356182 5.938018 6.745270 6.625517 4.611045 8.850514 3.770617 3.810593 4.308875 0.000000 7.109690 8.126922 2.634871 6.117233 4.706696 4.846267 4.746927 5.172389 3.948673 2.157538 5.359703 4.500712 4.712600 6.502226 5.871759 5.401309 5.278379 7.168359 2.786406 1.093274 5.816997 6.680418 3.065732 5.780044 3.520292 4.662095 7.189522 6.308432 6.593254 5.312903 5.629263 8.225468 2.569838 3.165893 3.775555 1.779035 0.000000 8.328928 9.298208 3.345151 6.798638 4.822231 5.733259 5.855411 6.238087 4.469487 2.139995 6.730718 5.779414 5.592684 7.479314 7.292797 6.690263 6.243960 8.215818 2.807699 1.092590 7.055519 7.853007 2.508022 7.222115 4.941494 5.201741 8.039662 6.785528 8.119522 6.674908 6.378660 9.215268 3.136989 2.639316 3.808992 1.773525 1.774144 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:-5.3552,-1.8418,-.5745;5.2528,-1.8831,-.6431;-.245,2.4692,-.357;-.1387,.7648,2.7595;.5162,3.1252,1.6646;-.0374,.7911,1.3387;-1.316,.1384,.8145;1.2571,.1154,.8465;.0921,2.276,.9032;.0113,3.7909,-.9773;-1.3335,-1.1713,.3369;1.5425,.0273,-.5215;-2.5208,.8454,.8958;2.1753,-.3982,1.7617;-2.5266,-1.7684,-.0725;2.7195,-.563,-.97;-3.7194,.269,.4893;3.3607,-.9939,1.329;1.4698,3.846,-1.3946;-.9649,3.8859,-2.1311;-3.7047,-1.0366,.0037;3.6185,-1.0674,-.034;-.2079,4.5453,-.2211;-.4192,-1.7472,.2768;.8425,.4157,-1.2493;-2.5345,1.8601,1.2773;1.974,-.3433,2.8231;.431,1.466,3.113;-2.5238,-2.7857,-.442;2.9246,-.6258,-2.0309;-4.6422,.8312,.5494;4.0627,-1.3899,2.0515;1.6857,3.0644,-2.1274;1.6782,4.8177,-1.8493;2.1306,3.7188,-.535;-1.9947,3.8051,-1.7762;-.777,3.0939,-2.8609;-.8435,4.8514,-2.6279; 0.2345784 0.0831252 0.0699442 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= 1.22D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.71D-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= 638 636 636 638 638 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.72147206910 -6031.72147207 1 6.021778813477e+03 -1.948572942438e+04 4.871147752399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323742588 LenY= 11323308966 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. PT314.800S 2024-08-22T06:16:13.000 -482.83444 -482.83409 -62.48729 -62.48693 -56.30758 -56.30722 -56.30382 -56.30367 -56.30345 -56.30332 -19.18144 -19.14177 -19.13432 -10.32272 -10.27032 -10.23939 -10.23847 -10.23715 -10.19999 -10.19988 -10.19161 -10.19123 -10.19114 -10.19097 -10.18948 -10.18873 -10.18782 -10.18745 -10.15933 -10.15913 -8.69695 -8.69658 -6.52816 -6.52778 -6.51558 -6.51524 -6.51522 -6.51489 -2.63912 -2.63875 -2.63555 -2.63531 -2.63517 -2.63494 -2.62531 -2.62530 -2.62495 -2.62495 -1.12841 -1.05587 -1.03442 -0.88903 -0.88337 -0.83214 -0.81224 -0.80466 -0.77120 -0.76643 -0.76464 -0.73586 -0.69776 -0.69450 -0.64285 -0.63034 -0.62476 -0.60783 -0.58908 -0.56430 -0.56055 -0.53516 -0.52554 -0.49728 -0.48631 -0.47824 -0.47515 -0.46667 -0.46419 -0.45528 -0.44136 -0.43844 -0.43703 -0.42915 -0.41984 -0.40476 -0.39847 -0.39471 -0.39267 -0.38704 -0.37721 -0.37053 -0.36490 -0.36322 -0.36000 -0.35518 -0.34245 -0.32632 -0.32525 -0.31936 -0.31211 -0.29867 -0.29767 -0.29654 -0.27501 -0.26959 -0.25553 -0.24848 -0.04240 -0.03701 -0.03404 -0.02118 -0.01999 -0.01920 -0.00339 -0.00099 0.00562 0.01473 0.01920 0.02781 0.03207 0.03460 0.03590 0.04356 0.04447 0.04835 0.05279 0.05365 0.05571 0.05891 0.06521 0.07023 0.07410 0.07837 0.08094 0.08343 0.08464 0.08700 0.09190 0.09488 0.10148 0.10336 0.10705 0.11011 0.11113 0.11508 0.11983 0.12185 0.12448 0.12669 0.13178 0.13360 0.13996 0.14155 0.14458 0.14654 0.14989 0.15344 0.15742 0.15933 0.16108 0.16566 0.16727 0.17003 0.17303 0.17794 0.18173 0.18347 0.18714 0.19362 0.19367 0.20052 0.20160 0.20389 0.20659 0.20855 0.21165 0.21555 0.21707 0.21892 0.22504 0.22902 0.23216 0.23320 0.23467 0.23831 0.24076 0.24355 0.24504 0.24681 0.24826 0.25448 0.25520 0.25545 0.25683 0.26362 0.26628 0.26716 0.27170 0.27607 0.27941 0.28368 0.28920 0.29135 0.29488 0.30155 0.30410 0.30719 0.31222 0.31328 0.31829 0.32190 0.32817 0.33304 0.34291 0.34536 0.34888 0.35173 0.35843 0.36226 0.36807 0.37494 0.38019 0.38713 0.39521 0.39718 0.40723 0.41366 0.41628 0.42343 0.42628 0.42821 0.43153 0.43979 0.44136 0.44806 0.45678 0.46235 0.47531 0.48851 0.49092 0.49746 0.50199 0.50863 0.51026 0.51587 0.51983 0.53026 0.53801 0.54242 0.54757 0.55264 0.55896 0.56434 0.56919 0.57204 0.58176 0.58959 0.59482 0.59662 0.59789 0.60258 0.60727 0.61467 0.62094 0.62569 0.63037 0.63397 0.63960 0.64443 0.65098 0.65236 0.65672 0.66185 0.66744 0.67330 0.67536 0.68183 0.69244 0.69516 0.69907 0.70489 0.70973 0.71134 0.71519 0.71996 0.72386 0.72967 0.73400 0.73711 0.74320 0.74362 0.74985 0.75526 0.75733 0.76218 0.76271 0.76971 0.77439 0.78400 0.78615 0.79978 0.80121 0.80849 0.81458 0.82424 0.83631 0.84378 0.85360 0.85759 0.86074 0.87230 0.88150 0.88365 0.89070 0.89210 0.90137 0.90796 0.92316 0.93025 0.94644 0.94860 0.96490 0.96679 0.98231 0.98479 0.99631 1.00446 1.00868 1.01757 1.04177 1.04621 1.05690 1.06183 1.06551 1.07987 1.08341 1.08828 1.10122 1.11153 1.11754 1.13098 1.13696 1.14334 1.14709 1.17793 1.18454 1.18925 1.21551 1.22046 1.23182 1.24424 1.24782 1.26592 1.27432 1.27854 1.30167 1.30552 1.31509 1.32353 1.34609 1.35134 1.36499 1.40374 1.43401 1.44756 1.45371 1.46362 1.46904 1.47215 1.48681 1.49857 1.50381 1.51202 1.51490 1.51907 1.53679 1.53990 1.54327 1.54874 1.55966 1.56472 1.57428 1.57661 1.58612 1.59674 1.60479 1.61250 1.61488 1.61843 1.62501 1.62923 1.64112 1.64542 1.66575 1.66804 1.68281 1.69008 1.69440 1.69983 1.70360 1.72425 1.76090 1.76723 1.77509 1.77875 1.78437 1.79522 1.79807 1.81261 1.81970 1.83053 1.83596 1.85243 1.86370 1.88490 1.88848 1.89591 1.91202 1.91884 1.92511 1.93521 1.93627 1.94868 1.95118 1.96070 1.97337 1.97950 1.98452 1.98718 1.99028 1.99391 2.00029 2.00477 2.01150 2.02640 2.03752 2.05383 2.06646 2.07810 2.08367 2.08968 2.10250 2.11226 2.11582 2.11877 2.13874 2.14788 2.15998 2.16722 2.18238 2.20075 2.20739 2.25114 2.27112 2.28124 2.28432 2.29856 2.31996 2.33491 2.33675 2.34923 2.37448 2.37797 2.38403 2.39160 2.42128 2.43183 2.43659 2.44408 2.45390 2.49326 2.51298 2.53069 2.53496 2.54395 2.57665 2.60045 2.61060 2.62314 2.63233 2.65614 2.65900 2.67868 2.68528 2.68874 2.69796 2.71676 2.72082 2.72296 2.72662 2.73656 2.73961 2.74285 2.75107 2.75401 2.76549 2.77777 2.78738 2.78839 2.81782 2.82318 2.82904 2.82974 2.84446 2.85499 2.87012 2.87643 2.88433 2.90340 2.92105 2.92643 2.93746 2.94303 2.94638 2.95678 2.96578 2.97392 2.99353 3.01970 3.02787 3.04947 3.07749 3.09861 3.10740 3.11329 3.13438 3.15864 3.19170 3.19928 3.20894 3.21394 3.23930 3.24776 3.27927 3.33684 3.36282 3.37605 3.39890 3.42203 3.43240 3.45846 3.49170 3.51176 3.53624 3.59646 3.61470 3.63064 3.66952 3.69224 3.73053 3.78184 3.79732 3.80698 3.84926 3.85991 3.86201 3.91161 3.98620 4.00253 4.01062 4.11033 4.13269 4.13742 4.14314 4.14373 4.14839 4.16264 4.17030 4.19093 4.19496 4.21724 4.21886 4.22266 4.23557 4.32994 4.37694 4.38131 4.44322 4.57215 4.57457 4.84427 4.85031 5.13245 5.14967 5.17392 5.23918 5.38908 5.46780 5.60919 5.73492 5.90182 6.75503 6.76476 7.55968 7.56166 7.67374 7.67610 7.73507 7.74727 23.53241 23.59731 23.79276 23.82043 23.88706 23.92738 23.93875 23.96305 23.97051 23.98843 23.99792 24.05017 24.06880 24.09594 24.09911 24.17564 24.18282 48.01145 48.01984 49.93241 49.98116 50.03413 289.75753 289.75959 289.87298 289.87527 289.95788 289.96951 1020.820731020 .83130 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 -0.143043 -0.141686 0.160640 -0.227487 -0.334537 0.352431 0.391927 0.378685 -0.303130 0.021848 -0.459905 -0.086287 -0.249504 -0.257362 -0.245094 -0.655947 -0.464607 -0.634173 -0.453080 -0.568845 0.401623 0.582340 0.192738 0.193075 0.179908 0.181695 0.163986 0.279722 0.178179 0.180131 0.179411 0.180417 0.168277 0.174051 0.171586 0.167324 0.169806 0.174887 -0.00000 0.5765 3.1089 -3.0831 4.4162 -172.1502 -146.6270 -154.7647 -5.7633 3.0102 -10.5739 -14.3029 11.2203 3.0826 -5.7633 3.0102 -10.5739 -17.6552 -40.2858 -42.3240 -22.1306 16.7820 11.0907 33.2101 -24.3267 -59.2116 -15.7646 -10027.3424 -3656.1735 -1401.7704 -114.5750 24.1109 -9.0475 -125.8650 57.0111 64.4430 -2275.8200 -1816.7913 -878.7045 33.3377 -16.3915 -21.3337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Bromopropylate CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7214721 RMSD=2.436e-09 Dipole=-0.1298924,1.1266024,1.3163331 Quadrupole=-10.075708,6.7854382,3.2902697,4.9812093,3.4901997,7.9336292 PG=C01 [X(C17H16Br2O3)] 0 5.3384371434 -1.8959228213 0.1188210853 0 -5.2503306532 -1.6431323392 0.7103226491 0 0.3648798843 2.5610673648 0.499294121 0 0.0567961084 1.1187764798 -2.7339368036 0 -0.4694578548 3.40015471 -1.4233091322 0 0.0236146191 1.0325394479 -1.3122955805 0 1.303917561 0.3036417888 -0.9058084891 0 -1.2673006807 0.3560253292 -0.8118552556 0 -0.0373861855 2.4803435388 -0.7539470392 0 0.1807220801 3.8348141673 1.2349219273 0 1.3017828993 -1.0403922988 -0.5355345937 0 -1.4904309649 0.1652710227 0.5573197136 0 2.5256137722 0.9805855189 -0.9902169786 0 -2.2436518166 -0.0555373386 -1.7183613598 0 2.4931297535 -1.7022223189 -0.234740217 0 -2.6633818587 -0.4259991372 1.015201426 0 3.7229053866 0.3394860956 -0.690976134 0 -3.4258415566 -0.6506975335 -1.2761365086 0 -1.253988043 3.8970339002 1.7271209411 0 1.2128428243 3.8082910167 2.3426753421 0 3.6892325669 -1.00018157 -0.310761305 0 -3.62127804 -0.8271848171 0.0877626282 0 0.3881290512 4.6415769961 0.5312765755 0 0.3732860225 -1.5932513131 -0.4762429773 0 -0.7447756735 0.4734610436 1.2780878004 0 2.5539114954 2.0221673001 -1.2899168154 0 -2.0910623989 0.0796125784 -2.7806288852 0 -0.506094529 1.8621738814 -3.0017477351 0 2.4750853711 -2.7456402326 0.0522552589 0 -2.8201112751 -0.5687731489 2.0765892625 0 4.6594617882 0.878513438 -0.7517485461 0 -4.1735311274 -0.9667722018 -1.9921797375 0 -1.4600776586 3.0649491893 2.4051588686 0 -1.409304446 4.8341178552 2.2676007485 0 -1.9583689093 3.858684879 0.8939444511 0 2.2215750414 3.7274963872 1.9318568553 0 1.0342462994 2.9652580058 3.0154663029 0 1.1460517202 4.7333152095 2.9202748263 Gaussian 16 22-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=Water) 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:5.3384,-1.8959,.1188;-5.2503,-1.6431,.7103;.3649,2.5611,.4993;.0568,1.1188,-2.7339;-.4695,3.4002,-1.4233;.0236,1.0325,-1.3123;1.3039,.3036,-.9058;-1.2673,.356,-.8119;-.0374,2.4803,-.7539;.1807,3.8348,1.2349;1.3018,-1.0404,-.5355;-1.4904,.1653,.5573;2.5256,.9806,-.9902;-2.2437,-.0555,-1.7184;2.4931,-1.7022,-.2347;-2.6634,-.426,1.0152;3.7229,.3395,-.691;-3.4258,-.6507,-1.2761;-1.254,3.897,1.7271;1.2128,3.8083,2.3427;3.6892,-1.0002,-.3108;-3.6213,-.8272,.0878;.3881,4.6416,.5313;.3733,-1.5933,-.4762;-.7448,.4735,1.2781;2.5539,2.0222,-1.2899;-2.0911,.0796,-2.7806;-.5061,1.8622,-3.0017;2.4751,-2.7456,.0523;-2.8201,-.5688,2.0766;4.6595,.8785,-.7517;-4.1735,-.9668,-1.9922;-1.4601,3.0649,2.4052;-1.4093,4.8341,2.2676;-1.9584,3.8587,.8939;2.2216,3.7275,1.9319;1.0342,2.9653,3.0155;1.1461,4.7333,2.9203; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF3 water 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 2561.1174745174 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 -0.0459331589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.608288 0.000000 6.689230 7.017864 0.000000 6.717319 6.903380 3.553716 0.000000 8.009884 7.269379 2.257563 2.683165 0.000000 6.234687 6.250176 2.394727 1.424641 2.420960 0.000000 4.708004 7.025666 2.819942 2.358349 3.605698 1.528299 0.000000 7.040824 4.709372 3.040614 2.455488 3.205800 1.540965 2.573467 0.000000 6.986623 6.806022 1.318692 2.404807 1.216875 1.552936 2.561286 2.455356 0.000000 7.790318 7.731716 1.482394 4.810827 2.770894 3.790217 4.279424 4.288128 2.416146 0.000000 4.177881 6.696689 3.862534 3.323398 4.862499 2.556192 1.394107 2.937095 3.773150 5.306499 0.000000 7.146624 4.174994 3.030740 3.759715 3.928072 2.557333 3.157257 1.400291 3.031554 4.088697 3.231782 0.000000 4.173277 8.380993 3.063550 3.025676 3.874576 2.523179 1.399257 3.848128 2.978937 4.312352 2.406003 4.380436 0.000000 8.015630 4.178407 4.309182 2.775332 3.895719 2.547410 3.657116 1.394417 3.496912 5.452917 3.865117 2.407244 4.934535 0.000000 2.873726 7.801142 4.821192 4.487732 6.018627 3.839082 2.426530 4.325538 4.915989 6.177856 1.395637 4.470307 2.787339 5.229704 0.000000 8.184942 2.875181 4.284752 4.882800 5.039751 3.842464 4.467899 2.428732 4.297972 5.127547 4.301720 1.391068 5.738106 2.790301 5.457171 0.000000 2.874503 9.295880 4.198631 4.268646 5.242129 3.814592 2.428773 4.991697 4.327474 5.336053 2.791068 5.363531 1.390705 6.067237 2.426741 6.654448 0.000000 8.961533 2.873971 5.276093 4.169531 5.017098 3.838404 4.839269 2.426592 4.643030 6.279533 4.801123 2.788042 6.177593 1.395475 6.101183 2.425297 7.240681 0.000000 8.922166 6.906379 2.431686 5.416448 3.284446 4.367568 5.136893 4.357215 3.105291 1.518066 6.002479 3.917958 5.493176 5.336066 7.017226 4.602373 6.578207 5.866717 0.000000 7.382690 8.611342 2.381735 5.860198 4.144798 4.741084 4.779488 5.293422 3.593826 1.514297 5.639302 4.875118 4.563711 6.585480 6.216749 5.892072 5.247482 7.382125 2.544020 0.000000 1.925297 9.020631 4.938624 4.853489 6.155926 4.309499 2.782762 5.163101 5.118413 6.170573 2.398344 5.379662 2.395643 6.170317 1.388993 6.514873 1.392985 7.188767 7.250594 6.024503 0.000000 9.023284 1.925400 5.247768 5.027622 5.485226 4.324810 5.150097 2.783973 4.948990 6.124166 4.966939 2.397074 6.497257 2.399037 6.185118 1.392357 7.476937 1.389087 5.532612 7.066894 7.323409 0.000000 8.210638 8.445227 2.080885 4.814719 2.469208 4.069002 4.660640 4.786481 2.550254 1.090413 5.853001 4.854584 4.504070 5.835240 6.727674 5.935169 5.578765 6.769142 2.163547 2.157703 6.590581 6.795543 0.000000 5.009834 5.747651 4.267330 3.542943 5.151821 2.777774 2.156109 2.569794 4.103650 5.694652 1.082255 2.762986 3.394307 3.279601 2.136337 3.578860 3.873181 3.995198 6.135639 6.150432 3.372628 4.106276 6.315726 0.000000 6.630487 5.010225 2.489168 4.141895 3.992353 2.759181 2.999231 2.157472 2.942302 3.486704 3.125601 1.081892 4.012210 3.391928 4.184050 2.135225 4.884192 3.869872 3.490241 4.010824 4.935230 3.373843 4.383422 2.932412 0.000000 5.008948 8.851078 2.878115 3.022730 3.325268 2.717033 2.159480 4.195978 2.685519 3.910566 3.393551 4.818408 1.084211 5.245668 3.871456 6.207031 2.134641 6.549950 5.207470 4.264320 3.373765 6.939004 3.855991 4.299819 4.458080 0.000000 8.216265 5.013539 4.790320 2.386491 3.936740 2.745165 3.884717 2.151989 3.753470 5.948713 4.219746 3.392639 5.032994 1.081648 5.538168 3.871888 6.183559 2.139740 5.966004 7.146123 6.377932 3.375131 6.158460 3.765857 4.294274 5.250859 0.000000 7.617072 6.969535 3.674826 0.970159 2.204132 1.955284 3.177755 2.764697 2.377904 4.723600 4.216102 4.063909 3.743622 2.888564 5.418173 5.101520 5.053977 4.221040 5.202134 5.941799 5.747630 5.146075 4.583337 4.369376 4.505828 3.509929 2.395525 0.000000 2.987513 7.831387 5.728347 5.342725 6.972691 4.705991 3.404062 4.936848 5.854347 7.068605 2.151745 4.945080 3.869633 5.712987 1.082318 5.719427 3.409905 6.401121 7.799762 7.056436 2.156979 6.391195 7.691282 2.454561 4.715165 4.953749 6.070996 6.280630 0.000000 8.494474 2.987792 4.735814 5.853681 5.790272 4.704840 5.163663 3.407284 5.005258 5.394904 4.902614 2.148267 6.354730 3.872643 5.904022 1.082355 7.162082 3.407989 4.745345 5.957702 6.946734 2.159647 6.310986 4.214771 2.455784 6.850289 4.954239 6.087174 6.072544 0.000000 2.986033 10.329585 4.779072 5.017104 5.754606 4.672153 3.407916 5.950052 4.962484 5.722384 3.873365 6.327998 2.149557 7.032764 3.408884 7.645123 1.082304 8.245338 7.086970 5.480715 2.159933 8.496166 5.835331 4.955485 5.787062 2.455791 7.093953 5.719533 4.307251 8.126386 0.000000 9.787604 2.986717 6.265003 4.774451 5.754461 4.698460 5.726831 3.404282 5.524810 7.240783 5.666242 3.870465 7.048026 2.151688 6.933531 3.408420 8.108832 1.082433 6.783328 8.402691 8.040606 2.156532 7.657033 4.833641 4.952301 7.394959 2.460335 4.740491 7.179707 4.306394 9.108541 0.000000 8.721089 6.277302 2.686389 5.700772 3.968735 4.489042 5.121230 4.210061 3.513654 2.157399 5.755813 3.438541 5.635502 5.230186 6.732224 3.945459 6.624010 5.587682 1.092965 2.775061 7.100486 5.018946 3.068071 5.776031 2.915091 5.554556 6.016874 5.620622 7.401663 3.893788 7.224633 6.553945 0.000000 9.769479 7.689822 3.382513 6.400671 4.069690 5.414879 6.160951 5.436591 4.068435 2.143179 7.051059 4.972904 6.398958 6.363392 8.013392 5.550680 7.436025 6.834303 1.092871 2.816667 8.165910 6.457156 2.506524 7.212308 4.520626 6.022464 6.968123 6.116721 8.800510 5.587315 7.848134 7.709540 1.775235 0.000000 9.325219 6.414103 2.690176 4.972877 2.792270 4.096688 5.149753 3.956760 2.881934 2.166228 6.055820 3.738126 5.651515 4.714516 7.212036 4.343992 6.868305 5.215099 1.091699 3.486824 7.546874 5.037119 2.500100 6.085855 3.616644 5.338794 5.272711 4.612112 7.998817 4.663007 7.442137 6.043318 1.778224 1.771969 0.000000 6.680178 9.282520 2.619181 5.767263 4.313461 4.755875 4.540619 5.573780 3.724492 2.159240 5.446724 5.325203 4.021999 6.897368 5.852327 6.477236 4.540029 7.832823 3.485713 1.092172 5.434546 7.634444 2.481671 6.125804 4.451449 3.660385 7.356182 5.938018 6.745270 6.625517 4.611045 8.850514 3.770617 3.810593 4.308875 0.000000 7.109690 8.126922 2.634871 6.117233 4.706696 4.846267 4.746927 5.172389 3.948673 2.157538 5.359703 4.500712 4.712600 6.502226 5.871759 5.401309 5.278379 7.168359 2.786406 1.093274 5.816997 6.680418 3.065732 5.780044 3.520292 4.662095 7.189522 6.308432 6.593254 5.312903 5.629263 8.225468 2.569838 3.165893 3.775555 1.779035 0.000000 8.328928 9.298208 3.345151 6.798638 4.822231 5.733259 5.855411 6.238087 4.469487 2.139995 6.730718 5.779414 5.592684 7.479314 7.292797 6.690263 6.243960 8.215818 2.807699 1.092590 7.055519 7.853007 2.508022 7.222115 4.941494 5.201741 8.039662 6.785528 8.119522 6.674908 6.378660 9.215268 3.136989 2.639316 3.808992 1.773525 1.774144 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:-5.3552,-1.8418,-.5745;5.2528,-1.8831,-.6431;-.245,2.4692,-.357;-.1387,.7648,2.7595;.5162,3.1252,1.6646;-.0374,.7911,1.3387;-1.316,.1384,.8145;1.2571,.1154,.8465;.0921,2.276,.9032;.0113,3.7909,-.9773;-1.3335,-1.1713,.3369;1.5425,.0273,-.5215;-2.5208,.8454,.8958;2.1753,-.3982,1.7617;-2.5266,-1.7684,-.0725;2.7195,-.563,-.97;-3.7194,.269,.4893;3.3607,-.9939,1.329;1.4698,3.846,-1.3946;-.9649,3.8859,-2.1311;-3.7047,-1.0366,.0037;3.6185,-1.0674,-.034;-.2079,4.5453,-.2211;-.4192,-1.7472,.2768;.8425,.4157,-1.2493;-2.5345,1.8601,1.2773;1.974,-.3433,2.8231;.431,1.466,3.113;-2.5238,-2.7857,-.442;2.9246,-.6258,-2.0309;-4.6422,.8312,.5494;4.0627,-1.3899,2.0515;1.6857,3.0644,-2.1274;1.6782,4.8177,-1.8493;2.1306,3.7188,-.535;-1.9947,3.8051,-1.7762;-.777,3.0939,-2.8609;-.8435,4.8514,-2.6279; 0.2345784 0.0831252 0.0699442 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= 1.22D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.71D-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= 638 636 636 638 638 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.72147206911 -6031.72147207 1 6.021778813477e+03 -1.948572942438e+04 4.871147752399e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323742588 LenY= 11323308966 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 4.9441 250.77 0.1031 0.000 105 107 0.16804 105 109 0.10236 106 107 0.61933 106 110 -0.11628 -6031.53978067 2 Singlet-A 4.9740 249.26 0.0062 0.000 103 107 0.14806 103 108 0.10829 104 107 0.27058 104 108 -0.10117 105 110 -0.16364 106 108 0.39904 106 109 0.40415 3 Singlet-A 5.0959 243.30 0.1089 0.000 103 107 -0.17626 103 108 0.16171 104 107 -0.11458 104 108 -0.15896 104 109 0.17493 105 107 0.19418 105 108 0.25065 105 109 0.29816 106 107 -0.24569 106 108 0.18252 106 110 -0.23876 4 Singlet-A 5.1988 238.49 0.0874 0.000 105 107 0.37737 105 109 -0.17600 105 111 0.21559 105 112 0.14978 106 108 0.22554 106 109 -0.27309 106 111 0.24382 106 112 0.17309 5 Singlet-A 5.2299 237.07 0.0010 0.000 105 110 0.10574 105 111 0.19704 105 112 -0.31011 106 108 0.10687 106 110 -0.12077 106 111 -0.34584 106 112 0.42409 6 Singlet-A 5.2646 235.51 0.0447 0.000 105 107 -0.24664 105 108 -0.19302 105 109 0.13739 105 111 -0.16949 106 108 0.40790 106 109 -0.33561 106 112 -0.19184 7 Singlet-A 5.3022 233.84 0.0340 0.000 105 107 0.43105 105 111 -0.28721 105 112 -0.18686 106 110 0.13981 106 111 -0.31778 106 112 -0.18007 8 Singlet-A 5.4639 226.92 0.1493 0.000 104 107 0.12915 105 107 -0.11332 105 108 0.55462 105 109 -0.26507 106 108 0.10270 106 109 -0.11318 106 110 0.12795 9 Singlet-A 5.5536 223.25 0.0674 0.000 104 107 0.24479 105 109 0.41008 105 110 -0.17410 106 108 -0.12591 106 109 -0.12839 106 110 0.40409 106 112 0.14303 10 Singlet-A 5.5620 222.91 0.0654 0.000 103 107 -0.15386 104 107 0.36898 104 108 -0.11734 105 108 -0.12675 105 109 -0.17932 105 110 -0.30467 106 108 -0.16288 106 109 -0.21627 106 110 -0.25800 PT14353.900S 2024-08-22T06:46:13.000 -482.83444 -482.83409 -62.48729 -62.48693 -56.30758 -56.30722 -56.30382 -56.30367 -56.30345 -56.30332 -19.18144 -19.14177 -19.13432 -10.32272 -10.27032 -10.23939 -10.23847 -10.23715 -10.19999 -10.19988 -10.19161 -10.19123 -10.19114 -10.19097 -10.18948 -10.18873 -10.18782 -10.18745 -10.15933 -10.15913 -8.69695 -8.69658 -6.52816 -6.52778 -6.51558 -6.51524 -6.51522 -6.51489 -2.63912 -2.63875 -2.63555 -2.63531 -2.63517 -2.63494 -2.62531 -2.62530 -2.62495 -2.62495 -1.12841 -1.05587 -1.03442 -0.88903 -0.88337 -0.83214 -0.81224 -0.80466 -0.77120 -0.76643 -0.76464 -0.73586 -0.69776 -0.69450 -0.64285 -0.63034 -0.62476 -0.60783 -0.58908 -0.56430 -0.56055 -0.53516 -0.52554 -0.49728 -0.48631 -0.47824 -0.47515 -0.46667 -0.46419 -0.45528 -0.44136 -0.43844 -0.43703 -0.42915 -0.41984 -0.40476 -0.39847 -0.39471 -0.39267 -0.38704 -0.37721 -0.37053 -0.36490 -0.36322 -0.36000 -0.35518 -0.34245 -0.32632 -0.32525 -0.31936 -0.31211 -0.29867 -0.29767 -0.29654 -0.27501 -0.26959 -0.25553 -0.24848 -0.04240 -0.03701 -0.03404 -0.02118 -0.01999 -0.01920 -0.00339 -0.00099 0.00562 0.01473 0.01920 0.02781 0.03207 0.03460 0.03590 0.04356 0.04447 0.04835 0.05279 0.05365 0.05571 0.05891 0.06521 0.07023 0.07410 0.07837 0.08094 0.08343 0.08464 0.08700 0.09190 0.09488 0.10148 0.10336 0.10705 0.11011 0.11113 0.11508 0.11983 0.12185 0.12448 0.12669 0.13178 0.13360 0.13996 0.14155 0.14458 0.14654 0.14989 0.15344 0.15742 0.15933 0.16108 0.16566 0.16727 0.17003 0.17303 0.17794 0.18173 0.18347 0.18714 0.19362 0.19367 0.20052 0.20160 0.20389 0.20659 0.20855 0.21165 0.21555 0.21707 0.21892 0.22504 0.22902 0.23216 0.23320 0.23467 0.23831 0.24076 0.24355 0.24504 0.24681 0.24826 0.25448 0.25520 0.25545 0.25683 0.26362 0.26628 0.26716 0.27170 0.27607 0.27941 0.28368 0.28920 0.29135 0.29488 0.30155 0.30410 0.30719 0.31222 0.31328 0.31829 0.32190 0.32817 0.33304 0.34291 0.34536 0.34888 0.35173 0.35843 0.36226 0.36807 0.37494 0.38019 0.38713 0.39521 0.39718 0.40723 0.41366 0.41628 0.42343 0.42628 0.42821 0.43153 0.43979 0.44136 0.44806 0.45678 0.46235 0.47531 0.48851 0.49092 0.49746 0.50199 0.50863 0.51026 0.51587 0.51983 0.53026 0.53801 0.54242 0.54757 0.55264 0.55896 0.56434 0.56919 0.57204 0.58176 0.58959 0.59482 0.59662 0.59789 0.60258 0.60727 0.61467 0.62094 0.62569 0.63037 0.63397 0.63960 0.64443 0.65098 0.65236 0.65672 0.66185 0.66744 0.67330 0.67536 0.68183 0.69244 0.69516 0.69907 0.70489 0.70973 0.71134 0.71519 0.71996 0.72386 0.72967 0.73400 0.73711 0.74320 0.74362 0.74985 0.75526 0.75733 0.76218 0.76271 0.76971 0.77439 0.78400 0.78615 0.79978 0.80121 0.80849 0.81458 0.82424 0.83631 0.84378 0.85360 0.85759 0.86074 0.87230 0.88150 0.88365 0.89070 0.89210 0.90137 0.90796 0.92316 0.93025 0.94644 0.94860 0.96490 0.96679 0.98231 0.98479 0.99631 1.00446 1.00868 1.01757 1.04177 1.04621 1.05690 1.06183 1.06551 1.07987 1.08341 1.08828 1.10122 1.11153 1.11754 1.13098 1.13696 1.14334 1.14709 1.17793 1.18454 1.18925 1.21551 1.22046 1.23182 1.24424 1.24782 1.26592 1.27432 1.27854 1.30167 1.30552 1.31509 1.32353 1.34609 1.35134 1.36499 1.40374 1.43401 1.44756 1.45371 1.46362 1.46904 1.47215 1.48681 1.49857 1.50381 1.51202 1.51490 1.51907 1.53679 1.53990 1.54327 1.54874 1.55966 1.56472 1.57428 1.57661 1.58612 1.59674 1.60479 1.61250 1.61488 1.61843 1.62501 1.62923 1.64112 1.64542 1.66575 1.66804 1.68281 1.69008 1.69440 1.69983 1.70360 1.72425 1.76090 1.76723 1.77509 1.77875 1.78437 1.79522 1.79807 1.81261 1.81970 1.83053 1.83596 1.85243 1.86370 1.88490 1.88848 1.89591 1.91202 1.91884 1.92511 1.93521 1.93627 1.94868 1.95118 1.96070 1.97337 1.97950 1.98452 1.98718 1.99028 1.99391 2.00029 2.00477 2.01150 2.02640 2.03752 2.05383 2.06646 2.07810 2.08367 2.08968 2.10250 2.11226 2.11582 2.11877 2.13874 2.14788 2.15998 2.16722 2.18238 2.20075 2.20739 2.25114 2.27112 2.28124 2.28432 2.29856 2.31996 2.33491 2.33675 2.34923 2.37448 2.37797 2.38403 2.39160 2.42128 2.43183 2.43659 2.44408 2.45390 2.49326 2.51298 2.53069 2.53496 2.54395 2.57665 2.60045 2.61060 2.62314 2.63233 2.65614 2.65900 2.67868 2.68528 2.68874 2.69796 2.71676 2.72082 2.72296 2.72662 2.73656 2.73961 2.74285 2.75107 2.75401 2.76549 2.77777 2.78738 2.78839 2.81782 2.82318 2.82904 2.82974 2.84446 2.85499 2.87012 2.87643 2.88433 2.90340 2.92105 2.92643 2.93746 2.94303 2.94638 2.95678 2.96578 2.97392 2.99353 3.01970 3.02787 3.04947 3.07749 3.09861 3.10740 3.11329 3.13438 3.15864 3.19170 3.19928 3.20894 3.21394 3.23930 3.24776 3.27927 3.33684 3.36282 3.37605 3.39890 3.42203 3.43240 3.45846 3.49170 3.51176 3.53624 3.59646 3.61470 3.63064 3.66952 3.69224 3.73053 3.78184 3.79732 3.80698 3.84926 3.85991 3.86201 3.91161 3.98620 4.00253 4.01062 4.11033 4.13269 4.13742 4.14314 4.14373 4.14839 4.16264 4.17030 4.19093 4.19496 4.21724 4.21886 4.22266 4.23557 4.32994 4.37694 4.38131 4.44322 4.57215 4.57457 4.84427 4.85031 5.13245 5.14967 5.17392 5.23918 5.38908 5.46780 5.60919 5.73492 5.90182 6.75503 6.76476 7.55968 7.56166 7.67374 7.67610 7.73507 7.74727 23.53241 23.59731 23.79276 23.82043 23.88706 23.92738 23.93875 23.96305 23.97051 23.98843 23.99792 24.05017 24.06880 24.09594 24.09911 24.17564 24.18282 48.01145 48.01984 49.93241 49.98116 50.03413 289.75753 289.75959 289.87298 289.87527 289.95788 289.96951 1020.820731020 .83130 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 -0.143043 -0.141686 0.160640 -0.227487 -0.334537 0.352431 0.391927 0.378685 -0.303130 0.021848 -0.459905 -0.086287 -0.249504 -0.257362 -0.245094 -0.655947 -0.464607 -0.634173 -0.453080 -0.568845 0.401623 0.582340 0.192738 0.193075 0.179908 0.181695 0.163986 0.279722 0.178179 0.180131 0.179411 0.180417 0.168277 0.174051 0.171586 0.167324 0.169806 0.174887 -0.00000 0.5765 3.1089 -3.0831 4.4162 -172.1502 -146.6270 -154.7647 -5.7633 3.0102 -10.5739 -14.3029 11.2203 3.0826 -5.7633 3.0102 -10.5739 -17.6552 -40.2858 -42.3240 -22.1306 16.7820 11.0907 33.2101 -24.3267 -59.2116 -15.7646 -10027.3424 -3656.1735 -1401.7704 -114.5750 24.1109 -9.0475 -125.8650 57.0111 64.4430 -2275.8200 -1816.7913 -878.7045 33.3377 -16.3915 -21.3337 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Bromopropylate CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7214721 RMSD=2.101e-09 PG=C01 [X(C17H16Br2O3)] 0 5.3384371434 -1.8959228213 0.1188210853 0 -5.2503306532 -1.6431323392 0.7103226491 0 0.3648798843 2.5610673648 0.499294121 0 0.0567961084 1.1187764798 -2.7339368036 0 -0.4694578548 3.40015471 -1.4233091322 0 0.0236146191 1.0325394479 -1.3122955805 0 1.303917561 0.3036417888 -0.9058084891 0 -1.2673006807 0.3560253292 -0.8118552556 0 -0.0373861855 2.4803435388 -0.7539470392 0 0.1807220801 3.8348141673 1.2349219273 0 1.3017828993 -1.0403922988 -0.5355345937 0 -1.4904309649 0.1652710227 0.5573197136 0 2.5256137722 0.9805855189 -0.9902169786 0 -2.2436518166 -0.0555373386 -1.7183613598 0 2.4931297535 -1.7022223189 -0.234740217 0 -2.6633818587 -0.4259991372 1.015201426 0 3.7229053866 0.3394860956 -0.690976134 0 -3.4258415566 -0.6506975335 -1.2761365086 0 -1.253988043 3.8970339002 1.7271209411 0 1.2128428243 3.8082910167 2.3426753421 0 3.6892325669 -1.00018157 -0.310761305 0 -3.62127804 -0.8271848171 0.0877626282 0 0.3881290512 4.6415769961 0.5312765755 0 0.3732860225 -1.5932513131 -0.4762429773 0 -0.7447756735 0.4734610436 1.2780878004 0 2.5539114954 2.0221673001 -1.2899168154 0 -2.0910623989 0.0796125784 -2.7806288852 0 -0.506094529 1.8621738814 -3.0017477351 0 2.4750853711 -2.7456402326 0.0522552589 0 -2.8201112751 -0.5687731489 2.0765892625 0 4.6594617882 0.878513438 -0.7517485461 0 -4.1735311274 -0.9667722018 -1.9921797375 0 -1.4600776586 3.0649491893 2.4051588686 0 -1.409304446 4.8341178552 2.2676007485 0 -1.9583689093 3.858684879 0.8939444511 0 2.2215750414 3.7274963872 1.9318568553 0 1.0342462994 2.9652580058 3.0154663029 0 1.1460517202 4.7333152095 2.9202748263 Gaussian 16 22-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=Water) 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:5.3384,-1.8959,.1188;-5.2503,-1.6431,.7103;.3649,2.5611,.4993;.0568,1.1188,-2.7339;-.4695,3.4002,-1.4233;.0236,1.0325,-1.3123;1.3039,.3036,-.9058;-1.2673,.356,-.8119;-.0374,2.4803,-.7539;.1807,3.8348,1.2349;1.3018,-1.0404,-.5355;-1.4904,.1653,.5573;2.5256,.9806,-.9902;-2.2437,-.0555,-1.7184;2.4931,-1.7022,-.2347;-2.6634,-.426,1.0152;3.7229,.3395,-.691;-3.4258,-.6507,-1.2761;-1.254,3.897,1.7271;1.2128,3.8083,2.3427;3.6892,-1.0002,-.3108;-3.6213,-.8272,.0878;.3881,4.6416,.5313;.3733,-1.5933,-.4762;-.7448,.4735,1.2781;2.5539,2.0222,-1.2899;-2.0911,.0796,-2.7806;-.5061,1.8622,-3.0017;2.4751,-2.7456,.0523;-2.8201,-.5688,2.0766;4.6595,.8785,-.7517;-4.1735,-.9668,-1.9922;-1.4601,3.0649,2.4052;-1.4093,4.8341,2.2676;-1.9584,3.8587,.8939;2.2216,3.7275,1.9319;1.0342,2.9653,3.0155;1.1461,4.7333,2.9203; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bromopropylate CONF3 water 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 2561.1174745174 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 -0.0459331589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.608288 0.000000 6.689230 7.017864 0.000000 6.717319 6.903380 3.553716 0.000000 8.009884 7.269379 2.257563 2.683165 0.000000 6.234687 6.250176 2.394727 1.424641 2.420960 0.000000 4.708004 7.025666 2.819942 2.358349 3.605698 1.528299 0.000000 7.040824 4.709372 3.040614 2.455488 3.205800 1.540965 2.573467 0.000000 6.986623 6.806022 1.318692 2.404807 1.216875 1.552936 2.561286 2.455356 0.000000 7.790318 7.731716 1.482394 4.810827 2.770894 3.790217 4.279424 4.288128 2.416146 0.000000 4.177881 6.696689 3.862534 3.323398 4.862499 2.556192 1.394107 2.937095 3.773150 5.306499 0.000000 7.146624 4.174994 3.030740 3.759715 3.928072 2.557333 3.157257 1.400291 3.031554 4.088697 3.231782 0.000000 4.173277 8.380993 3.063550 3.025676 3.874576 2.523179 1.399257 3.848128 2.978937 4.312352 2.406003 4.380436 0.000000 8.015630 4.178407 4.309182 2.775332 3.895719 2.547410 3.657116 1.394417 3.496912 5.452917 3.865117 2.407244 4.934535 0.000000 2.873726 7.801142 4.821192 4.487732 6.018627 3.839082 2.426530 4.325538 4.915989 6.177856 1.395637 4.470307 2.787339 5.229704 0.000000 8.184942 2.875181 4.284752 4.882800 5.039751 3.842464 4.467899 2.428732 4.297972 5.127547 4.301720 1.391068 5.738106 2.790301 5.457171 0.000000 2.874503 9.295880 4.198631 4.268646 5.242129 3.814592 2.428773 4.991697 4.327474 5.336053 2.791068 5.363531 1.390705 6.067237 2.426741 6.654448 0.000000 8.961533 2.873971 5.276093 4.169531 5.017098 3.838404 4.839269 2.426592 4.643030 6.279533 4.801123 2.788042 6.177593 1.395475 6.101183 2.425297 7.240681 0.000000 8.922166 6.906379 2.431686 5.416448 3.284446 4.367568 5.136893 4.357215 3.105291 1.518066 6.002479 3.917958 5.493176 5.336066 7.017226 4.602373 6.578207 5.866717 0.000000 7.382690 8.611342 2.381735 5.860198 4.144798 4.741084 4.779488 5.293422 3.593826 1.514297 5.639302 4.875118 4.563711 6.585480 6.216749 5.892072 5.247482 7.382125 2.544020 0.000000 1.925297 9.020631 4.938624 4.853489 6.155926 4.309499 2.782762 5.163101 5.118413 6.170573 2.398344 5.379662 2.395643 6.170317 1.388993 6.514873 1.392985 7.188767 7.250594 6.024503 0.000000 9.023284 1.925400 5.247768 5.027622 5.485226 4.324810 5.150097 2.783973 4.948990 6.124166 4.966939 2.397074 6.497257 2.399037 6.185118 1.392357 7.476937 1.389087 5.532612 7.066894 7.323409 0.000000 8.210638 8.445227 2.080885 4.814719 2.469208 4.069002 4.660640 4.786481 2.550254 1.090413 5.853001 4.854584 4.504070 5.835240 6.727674 5.935169 5.578765 6.769142 2.163547 2.157703 6.590581 6.795543 0.000000 5.009834 5.747651 4.267330 3.542943 5.151821 2.777774 2.156109 2.569794 4.103650 5.694652 1.082255 2.762986 3.394307 3.279601 2.136337 3.578860 3.873181 3.995198 6.135639 6.150432 3.372628 4.106276 6.315726 0.000000 6.630487 5.010225 2.489168 4.141895 3.992353 2.759181 2.999231 2.157472 2.942302 3.486704 3.125601 1.081892 4.012210 3.391928 4.184050 2.135225 4.884192 3.869872 3.490241 4.010824 4.935230 3.373843 4.383422 2.932412 0.000000 5.008948 8.851078 2.878115 3.022730 3.325268 2.717033 2.159480 4.195978 2.685519 3.910566 3.393551 4.818408 1.084211 5.245668 3.871456 6.207031 2.134641 6.549950 5.207470 4.264320 3.373765 6.939004 3.855991 4.299819 4.458080 0.000000 8.216265 5.013539 4.790320 2.386491 3.936740 2.745165 3.884717 2.151989 3.753470 5.948713 4.219746 3.392639 5.032994 1.081648 5.538168 3.871888 6.183559 2.139740 5.966004 7.146123 6.377932 3.375131 6.158460 3.765857 4.294274 5.250859 0.000000 7.617072 6.969535 3.674826 0.970159 2.204132 1.955284 3.177755 2.764697 2.377904 4.723600 4.216102 4.063909 3.743622 2.888564 5.418173 5.101520 5.053977 4.221040 5.202134 5.941799 5.747630 5.146075 4.583337 4.369376 4.505828 3.509929 2.395525 0.000000 2.987513 7.831387 5.728347 5.342725 6.972691 4.705991 3.404062 4.936848 5.854347 7.068605 2.151745 4.945080 3.869633 5.712987 1.082318 5.719427 3.409905 6.401121 7.799762 7.056436 2.156979 6.391195 7.691282 2.454561 4.715165 4.953749 6.070996 6.280630 0.000000 8.494474 2.987792 4.735814 5.853681 5.790272 4.704840 5.163663 3.407284 5.005258 5.394904 4.902614 2.148267 6.354730 3.872643 5.904022 1.082355 7.162082 3.407989 4.745345 5.957702 6.946734 2.159647 6.310986 4.214771 2.455784 6.850289 4.954239 6.087174 6.072544 0.000000 2.986033 10.329585 4.779072 5.017104 5.754606 4.672153 3.407916 5.950052 4.962484 5.722384 3.873365 6.327998 2.149557 7.032764 3.408884 7.645123 1.082304 8.245338 7.086970 5.480715 2.159933 8.496166 5.835331 4.955485 5.787062 2.455791 7.093953 5.719533 4.307251 8.126386 0.000000 9.787604 2.986717 6.265003 4.774451 5.754461 4.698460 5.726831 3.404282 5.524810 7.240783 5.666242 3.870465 7.048026 2.151688 6.933531 3.408420 8.108832 1.082433 6.783328 8.402691 8.040606 2.156532 7.657033 4.833641 4.952301 7.394959 2.460335 4.740491 7.179707 4.306394 9.108541 0.000000 8.721089 6.277302 2.686389 5.700772 3.968735 4.489042 5.121230 4.210061 3.513654 2.157399 5.755813 3.438541 5.635502 5.230186 6.732224 3.945459 6.624010 5.587682 1.092965 2.775061 7.100486 5.018946 3.068071 5.776031 2.915091 5.554556 6.016874 5.620622 7.401663 3.893788 7.224633 6.553945 0.000000 9.769479 7.689822 3.382513 6.400671 4.069690 5.414879 6.160951 5.436591 4.068435 2.143179 7.051059 4.972904 6.398958 6.363392 8.013392 5.550680 7.436025 6.834303 1.092871 2.816667 8.165910 6.457156 2.506524 7.212308 4.520626 6.022464 6.968123 6.116721 8.800510 5.587315 7.848134 7.709540 1.775235 0.000000 9.325219 6.414103 2.690176 4.972877 2.792270 4.096688 5.149753 3.956760 2.881934 2.166228 6.055820 3.738126 5.651515 4.714516 7.212036 4.343992 6.868305 5.215099 1.091699 3.486824 7.546874 5.037119 2.500100 6.085855 3.616644 5.338794 5.272711 4.612112 7.998817 4.663007 7.442137 6.043318 1.778224 1.771969 0.000000 6.680178 9.282520 2.619181 5.767263 4.313461 4.755875 4.540619 5.573780 3.724492 2.159240 5.446724 5.325203 4.021999 6.897368 5.852327 6.477236 4.540029 7.832823 3.485713 1.092172 5.434546 7.634444 2.481671 6.125804 4.451449 3.660385 7.356182 5.938018 6.745270 6.625517 4.611045 8.850514 3.770617 3.810593 4.308875 0.000000 7.109690 8.126922 2.634871 6.117233 4.706696 4.846267 4.746927 5.172389 3.948673 2.157538 5.359703 4.500712 4.712600 6.502226 5.871759 5.401309 5.278379 7.168359 2.786406 1.093274 5.816997 6.680418 3.065732 5.780044 3.520292 4.662095 7.189522 6.308432 6.593254 5.312903 5.629263 8.225468 2.569838 3.165893 3.775555 1.779035 0.000000 8.328928 9.298208 3.345151 6.798638 4.822231 5.733259 5.855411 6.238087 4.469487 2.139995 6.730718 5.779414 5.592684 7.479314 7.292797 6.690263 6.243960 8.215818 2.807699 1.092590 7.055519 7.853007 2.508022 7.222115 4.941494 5.201741 8.039662 6.785528 8.119522 6.674908 6.378660 9.215268 3.136989 2.639316 3.808992 1.773525 1.774144 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:-5.3552,-1.8418,-.5745;5.2528,-1.8831,-.6431;-.245,2.4692,-.357;-.1387,.7648,2.7595;.5162,3.1252,1.6646;-.0374,.7911,1.3387;-1.316,.1384,.8145;1.2571,.1154,.8465;.0921,2.276,.9032;.0113,3.7909,-.9773;-1.3335,-1.1713,.3369;1.5425,.0273,-.5215;-2.5208,.8454,.8958;2.1753,-.3982,1.7617;-2.5266,-1.7684,-.0725;2.7195,-.563,-.97;-3.7194,.269,.4893;3.3607,-.9939,1.329;1.4698,3.846,-1.3946;-.9649,3.8859,-2.1311;-3.7047,-1.0366,.0037;3.6185,-1.0674,-.034;-.2079,4.5453,-.2211;-.4192,-1.7472,.2768;.8425,.4157,-1.2493;-2.5345,1.8601,1.2773;1.974,-.3433,2.8231;.431,1.466,3.113;-2.5238,-2.7857,-.442;2.9246,-.6258,-2.0309;-4.6422,.8312,.5494;4.0627,-1.3899,2.0515;1.6857,3.0644,-2.1274;1.6782,4.8177,-1.8493;2.1306,3.7188,-.535;-1.9947,3.8051,-1.7762;-.777,3.0939,-2.8609;-.8435,4.8514,-2.6279; 0.2345784 0.0831252 0.0699442 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= 1.57D-06 NBF= 1054 NBsUse= 1047 1.00D-06 EigRej= 9.80D-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= 1146 1143 1143 1143 1146 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.72624205221 -6031.78661624994 -0.060374197734 -6031.78659678236 0.000019467585 -6031.78689509815 -0.000298315790 -6031.78693619764 -0.000041099494 -6031.78693986611 -0.000003668472 -6031.78694023550 -0.000000369388 -6031.78694026086 -0.000000025355 -6031.78694026213 -0.000000001273 -6031.78694026270 -0.000000000566 -6031.78694026189 0.000000000809 -6031.78694026 11 6.021560340857e+03 -1.948591207717e+04 4.871483409617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321768364 LenY= 11320351074 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. PT12903S 2024-08-22T07:13:12.000 -482.83216 -482.83178 -62.48518 -62.48480 -56.30528 -56.30489 -56.30167 -56.30153 -56.30129 -56.30115 -19.18017 -19.14087 -19.13201 -10.31867 -10.26771 -10.23773 -10.23670 -10.23523 -10.19826 -10.19804 -10.18988 -10.18950 -10.18931 -10.18914 -10.18788 -10.18710 -10.18606 -10.18568 -10.15789 -10.15765 -8.69626 -8.69588 -6.52638 -6.52599 -6.51543 -6.51504 -6.51504 -6.51466 -2.63755 -2.63716 -2.63443 -2.63415 -2.63404 -2.63376 -2.62534 -2.62534 -2.62497 -2.62497 -1.12398 -1.05239 -1.03051 -0.88671 -0.88101 -0.82984 -0.81014 -0.80280 -0.76932 -0.76461 -0.76276 -0.73403 -0.69603 -0.69336 -0.64062 -0.62850 -0.62286 -0.60604 -0.58719 -0.56276 -0.55845 -0.53315 -0.52339 -0.49525 -0.48453 -0.47634 -0.47323 -0.46522 -0.46280 -0.45415 -0.43955 -0.43686 -0.43532 -0.42744 -0.41852 -0.40409 -0.39803 -0.39419 -0.39192 -0.38608 -0.37566 -0.36878 -0.36416 -0.36151 -0.35877 -0.35357 -0.34161 -0.32564 -0.32496 -0.31884 -0.31122 -0.29811 -0.29751 -0.29595 -0.27459 -0.26914 -0.25510 -0.24786 -0.04184 -0.03707 -0.03407 -0.02148 -0.01908 -0.01818 -0.00229 -0.00140 0.00503 0.01388 0.01792 0.02708 0.03125 0.03337 0.03482 0.04272 0.04363 0.04760 0.05179 0.05250 0.05451 0.05783 0.06416 0.06862 0.07277 0.07721 0.07911 0.08177 0.08306 0.08616 0.09034 0.09389 0.09903 0.10106 0.10495 0.10822 0.10947 0.11311 0.11677 0.11942 0.12211 0.12392 0.12871 0.13127 0.13675 0.13805 0.14094 0.14252 0.14587 0.15062 0.15334 0.15543 0.15684 0.16151 0.16263 0.16672 0.16881 0.17428 0.17573 0.17829 0.18096 0.18909 0.18968 0.19422 0.19590 0.19684 0.20070 0.20211 0.20519 0.20733 0.21044 0.21473 0.21676 0.21961 0.22458 0.22610 0.22867 0.23082 0.23305 0.23432 0.23774 0.23844 0.23901 0.24177 0.24276 0.24568 0.25123 0.25460 0.25485 0.25761 0.26200 0.26503 0.26597 0.27045 0.27474 0.27566 0.27859 0.28444 0.28627 0.28754 0.29183 0.29622 0.29862 0.30408 0.30545 0.30814 0.31213 0.31582 0.31966 0.32147 0.32680 0.32780 0.33286 0.33375 0.34015 0.34160 0.34983 0.35307 0.35457 0.35884 0.36320 0.36972 0.37053 0.37438 0.37542 0.38406 0.38981 0.39198 0.39434 0.39554 0.40170 0.40192 0.40601 0.40988 0.41446 0.41935 0.42512 0.42908 0.43517 0.44012 0.44138 0.44448 0.44950 0.45396 0.45706 0.45760 0.46106 0.46495 0.46717 0.47115 0.47534 0.48298 0.48552 0.48673 0.49024 0.49118 0.49897 0.50223 0.50927 0.51261 0.51589 0.51898 0.52539 0.52882 0.53465 0.53775 0.54446 0.54915 0.55223 0.55841 0.56196 0.56465 0.56541 0.56902 0.57175 0.57391 0.57684 0.57782 0.58396 0.58891 0.58936 0.59409 0.59633 0.59788 0.60267 0.60746 0.60788 0.60927 0.61527 0.61940 0.62285 0.62488 0.63166 0.63445 0.63898 0.64122 0.64700 0.65261 0.65846 0.66346 0.66499 0.66900 0.67320 0.67830 0.68231 0.68348 0.69271 0.69488 0.70118 0.70207 0.70706 0.71171 0.71312 0.71705 0.71962 0.72507 0.72911 0.73653 0.73923 0.74873 0.75267 0.75886 0.76230 0.76579 0.76843 0.77580 0.77920 0.78665 0.79079 0.79517 0.79954 0.80715 0.81240 0.81406 0.83330 0.83508 0.83785 0.84552 0.84914 0.85279 0.85747 0.86731 0.86779 0.87395 0.88102 0.88372 0.89195 0.91232 0.91550 0.92340 0.92738 0.92787 0.93950 0.94242 0.94489 0.95509 0.96082 0.96355 0.97092 0.97432 0.97768 0.98151 0.99337 1.00095 1.00384 1.00549 1.01215 1.01633 1.02209 1.02601 1.03427 1.03805 1.04458 1.04817 1.05500 1.05747 1.05965 1.06739 1.07585 1.08275 1.08454 1.09125 1.09611 1.09811 1.10311 1.10703 1.11351 1.12076 1.12526 1.12670 1.13258 1.13374 1.13817 1.14489 1.15870 1.15985 1.16725 1.17014 1.17307 1.17519 1.17827 1.18252 1.18386 1.19050 1.19813 1.20559 1.21135 1.21275 1.21635 1.22135 1.23010 1.23139 1.23551 1.24084 1.24452 1.25177 1.25477 1.25602 1.26247 1.26487 1.27018 1.27821 1.28012 1.28458 1.29111 1.29515 1.29654 1.30339 1.31256 1.31789 1.32054 1.32306 1.32711 1.33425 1.33623 1.33967 1.34741 1.35032 1.35401 1.35853 1.36631 1.36968 1.37505 1.38143 1.38343 1.38622 1.39604 1.40183 1.40504 1.40699 1.41262 1.42694 1.42954 1.43200 1.43269 1.43778 1.44540 1.45515 1.45882 1.47054 1.47485 1.47844 1.48953 1.49173 1.49698 1.49988 1.50164 1.50733 1.51410 1.52136 1.52233 1.52520 1.53275 1.54142 1.54501 1.55321 1.55407 1.56545 1.56654 1.58455 1.58722 1.59615 1.60352 1.60907 1.61976 1.62231 1.62561 1.62947 1.63399 1.64243 1.64451 1.64876 1.65461 1.65680 1.66127 1.66585 1.67303 1.67979 1.68685 1.69541 1.70004 1.71127 1.71376 1.72052 1.72479 1.73324 1.74115 1.74572 1.75071 1.75252 1.75990 1.76620 1.77164 1.77978 1.78879 1.79630 1.80025 1.80874 1.81929 1.83681 1.84754 1.84809 1.86468 1.86894 1.87883 1.89060 1.89516 1.91181 1.92849 1.93270 1.95399 1.95669 1.96309 1.97220 1.97948 1.98841 1.99885 2.00626 2.00903 2.01371 2.02475 2.03005 2.03108 2.04833 2.05099 2.05898 2.06694 2.06862 2.08616 2.10107 2.10300 2.11397 2.12819 2.13357 2.15186 2.15512 2.16109 2.16893 2.17728 2.18628 2.18711 2.20282 2.21661 2.22522 2.23169 2.24993 2.26202 2.27093 2.28351 2.28881 2.29603 2.30132 2.32046 2.32873 2.34261 2.34793 2.35883 2.37213 2.38921 2.39783 2.40757 2.41584 2.42608 2.44325 2.45512 2.46301 2.46522 2.48289 2.51225 2.51300 2.52076 2.55429 2.55739 2.57670 2.58782 2.60870 2.61082 2.63057 2.64825 2.66174 2.67273 2.68846 2.69550 2.71422 2.72746 2.76571 2.77062 2.78301 2.78365 2.78916 2.79708 2.81054 2.81267 2.82170 2.82510 2.83354 2.84553 2.85120 2.85680 2.85863 2.86277 2.86806 2.88385 2.88560 2.89676 2.90574 2.90861 2.91658 2.91852 2.93025 2.94152 2.94668 2.95151 2.95650 2.96948 2.98190 2.98695 2.99118 3.00320 3.01790 3.02628 3.03835 3.04865 3.05715 3.06462 3.07130 3.09014 3.09436 3.09907 3.10495 3.11037 3.12730 3.14310 3.14535 3.15572 3.15937 3.17234 3.17836 3.18576 3.20267 3.21135 3.21608 3.22125 3.22825 3.23558 3.23840 3.25206 3.25411 3.26016 3.26295 3.27084 3.27637 3.27927 3.29013 3.30004 3.30075 3.30954 3.32238 3.32739 3.32969 3.33646 3.35704 3.35849 3.37210 3.37971 3.38342 3.40342 3.40726 3.41263 3.41455 3.41820 3.42626 3.43108 3.43747 3.44887 3.45396 3.45882 3.46007 3.46574 3.47916 3.48575 3.48938 3.50094 3.50544 3.50998 3.51198 3.51715 3.53501 3.54278 3.55389 3.55890 3.56761 3.57454 3.57816 3.58722 3.59867 3.60435 3.62340 3.63062 3.63549 3.65345 3.65777 3.66608 3.67379 3.67586 3.68766 3.69766 3.70585 3.71550 3.72889 3.73607 3.74071 3.75750 3.77228 3.79062 3.81194 3.82228 3.82370 3.83088 3.83662 3.84303 3.85123 3.86282 3.87468 3.88336 3.89341 3.91068 3.92259 3.93319 3.93753 3.94612 3.95470 3.96152 3.98921 4.00424 4.01829 4.02902 4.04621 4.04887 4.05639 4.08012 4.10701 4.11750 4.13034 4.14392 4.15287 4.18166 4.19627 4.20178 4.21447 4.22559 4.24008 4.25386 4.27054 4.27198 4.28367 4.29248 4.30645 4.30762 4.31526 4.32036 4.32949 4.33323 4.34505 4.35285 4.35929 4.36289 4.36863 4.37489 4.39143 4.39393 4.40018 4.41833 4.42472 4.42744 4.43755 4.44034 4.44423 4.45693 4.46745 4.48005 4.49827 4.50467 4.51211 4.52724 4.54376 4.55076 4.55613 4.56959 4.57222 4.57525 4.57977 4.59129 4.59997 4.62176 4.63835 4.64545 4.66868 4.67221 4.68860 4.71925 4.73052 4.73582 4.74655 4.77528 4.78841 4.79546 4.84657 4.86316 4.87487 4.88304 4.90038 4.93810 4.94788 4.98110 4.98930 5.02234 5.05729 5.07291 5.15212 5.21779 5.23551 5.26286 5.27573 5.30477 5.30678 5.35698 5.38999 5.42589 5.44859 5.46754 5.48174 5.49833 5.50855 5.54095 5.56350 5.58165 5.59495 5.61487 5.66289 5.66777 5.70221 5.71783 5.73541 5.76706 5.78648 5.79745 5.81496 5.81673 5.81991 5.84826 5.86207 5.86583 5.89858 5.94712 5.95722 5.98680 6.00613 6.02776 6.06576 6.09805 6.13516 6.16168 6.19383 6.34866 6.35365 6.51727 6.58030 6.59696 6.60431 6.91774 6.95315 6.96126 7.09307 7.09570 7.11218 7.11726 7.14190 7.15027 7.16482 7.17555 7.18548 7.20515 7.21703 7.22095 7.23267 7.25763 7.26575 7.28524 7.29044 7.30031 7.30370 7.30942 7.32025 7.32454 7.33468 7.39184 7.41180 7.41236 7.41925 7.42427 7.43918 7.44708 7.45433 7.47007 7.47812 7.48849 7.49818 7.50797 7.52850 7.53849 7.56979 7.60211 7.60495 7.60667 7.62869 7.63522 7.64461 7.66160 7.69517 7.70590 7.74123 7.77585 7.78227 7.80434 7.81539 7.82644 7.86012 7.86253 7.86639 7.86972 7.88444 7.89445 7.90312 7.94195 7.95163 7.95643 7.97089 7.97846 8.00199 8.01716 8.05487 8.05980 8.09853 8.13991 8.14335 8.17287 8.18812 8.26755 8.28872 8.29887 8.30849 8.36132 8.37211 8.38532 8.43526 8.43865 8.46053 8.48283 8.51787 8.56446 8.69629 8.70422 8.70544 8.76575 8.76844 8.78150 8.78420 8.87907 8.93972 8.94156 8.96924 9.03333 9.03675 9.37460 9.38592 14.41219 14.46447 14.46954 14.48880 14.50953 14.54939 14.56731 14.64107 14.68615 14.78397 14.86946 14.95327 15.09540 15.15086 15.24986 24.00367 24.01772 24.24793 24.43494 24.45351 24.56373 24.95584 24.95887 24.96314 24.96524 25.12226 25.36673 25.37219 25.40283 25.40576 25.79008 25.79325 48.19654 48.20197 50.28005 50.32573 50.52190 289.80586 289.80733 290.00262 290.01065 290.36501 290.365751021 .04917 1021.05586 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 -0.156615 -0.156319 -0.286752 -0.840331 -0.819820 0.506977 0.853968 0.693369 0.690201 0.236770 -0.335021 -0.188265 -0.244204 -0.336176 -0.395480 -0.317967 -0.328381 -0.394738 -0.551701 -0.452665 0.027334 -0.041111 0.162930 0.183487 0.187534 0.168509 0.167144 0.303325 0.158780 0.161346 0.161246 0.160775 0.182891 0.170570 0.174248 0.154931 0.172358 0.166856 -0.00000 0.4895 3.0357 -3.0064 4.3004 -172.5916 -146.8238 -154.3476 -5.6704 2.8571 -10.7148 -14.6706 11.0972 3.5734 -5.6704 2.8571 -10.7148 -17.2065 -41.6109 -41.3999 -21.9315 19.6083 12.7974 31.7735 -24.5906 -58.1679 -15.2579 -10068.4711 -3659.5654 -1399.0685 -110.1217 22.9929 -10.7449 -122.5110 54.7921 64.6814 -2281.5266 -1815.2529 -878.3718 27.9189 -16.1948 -20.2473 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Bromopropylate CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7869403 RMSD=8.023e-09 Dipole=-0.0980606,1.0993993,1.2822881 Quadrupole=-10.3623126,6.6831776,3.679135,4.9300412,3.4061852,8.0060828 PG=C01 [X(C17H16Br2O3)] 0 5.3384371434 -1.8959228213 0.1188210853 0 -5.2503306532 -1.6431323392 0.7103226491 0 0.3648798843 2.5610673648 0.499294121 0 0.0567961084 1.1187764798 -2.7339368036 0 -0.4694578548 3.40015471 -1.4233091322 0 0.0236146191 1.0325394479 -1.3122955805 0 1.303917561 0.3036417888 -0.9058084891 0 -1.2673006807 0.3560253292 -0.8118552556 0 -0.0373861855 2.4803435388 -0.7539470392 0 0.1807220801 3.8348141673 1.2349219273 0 1.3017828993 -1.0403922988 -0.5355345937 0 -1.4904309649 0.1652710227 0.5573197136 0 2.5256137722 0.9805855189 -0.9902169786 0 -2.2436518166 -0.0555373386 -1.7183613598 0 2.4931297535 -1.7022223189 -0.234740217 0 -2.6633818587 -0.4259991372 1.015201426 0 3.7229053866 0.3394860956 -0.690976134 0 -3.4258415566 -0.6506975335 -1.2761365086 0 -1.253988043 3.8970339002 1.7271209411 0 1.2128428243 3.8082910167 2.3426753421 0 3.6892325669 -1.00018157 -0.310761305 0 -3.62127804 -0.8271848171 0.0877626282 0 0.3881290512 4.6415769961 0.5312765755 0 0.3732860225 -1.5932513131 -0.4762429773 0 -0.7447756735 0.4734610436 1.2780878004 0 2.5539114954 2.0221673001 -1.2899168154 0 -2.0910623989 0.0796125784 -2.7806288852 0 -0.506094529 1.8621738814 -3.0017477351 0 2.4750853711 -2.7456402326 0.0522552589 0 -2.8201112751 -0.5687731489 2.0765892625 0 4.6594617882 0.878513438 -0.7517485461 0 -4.1735311274 -0.9667722018 -1.9921797375 0 -1.4600776586 3.0649491893 2.4051588686 0 -1.409304446 4.8341178552 2.2676007485 0 -1.9583689093 3.858684879 0.8939444511 0 2.2215750414 3.7274963872 1.9318568553 0 1.0342462994 2.9652580058 3.0154663029 0 1.1460517202 4.7333152095 2.9202748263