Gaussian 16 GINC-HORCAJO ALCAMI Optimization CONF9 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 81 81 554 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C15H22BrNO)] C1[X(C15H22BrNO)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 290.0705999999998 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5979,1.916,.7258;-.2732,1.3091,-.8062;-.4158,-.0594,.9858;2.3522,-.2011,-1.3099;-1.8565,.0556,1.223;1.7508,.2772,.0228;1.509,-1.4051,-1.7554;3.7811,-.6859,-1.0578;2.3728,.8435,-2.4228;.2541,.5684,.0132;-2.626,-.3953,-.0152;-2.2068,1.4735,1.6726;-2.1808,-.9075,2.3681;-2.2667,-1.5843,-.6516;-3.7257,.3035,-.501;-2.9838,-2.0586,-1.7389;-4.4501,-.1719,-1.5889;-4.084,-1.3542,-2.2124;1.9701,-.4875,.771;.0994,-.6615,1.61;1.9667,-1.8664,-2.6323;.4927,-1.1225,-2.0335;1.4506,-2.1698,-.9774;4.4472,.1228,-.7536;3.8104,-1.4554,-.2834;4.192,-1.1195,-1.9709;2.9797,1.7102,-2.1591;2.8166,.3987,-3.3154;1.3795,1.1949,-2.6915;-2.0668,2.2154,.8889;-3.2436,1.5272,2.004;-1.581,1.7513,2.5204;-1.651,-.6184,3.2777;-1.9041,-1.9333,2.1217;-3.2486,-.8884,2.5804;-1.4146,-2.1518,-.2974;-4.0358,1.2304,-.0382;-2.6841,-2.9831,-2.2155;-5.3029,.3898,-1.9478;-4.6473,-1.7248,-3.0589; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461002/Gau-2077827.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461002/" 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 CONF9 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 39 40 79 16 14 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 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 -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 R40 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 1.9742 1.224 1.4646 1.3375 1.0088 1.5383 1.5359 1.5298 1.5265 1.5259 1.5282 1.5311 1.5247 1.0921 1.0914 1.091 1.0925 1.091 1.0922 1.0911 1.0904 1.0916 1.0874 1.3956 1.3906 1.0883 1.0898 1.0897 1.0916 1.0906 1.0888 1.3861 1.0833 1.3908 1.0814 1.3896 1.0824 1.3859 1.0824 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A66 A67 A68 A69 A70 A71 A72 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 125.0009 116.6837 118.3154 106.2863 108.7229 115.0941 108.1881 109.4116 108.9236 109.9645 110.2434 106.2674 113.4112 108.3098 108.3618 113.5045 105.3635 104.5408 115.9541 107.292 109.5873 109.5259 112.479 111.8096 107.1804 107.3775 108.2372 112.4178 111.418 109.866 107.9446 107.3417 107.6521 112.0329 108.8393 112.8934 107.176 108.1324 107.517 123.7158 122.8681 113.4157 119.4693 122.262 118.1874 113.0251 110.685 109.4993 107.928 108.2217 107.2874 110.7194 111.6445 110.033 108.3127 107.9906 108.023 121.0658 119.9785 118.9557 120.8946 120.5303 118.5751 120.2308 119.6286 120.1402 120.393 119.4949 120.112 119.2276 120.3372 120.4352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 59.1678 -66.6021 176.1802 -120.7959 113.4341 -3.7836 -0.7557 179.0304 179.2075 -1.0064 -175.6819 -53.473 69.3485 68.0625 -169.7287 -46.9072 -54.4063 67.8026 -169.3759 -172.852 68.0755 -53.9555 -56.2374 -175.3099 62.6591 62.2987 -56.7737 -178.8047 -66.0222 55.2985 174.5125 178.9515 -59.7278 59.4862 60.1054 -178.574 -59.3599 61.6865 -179.9746 -60.6801 -178.7522 -60.4133 58.8812 -60.6744 57.6645 176.959 46.6284 -136.7118 170.5765 -12.7636 -69.1017 107.5581 67.8944 -170.9088 -52.8312 -55.9016 65.2952 -176.6272 -176.1939 -54.9971 63.0805 62.053 -58.7118 -178.6455 -179.8345 59.4007 -60.533 -56.4125 -177.1773 62.889 74.0285 -105.7597 -52.3938 127.8181 -174.0006 6.2113 176.818 -3.2275 0.0223 179.9769 -176.5071 3.4599 0.1936 -179.8393 -0.2648 179.9434 179.7801 -0.0116 -0.1692 179.9387 179.8631 -0.029 0.2885 -179.7793 -179.9208 0.0114 -0.0745 179.9934 179.8169 -0.1152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 574 A 554 A 882 574 1807.4535177445 40 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= 554 RedAO= T EigKep= 1.31D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.52D-07 NBFU= 553 Berny optimization. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00284 0.00336 0.00357 0.00388 0.00406 0.00557 0.00756 0.00913 0.01396 0.01941 0.02185 0.02213 0.02229 0.02239 0.02248 0.02254 0.02263 0.02285 0.02917 0.04005 0.04376 0.04835 0.05057 0.05333 0.05450 0.05460 0.05504 0.05544 0.05552 0.05664 0.05678 0.05720 0.05769 0.05832 0.05940 0.06017 0.06791 0.07512 0.11036 0.13609 0.14568 0.15392 0.15661 0.15826 0.15906 0.15945 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16016 0.16049 0.16162 0.16187 0.16381 0.16802 0.18281 0.20451 0.21995 0.22040 0.22843 0.23871 0.24875 0.25752 0.27015 0.27564 0.28640 0.29092 0.29501 0.29619 0.30138 0.30443 0.31157 0.32941 0.34461 0.34541 0.34581 0.34637 0.34650 0.34673 0.34686 0.34725 0.34743 0.34819 0.34856 0.34911 0.34955 0.34969 0.35222 0.35437 0.35646 0.35705 0.35719 0.35752 0.36042 0.37153 0.42876 0.43481 0.46230 0.46377 0.47511 0.47851 0.48662 0.58266 0.92468 -3.62323737e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 A66 A67 A68 A69 A70 A71 A72 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 D93 D94 D95 D96 D97 D98 D99 D100 3.81023 2.33314 2.80513 2.54300 1.90954 2.92452 2.92186 2.90732 2.90142 2.90509 2.90273 2.90876 2.89449 2.05650 2.06577 2.06396 2.06723 2.06438 2.06796 2.06584 2.06441 2.06674 2.05912 2.64829 2.64066 2.05994 2.06276 2.06353 2.06718 2.06464 2.06215 2.63117 2.04753 2.64040 2.04491 2.63860 2.04946 2.63259 2.04948 2.04894 2.18241 2.03804 2.06230 1.85006 1.90162 1.99115 1.89769 1.90914 1.91156 1.91389 1.90219 1.85500 1.98407 1.89991 1.90434 1.98646 1.84706 1.78559 2.02140 1.88846 1.92020 1.90470 1.94979 1.94466 1.88354 1.88609 1.89302 1.94660 1.94047 1.91334 1.89023 1.88416 1.88717 1.94256 1.90235 1.94964 1.88494 1.89049 1.89213 2.15548 2.13930 1.98833 2.08112 2.13660 2.06485 1.94889 1.93028 1.90300 1.89920 1.89669 1.88438 1.92649 1.93872 1.91082 1.89987 1.89440 1.89269 2.11334 2.08683 2.08293 2.10772 2.10368 2.07174 2.09711 2.08887 2.09720 2.10173 2.08519 2.09626 2.08159 2.10057 2.10102 1.00664 -1.17545 3.05757 -2.10243 1.99867 -0.05150 0.00235 -3.12690 3.11101 -0.01824 -3.10816 -0.96126 1.20319 1.13559 -3.00071 -0.83625 -1.00634 1.14055 -2.97818 -3.03794 1.16387 -0.95658 -0.99586 -3.07723 1.08550 1.09095 -0.99042 -3.11088 -1.15210 0.95963 3.04531 3.12222 -1.04924 1.03643 1.03692 -3.13453 -1.04886 1.05424 3.13139 -1.06138 3.12270 -1.08334 1.00708 -1.08225 0.99489 3.08532 0.80542 -2.37444 2.93944 -0.24042 -1.21724 1.88608 1.14119 -3.02432 -0.95486 -0.99928 1.11839 -3.09534 -3.12332 -1.00565 1.06380 1.06759 -1.04149 -3.13129 3.12780 1.01872 -1.07108 -0.98114 -3.09022 1.10317 1.23062 -1.92319 -0.98796 2.14142 -3.13582 -0.00645 3.11448 -0.04114 0.00958 3.13714 -3.10969 0.04147 -0.00602 -3.13805 -0.00645 3.13277 -3.13403 0.00518 -0.00066 -3.13664 3.13154 -0.00445 -0.00043 3.13925 -3.13963 0.00005 0.00394 -3.13574 3.13989 0.00021 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 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0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00004 0.00004 0.00075 0.00077 0.00076 0.00020 0.00021 -0.00053 -0.00053 -0.00014 -0.00001 -0.00010 -0.00011 0.00002 -0.00007 -0.00008 0.00005 -0.00004 0.00025 0.00025 0.00025 0.00020 0.00020 0.00020 0.00018 0.00018 0.00019 0.00017 0.00017 0.00017 0.00017 0.00018 0.00017 0.00017 0.00017 0.00017 0.00018 0.00017 0.00017 0.00024 0.00023 0.00023 0.00023 0.00022 0.00022 0.00007 0.00011 0.00008 0.00011 0.00005 0.00009 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00003 -0.00000 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00014 -0.00015 -0.00005 -0.00006 0.00002 0.00004 -0.00001 0.00001 -0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00002 0.00001 -0.00001 0.00001 3.81018 2.33313 2.80515 2.54301 1.90954 2.92462 2.92184 2.90733 2.90142 2.90512 2.90275 2.90876 2.89450 2.05651 2.06577 2.06396 2.06722 2.06438 2.06795 2.06584 2.06440 2.06674 2.05911 2.64831 2.64063 2.05993 2.06275 2.06352 2.06717 2.06464 2.06214 2.63115 2.04752 2.64042 2.04491 2.63861 2.04946 2.63257 2.04949 2.04894 2.18243 2.03804 2.06226 1.85009 1.90157 1.99118 1.89768 1.90916 1.91155 1.91393 1.90219 1.85501 1.98404 1.89990 1.90435 1.98651 1.84709 1.78556 2.02145 1.88840 1.92014 1.90472 1.94977 1.94467 1.88354 1.88608 1.89302 1.94658 1.94045 1.91333 1.89026 1.88417 1.88718 1.94256 1.90235 1.94963 1.88494 1.89050 1.89214 2.15547 2.13934 1.98831 2.08112 2.13660 2.06485 1.94887 1.93027 1.90300 1.89921 1.89669 1.88439 1.92647 1.93871 1.91082 1.89988 1.89442 1.89269 2.11333 2.08682 2.08294 2.10772 2.10369 2.07174 2.09711 2.08888 2.09719 2.10172 2.08518 2.09626 2.08160 2.10057 2.10102 1.00666 -1.17541 3.05761 -2.10168 1.99943 -0.05073 0.00255 -3.12669 3.11047 -0.01877 -3.10829 -0.96127 1.20309 1.13547 -3.00069 -0.83633 -1.00642 1.14060 -2.97822 -3.03769 1.16412 -0.95633 -0.99566 -3.07703 1.08570 1.09113 -0.99024 -3.11069 -1.15193 0.95981 3.04547 3.12239 -1.04906 1.03661 1.03709 -3.13436 -1.04869 1.05442 3.13155 -1.06121 3.12294 -1.08311 1.00731 -1.08202 0.99511 3.08554 0.80549 -2.37433 2.93951 -0.24031 -1.21719 1.88617 1.14118 -3.02434 -0.95487 -0.99931 1.11835 -3.09537 -3.12333 -1.00566 1.06381 1.06755 -1.04152 -3.13131 3.12780 1.01873 -1.07107 -0.98118 -3.09026 1.10314 1.23060 -1.92321 -0.98810 2.14127 -3.13588 -0.00651 3.11450 -0.04110 0.00957 3.13714 -3.10972 0.04143 -0.00601 -3.13805 -0.00644 3.13278 -3.13405 0.00517 -0.00065 -3.13664 3.13156 -0.00443 -0.00042 3.13923 -3.13964 0.00002 0.00393 -3.13572 3.13988 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000746 0.000170 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.792499e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 2.0163 1.2346 1.4844 1.3457 1.0105 1.5476 1.5462 1.5385 1.5354 1.5373 1.5361 1.5393 1.5317 1.0883 1.0932 1.0922 1.0939 1.0924 1.0943 1.0932 1.0924 1.0937 1.0896 1.4014 1.3974 1.0901 1.0916 1.092 1.0939 1.0926 1.0912 1.3924 1.0835 1.3972 1.0821 1.3963 1.0845 1.3931 1.0845 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 125.0431 116.7708 118.161 106.0008 108.9547 114.0844 108.7295 109.3858 109.5244 109.658 108.9875 106.2839 113.6791 108.8569 109.1108 113.816 105.8286 102.3066 115.8177 108.2008 110.0193 109.1311 111.7145 111.4208 107.9192 108.0649 108.4623 111.5321 111.1809 109.6263 108.3023 107.9542 108.1271 111.3005 108.9968 111.7061 107.999 108.3169 108.411 123.5 122.5731 113.923 119.2396 122.4183 118.307 111.663 110.5972 109.0339 108.8163 108.6723 107.9671 110.3795 111.0803 109.4818 108.8543 108.5412 108.4431 121.0855 119.5665 119.3432 120.7634 120.5322 118.7022 120.1555 119.6835 120.1608 120.4201 119.4724 120.1067 119.2664 120.3538 120.3797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 57.676 -67.3484 175.1859 -120.4605 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499797412 PCM SMD-Coulomb. 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1029,-1.1029,-.4455;-.0213,-.1603,-1.256;.3825,-.9427,.8402;-2.0667,1.6167,.269;1.7545,-1.4605,.61;-1.751,.1102,.4298;-.9049,2.3713,.9556;-3.3731,1.9361,1.0162;-2.1836,2.0802,-1.1901;-.3837,-.344,-.0901;2.6594,-.3228,.1098;1.6823,-2.6583,-.3488;2.2698,-1.9408,1.9786;2.6227,.9177,.7608;3.5568,-.4896,-.9483;3.4488,1.9644,.3602;4.3903,.5573,-1.3503;4.3393,1.7887,-.7008;-1.8542,-.1483,1.4818;.0154,-1.0273,1.7779;-1.1287,3.4413,.9653;.0388,2.2302,.424;-.7718,2.0433,1.9907;-4.2302,1.4396,.5554;-3.3165,1.6227,2.0632;-3.5553,3.0137,.9931;-2.985,1.5515,-1.7113;-2.4169,3.1485,-1.2066;-1.2556,1.922,-1.7387;1.3384,-2.3606,-1.3395;2.6603,-3.1337,-.4438;.9867,-3.3967,.0554;1.634,-2.7427,2.365;2.2847,-1.1224,2.7022;3.2855,-2.3247,1.8707;1.9316,1.0707,1.5811;3.6128,-1.4314,-1.4783;3.3958,2.9176,.8749;5.0757,.4063,-2.1771;4.9825,2.6023,-1.0168; 0.5498730 0.2001002 0.1712792 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= 572 572 572 572 572 MxSgAt= 40 MxSgA2= 40. 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= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 9.33D-07 NBFU= 553 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= 572 571 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 6.06184762e-01 1.45315518e-02 2.58495754e+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 39 40 35 8 7 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 1 1 1 1 1 1 0.005731957 0.008110425 0.005621653 -0.006836030 0.009194567 -0.011051765 0.002845924 -0.002682624 0.004286414 0.000775818 -0.001599259 -0.001596735 -0.005997702 -0.000105860 0.002182090 -0.001394192 -0.006482300 -0.000835412 -0.003293931 -0.004912744 -0.002451840 0.005641734 -0.002029973 0.000869874 0.000095720 0.003510599 -0.004743882 0.007238504 -0.004999439 0.005150668 -0.000325319 -0.000347353 -0.000392604 -0.000659473 0.005788047 0.001995464 -0.001189832 -0.003812787 0.004812349 0.004139564 -0.003190963 0.001277287 -0.002472854 0.004694223 0.002160875 0.001518170 -0.004133477 -0.001986152 -0.003695721 0.002825056 -0.001447477 -0.002406794 -0.001926987 -0.004268117 0.000325112 0.002970368 -0.000016837 0.000548011 -0.000867369 0.000350545 0.001117520 -0.000170337 -0.001092293 -0.001205472 0.001280604 0.000665177 -0.000027492 -0.000236546 0.001454481 -0.000273232 0.001752486 0.000577372 -0.000335587 -0.001070148 0.001301177 0.000199744 -0.000573027 -0.001546413 0.000438451 0.000886919 0.001451915 0.000794733 -0.001105614 -0.001190826 -0.002259257 0.000030938 0.001238122 0.001430571 -0.000215391 -0.001969991 -0.001412782 -0.000675071 0.000227667 0.001605947 -0.000256827 0.001198209 0.001270560 0.001047939 0.001165964 0.000639057 -0.001116260 -0.001192121 -0.001722451 0.000418482 -0.000311196 0.000731195 0.000500479 0.000505770 -0.000080084 0.000362828 0.000093189 0.000455263 -0.001293128 -0.000741805 -0.001220903 0.000870564 -0.000522909 -0.000734448 -0.000441035 -0.001227888 0.011051765 0.002902104 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3289.25704348811 -3289.25704422869 -0.000000740583 -3289.25704423312 -0.000000004422 -3289.25704423632 -0.000000003205 -3289.25704423686 -0.000000000541 -3289.25704423693 -0.000000000067 -3289.25704423698 -0.000000000054 -3289.25704423703 -0.000000000045 -3289.25704424 8 3.282803596211e+03 -1.141015133987e+04 3.040531780959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549077123 LenY= 7548747073 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) PT19784.200S 2024-08-22T14:47:15.000 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 39 40 Br O N 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 H H H H H H -0.087014 -0.404378 0.050993 0.742277 0.451677 0.431857 -0.715174 -0.572929 -0.669004 -0.920757 0.752228 -0.532542 -0.703026 -0.231264 -0.444730 -0.470539 -0.354549 -0.182882 0.239332 0.353835 0.168872 0.174201 0.169678 0.153496 0.153508 0.160392 0.156931 0.155110 0.158190 0.173492 0.161689 0.168614 0.170341 0.169871 0.170192 0.164816 0.157197 0.160300 0.160188 0.159515 -0.00000 -482.81812 -62.47106 -56.29131 -56.28756 -56.28747 -19.10108 -14.34587 -10.28819 -10.23663 -10.23168 -10.19605 -10.18488 -10.17370 -10.17352 -10.17219 -10.17207 -10.17140 -10.16090 -10.15520 -10.15501 -10.15237 -10.14866 -8.68059 -6.51156 -6.49932 -6.49901 -2.62246 -2.61912 -2.61886 -2.60915 -2.60915 -1.05151 -0.93985 -0.86115 -0.84447 -0.80111 -0.77781 -0.74796 -0.73739 -0.69786 -0.69282 -0.68300 -0.67864 -0.62788 -0.60690 -0.60144 -0.56747 -0.54647 -0.52099 -0.50832 -0.48268 -0.46878 -0.46080 -0.44773 -0.44525 -0.44243 -0.44153 -0.42511 -0.42056 -0.41347 -0.40115 -0.39721 -0.38762 -0.37895 -0.37502 -0.37413 -0.36675 -0.36219 -0.36029 -0.35465 -0.34464 -0.33771 -0.33474 -0.33156 -0.32338 -0.28977 -0.28222 -0.27276 -0.27047 -0.25790 -0.24726 -0.04336 -0.01740 -0.01464 -0.00033 0.01180 0.01442 0.02198 0.02978 0.03320 0.03569 0.03848 0.04180 0.04643 0.04983 0.05488 0.05599 0.05708 0.06412 0.06841 0.06934 0.07324 0.08100 0.08523 0.08689 0.08775 0.09202 0.09482 0.09998 0.10284 0.10866 0.11266 0.11644 0.11877 0.12294 0.12491 0.12937 0.13350 0.13527 0.13605 0.14300 0.14483 0.14727 0.15178 0.15640 0.16207 0.16379 0.16753 0.16981 0.17114 0.17540 0.17845 0.18441 0.18600 0.19388 0.19626 0.19724 0.20016 0.20433 0.20728 0.21164 0.21374 0.21428 0.21776 0.22278 0.22453 0.22976 0.23109 0.23296 0.23544 0.23790 0.24101 0.24622 0.24848 0.24917 0.25255 0.25408 0.25780 0.26112 0.26249 0.26560 0.27176 0.27435 0.27506 0.28033 0.28262 0.28636 0.29060 0.30176 0.30204 0.30502 0.30984 0.31471 0.32026 0.32490 0.32631 0.32829 0.33405 0.33599 0.34342 0.35003 0.35614 0.35921 0.36706 0.37667 0.38088 0.38541 0.38787 0.40264 0.40687 0.40996 0.42016 0.42672 0.44000 0.44579 0.45279 0.45795 0.46927 0.47101 0.48521 0.49956 0.50267 0.50747 0.51607 0.52778 0.52861 0.53304 0.53735 0.54508 0.55080 0.55521 0.55618 0.56385 0.56544 0.57226 0.57665 0.58293 0.59508 0.60304 0.61068 0.61457 0.62327 0.62628 0.63200 0.63742 0.64519 0.65413 0.65546 0.65792 0.65919 0.66782 0.67335 0.68091 0.68747 0.69362 0.70262 0.70461 0.70785 0.70864 0.71062 0.71522 0.72156 0.73029 0.73205 0.73638 0.73974 0.74461 0.74874 0.75406 0.76554 0.77059 0.77673 0.78015 0.78679 0.79701 0.80712 0.80993 0.81374 0.81600 0.82164 0.83189 0.84022 0.84924 0.85324 0.85713 0.87794 0.87963 0.89149 0.89997 0.90914 0.91800 0.92567 0.93696 0.94889 0.95450 0.96464 0.97995 1.00017 1.00945 1.01953 1.02903 1.03575 1.04983 1.06009 1.07720 1.07971 1.09334 1.10184 1.10929 1.12995 1.14224 1.15163 1.15633 1.17562 1.18325 1.18882 1.20605 1.23832 1.25224 1.26722 1.27631 1.29641 1.30729 1.31813 1.32699 1.35455 1.35854 1.40438 1.42543 1.43335 1.45744 1.46818 1.47346 1.47548 1.47841 1.48786 1.49793 1.50316 1.51173 1.52059 1.52266 1.52651 1.53569 1.53860 1.55186 1.55521 1.55923 1.56776 1.58120 1.58627 1.58693 1.59224 1.60408 1.61254 1.61527 1.62990 1.63323 1.64224 1.64674 1.65261 1.66484 1.67175 1.67767 1.69208 1.69370 1.69629 1.71044 1.72315 1.72512 1.73297 1.74971 1.75100 1.75845 1.77570 1.77974 1.78615 1.79334 1.80074 1.80659 1.82039 1.83336 1.83608 1.84390 1.85604 1.86448 1.87152 1.89041 1.89608 1.93456 1.94180 1.94801 1.95170 1.95897 1.97066 1.97216 1.97833 1.98284 1.99000 2.00829 2.01761 2.03385 2.03681 2.05473 2.06954 2.07891 2.08043 2.09804 2.10425 2.11635 2.13538 2.14630 2.15411 2.16055 2.16850 2.17727 2.19977 2.21521 2.22860 2.25229 2.25779 2.27510 2.29109 2.31812 2.34971 2.36121 2.37048 2.38315 2.41348 2.42258 2.42691 2.43641 2.45066 2.45812 2.46521 2.47076 2.48540 2.49255 2.51216 2.51877 2.52744 2.53906 2.54759 2.55246 2.55670 2.56208 2.56559 2.57403 2.57940 2.58194 2.60362 2.60924 2.62260 2.62982 2.64522 2.66417 2.68237 2.68545 2.69798 2.71465 2.71610 2.72276 2.73852 2.74753 2.75265 2.76157 2.76459 2.77579 2.78064 2.79738 2.80919 2.81771 2.82720 2.83664 2.84766 2.85595 2.87492 2.88253 2.89994 2.90157 2.92695 2.93647 2.94580 2.95286 2.96608 2.98153 2.98789 3.00445 3.02295 3.05427 3.06986 3.09579 3.12174 3.13240 3.14067 3.15912 3.20657 3.21127 3.23458 3.24377 3.28856 3.30349 3.34564 3.35779 3.38793 3.40102 3.41190 3.49384 3.53094 3.56843 3.59054 3.63099 3.64724 3.68884 3.78359 3.79991 3.80445 3.80968 3.81655 3.83683 3.84552 3.84764 3.86156 3.86216 3.89220 3.94776 3.99778 4.02613 4.05217 4.10768 4.16878 4.17726 4.20577 4.22584 4.23264 4.28184 4.29309 4.30807 4.37169 4.40142 4.42004 4.58178 4.84368 4.85468 4.98459 5.17383 5.33392 5.81417 6.86043 7.61851 7.67061 7.76186 23.62403 23.76965 23.77774 23.80993 23.90491 23.96906 23.97777 23.98374 23.99473 24.00028 24.00287 24.00680 24.09003 24.10447 24.20000 35.62462 48.10988 50.05010 289.81502 289.86562 289.972131020 .94243 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 39 40 Br O N 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 H H H H H H -0.115931 -0.391395 0.044056 0.707064 0.396463 0.459164 -0.703814 -0.568614 -0.664610 -0.926965 0.797264 -0.524437 -0.683562 -0.254912 -0.490247 -0.439815 -0.321892 -0.197274 0.239293 0.352871 0.169921 0.175587 0.170644 0.153954 0.154951 0.161135 0.156612 0.155964 0.158716 0.173472 0.161354 0.168686 0.170676 0.171392 0.171033 0.169585 0.158389 0.161542 0.162092 0.161589 -0.00000 7.03047560e-01 9.45049287e-02 2.69842431e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7870 0.2402 6.8587 7.0917 -126.2902 -114.8136 -122.1744 -6.9157 -5.2555 -0.8625 -5.1974 6.2791 -1.0817 -6.9157 -5.2555 -0.8625 -75.1761 -28.5231 9.5685 -14.5620 0.2859 -26.0338 -27.2800 -20.0647 3.2300 -1.6048 -5571.2481 -1905.0427 -839.3003 119.7037 -98.0187 99.3508 19.4066 22.2661 10.8095 -1149.2883 -1017.4502 -468.1708 -0.1901 17.6979 30.3885 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3289.2570442 3.752E-9 5.626E-6 -0.1098266,-3.2587661,3.3685926,-6.295964,-2.9656116,1.1737316 C01 [X(C15H22Br1N1O1)] -0.1214248 -2.4327023 1.3608513 0.000003881 0.000000247 0.000006140 -0.000003586 -0.000009104 -0.000003727 0.000009933 0.000022554 0.000013070 -0.000000181 0.000000070 0.000004259 0.000007823 -0.000003008 -0.000009062 -0.000014355 0.000018195 -0.000000757 0.000007707 0.000001432 -0.000000947 0.000000564 0.000002117 0.000000356 0.000001024 0.000003280 -0.000006163 -0.000001030 0.000006221 0.000006677 0.000000538 -0.000016376 0.000009427 -0.000005301 0.000010817 -0.000007549 -0.000002708 0.000001239 0.000003459 0.000001510 -0.000003944 -0.000008685 0.000001493 0.000003986 0.000006041 0.000008218 -0.000003524 0.000007637 -0.000003843 -0.000009009 -0.000008375 -0.000006461 -0.000001532 0.000003988 0.000002104 0.000006789 0.000007081 -0.000000454 -0.000009843 -0.000012149 -0.000000511 -0.000004311 0.000002067 0.000005941 -0.000000405 -0.000000476 0.000000757 -0.000001107 0.000000322 -0.000003453 0.000004015 -0.000000765 -0.000001102 0.000005066 -0.000001132 0.000002854 0.000003182 0.000000390 -0.000004411 -0.000002844 -0.000005848 -0.000000684 0.000001246 -0.000003200 0.000002003 -0.000001079 -0.000001989 -0.000004415 -0.000002824 -0.000000698 0.000001787 0.000002416 0.000000493 -0.000006001 -0.000000681 -0.000002846 -0.000002315 0.000002428 -0.000001477 0.000000322 0.000000056 0.000001807 0.000001201 -0.000002035 0.000002460 0.000000757 -0.000001564 0.000003375 -0.000002328 -0.000003643 -0.000002911 0.000002619 -0.000005311 0.000002132 -0.000002017 -0.000006398 -0.000001724 0.000002121 -0.000006812 -0.000000699 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6607,2.0276,.6317;-.2839,1.3681,-.7596;-.4041,-.0419,1.0199;2.3236,-.2357,-1.3034;-1.8674,.0417,1.2551;1.7656,.3252,.0267;1.4866,-1.4969,-1.6186;3.7889,-.655,-1.0933;2.234,.7433,-2.4827;.2613,.6127,.0506;-2.6205,-.3827,-.0161;-2.2163,1.4585,1.7349;-2.182,-.9626,2.3783;-2.22,-1.5418,-.6944;-3.7254,.3212,-.5024;-2.8949,-1.9791,-1.831;-4.4076,-.117,-1.6403;-3.9953,-1.2662,-2.3111;2.0249,-.3691,.8237;.1191,-.6615,1.6227;1.9071,-1.9961,-2.4955;.4468,-1.2468,-1.8406;1.502,-2.2053,-.7851;4.4269,.2072,-.8861;3.8831,-1.36,-.2617;4.1643,-1.1427,-1.9968;2.8003,1.6562,-2.2846;2.6581,.2689,-3.3722;1.2026,1.0203,-2.6991;-2.0261,2.2034,.9621;-3.2659,1.5166,2.0292;-1.6076,1.6984,2.6092;-1.6464,-.6915,3.2928;-1.8968,-1.9771,2.0897;-3.253,-.9513,2.5872;-1.3634,-2.101,-.3374;-4.0637,1.2227,-.0086;-2.5603,-2.8747,-2.343;-5.2597,.448,-2.0022;-4.5219,-1.6026,-3.1972; Gaussian 16 GINC-HORCAJO ALCAMI Optimization CONF9 water EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] 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 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6607,2.0276,.6317;-.2839,1.3681,-.7596;-.4041,-.0419,1.0199;2.3236,-.2357,-1.3034;-1.8674,.0417,1.2551;1.7656,.3252,.0267;1.4866,-1.4969,-1.6186;3.7889,-.655,-1.0933;2.234,.7433,-2.4827;.2613,.6127,.0506;-2.6205,-.3827,-.0161;-2.2163,1.4585,1.7349;-2.182,-.9626,2.3783;-2.22,-1.5418,-.6944;-3.7254,.3212,-.5024;-2.8949,-1.9791,-1.831;-4.4076,-.117,-1.6403;-3.9953,-1.2662,-2.3111;2.0249,-.3691,.8237;.1191,-.6615,1.6227;1.9071,-1.9961,-2.4955;.4468,-1.2468,-1.8406;1.502,-2.2053,-.7851;4.4269,.2072,-.8861;3.883,-1.36,-.2617;4.1643,-1.1427,-1.9968;2.8003,1.6562,-2.2846;2.6581,.2689,-3.3722;1.2026,1.0203,-2.6991;-2.0261,2.2034,.9621;-3.2659,1.5166,2.0292;-1.6076,1.6984,2.6092;-1.6464,-.6915,3.2928;-1.8968,-1.9771,2.0897;-3.253,-.9513,2.5872;-1.3634,-2.101,-.3374;-4.0637,1.2227,-.0086;-2.5603,-2.8747,-2.343;-5.2597,.448,-2.0022;-4.5219,-1.6026,-3.1972; Optimization CONF9 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 39 40 79 16 14 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 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 1 1 1 1 1 1 24.5000000 5.6000000 4.5500000 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 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 R40 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 2.0163 1.2346 1.4844 1.3457 1.0105 1.5476 1.5462 1.5385 1.5354 1.5373 1.5361 1.5393 1.5317 1.0883 1.0932 1.0922 1.0939 1.0924 1.0943 1.0932 1.0924 1.0937 1.0896 1.4014 1.3974 1.0901 1.0916 1.092 1.0939 1.0926 1.0912 1.3924 1.0835 1.3972 1.0821 1.3963 1.0845 1.3931 1.0845 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A66 A67 A68 A69 A70 A71 A72 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 125.0431 116.7708 118.161 106.0008 108.9547 114.0844 108.7295 109.3858 109.5244 109.658 108.9875 106.2839 113.6791 108.8569 109.1108 113.816 105.8286 102.3066 115.8177 108.2008 110.0193 109.1311 111.7145 111.4208 107.9192 108.0649 108.4623 111.5321 111.1809 109.6263 108.3023 107.9542 108.1271 111.3005 108.9968 111.7061 107.999 108.3169 108.411 123.5 122.5731 113.923 119.2396 122.4183 118.307 111.663 110.5972 109.0339 108.8163 108.6723 107.9671 110.3795 111.0803 109.4818 108.8543 108.5412 108.4431 121.0855 119.5665 119.3432 120.7634 120.5322 118.7022 120.1555 119.6835 120.1608 120.4201 119.4724 120.1067 119.2664 120.3538 120.3797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D93 D94 D95 D96 D97 D98 D99 D100 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 40 57.676 -67.3484 175.1859 -120.4605 114.5151 -2.9506 0.1347 -179.158 178.2475 -1.0451 -178.0842 -55.0764 68.9377 65.0643 -171.928 -47.9139 -57.659 65.3488 -170.6371 -174.0611 66.685 -54.8082 -57.0583 -176.3122 62.1946 62.5068 -56.7471 -178.2403 -66.0102 54.983 174.4832 178.8899 -60.1169 59.3833 59.4112 -179.5956 -60.0954 60.4036 179.4152 -60.8123 178.9174 -62.0711 57.7014 -62.0084 57.0032 176.7757 46.1469 -136.0455 168.4173 -13.7751 -69.7429 108.0646 65.3856 -173.2808 -54.7097 -57.2545 64.0791 -177.3498 -178.9532 -57.6196 60.9515 61.1684 -59.6732 -179.4095 179.2098 58.3682 -61.3682 -56.2152 -177.0568 63.2069 70.5093 -110.1906 -56.6059 122.6942 -179.6694 -0.3693 178.4468 -2.3574 0.5489 179.7446 -178.1721 2.3761 -0.345 -179.7968 -0.3693 179.4943 -179.5668 0.2968 -0.0376 -179.7165 179.424 -0.2548 -0.0248 179.8657 -179.8878 0.0026 0.2259 -179.6645 179.9027 0.0123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00204 0.00217 0.00310 0.00366 0.00376 0.00402 0.00495 0.00624 0.00925 0.01477 0.01702 0.01727 0.01837 0.02319 0.02358 0.02457 0.02644 0.02861 0.02921 0.03310 0.03648 0.04441 0.04481 0.04489 0.04510 0.04510 0.04540 0.04562 0.04638 0.04649 0.04674 0.04812 0.04910 0.04986 0.05277 0.05639 0.06408 0.06737 0.07522 0.09826 0.10728 0.11511 0.11854 0.11929 0.11974 0.12066 0.12109 0.12351 0.12419 0.12739 0.13196 0.13390 0.13520 0.13648 0.14237 0.14442 0.14529 0.14786 0.14872 0.14932 0.15475 0.15524 0.17798 0.17851 0.17921 0.18811 0.18918 0.19128 0.19373 0.19631 0.20482 0.23027 0.23942 0.24981 0.26321 0.27015 0.27297 0.27765 0.27931 0.28171 0.31017 0.31397 0.33013 0.33106 0.33252 0.33286 0.33335 0.33420 0.33559 0.33661 0.33680 0.33759 0.33913 0.34090 0.34211 0.34347 0.34411 0.34542 0.34602 0.35406 0.35451 0.35614 0.35733 0.36051 0.36843 0.39173 0.40726 0.41965 0.46082 0.46223 0.46348 0.47902 0.50007 0.73927 Angle between quadratic step and forces= 72.77 degrees. 1 2 0.00037906 0.00000046 0.00000018 0.00000006 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 R40 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 A66 A67 A68 A69 A70 A71 A72 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 D93 D94 D95 D96 D97 D98 D99 D100 3.81023 2.33314 2.80513 2.54300 1.90954 2.92452 2.92186 2.90732 2.90142 2.90509 2.90273 2.90876 2.89449 2.05650 2.06577 2.06396 2.06723 2.06438 2.06796 2.06584 2.06441 2.06674 2.05912 2.64829 2.64066 2.05994 2.06276 2.06353 2.06718 2.06464 2.06215 2.63117 2.04753 2.64040 2.04491 2.63860 2.04946 2.63259 2.04948 2.04894 2.18241 2.03804 2.06230 1.85006 1.90162 1.99115 1.89769 1.90914 1.91156 1.91389 1.90219 1.85500 1.98407 1.89991 1.90434 1.98646 1.84706 1.78559 2.02140 1.88846 1.92020 1.90470 1.94979 1.94466 1.88354 1.88609 1.89302 1.94660 1.94047 1.91334 1.89023 1.88416 1.88717 1.94256 1.90235 1.94964 1.88494 1.89049 1.89213 2.15548 2.13930 1.98833 2.08112 2.13660 2.06485 1.94889 1.93028 1.90300 1.89920 1.89669 1.88438 1.92649 1.93872 1.91082 1.89987 1.89440 1.89269 2.11334 2.08683 2.08293 2.10772 2.10368 2.07174 2.09711 2.08887 2.09720 2.10173 2.08519 2.09626 2.08159 2.10057 2.10102 1.00664 -1.17545 3.05757 -2.10243 1.99867 -0.05150 0.00235 -3.12690 3.11101 -0.01824 -3.10816 -0.96126 1.20319 1.13559 -3.00071 -0.83625 -1.00634 1.14055 -2.97818 -3.03794 1.16387 -0.95658 -0.99586 -3.07723 1.08550 1.09095 -0.99042 -3.11088 -1.15210 0.95963 3.04531 3.12222 -1.04924 1.03643 1.03692 -3.13453 -1.04886 1.05424 3.13139 -1.06138 3.12270 -1.08334 1.00708 -1.08225 0.99489 3.08532 0.80542 -2.37444 2.93944 -0.24042 -1.21724 1.88608 1.14119 -3.02432 -0.95486 -0.99928 1.11839 -3.09534 -3.12332 -1.00565 1.06380 1.06759 -1.04149 -3.13129 3.12780 1.01872 -1.07108 -0.98114 -3.09022 1.10317 1.23062 -1.92319 -0.98796 2.14142 -3.13582 -0.00645 3.11448 -0.04114 0.00958 3.13714 -3.10969 0.04147 -0.00602 -3.13805 -0.00645 3.13277 -3.13403 0.00518 -0.00066 -3.13664 3.13154 -0.00445 -0.00043 3.13925 -3.13963 0.00005 0.00394 -3.13574 3.13989 0.00021 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00006 0.00004 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00009 -0.00004 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00005 -0.00010 0.00005 -0.00001 -0.00004 0.00004 -0.00003 0.00004 -0.00002 -0.00003 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00004 -0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00004 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00008 -0.00006 0.00191 0.00190 0.00192 0.00051 0.00042 -0.00149 -0.00158 -0.00003 0.00010 0.00009 -0.00002 0.00011 0.00010 -0.00002 0.00011 0.00009 0.00022 0.00024 0.00023 0.00023 0.00024 0.00023 0.00020 0.00021 0.00020 0.00024 0.00024 0.00024 0.00022 0.00021 0.00021 0.00026 0.00026 0.00025 0.00023 0.00023 0.00023 0.00027 0.00027 0.00027 0.00022 0.00023 0.00022 -0.00005 0.00002 -0.00005 0.00002 -0.00010 -0.00003 0.00010 0.00013 0.00007 0.00002 0.00006 -0.00000 0.00009 0.00012 0.00006 -0.00002 -0.00004 -0.00001 0.00008 0.00007 0.00010 0.00002 0.00001 0.00004 0.00008 0.00017 -0.00002 0.00007 -0.00002 0.00007 0.00003 0.00008 -0.00004 0.00001 -0.00004 -0.00005 0.00004 0.00003 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00000 -0.00001 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00006 0.00004 -0.00000 0.00002 -0.00002 -0.00002 -0.00000 0.00009 -0.00004 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00005 -0.00010 0.00005 -0.00001 -0.00004 0.00004 -0.00003 0.00004 -0.00002 -0.00003 -0.00000 -0.00001 -0.00002 0.00002 0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00004 -0.00000 0.00002 0.00002 -0.00003 0.00000 0.00002 -0.00004 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00008 -0.00008 -0.00006 0.00191 0.00190 0.00192 0.00051 0.00042 -0.00149 -0.00158 -0.00003 0.00010 0.00009 -0.00002 0.00011 0.00010 -0.00002 0.00011 0.00009 0.00022 0.00024 0.00023 0.00023 0.00024 0.00023 0.00020 0.00021 0.00020 0.00024 0.00024 0.00024 0.00022 0.00021 0.00021 0.00026 0.00026 0.00025 0.00023 0.00023 0.00023 0.00027 0.00027 0.00027 0.00022 0.00023 0.00022 -0.00005 0.00002 -0.00005 0.00002 -0.00010 -0.00003 0.00010 0.00013 0.00007 0.00002 0.00006 -0.00000 0.00009 0.00012 0.00006 -0.00002 -0.00004 -0.00001 0.00008 0.00007 0.00010 0.00002 0.00001 0.00004 0.00008 0.00017 -0.00002 0.00007 -0.00002 0.00007 0.00003 0.00008 -0.00004 0.00001 -0.00004 -0.00005 0.00004 0.00003 0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00004 -0.00001 0.00004 -0.00002 0.00003 3.81022 2.33313 2.80514 2.54301 1.90954 2.92457 2.92186 2.90731 2.90144 2.90510 2.90276 2.90878 2.89447 2.05652 2.06577 2.06395 2.06723 2.06438 2.06795 2.06584 2.06440 2.06675 2.05912 2.64829 2.64067 2.05992 2.06275 2.06352 2.06717 2.06465 2.06215 2.63116 2.04753 2.64043 2.04490 2.63862 2.04946 2.63258 2.04949 2.04894 2.18240 2.03805 2.06224 1.85010 1.90161 1.99116 1.89766 1.90912 1.91156 1.91399 1.90215 1.85502 1.98405 1.89988 1.90433 1.98648 1.84711 1.78549 2.02145 1.88845 1.92016 1.90474 1.94976 1.94470 1.88353 1.88605 1.89302 1.94659 1.94045 1.91336 1.89025 1.88416 1.88717 1.94258 1.90237 1.94964 1.88493 1.89048 1.89212 2.15548 2.13932 1.98831 2.08117 2.13656 2.06484 1.94891 1.93030 1.90297 1.89921 1.89671 1.88434 1.92650 1.93871 1.91084 1.89987 1.89440 1.89266 2.11334 2.08682 2.08294 2.10772 2.10370 2.07173 2.09712 2.08888 2.09719 2.10172 2.08519 2.09626 2.08160 2.10056 2.10103 1.00656 -1.17553 3.05751 -2.10053 2.00056 -0.04957 0.00286 -3.12647 3.10951 -0.01982 -3.10818 -0.96116 1.20327 1.13557 -3.00060 -0.83616 -1.00636 1.14066 -2.97809 -3.03772 1.16411 -0.95635 -0.99563 -3.07699 1.08573 1.09115 -0.99022 -3.11068 -1.15185 0.95988 3.04555 3.12243 -1.04902 1.03665 1.03718 -3.13428 -1.04861 1.05447 3.13162 -1.06115 3.12296 -1.08307 1.00735 -1.08203 0.99512 3.08554 0.80536 -2.37442 2.93939 -0.24040 -1.21735 1.88605 1.14129 -3.02419 -0.95479 -0.99926 1.11845 -3.09534 -3.12323 -1.00553 1.06387 1.06757 -1.04153 -3.13129 3.12788 1.01878 -1.07098 -0.98112 -3.09021 1.10321 1.23070 -1.92302 -0.98798 2.14149 -3.13584 -0.00638 3.11452 -0.04106 0.00954 3.13715 -3.10973 0.04142 -0.00599 -3.13802 -0.00643 3.13278 -3.13407 0.00515 -0.00067 -3.13665 3.13154 -0.00444 -0.00042 3.13921 -3.13962 0.00000 0.00393 -3.13570 3.13988 0.00025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001603 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.455592e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 6 10 5 10 20 6 7 8 9 11 12 13 10 19 21 22 23 24 25 26 27 28 29 14 15 30 31 32 33 34 35 16 36 17 37 18 38 18 39 40 2.0163 1.2346 1.4844 1.3457 1.0105 1.5476 1.5462 1.5385 1.5354 1.5373 1.5361 1.5393 1.5317 1.0883 1.0932 1.0922 1.0939 1.0924 1.0943 1.0932 1.0924 1.0937 1.0896 1.4014 1.3974 1.0901 1.0916 1.092 1.0939 1.0926 1.0912 1.3924 1.0835 1.3972 1.0821 1.3963 1.0845 1.3931 1.0845 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A66 A67 A68 A69 A70 A71 A72 5 5 10 6 6 6 7 7 8 3 3 3 11 11 12 1 1 1 4 4 10 4 4 4 21 21 22 4 4 4 24 24 25 4 4 4 27 27 28 2 2 3 5 5 14 5 5 5 30 30 31 5 5 5 33 33 34 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 20 20 7 8 9 8 9 9 11 12 13 12 13 13 4 10 19 10 19 19 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 3 6 6 14 15 15 30 31 32 31 32 32 33 34 35 34 35 35 16 36 36 17 37 37 18 38 38 18 39 39 17 40 40 125.0431 116.7708 118.161 106.0008 108.9547 114.0844 108.7295 109.3858 109.5244 109.658 108.9875 106.2839 113.6791 108.8569 109.1108 113.816 105.8286 102.3066 115.8177 108.2008 110.0193 109.1311 111.7145 111.4208 107.9192 108.0649 108.4623 111.5321 111.1809 109.6263 108.3023 107.9542 108.1271 111.3005 108.9968 111.7061 107.999 108.3169 108.411 123.5 122.5731 113.923 119.2396 122.4183 118.307 111.663 110.5972 109.0339 108.8163 108.6723 107.9671 110.3795 111.0803 109.4818 108.8543 108.5412 108.4431 121.0855 119.5665 119.3432 120.7634 120.5322 118.7022 120.1555 119.6835 120.1608 120.4201 119.4724 120.1067 119.2664 120.3538 120.3797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 D98 D99 10 10 10 20 20 20 5 5 20 20 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 3 3 12 12 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 1 1 4 4 19 19 5 5 15 15 5 5 14 14 11 11 36 36 11 11 37 37 14 14 38 38 15 15 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 5 5 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 11 12 13 11 12 13 2 6 2 6 1 10 19 1 10 19 1 10 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 14 15 14 15 14 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 3 2 3 2 3 16 36 16 36 17 37 17 37 18 38 18 38 18 39 18 39 17 40 17 40 16 40 16 57.676 -67.3484 175.1859 -120.4605 114.5151 -2.9506 0.1347 -179.158 178.2475 -1.0451 -178.0842 -55.0764 68.9377 65.0643 -171.928 -47.9139 -57.659 65.3488 -170.6371 -174.0611 66.685 -54.8082 -57.0583 -176.3122 62.1946 62.5068 -56.7471 -178.2403 -66.0102 54.983 174.4832 178.8899 -60.1169 59.3833 59.4112 -179.5956 -60.0954 60.4036 179.4152 -60.8123 178.9174 -62.0711 57.7014 -62.0084 57.0032 176.7757 46.1469 -136.0455 168.4173 -13.7751 -69.7429 108.0646 65.3856 -173.2808 -54.7097 -57.2545 64.0791 -177.3498 -178.9532 -57.6196 60.9515 61.1684 -59.6732 -179.4095 179.2098 58.3682 -61.3682 -56.2152 -177.0568 63.2069 70.5093 -110.1906 -56.6059 122.6942 -179.6694 -0.3693 178.4468 -2.3574 0.5489 179.7446 -178.1721 2.3761 -0.345 -179.7968 -0.3693 179.4943 -179.5668 0.2968 -0.0376 -179.7165 179.424 -0.2548 -0.0248 179.8657 -179.8878 0.0026 0.2259 -179.6645 179.9027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 574 A 554 A 554 882 574 81 81 1797.5992302493 40 40 40 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 -0.0503266220 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.322826 0.000000 3.718362 2.273607 0.000000 2.996746 3.109159 3.588212 0.000000 4.983540 2.885466 1.484410 4.917987 0.000000 2.016288 2.430367 2.414263 1.547590 3.845478 0.000000 4.343326 3.475751 3.557140 1.546184 4.676963 2.470811 0.000000 3.383013 4.559798 4.735224 1.538489 6.163857 2.511721 2.507050 0.000000 3.395738 3.114390 4.454714 1.535363 5.593286 2.586826 2.514754 2.510614 0.000000 2.845395 1.234645 1.345698 2.608798 2.511643 1.531696 2.956000 3.919057 3.213433 0.000000 5.841243 3.012947 2.470250 5.111052 1.537307 4.443096 4.547267 6.504980 5.560440 3.049670 0.000000 5.032520 3.156799 2.459002 5.719481 1.536060 4.478655 5.804491 6.966224 6.173004 3.113084 2.572845 0.000000 5.953464 4.345345 2.419527 5.863757 1.539252 4.772006 5.451533 6.913623 6.785379 3.724268 2.502441 2.505386 0.000000 6.190272 3.495712 2.913047 4.766617 2.536131 4.459854 3.820287 6.087002 5.315793 3.369536 1.401413 3.860462 3.127061 0.000000 6.706687 3.606379 3.671564 6.127140 2.572789 5.516445 5.631698 7.600406 6.293994 4.035451 1.397375 2.928551 3.511288 2.402883 0.000000 7.278877 4.378185 4.252570 5.527196 3.829245 5.520926 4.412983 6.853420 5.843043 4.496603 2.432602 4.999332 4.388640 1.392356 2.783220 0.000000 7.727992 4.470582 4.807364 6.740687 3.855060 6.409634 6.053615 8.232316 6.749893 5.019052 2.429464 4.321602 4.671006 2.776808 1.397242 2.406708 0.000000 7.988206 4.808475 5.048914 6.481218 4.353898 6.417659 5.530272 7.902536 6.547692 5.217974 2.817371 5.192241 5.036984 2.416926 2.421613 1.396287 1.393107 0.000000 2.486984 3.294721 2.458728 2.152076 3.937540 1.088256 2.743473 2.620767 3.494794 2.161402 4.720728 4.707239 4.524040 4.658173 5.941433 5.817512 6.892894 6.846508 0.000000 3.830500 3.155533 1.010484 3.688197 2.139111 2.496293 3.615773 4.565490 4.827092 2.028671 3.204598 3.156170 2.440679 3.408133 4.501384 4.769551 5.606753 5.724468 2.087035 0.000000 5.151406 4.373950 4.638800 2.166462 5.697878 3.430709 1.093159 2.702884 2.758800 3.999611 5.408309 6.843495 6.445403 4.525842 6.408373 4.847744 6.643652 5.950235 3.698412 4.683772 0.000000 4.662095 2.922392 3.218476 2.198454 4.074209 2.774403 1.092202 3.475314 2.750765 2.658763 3.672102 5.214976 4.979098 2.917675 4.653720 3.420996 4.988236 4.467049 3.218603 3.527731 1.767087 0.000000 4.611630 3.994942 3.401727 2.196094 4.534769 2.670530 1.093929 2.779910 3.480198 3.190460 4.572634 5.796589 5.012375 3.781798 5.812865 4.525251 6.325882 5.782006 2.496687 3.177017 1.770119 1.773786 0.000000 2.955840 4.853360 5.199330 2.189530 6.650523 2.815935 3.476489 1.092425 2.764987 4.288757 7.125353 7.250367 7.463397 6.875769 8.162083 7.699367 8.872551 8.668040 3.004193 5.060173 3.713993 4.343489 3.792748 0.000000 3.710518 5.005399 4.664685 2.186568 6.110020 2.721466 2.757383 1.094315 3.475080 4.135922 6.581189 7.009474 6.626638 6.121054 7.795697 6.984718 8.495951 8.141122 2.369133 4.266820 3.049446 3.783331 2.580265 1.772495 0.000000 4.384129 5.255625 5.584140 2.166068 6.954044 3.464547 2.727454 1.093196 2.742112 4.744111 7.108803 7.836133 7.710393 6.528017 8.162358 7.110501 8.640472 8.166651 3.623676 5.449399 2.464160 3.722234 3.112083 1.767691 1.771159 0.000000 2.943106 3.452671 4.906249 2.183882 6.076450 2.860850 3.480201 2.781711 1.092438 3.603913 6.220012 6.431370 7.309214 6.161101 6.895168 6.771705 7.450759 7.397452 3.790037 5.275164 3.765814 3.763437 4.341093 2.588603 3.789693 3.126844 0.000000 4.373128 4.085285 5.363245 2.155612 6.476391 3.514629 2.750610 2.706546 1.093673 4.192657 6.289047 7.159524 7.616587 5.851936 6.999142 6.185802 7.285144 6.910215 4.291121 5.679913 2.542146 3.087523 3.761793 3.051699 3.718748 2.480510 1.768590 0.000000 3.772897 2.468270 4.188169 2.186815 5.100804 2.868872 2.753997 3.474727 1.089642 2.934778 4.876797 5.616247 6.416243 4.721987 5.440545 5.151590 5.821445 5.691864 3.875128 4.762410 3.104185 2.539256 3.762626 3.787320 4.334916 3.734093 1.768881 1.770932 0.000000 4.701662 2.587904 2.770433 5.477312 2.187224 4.333531 5.717585 6.797682 5.669857 2.931429 2.828054 1.090073 3.471801 4.099696 2.928307 5.103830 4.222370 5.160423 4.800685 3.639463 6.712690 5.086692 5.910729 7.002932 7.008048 7.633637 5.842483 6.668631 5.022838 0.000000 6.110495 4.085566 3.411393 6.739348 2.175020 5.544858 6.706241 8.014707 7.155734 4.144071 2.864833 1.091565 2.728276 4.226779 2.837121 5.221013 4.175843 5.207173 5.744660 4.045729 7.718281 6.032964 6.671311 8.330192 8.039294 8.859391 7.444932 8.113338 6.524640 1.774072 0.000000 4.715622 3.634588 2.646316 5.873934 2.155444 4.464698 6.136624 6.954781 6.449651 3.349352 3.499894 1.091975 2.732103 4.667691 4.007959 5.907315 5.403150 6.220893 4.545027 3.086096 7.215282 5.718050 6.035748 7.131321 6.909622 7.912159 6.586388 7.484473 6.044448 1.772809 1.766152 0.000000 5.746803 4.745583 2.670463 6.090406 2.176841 4.831399 5.880959 6.984351 7.104423 3.981509 3.463151 2.715550 1.093904 4.116991 4.444275 5.428643 5.682457 6.103404 4.436038 2.430461 6.916190 5.571551 5.369691 7.426662 6.607241 7.870687 7.509456 7.992093 6.852010 3.735818 3.015851 2.486070 0.000000 6.239728 4.680888 2.667918 5.688364 2.184660 4.792675 5.042773 6.648826 6.735855 3.939922 2.738709 3.468573 1.092562 2.836413 3.917269 4.045796 4.865942 4.927094 4.423612 2.452153 5.957759 4.634008 4.457503 7.322298 6.270332 7.357564 7.375541 7.458213 6.443899 4.331752 3.752855 3.723262 1.778420 0.000000 6.904303 5.039495 3.376360 6.837172 2.163444 5.776833 6.360019 7.951218 7.660498 4.607741 2.738747 2.758271 1.091242 3.490649 3.374640 4.550318 4.461084 4.964231 5.595075 3.519321 7.317943 5.777718 5.962853 8.508026 7.694567 8.721616 8.196099 8.482042 7.189219 3.754727 2.530260 3.119097 1.773868 1.771685 0.000000 5.846162 3.657659 2.646239 4.243368 2.716826 3.976115 3.182521 5.404429 5.062970 3.186651 2.153237 4.206234 3.056381 1.083504 3.387283 2.142710 3.860256 3.394036 3.978457 2.848206 3.919746 2.503250 2.902059 6.257467 5.299047 5.850428 5.936718 5.567668 4.680222 4.544853 4.723131 4.814345 3.904529 2.488178 3.666882 0.000000 6.802588 3.856456 4.006226 6.678404 2.795650 5.898132 6.387029 8.146497 6.783276 4.368266 2.158709 2.551134 3.743509 3.392920 1.082119 3.865071 2.139053 3.391315 6.348014 4.869051 7.224676 5.458943 6.582698 8.596011 8.359752 8.789142 7.244539 7.576761 5.917298 2.460890 2.208047 3.620974 4.517378 4.397348 3.481591 4.295011 0.000000 7.754992 5.068589 4.897255 5.647810 4.683093 5.879483 4.335931 6.841111 6.007917 5.084599 3.409994 5.960232 5.107838 2.147190 3.867695 1.084525 3.392853 2.155801 6.109839 5.273008 4.555565 3.456216 4.402030 7.774410 6.938543 6.952754 7.019205 6.178491 5.427477 6.082422 6.236802 6.807719 6.112578 4.571088 5.337227 2.460389 4.949579 0.000000 8.494987 5.210487 5.740239 7.646059 4.720513 7.313474 7.031515 9.160747 7.514913 5.892636 3.405859 4.924393 5.536400 3.861303 2.149336 3.393016 1.084541 2.152377 7.856118 6.580533 7.588147 5.955100 7.364973 9.753635 9.480956 9.557355 8.154975 8.037488 6.524937 4.724934 4.622742 6.013857 6.510917 5.825302 5.200758 4.944766 2.450545 4.294576 0.000000 8.912239 5.720804 6.097220 7.232961 5.438101 7.324123 6.213270 8.625129 7.187219 6.191546 3.901614 6.245964 6.080402 3.400960 3.405507 2.157616 2.155025 1.084252 7.781351 6.756963 6.479127 5.162860 6.516835 9.417904 8.906142 8.780840 8.066473 7.421998 6.316476 6.165602 6.214712 7.287251 7.156724 5.914611 5.957644 4.289862 4.284822 2.489098 2.485465 0.000000 C15H22BrNO 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 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1029,-1.1029,-.4455;-.0213,-.1603,-1.256;.3825,-.9427,.8402;-2.0667,1.6167,.269;1.7545,-1.4605,.61;-1.751,.1102,.4298;-.9049,2.3713,.9556;-3.3731,1.9361,1.0162;-2.1836,2.0802,-1.1901;-.3837,-.344,-.0901;2.6594,-.3228,.1098;1.6823,-2.6583,-.3488;2.2698,-1.9408,1.9786;2.6227,.9177,.7608;3.5568,-.4896,-.9483;3.4488,1.9644,.3602;4.3903,.5573,-1.3503;4.3393,1.7887,-.7008;-1.8542,-.1483,1.4818;.0154,-1.0273,1.7779;-1.1287,3.4413,.9653;.0388,2.2302,.424;-.7718,2.0433,1.9907;-4.2302,1.4396,.5554;-3.3165,1.6227,2.0632;-3.5553,3.0137,.9931;-2.985,1.5515,-1.7113;-2.4169,3.1485,-1.2066;-1.2556,1.922,-1.7387;1.3384,-2.3606,-1.3395;2.6603,-3.1337,-.4438;.9867,-3.3967,.0554;1.634,-2.7427,2.365;2.2847,-1.1224,2.7022;3.2855,-2.3247,1.8707;1.9316,1.0707,1.5811;3.6128,-1.4314,-1.4783;3.3958,2.9176,.8749;5.0757,.4063,-2.1771;4.9825,2.6023,-1.0168; 0.5498730 0.2001002 0.1712792 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= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 9.33D-07 NBFU= 553 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= 572 571 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.25704423681 -3289.25704424 1 3.282803595804e+03 -1.141015134043e+04 3.040531781927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549077123 LenY= 7548747073 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12376 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.82D-14 1.00D-09 XBig12= 1.92D+02 5.42D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.82D-14 1.00D-09 XBig12= 2.69D+01 8.92D-01. 120 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 2.13D-01 3.31D-02. 120 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 1.42D-03 3.43D-03. 120 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 3.29D-06 1.59D-04. 95 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 4.32D-09 5.08D-06. 29 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 5.03D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 3.82D-14 1.00D-09 XBig12= 5.88D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 727 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.462 18.224 308.199 -19.534 6.846 282.136 302.834 25.357 318.452 -20.358 10.667 301.841 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20576S 2024-08-22T15:30:16.000 -482.81812 -62.47106 -56.29131 -56.28756 -56.28747 -19.10108 -14.34587 -10.28819 -10.23663 -10.23168 -10.19605 -10.18488 -10.17370 -10.17352 -10.17219 -10.17207 -10.17140 -10.16090 -10.15520 -10.15501 -10.15237 -10.14866 -8.68059 -6.51156 -6.49932 -6.49901 -2.62246 -2.61912 -2.61886 -2.60915 -2.60915 -1.05151 -0.93985 -0.86115 -0.84447 -0.80111 -0.77781 -0.74796 -0.73739 -0.69786 -0.69282 -0.68300 -0.67864 -0.62788 -0.60690 -0.60144 -0.56747 -0.54647 -0.52099 -0.50832 -0.48268 -0.46878 -0.46080 -0.44773 -0.44525 -0.44243 -0.44153 -0.42511 -0.42056 -0.41347 -0.40115 -0.39721 -0.38762 -0.37895 -0.37502 -0.37413 -0.36675 -0.36219 -0.36029 -0.35465 -0.34464 -0.33771 -0.33474 -0.33156 -0.32338 -0.28977 -0.28222 -0.27276 -0.27047 -0.25790 -0.24726 -0.04336 -0.01740 -0.01464 -0.00033 0.01180 0.01442 0.02198 0.02978 0.03320 0.03569 0.03848 0.04180 0.04643 0.04983 0.05488 0.05599 0.05708 0.06412 0.06841 0.06934 0.07324 0.08100 0.08523 0.08689 0.08775 0.09202 0.09482 0.09998 0.10284 0.10866 0.11266 0.11644 0.11877 0.12294 0.12491 0.12937 0.13350 0.13527 0.13605 0.14300 0.14483 0.14727 0.15178 0.15640 0.16207 0.16379 0.16753 0.16981 0.17114 0.17540 0.17845 0.18441 0.18600 0.19388 0.19626 0.19724 0.20016 0.20433 0.20728 0.21164 0.21374 0.21428 0.21776 0.22278 0.22453 0.22976 0.23109 0.23296 0.23544 0.23790 0.24101 0.24622 0.24848 0.24917 0.25255 0.25408 0.25780 0.26112 0.26249 0.26560 0.27176 0.27435 0.27506 0.28033 0.28262 0.28636 0.29060 0.30176 0.30204 0.30502 0.30984 0.31471 0.32026 0.32490 0.32631 0.32829 0.33405 0.33599 0.34342 0.35003 0.35614 0.35921 0.36706 0.37667 0.38088 0.38541 0.38787 0.40264 0.40687 0.40996 0.42016 0.42672 0.44000 0.44579 0.45279 0.45795 0.46927 0.47101 0.48521 0.49956 0.50267 0.50747 0.51607 0.52778 0.52861 0.53304 0.53735 0.54508 0.55080 0.55521 0.55618 0.56385 0.56544 0.57226 0.57665 0.58293 0.59508 0.60304 0.61068 0.61457 0.62327 0.62628 0.63200 0.63742 0.64519 0.65413 0.65546 0.65792 0.65919 0.66782 0.67335 0.68091 0.68747 0.69362 0.70262 0.70461 0.70785 0.70864 0.71062 0.71522 0.72156 0.73029 0.73205 0.73638 0.73974 0.74461 0.74874 0.75406 0.76554 0.77059 0.77673 0.78015 0.78679 0.79701 0.80712 0.80993 0.81374 0.81600 0.82164 0.83189 0.84022 0.84924 0.85324 0.85713 0.87794 0.87963 0.89149 0.89997 0.90914 0.91800 0.92567 0.93696 0.94889 0.95450 0.96464 0.97995 1.00017 1.00945 1.01953 1.02903 1.03575 1.04983 1.06009 1.07720 1.07971 1.09334 1.10184 1.10929 1.12995 1.14224 1.15163 1.15633 1.17562 1.18325 1.18882 1.20605 1.23832 1.25224 1.26722 1.27631 1.29641 1.30729 1.31813 1.32699 1.35455 1.35854 1.40438 1.42543 1.43335 1.45744 1.46818 1.47346 1.47548 1.47841 1.48786 1.49793 1.50316 1.51173 1.52059 1.52266 1.52651 1.53569 1.53860 1.55186 1.55521 1.55923 1.56776 1.58120 1.58627 1.58693 1.59224 1.60408 1.61254 1.61527 1.62990 1.63323 1.64224 1.64674 1.65261 1.66484 1.67176 1.67767 1.69208 1.69370 1.69629 1.71044 1.72315 1.72512 1.73297 1.74971 1.75100 1.75845 1.77570 1.77974 1.78615 1.79334 1.80074 1.80659 1.82039 1.83336 1.83608 1.84390 1.85604 1.86448 1.87152 1.89041 1.89608 1.93456 1.94180 1.94801 1.95170 1.95897 1.97066 1.97216 1.97833 1.98284 1.99000 2.00829 2.01761 2.03385 2.03681 2.05473 2.06954 2.07891 2.08043 2.09804 2.10425 2.11635 2.13538 2.14630 2.15411 2.16055 2.16850 2.17727 2.19977 2.21521 2.22860 2.25229 2.25779 2.27510 2.29109 2.31812 2.34971 2.36121 2.37048 2.38315 2.41348 2.42258 2.42691 2.43641 2.45066 2.45812 2.46521 2.47076 2.48540 2.49255 2.51216 2.51877 2.52744 2.53906 2.54759 2.55246 2.55670 2.56208 2.56559 2.57403 2.57940 2.58194 2.60362 2.60924 2.62260 2.62982 2.64522 2.66417 2.68237 2.68545 2.69798 2.71465 2.71610 2.72276 2.73852 2.74753 2.75265 2.76157 2.76459 2.77579 2.78064 2.79738 2.80919 2.81771 2.82720 2.83664 2.84766 2.85595 2.87492 2.88253 2.89994 2.90157 2.92695 2.93647 2.94580 2.95286 2.96608 2.98153 2.98789 3.00445 3.02295 3.05427 3.06986 3.09579 3.12174 3.13240 3.14067 3.15912 3.20657 3.21127 3.23458 3.24377 3.28856 3.30349 3.34564 3.35779 3.38793 3.40102 3.41190 3.49384 3.53094 3.56843 3.59054 3.63099 3.64724 3.68884 3.78359 3.79991 3.80445 3.80968 3.81655 3.83683 3.84552 3.84764 3.86156 3.86216 3.89220 3.94776 3.99778 4.02613 4.05217 4.10768 4.16878 4.17726 4.20577 4.22584 4.23264 4.28184 4.29309 4.30807 4.37169 4.40142 4.42004 4.58178 4.84368 4.85468 4.98459 5.17383 5.33392 5.81417 6.86043 7.61851 7.67061 7.76186 23.62403 23.76965 23.77774 23.80993 23.90491 23.96906 23.97777 23.98374 23.99473 24.00028 24.00287 24.00680 24.09003 24.10447 24.20000 35.62462 48.10988 50.05010 289.81502 289.86562 289.972131020 .94243 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 39 40 Br O N 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 H H H H H H -0.115931 -0.391395 0.044056 0.707064 0.396463 0.459165 -0.703814 -0.568614 -0.664610 -0.926965 0.797264 -0.524437 -0.683562 -0.254913 -0.490247 -0.439816 -0.321892 -0.197274 0.239293 0.352871 0.169921 0.175587 0.170644 0.153954 0.154951 0.161135 0.156612 0.155964 0.158716 0.173472 0.161354 0.168686 0.170676 0.171392 0.171033 0.169585 0.158389 0.161542 0.162092 0.161589 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O N C C C C C C C C C C C C C C C -0.115931 -0.391395 0.396927 0.707064 0.396463 0.698457 -0.187661 -0.098575 -0.193318 -0.926965 0.797264 -0.020926 -0.170461 -0.085327 -0.331858 -0.278273 -0.159800 -0.035684 -0.00000 7.03048128e-01 9.45051784e-02 2.69842378e+00 2.99462084e+02 1.82236905e+01 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 311.08848 0.99878 -0.04844 -0.00972 0.0483 0.99874 -0.01367 0.01037 0.01318 0.99986 asymmetric 1 0.02639 0.00960 0.00822 0.54987 0.20010 0.17128 898404.7 40.32 42.67 82.16 99.62 103.31 191.18 217.99 223.69 235.75 323.19 337.40 344.47 366.40 386.90 402.87 422.04 445.67 461.73 468.53 478.09 504.24 519.35 589.82 598.37 601.74 624.68 665.57 708.31 731.85 810.60 833.63 910.41 943.16 1026.43 1031.69 1092.76 1100.50 1128.14 1165.49 1235.08 1271.36 1329.83 1342.55 1357.74 1362.37 1372.14 1378.43 1409.63 1433.88 1453.55 1455.28 1459.56 1497.87 1508.29 1516.82 1524.77 1590.52 1621.22 1694.40 1709.05 1712.98 1730.67 1741.57 1758.97 1768.66 1814.96 1824.46 1865.23 1905.86 1954.71 2014.11 2014.93 2015.74 2021.90 2037.72 2053.10 2113.18 2121.18 2126.60 2129.26 2129.86 2131.00 2142.41 2146.04 2153.83 2156.73 2167.50 2191.98 2226.50 2327.18 2356.50 2390.08 4348.72 4354.10 4360.32 4368.50 4383.15 4443.14 4448.40 4451.76 4459.71 4460.01 4467.10 4476.86 4483.79 4488.29 4501.63 4502.55 4552.04 4563.58 4580.21 4590.83 4606.38 5184.99 0.342184 0.361461 0.362405 0.294290 -3288.914860 -3288.895583 -3288.894639 -3288.962754 226.820 74.669 143.361 0.000 0.000 0.000 0.889 2.981 43.101 0.889 2.981 34.100 225.043 68.708 66.160 1 0.593 1.984 5.965 2 0.593 1.984 5.852 3 0.596 1.975 4.555 4 0.598 1.969 4.175 5 0.598 1.967 4.103 6 0.613 1.920 2.904 7 0.619 1.901 2.653 8 0.620 1.897 2.604 9 0.623 1.887 2.505 10 0.649 1.804 1.921 11 0.654 1.788 1.844 12 0.657 1.780 1.807 13 0.665 1.755 1.698 14 0.673 1.730 1.603 15 0.680 1.711 1.534 16 0.688 1.686 1.455 17 0.699 1.655 1.364 18 0.706 1.633 1.305 19 0.710 1.624 1.282 20 0.714 1.611 1.249 21 0.727 1.574 1.164 22 0.735 1.553 1.118 23 0.774 1.449 0.927 24 0.779 1.436 0.906 25 0.781 1.431 0.898 26 0.795 1.396 0.845 27 0.820 1.333 0.759 28 0.848 1.267 0.678 29 0.864 1.231 0.637 30 0.919 1.110 0.517 31 0.936 1.076 0.486 0.107113e+23 22.029841 50.725583 0.785598e+07 6.895201 15.876786 0.100000e+01 0.000000 0.000000 0.215665e+09 8.333780 19.189237 0.632209e+07 6.800861 15.659560 Optimization CONF9 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7870 0.2402 6.8587 7.0917 -126.2902 -114.8136 -122.1744 -6.9157 -5.2555 -0.8625 -5.1974 6.2791 -1.0817 -6.9157 -5.2555 -0.8625 -75.1761 -28.5231 9.5685 -14.5620 0.2859 -26.0338 -27.2800 -20.0647 3.2300 -1.6048 -5571.2480 -1905.0428 -839.3003 119.7037 -98.0187 99.3508 19.4066 22.2661 10.8095 -1149.2884 -1017.4503 -468.1708 -0.1901 17.6979 30.3885 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3289.2570442 3.766E-9 5.625E-6 0.3421843 0.3614612 -3288.895583 -3288.8946389 -3288.9627543 -0.1098227,-3.2587691,3.3685918,-6.2959647,-2.965609,1.1737308 C01 [X(C15H22Br1N1O1)] -0.1214254 -2.4327021 1.3608508 -0.4119652 -0.2529366 -0.0769255 -0.2646072 -0.6107592 -0.2045385 -0.077214 -0.2060706 -0.2850983 -1.0596318 0.3300653 -0.4010477 0.0266161 -1.0631722 0.6056237 0.0487116 0.5389995 -1.2907062 -1.151834 -0.369544 0.4213072 -0.3405864 -0.8552387 0.3270205 0.4355075 0.4010236 -1.2327074 0.1032076 -0.2051347 -0.1216793 -0.1145178 -0.000199 -0.1359634 -0.1117884 0.0172407 0.2261934 1.0357503 0.1801137 -0.1285648 0.1272279 0.5305069 0.2093436 -0.0836738 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0.1033336 0.1127635 0.0914096 0.00722 0.0823982 -0.0358454 -0.1265594 0.002231 -0.1271766 0.0750746 -0.0175103 0.12382 -0.0978668 0.1300233 0.0680193 0.0187983 -0.1019328 0.0114024 0.1031205 0.0828337 -0.0095848 -0.1269696 -0.0099839 0.1149508 -0.0889961 -0.1297053 -0.0913523 -0.0255508 300.4167557|-5.9375529|292.5681413|21.23666|20.8525732|296.8120522 0.000003881 0.000000245 0.000006139 -0.000003579 -0.000009118 -0.000003710 0.000009933 0.000022555 0.000013072 -0.000000196 0.000000086 0.000004270 0.000007813 -0.000003004 -0.000009053 -0.000014378 0.000018167 -0.000000748 0.000007705 0.000001427 -0.000000948 0.000000575 0.000002114 0.000000355 0.000001022 0.000003285 -0.000006161 -0.000001002 0.000006254 0.000006641 0.000000531 -0.000016358 0.000009443 -0.000005303 0.000010816 -0.000007549 -0.000002707 0.000001241 0.000003459 0.000001520 -0.000003952 -0.000008691 0.000001480 0.000003967 0.000006005 0.000008201 -0.000003516 0.000007627 -0.000003833 -0.000009020 -0.000008371 -0.000006469 -0.000001510 0.000004000 0.000002104 0.000006795 0.000007076 -0.000000453 -0.000009848 -0.000012146 -0.000000511 -0.000004311 0.000002067 0.000005943 -0.000000405 -0.000000476 0.000000757 -0.000001105 0.000000321 -0.000003454 0.000004014 -0.000000765 -0.000001103 0.000005066 -0.000001132 0.000002855 0.000003181 0.000000388 -0.000004412 -0.000002846 -0.000005848 -0.000000683 0.000001246 -0.000003202 0.000002006 -0.000001080 -0.000001989 -0.000004414 -0.000002824 -0.000000698 0.000001787 0.000002416 0.000000493 -0.000006001 -0.000000681 -0.000002846 -0.000002315 0.000002428 -0.000001477 0.000000322 0.000000055 0.000001806 0.000001201 -0.000002035 0.000002460 0.000000763 -0.000001568 0.000003378 -0.000002326 -0.000003643 -0.000002908 0.000002622 -0.000005314 0.000002132 -0.000002009 -0.000006403 -0.000001720 0.000002125 -0.000006812 -0.000000694 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6607,2.0276,.6317;-.2839,1.3681,-.7596;-.4041,-.0419,1.0199;2.3236,-.2357,-1.3034;-1.8674,.0417,1.2551;1.7656,.3252,.0267;1.4866,-1.4969,-1.6186;3.7889,-.655,-1.0933;2.234,.7433,-2.4827;.2613,.6127,.0506;-2.6205,-.3827,-.0161;-2.2163,1.4585,1.7349;-2.182,-.9626,2.3783;-2.22,-1.5418,-.6944;-3.7254,.3212,-.5024;-2.8949,-1.9791,-1.831;-4.4076,-.117,-1.6403;-3.9953,-1.2662,-2.3111;2.0249,-.3691,.8237;.1191,-.6615,1.6227;1.9071,-1.9961,-2.4955;.4468,-1.2468,-1.8406;1.502,-2.2053,-.7851;4.4269,.2072,-.8861;3.8831,-1.36,-.2617;4.1643,-1.1427,-1.9968;2.8003,1.6562,-2.2846;2.6581,.2689,-3.3722;1.2026,1.0203,-2.6991;-2.0261,2.2034,.9621;-3.2659,1.5166,2.0292;-1.6076,1.6984,2.6092;-1.6464,-.6915,3.2928;-1.8968,-1.9771,2.0897;-3.253,-.9513,2.5872;-1.3634,-2.101,-.3374;-4.0637,1.2227,-.0086;-2.5603,-2.8747,-2.343;-5.2597,.448,-2.0022;-4.5219,-1.6026,-3.1972; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] 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 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6607,2.0276,.6317;-.2839,1.3681,-.7596;-.4041,-.0419,1.0199;2.3236,-.2357,-1.3034;-1.8674,.0417,1.2551;1.7656,.3252,.0267;1.4866,-1.4969,-1.6186;3.7889,-.655,-1.0933;2.234,.7433,-2.4827;.2613,.6127,.0506;-2.6205,-.3827,-.0161;-2.2163,1.4585,1.7349;-2.182,-.9626,2.3783;-2.22,-1.5418,-.6944;-3.7254,.3212,-.5024;-2.8949,-1.9791,-1.831;-4.4076,-.117,-1.6403;-3.9953,-1.2662,-2.3111;2.0249,-.3691,.8237;.1191,-.6615,1.6227;1.9071,-1.9961,-2.4955;.4468,-1.2468,-1.8406;1.502,-2.2053,-.7851;4.4269,.2072,-.8861;3.883,-1.36,-.2617;4.1643,-1.1427,-1.9968;2.8003,1.6562,-2.2846;2.6581,.2689,-3.3722;1.2026,1.0203,-2.6991;-2.0261,2.2034,.9621;-3.2659,1.5166,2.0292;-1.6076,1.6984,2.6092;-1.6464,-.6915,3.2928;-1.8968,-1.9771,2.0897;-3.253,-.9513,2.5872;-1.3634,-2.101,-.3374;-4.0637,1.2227,-.0086;-2.5603,-2.8747,-2.343;-5.2597,.448,-2.0022;-4.5219,-1.6026,-3.1972; 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 CONF9 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 39 40 79 16 14 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 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 1 1 1 1 1 1 24.5000000 5.6000000 4.5500000 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 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 574 A 554 A 554 882 574 81 81 1797.5992302493 40 40 40 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 -0.0503266220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.322826 0.000000 3.718362 2.273607 0.000000 2.996746 3.109159 3.588212 0.000000 4.983540 2.885466 1.484410 4.917987 0.000000 2.016288 2.430367 2.414263 1.547590 3.845478 0.000000 4.343326 3.475751 3.557140 1.546184 4.676963 2.470811 0.000000 3.383013 4.559798 4.735224 1.538489 6.163857 2.511721 2.507050 0.000000 3.395738 3.114390 4.454714 1.535363 5.593286 2.586826 2.514754 2.510614 0.000000 2.845395 1.234645 1.345698 2.608798 2.511643 1.531696 2.956000 3.919057 3.213433 0.000000 5.841243 3.012947 2.470250 5.111052 1.537307 4.443096 4.547267 6.504980 5.560440 3.049670 0.000000 5.032520 3.156799 2.459002 5.719481 1.536060 4.478655 5.804491 6.966224 6.173004 3.113084 2.572845 0.000000 5.953464 4.345345 2.419527 5.863757 1.539252 4.772006 5.451533 6.913623 6.785379 3.724268 2.502441 2.505386 0.000000 6.190272 3.495712 2.913047 4.766617 2.536131 4.459854 3.820287 6.087002 5.315793 3.369536 1.401413 3.860462 3.127061 0.000000 6.706687 3.606379 3.671564 6.127140 2.572789 5.516445 5.631698 7.600406 6.293994 4.035451 1.397375 2.928551 3.511288 2.402883 0.000000 7.278877 4.378185 4.252570 5.527196 3.829245 5.520926 4.412983 6.853420 5.843043 4.496603 2.432602 4.999332 4.388640 1.392356 2.783220 0.000000 7.727992 4.470582 4.807364 6.740687 3.855060 6.409634 6.053615 8.232316 6.749893 5.019052 2.429464 4.321602 4.671006 2.776808 1.397242 2.406708 0.000000 7.988206 4.808475 5.048914 6.481218 4.353898 6.417659 5.530272 7.902536 6.547692 5.217974 2.817371 5.192241 5.036984 2.416926 2.421613 1.396287 1.393107 0.000000 2.486984 3.294721 2.458728 2.152076 3.937540 1.088256 2.743473 2.620767 3.494794 2.161402 4.720728 4.707239 4.524040 4.658173 5.941433 5.817512 6.892894 6.846508 0.000000 3.830500 3.155533 1.010484 3.688197 2.139111 2.496293 3.615773 4.565490 4.827092 2.028671 3.204598 3.156170 2.440679 3.408133 4.501384 4.769551 5.606753 5.724468 2.087035 0.000000 5.151406 4.373950 4.638800 2.166462 5.697878 3.430709 1.093159 2.702884 2.758800 3.999611 5.408309 6.843495 6.445403 4.525842 6.408373 4.847744 6.643652 5.950235 3.698412 4.683772 0.000000 4.662095 2.922392 3.218476 2.198454 4.074209 2.774403 1.092202 3.475314 2.750765 2.658763 3.672102 5.214976 4.979098 2.917675 4.653720 3.420996 4.988236 4.467049 3.218603 3.527731 1.767087 0.000000 4.611630 3.994942 3.401727 2.196094 4.534769 2.670530 1.093929 2.779910 3.480198 3.190460 4.572634 5.796589 5.012375 3.781798 5.812865 4.525251 6.325882 5.782006 2.496687 3.177017 1.770119 1.773786 0.000000 2.955840 4.853360 5.199330 2.189530 6.650523 2.815935 3.476489 1.092425 2.764987 4.288757 7.125353 7.250367 7.463397 6.875769 8.162083 7.699367 8.872551 8.668040 3.004193 5.060173 3.713993 4.343489 3.792748 0.000000 3.710518 5.005399 4.664685 2.186568 6.110020 2.721466 2.757383 1.094315 3.475080 4.135922 6.581189 7.009474 6.626638 6.121054 7.795697 6.984718 8.495951 8.141122 2.369133 4.266820 3.049446 3.783331 2.580265 1.772495 0.000000 4.384129 5.255625 5.584140 2.166068 6.954044 3.464547 2.727454 1.093196 2.742112 4.744111 7.108803 7.836133 7.710393 6.528017 8.162358 7.110501 8.640472 8.166651 3.623676 5.449399 2.464160 3.722234 3.112083 1.767691 1.771159 0.000000 2.943106 3.452671 4.906249 2.183882 6.076450 2.860850 3.480201 2.781711 1.092438 3.603913 6.220012 6.431370 7.309214 6.161101 6.895168 6.771705 7.450759 7.397452 3.790037 5.275164 3.765814 3.763437 4.341093 2.588603 3.789693 3.126844 0.000000 4.373128 4.085285 5.363245 2.155612 6.476391 3.514629 2.750610 2.706546 1.093673 4.192657 6.289047 7.159524 7.616587 5.851936 6.999142 6.185802 7.285144 6.910215 4.291121 5.679913 2.542146 3.087523 3.761793 3.051699 3.718748 2.480510 1.768590 0.000000 3.772897 2.468270 4.188169 2.186815 5.100804 2.868872 2.753997 3.474727 1.089642 2.934778 4.876797 5.616247 6.416243 4.721987 5.440545 5.151590 5.821445 5.691864 3.875128 4.762410 3.104185 2.539256 3.762626 3.787320 4.334916 3.734093 1.768881 1.770932 0.000000 4.701662 2.587904 2.770433 5.477312 2.187224 4.333531 5.717585 6.797682 5.669857 2.931429 2.828054 1.090073 3.471801 4.099696 2.928307 5.103830 4.222370 5.160423 4.800685 3.639463 6.712690 5.086692 5.910729 7.002932 7.008048 7.633637 5.842483 6.668631 5.022838 0.000000 6.110495 4.085566 3.411393 6.739348 2.175020 5.544858 6.706241 8.014707 7.155734 4.144071 2.864833 1.091565 2.728276 4.226779 2.837121 5.221013 4.175843 5.207173 5.744660 4.045729 7.718281 6.032964 6.671311 8.330192 8.039294 8.859391 7.444932 8.113338 6.524640 1.774072 0.000000 4.715622 3.634588 2.646316 5.873934 2.155444 4.464698 6.136624 6.954781 6.449651 3.349352 3.499894 1.091975 2.732103 4.667691 4.007959 5.907315 5.403150 6.220893 4.545027 3.086096 7.215282 5.718050 6.035748 7.131321 6.909622 7.912159 6.586388 7.484473 6.044448 1.772809 1.766152 0.000000 5.746803 4.745583 2.670463 6.090406 2.176841 4.831399 5.880959 6.984351 7.104423 3.981509 3.463151 2.715550 1.093904 4.116991 4.444275 5.428643 5.682457 6.103404 4.436038 2.430461 6.916190 5.571551 5.369691 7.426662 6.607241 7.870687 7.509456 7.992093 6.852010 3.735818 3.015851 2.486070 0.000000 6.239728 4.680888 2.667918 5.688364 2.184660 4.792675 5.042773 6.648826 6.735855 3.939922 2.738709 3.468573 1.092562 2.836413 3.917269 4.045796 4.865942 4.927094 4.423612 2.452153 5.957759 4.634008 4.457503 7.322298 6.270332 7.357564 7.375541 7.458213 6.443899 4.331752 3.752855 3.723262 1.778420 0.000000 6.904303 5.039495 3.376360 6.837172 2.163444 5.776833 6.360019 7.951218 7.660498 4.607741 2.738747 2.758271 1.091242 3.490649 3.374640 4.550318 4.461084 4.964231 5.595075 3.519321 7.317943 5.777718 5.962853 8.508026 7.694567 8.721616 8.196099 8.482042 7.189219 3.754727 2.530260 3.119097 1.773868 1.771685 0.000000 5.846162 3.657659 2.646239 4.243368 2.716826 3.976115 3.182521 5.404429 5.062970 3.186651 2.153237 4.206234 3.056381 1.083504 3.387283 2.142710 3.860256 3.394036 3.978457 2.848206 3.919746 2.503250 2.902059 6.257467 5.299047 5.850428 5.936718 5.567668 4.680222 4.544853 4.723131 4.814345 3.904529 2.488178 3.666882 0.000000 6.802588 3.856456 4.006226 6.678404 2.795650 5.898132 6.387029 8.146497 6.783276 4.368266 2.158709 2.551134 3.743509 3.392920 1.082119 3.865071 2.139053 3.391315 6.348014 4.869051 7.224676 5.458943 6.582698 8.596011 8.359752 8.789142 7.244539 7.576761 5.917298 2.460890 2.208047 3.620974 4.517378 4.397348 3.481591 4.295011 0.000000 7.754992 5.068589 4.897255 5.647810 4.683093 5.879483 4.335931 6.841111 6.007917 5.084599 3.409994 5.960232 5.107838 2.147190 3.867695 1.084525 3.392853 2.155801 6.109839 5.273008 4.555565 3.456216 4.402030 7.774410 6.938543 6.952754 7.019205 6.178491 5.427477 6.082422 6.236802 6.807719 6.112578 4.571088 5.337227 2.460389 4.949579 0.000000 8.494987 5.210487 5.740239 7.646059 4.720513 7.313474 7.031515 9.160747 7.514913 5.892636 3.405859 4.924393 5.536400 3.861303 2.149336 3.393016 1.084541 2.152377 7.856118 6.580533 7.588147 5.955100 7.364973 9.753635 9.480956 9.557355 8.154975 8.037488 6.524937 4.724934 4.622742 6.013857 6.510917 5.825302 5.200758 4.944766 2.450545 4.294576 0.000000 8.912239 5.720804 6.097220 7.232961 5.438101 7.324123 6.213270 8.625129 7.187219 6.191546 3.901614 6.245964 6.080402 3.400960 3.405507 2.157616 2.155025 1.084252 7.781351 6.756963 6.479127 5.162860 6.516835 9.417904 8.906142 8.780840 8.066473 7.421998 6.316476 6.165602 6.214712 7.287251 7.156724 5.914611 5.957644 4.289862 4.284822 2.489098 2.485465 0.000000 C15H22BrNO 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 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1029,-1.1029,-.4455;-.0213,-.1603,-1.256;.3825,-.9427,.8402;-2.0667,1.6167,.269;1.7545,-1.4605,.61;-1.751,.1102,.4298;-.9049,2.3713,.9556;-3.3731,1.9361,1.0162;-2.1836,2.0802,-1.1901;-.3837,-.344,-.0901;2.6594,-.3228,.1098;1.6823,-2.6583,-.3488;2.2698,-1.9408,1.9786;2.6227,.9177,.7608;3.5568,-.4896,-.9483;3.4488,1.9644,.3602;4.3903,.5573,-1.3503;4.3393,1.7887,-.7008;-1.8542,-.1483,1.4818;.0154,-1.0273,1.7779;-1.1287,3.4413,.9653;.0388,2.2302,.424;-.7718,2.0433,1.9907;-4.2302,1.4396,.5554;-3.3165,1.6227,2.0632;-3.5553,3.0137,.9931;-2.985,1.5515,-1.7113;-2.4169,3.1485,-1.2066;-1.2556,1.922,-1.7387;1.3384,-2.3606,-1.3395;2.6603,-3.1337,-.4438;.9867,-3.3967,.0554;1.634,-2.7427,2.365;2.2847,-1.1224,2.7022;3.2855,-2.3247,1.8707;1.9316,1.0707,1.5811;3.6128,-1.4314,-1.4783;3.3958,2.9176,.8749;5.0757,.4063,-2.1771;4.9825,2.6023,-1.0168; 0.5498730 0.2001002 0.1712792 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= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 9.33D-07 NBFU= 553 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= 572 572 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.25704423699 -3289.25704424 1 3.282803595738e+03 -1.141015133934e+04 3.040531780909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549077123 LenY= 7548747073 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. PT202.300S 2024-08-22T15:30:42.000 -482.81812 -62.47106 -56.29131 -56.28756 -56.28747 -19.10108 -14.34587 -10.28819 -10.23663 -10.23168 -10.19605 -10.18488 -10.17370 -10.17352 -10.17219 -10.17207 -10.17140 -10.16090 -10.15520 -10.15501 -10.15237 -10.14866 -8.68059 -6.51156 -6.49932 -6.49901 -2.62246 -2.61912 -2.61886 -2.60915 -2.60915 -1.05151 -0.93985 -0.86115 -0.84447 -0.80111 -0.77781 -0.74796 -0.73739 -0.69786 -0.69282 -0.68300 -0.67864 -0.62788 -0.60690 -0.60144 -0.56747 -0.54647 -0.52099 -0.50832 -0.48268 -0.46878 -0.46080 -0.44773 -0.44525 -0.44243 -0.44153 -0.42511 -0.42056 -0.41347 -0.40115 -0.39721 -0.38762 -0.37895 -0.37502 -0.37413 -0.36675 -0.36219 -0.36029 -0.35465 -0.34464 -0.33771 -0.33474 -0.33156 -0.32338 -0.28977 -0.28222 -0.27276 -0.27047 -0.25790 -0.24726 -0.04336 -0.01740 -0.01464 -0.00033 0.01180 0.01442 0.02198 0.02978 0.03320 0.03569 0.03848 0.04180 0.04643 0.04983 0.05488 0.05599 0.05708 0.06412 0.06841 0.06934 0.07324 0.08100 0.08523 0.08689 0.08775 0.09202 0.09482 0.09998 0.10284 0.10866 0.11266 0.11644 0.11877 0.12294 0.12491 0.12937 0.13350 0.13527 0.13605 0.14300 0.14483 0.14727 0.15178 0.15640 0.16207 0.16379 0.16753 0.16981 0.17114 0.17540 0.17845 0.18441 0.18600 0.19388 0.19626 0.19724 0.20016 0.20433 0.20728 0.21164 0.21374 0.21428 0.21776 0.22278 0.22453 0.22976 0.23109 0.23296 0.23544 0.23790 0.24101 0.24622 0.24848 0.24917 0.25255 0.25408 0.25780 0.26112 0.26249 0.26560 0.27176 0.27435 0.27506 0.28033 0.28262 0.28636 0.29060 0.30176 0.30204 0.30502 0.30984 0.31471 0.32026 0.32490 0.32631 0.32829 0.33405 0.33599 0.34342 0.35003 0.35614 0.35921 0.36706 0.37667 0.38088 0.38541 0.38787 0.40264 0.40687 0.40996 0.42016 0.42672 0.44000 0.44579 0.45279 0.45795 0.46927 0.47101 0.48521 0.49956 0.50267 0.50747 0.51607 0.52778 0.52861 0.53304 0.53735 0.54508 0.55080 0.55521 0.55618 0.56385 0.56544 0.57226 0.57665 0.58293 0.59508 0.60304 0.61068 0.61457 0.62327 0.62628 0.63200 0.63742 0.64519 0.65413 0.65546 0.65792 0.65919 0.66782 0.67335 0.68091 0.68747 0.69362 0.70262 0.70461 0.70785 0.70864 0.71062 0.71522 0.72156 0.73029 0.73205 0.73638 0.73974 0.74461 0.74874 0.75406 0.76554 0.77059 0.77673 0.78015 0.78679 0.79701 0.80712 0.80993 0.81374 0.81600 0.82164 0.83189 0.84022 0.84924 0.85324 0.85713 0.87794 0.87963 0.89149 0.89997 0.90914 0.91800 0.92567 0.93696 0.94889 0.95450 0.96464 0.97995 1.00017 1.00945 1.01953 1.02903 1.03575 1.04983 1.06009 1.07720 1.07971 1.09334 1.10184 1.10929 1.12995 1.14224 1.15163 1.15633 1.17562 1.18325 1.18882 1.20605 1.23832 1.25224 1.26722 1.27631 1.29641 1.30729 1.31813 1.32699 1.35455 1.35854 1.40438 1.42543 1.43335 1.45744 1.46818 1.47346 1.47548 1.47841 1.48786 1.49793 1.50316 1.51173 1.52059 1.52266 1.52651 1.53569 1.53860 1.55186 1.55521 1.55923 1.56776 1.58120 1.58627 1.58693 1.59224 1.60408 1.61254 1.61527 1.62990 1.63323 1.64224 1.64674 1.65261 1.66484 1.67175 1.67767 1.69208 1.69370 1.69629 1.71044 1.72315 1.72512 1.73297 1.74971 1.75100 1.75845 1.77570 1.77974 1.78615 1.79334 1.80074 1.80659 1.82039 1.83336 1.83608 1.84390 1.85604 1.86448 1.87152 1.89041 1.89608 1.93456 1.94180 1.94801 1.95170 1.95897 1.97066 1.97216 1.97833 1.98284 1.99000 2.00829 2.01761 2.03385 2.03681 2.05473 2.06954 2.07891 2.08043 2.09804 2.10425 2.11635 2.13538 2.14630 2.15411 2.16055 2.16850 2.17727 2.19977 2.21521 2.22860 2.25229 2.25779 2.27510 2.29109 2.31812 2.34971 2.36121 2.37048 2.38315 2.41348 2.42258 2.42691 2.43641 2.45066 2.45812 2.46521 2.47076 2.48540 2.49255 2.51216 2.51877 2.52744 2.53906 2.54759 2.55246 2.55670 2.56208 2.56559 2.57403 2.57940 2.58194 2.60362 2.60924 2.62260 2.62982 2.64522 2.66417 2.68237 2.68545 2.69798 2.71465 2.71610 2.72276 2.73852 2.74753 2.75265 2.76157 2.76459 2.77579 2.78064 2.79738 2.80919 2.81771 2.82720 2.83664 2.84766 2.85595 2.87492 2.88253 2.89994 2.90157 2.92695 2.93647 2.94580 2.95286 2.96608 2.98153 2.98789 3.00445 3.02295 3.05427 3.06986 3.09579 3.12174 3.13240 3.14067 3.15912 3.20657 3.21127 3.23458 3.24377 3.28856 3.30349 3.34564 3.35779 3.38793 3.40102 3.41190 3.49384 3.53094 3.56843 3.59054 3.63099 3.64724 3.68884 3.78359 3.79991 3.80445 3.80968 3.81655 3.83683 3.84552 3.84764 3.86156 3.86216 3.89220 3.94776 3.99778 4.02613 4.05217 4.10768 4.16878 4.17726 4.20577 4.22584 4.23264 4.28184 4.29309 4.30807 4.37169 4.40142 4.42004 4.58178 4.84368 4.85468 4.98459 5.17383 5.33392 5.81417 6.86043 7.61851 7.67061 7.76186 23.62403 23.76965 23.77774 23.80993 23.90491 23.96906 23.97777 23.98374 23.99473 24.00028 24.00287 24.00680 24.09003 24.10447 24.20000 35.62462 48.10988 50.05010 289.81502 289.86562 289.972131020 .94243 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 39 40 Br O N 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 H H H H H H -0.115931 -0.391395 0.044056 0.707064 0.396463 0.459164 -0.703814 -0.568614 -0.664610 -0.926965 0.797264 -0.524437 -0.683562 -0.254912 -0.490247 -0.439815 -0.321892 -0.197274 0.239293 0.352871 0.169921 0.175587 0.170644 0.153954 0.154951 0.161135 0.156612 0.155964 0.158716 0.173472 0.161354 0.168686 0.170676 0.171392 0.171033 0.169585 0.158389 0.161542 0.162092 0.161589 -0.00000 1.7870 0.2402 6.8587 7.0917 -126.2902 -114.8136 -122.1744 -6.9157 -5.2555 -0.8625 -5.1974 6.2791 -1.0817 -6.9157 -5.2555 -0.8625 -75.1762 -28.5231 9.5685 -14.5620 0.2859 -26.0338 -27.2800 -20.0647 3.2300 -1.6048 -5571.2482 -1905.0427 -839.3003 119.7037 -98.0187 99.3508 19.4066 22.2661 10.8095 -1149.2883 -1017.4502 -468.1708 -0.1901 17.6979 30.3885 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJO ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.2570442 RMSD=4.269e-09 Dipole=-0.1214244,-2.4327023,1.3608517 Quadrupole=-0.1098292,-3.2587637,3.3685929,-6.2959629,-2.965614,1.1737317 PG=C01 [X(C15H22Br1N1O1)] 0 2.6606635783 2.027606104 0.6316608494 0 -0.2839116503 1.3681166822 -0.75964127 0 -0.4040868114 -0.0418861379 1.0198923601 0 2.3235817291 -0.2356959193 -1.3033654103 0 -1.8673637338 0.0416576886 1.2550801473 0 1.7656082005 0.3251520333 0.026728757 0 1.4865579339 -1.496931307 -1.6185829145 0 3.7888521821 -0.6550003018 -1.0933289448 0 2.2340097257 0.7432773283 -2.4827416718 0 0.2613405849 0.6127359781 0.0505733788 0 -2.6205357926 -0.3826660859 -0.0161373676 0 -2.2163373855 1.4584954827 1.7349419557 0 -2.1819968743 -0.9626221183 2.3783447316 0 -2.2199827544 -1.5417582956 -0.6943851788 0 -3.7253985798 0.3212283824 -0.5024155907 0 -2.8948623076 -1.9790554351 -1.831031052 0 -4.4076302898 -0.1169578958 -1.6403251613 0 -3.9953319324 -1.2662291196 -2.3110952552 0 2.0248663729 -0.3690518741 0.8237019647 0 0.1191466524 -0.6614877343 1.6227185333 0 1.9070945174 -1.9960546632 -2.4955211241 0 0.4468331538 -1.2468043158 -1.8406491214 0 1.502044098 -2.2052960178 -0.7851199031 0 4.4268625046 0.2072078358 -0.8861268917 0 3.8830504115 -1.3599721175 -0.2616637926 0 4.164333181 -1.1426927795 -1.9967926616 0 2.8003265694 1.6562041338 -2.2845742483 0 2.6581323766 0.2688619395 -3.3722198111 0 1.2026166261 1.0202712985 -2.6991244795 0 -2.0260760026 2.2033555982 0.9621268208 0 -3.2658830464 1.5166473894 2.0291991747 0 -1.6076087794 1.6984267129 2.6091793586 0 -1.6463768507 -0.6914908998 3.292798478 0 -1.8968438016 -1.9770598271 2.0897364483 0 -3.2530048562 -0.9512822171 2.5872054809 0 -1.3633764748 -2.1010259945 -0.337417265 0 -4.0637262938 1.2226898723 -0.0085708065 0 -2.5603274201 -2.8747136458 -2.3429665711 0 -5.2597111468 0.4480280781 -2.0022330065 0 -4.5219009099 -1.6026469366 -3.197182395 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] 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 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6607,2.0276,.6317;-.2839,1.3681,-.7596;-.4041,-.0419,1.0199;2.3236,-.2357,-1.3034;-1.8674,.0417,1.2551;1.7656,.3252,.0267;1.4866,-1.4969,-1.6186;3.7889,-.655,-1.0933;2.234,.7433,-2.4827;.2613,.6127,.0506;-2.6205,-.3827,-.0161;-2.2163,1.4585,1.7349;-2.182,-.9626,2.3783;-2.22,-1.5418,-.6944;-3.7254,.3212,-.5024;-2.8949,-1.9791,-1.831;-4.4076,-.117,-1.6403;-3.9953,-1.2662,-2.3111;2.0249,-.3691,.8237;.1191,-.6615,1.6227;1.9071,-1.9961,-2.4955;.4468,-1.2468,-1.8406;1.502,-2.2053,-.7851;4.4269,.2072,-.8861;3.883,-1.36,-.2617;4.1643,-1.1427,-1.9968;2.8003,1.6562,-2.2846;2.6581,.2689,-3.3722;1.2026,1.0203,-2.6991;-2.0261,2.2034,.9621;-3.2659,1.5166,2.0292;-1.6076,1.6984,2.6092;-1.6464,-.6915,3.2928;-1.8968,-1.9771,2.0897;-3.253,-.9513,2.5872;-1.3634,-2.101,-.3374;-4.0637,1.2227,-.0086;-2.5603,-2.8747,-2.343;-5.2597,.448,-2.0022;-4.5219,-1.6026,-3.1972; 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 CONF9 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 39 40 79 16 14 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 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 1 1 1 1 1 1 24.5000000 5.6000000 4.5500000 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 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 574 A 554 A 554 882 574 81 81 1797.5992302493 40 40 40 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 -0.0503266220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.322826 0.000000 3.718362 2.273607 0.000000 2.996746 3.109159 3.588212 0.000000 4.983540 2.885466 1.484410 4.917987 0.000000 2.016288 2.430367 2.414263 1.547590 3.845478 0.000000 4.343326 3.475751 3.557140 1.546184 4.676963 2.470811 0.000000 3.383013 4.559798 4.735224 1.538489 6.163857 2.511721 2.507050 0.000000 3.395738 3.114390 4.454714 1.535363 5.593286 2.586826 2.514754 2.510614 0.000000 2.845395 1.234645 1.345698 2.608798 2.511643 1.531696 2.956000 3.919057 3.213433 0.000000 5.841243 3.012947 2.470250 5.111052 1.537307 4.443096 4.547267 6.504980 5.560440 3.049670 0.000000 5.032520 3.156799 2.459002 5.719481 1.536060 4.478655 5.804491 6.966224 6.173004 3.113084 2.572845 0.000000 5.953464 4.345345 2.419527 5.863757 1.539252 4.772006 5.451533 6.913623 6.785379 3.724268 2.502441 2.505386 0.000000 6.190272 3.495712 2.913047 4.766617 2.536131 4.459854 3.820287 6.087002 5.315793 3.369536 1.401413 3.860462 3.127061 0.000000 6.706687 3.606379 3.671564 6.127140 2.572789 5.516445 5.631698 7.600406 6.293994 4.035451 1.397375 2.928551 3.511288 2.402883 0.000000 7.278877 4.378185 4.252570 5.527196 3.829245 5.520926 4.412983 6.853420 5.843043 4.496603 2.432602 4.999332 4.388640 1.392356 2.783220 0.000000 7.727992 4.470582 4.807364 6.740687 3.855060 6.409634 6.053615 8.232316 6.749893 5.019052 2.429464 4.321602 4.671006 2.776808 1.397242 2.406708 0.000000 7.988206 4.808475 5.048914 6.481218 4.353898 6.417659 5.530272 7.902536 6.547692 5.217974 2.817371 5.192241 5.036984 2.416926 2.421613 1.396287 1.393107 0.000000 2.486984 3.294721 2.458728 2.152076 3.937540 1.088256 2.743473 2.620767 3.494794 2.161402 4.720728 4.707239 4.524040 4.658173 5.941433 5.817512 6.892894 6.846508 0.000000 3.830500 3.155533 1.010484 3.688197 2.139111 2.496293 3.615773 4.565490 4.827092 2.028671 3.204598 3.156170 2.440679 3.408133 4.501384 4.769551 5.606753 5.724468 2.087035 0.000000 5.151406 4.373950 4.638800 2.166462 5.697878 3.430709 1.093159 2.702884 2.758800 3.999611 5.408309 6.843495 6.445403 4.525842 6.408373 4.847744 6.643652 5.950235 3.698412 4.683772 0.000000 4.662095 2.922392 3.218476 2.198454 4.074209 2.774403 1.092202 3.475314 2.750765 2.658763 3.672102 5.214976 4.979098 2.917675 4.653720 3.420996 4.988236 4.467049 3.218603 3.527731 1.767087 0.000000 4.611630 3.994942 3.401727 2.196094 4.534769 2.670530 1.093929 2.779910 3.480198 3.190460 4.572634 5.796589 5.012375 3.781798 5.812865 4.525251 6.325882 5.782006 2.496687 3.177017 1.770119 1.773786 0.000000 2.955840 4.853360 5.199330 2.189530 6.650523 2.815935 3.476489 1.092425 2.764987 4.288757 7.125353 7.250367 7.463397 6.875769 8.162083 7.699367 8.872551 8.668040 3.004193 5.060173 3.713993 4.343489 3.792748 0.000000 3.710518 5.005399 4.664685 2.186568 6.110020 2.721466 2.757383 1.094315 3.475080 4.135922 6.581189 7.009474 6.626638 6.121054 7.795697 6.984718 8.495951 8.141122 2.369133 4.266820 3.049446 3.783331 2.580265 1.772495 0.000000 4.384129 5.255625 5.584140 2.166068 6.954044 3.464547 2.727454 1.093196 2.742112 4.744111 7.108803 7.836133 7.710393 6.528017 8.162358 7.110501 8.640472 8.166651 3.623676 5.449399 2.464160 3.722234 3.112083 1.767691 1.771159 0.000000 2.943106 3.452671 4.906249 2.183882 6.076450 2.860850 3.480201 2.781711 1.092438 3.603913 6.220012 6.431370 7.309214 6.161101 6.895168 6.771705 7.450759 7.397452 3.790037 5.275164 3.765814 3.763437 4.341093 2.588603 3.789693 3.126844 0.000000 4.373128 4.085285 5.363245 2.155612 6.476391 3.514629 2.750610 2.706546 1.093673 4.192657 6.289047 7.159524 7.616587 5.851936 6.999142 6.185802 7.285144 6.910215 4.291121 5.679913 2.542146 3.087523 3.761793 3.051699 3.718748 2.480510 1.768590 0.000000 3.772897 2.468270 4.188169 2.186815 5.100804 2.868872 2.753997 3.474727 1.089642 2.934778 4.876797 5.616247 6.416243 4.721987 5.440545 5.151590 5.821445 5.691864 3.875128 4.762410 3.104185 2.539256 3.762626 3.787320 4.334916 3.734093 1.768881 1.770932 0.000000 4.701662 2.587904 2.770433 5.477312 2.187224 4.333531 5.717585 6.797682 5.669857 2.931429 2.828054 1.090073 3.471801 4.099696 2.928307 5.103830 4.222370 5.160423 4.800685 3.639463 6.712690 5.086692 5.910729 7.002932 7.008048 7.633637 5.842483 6.668631 5.022838 0.000000 6.110495 4.085566 3.411393 6.739348 2.175020 5.544858 6.706241 8.014707 7.155734 4.144071 2.864833 1.091565 2.728276 4.226779 2.837121 5.221013 4.175843 5.207173 5.744660 4.045729 7.718281 6.032964 6.671311 8.330192 8.039294 8.859391 7.444932 8.113338 6.524640 1.774072 0.000000 4.715622 3.634588 2.646316 5.873934 2.155444 4.464698 6.136624 6.954781 6.449651 3.349352 3.499894 1.091975 2.732103 4.667691 4.007959 5.907315 5.403150 6.220893 4.545027 3.086096 7.215282 5.718050 6.035748 7.131321 6.909622 7.912159 6.586388 7.484473 6.044448 1.772809 1.766152 0.000000 5.746803 4.745583 2.670463 6.090406 2.176841 4.831399 5.880959 6.984351 7.104423 3.981509 3.463151 2.715550 1.093904 4.116991 4.444275 5.428643 5.682457 6.103404 4.436038 2.430461 6.916190 5.571551 5.369691 7.426662 6.607241 7.870687 7.509456 7.992093 6.852010 3.735818 3.015851 2.486070 0.000000 6.239728 4.680888 2.667918 5.688364 2.184660 4.792675 5.042773 6.648826 6.735855 3.939922 2.738709 3.468573 1.092562 2.836413 3.917269 4.045796 4.865942 4.927094 4.423612 2.452153 5.957759 4.634008 4.457503 7.322298 6.270332 7.357564 7.375541 7.458213 6.443899 4.331752 3.752855 3.723262 1.778420 0.000000 6.904303 5.039495 3.376360 6.837172 2.163444 5.776833 6.360019 7.951218 7.660498 4.607741 2.738747 2.758271 1.091242 3.490649 3.374640 4.550318 4.461084 4.964231 5.595075 3.519321 7.317943 5.777718 5.962853 8.508026 7.694567 8.721616 8.196099 8.482042 7.189219 3.754727 2.530260 3.119097 1.773868 1.771685 0.000000 5.846162 3.657659 2.646239 4.243368 2.716826 3.976115 3.182521 5.404429 5.062970 3.186651 2.153237 4.206234 3.056381 1.083504 3.387283 2.142710 3.860256 3.394036 3.978457 2.848206 3.919746 2.503250 2.902059 6.257467 5.299047 5.850428 5.936718 5.567668 4.680222 4.544853 4.723131 4.814345 3.904529 2.488178 3.666882 0.000000 6.802588 3.856456 4.006226 6.678404 2.795650 5.898132 6.387029 8.146497 6.783276 4.368266 2.158709 2.551134 3.743509 3.392920 1.082119 3.865071 2.139053 3.391315 6.348014 4.869051 7.224676 5.458943 6.582698 8.596011 8.359752 8.789142 7.244539 7.576761 5.917298 2.460890 2.208047 3.620974 4.517378 4.397348 3.481591 4.295011 0.000000 7.754992 5.068589 4.897255 5.647810 4.683093 5.879483 4.335931 6.841111 6.007917 5.084599 3.409994 5.960232 5.107838 2.147190 3.867695 1.084525 3.392853 2.155801 6.109839 5.273008 4.555565 3.456216 4.402030 7.774410 6.938543 6.952754 7.019205 6.178491 5.427477 6.082422 6.236802 6.807719 6.112578 4.571088 5.337227 2.460389 4.949579 0.000000 8.494987 5.210487 5.740239 7.646059 4.720513 7.313474 7.031515 9.160747 7.514913 5.892636 3.405859 4.924393 5.536400 3.861303 2.149336 3.393016 1.084541 2.152377 7.856118 6.580533 7.588147 5.955100 7.364973 9.753635 9.480956 9.557355 8.154975 8.037488 6.524937 4.724934 4.622742 6.013857 6.510917 5.825302 5.200758 4.944766 2.450545 4.294576 0.000000 8.912239 5.720804 6.097220 7.232961 5.438101 7.324123 6.213270 8.625129 7.187219 6.191546 3.901614 6.245964 6.080402 3.400960 3.405507 2.157616 2.155025 1.084252 7.781351 6.756963 6.479127 5.162860 6.516835 9.417904 8.906142 8.780840 8.066473 7.421998 6.316476 6.165602 6.214712 7.287251 7.156724 5.914611 5.957644 4.289862 4.284822 2.489098 2.485465 0.000000 C15H22BrNO 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 0 0 290.0705999999998 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0.5498730 0.2001002 0.1712792 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= 554 RedAO= T EigKep= 1.36D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 9.33D-07 NBFU= 553 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= 572 572 572 572 572 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.25704423699 -3289.25704424 1 3.282803595738e+03 -1.141015133934e+04 3.040531780909e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549077123 LenY= 7548747073 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 4.7095 263.26 0.0007 0.000 79 82 -0.35295 81 82 0.58470 -3289.08397322 2 Singlet-A 5.1875 239.00 0.0291 0.000 79 82 0.48915 80 82 0.30961 81 82 0.34526 81 84 -0.11587 3 Singlet-A 5.2488 236.21 0.0029 0.000 78 82 -0.14122 79 82 0.22444 80 82 -0.25241 80 83 -0.34212 80 84 0.14393 81 82 0.11679 81 83 0.19254 81 84 0.40046 4 Singlet-A 5.2698 235.27 0.0069 0.000 77 82 0.49153 78 82 -0.47011 79 82 -0.12929 5 Singlet-A 5.3382 232.26 0.0023 0.000 79 82 -0.19989 80 82 0.57186 80 83 -0.21619 81 84 0.22922 6 Singlet-A 5.5182 224.68 0.0060 0.000 76 82 0.61084 77 82 0.22641 78 82 0.16332 81 82 0.12078 7 Singlet-A 5.6844 218.11 0.0768 0.000 76 82 -0.26131 77 82 0.42337 78 82 0.43425 81 83 0.17902 8 Singlet-A 5.7381 216.07 0.0581 0.000 76 82 0.10449 77 82 -0.11683 78 82 -0.11897 80 83 0.13412 80 84 0.24207 81 83 0.55767 81 84 -0.22492 9 Singlet-A 6.0839 203.79 0.0042 0.000 81 85 0.66470 81 86 -0.12446 81 87 0.17222 10 Singlet-A 6.1210 202.56 0.0275 0.000 77 83 0.18412 78 83 0.50719 79 83 0.34783 79 84 -0.14816 80 83 0.14655 80 84 -0.10922 81 84 0.15080 PT8735.700S 2024-08-22T15:48:59.000 -482.81812 -62.47106 -56.29131 -56.28756 -56.28747 -19.10108 -14.34587 -10.28819 -10.23663 -10.23168 -10.19605 -10.18488 -10.17370 -10.17352 -10.17219 -10.17207 -10.17140 -10.16090 -10.15520 -10.15501 -10.15237 -10.14866 -8.68059 -6.51156 -6.49932 -6.49901 -2.62246 -2.61912 -2.61886 -2.60915 -2.60915 -1.05151 -0.93985 -0.86115 -0.84447 -0.80111 -0.77781 -0.74796 -0.73739 -0.69786 -0.69282 -0.68300 -0.67864 -0.62788 -0.60690 -0.60144 -0.56747 -0.54647 -0.52099 -0.50832 -0.48268 -0.46878 -0.46080 -0.44773 -0.44525 -0.44243 -0.44153 -0.42511 -0.42056 -0.41347 -0.40115 -0.39721 -0.38762 -0.37895 -0.37502 -0.37413 -0.36675 -0.36219 -0.36029 -0.35465 -0.34464 -0.33771 -0.33474 -0.33156 -0.32338 -0.28977 -0.28222 -0.27276 -0.27047 -0.25790 -0.24726 -0.04336 -0.01740 -0.01464 -0.00033 0.01180 0.01442 0.02198 0.02978 0.03320 0.03569 0.03848 0.04180 0.04643 0.04983 0.05488 0.05599 0.05708 0.06412 0.06841 0.06934 0.07324 0.08100 0.08523 0.08689 0.08775 0.09202 0.09482 0.09998 0.10284 0.10866 0.11266 0.11644 0.11877 0.12294 0.12491 0.12937 0.13350 0.13527 0.13605 0.14300 0.14483 0.14727 0.15178 0.15640 0.16207 0.16379 0.16753 0.16981 0.17114 0.17540 0.17845 0.18441 0.18600 0.19388 0.19626 0.19724 0.20016 0.20433 0.20728 0.21164 0.21374 0.21428 0.21776 0.22278 0.22453 0.22976 0.23109 0.23296 0.23544 0.23790 0.24101 0.24622 0.24848 0.24917 0.25255 0.25408 0.25780 0.26112 0.26249 0.26560 0.27176 0.27435 0.27506 0.28033 0.28262 0.28636 0.29060 0.30176 0.30204 0.30502 0.30984 0.31471 0.32026 0.32490 0.32631 0.32829 0.33405 0.33599 0.34342 0.35003 0.35614 0.35921 0.36706 0.37667 0.38088 0.38541 0.38787 0.40264 0.40687 0.40996 0.42016 0.42672 0.44000 0.44579 0.45279 0.45795 0.46927 0.47101 0.48521 0.49956 0.50267 0.50747 0.51607 0.52778 0.52861 0.53304 0.53735 0.54508 0.55080 0.55521 0.55618 0.56385 0.56544 0.57226 0.57665 0.58293 0.59508 0.60304 0.61068 0.61457 0.62327 0.62628 0.63200 0.63742 0.64519 0.65413 0.65546 0.65792 0.65919 0.66782 0.67335 0.68091 0.68747 0.69362 0.70262 0.70461 0.70785 0.70864 0.71062 0.71522 0.72156 0.73029 0.73205 0.73638 0.73974 0.74461 0.74874 0.75406 0.76554 0.77059 0.77673 0.78015 0.78679 0.79701 0.80712 0.80993 0.81374 0.81600 0.82164 0.83189 0.84022 0.84924 0.85324 0.85713 0.87794 0.87963 0.89149 0.89997 0.90914 0.91800 0.92567 0.93696 0.94889 0.95450 0.96464 0.97995 1.00017 1.00945 1.01953 1.02903 1.03575 1.04983 1.06009 1.07720 1.07971 1.09334 1.10184 1.10929 1.12995 1.14224 1.15163 1.15633 1.17562 1.18325 1.18882 1.20605 1.23832 1.25224 1.26722 1.27631 1.29641 1.30729 1.31813 1.32699 1.35455 1.35854 1.40438 1.42543 1.43335 1.45744 1.46818 1.47346 1.47548 1.47841 1.48786 1.49793 1.50316 1.51173 1.52059 1.52266 1.52651 1.53569 1.53860 1.55186 1.55521 1.55923 1.56776 1.58120 1.58627 1.58693 1.59224 1.60408 1.61254 1.61527 1.62990 1.63323 1.64224 1.64674 1.65261 1.66484 1.67175 1.67767 1.69208 1.69370 1.69629 1.71044 1.72315 1.72512 1.73297 1.74971 1.75100 1.75845 1.77570 1.77974 1.78615 1.79334 1.80074 1.80659 1.82039 1.83336 1.83608 1.84390 1.85604 1.86448 1.87152 1.89041 1.89608 1.93456 1.94180 1.94801 1.95170 1.95897 1.97066 1.97216 1.97833 1.98284 1.99000 2.00829 2.01761 2.03385 2.03681 2.05473 2.06954 2.07891 2.08043 2.09804 2.10425 2.11635 2.13538 2.14630 2.15411 2.16055 2.16850 2.17727 2.19977 2.21521 2.22860 2.25229 2.25779 2.27510 2.29109 2.31812 2.34971 2.36121 2.37048 2.38315 2.41348 2.42258 2.42691 2.43641 2.45066 2.45812 2.46521 2.47076 2.48540 2.49255 2.51216 2.51877 2.52744 2.53906 2.54759 2.55246 2.55670 2.56208 2.56559 2.57403 2.57940 2.58194 2.60362 2.60924 2.62260 2.62982 2.64522 2.66417 2.68237 2.68545 2.69798 2.71465 2.71610 2.72276 2.73852 2.74753 2.75265 2.76157 2.76459 2.77579 2.78064 2.79738 2.80919 2.81771 2.82720 2.83664 2.84766 2.85595 2.87492 2.88253 2.89994 2.90157 2.92695 2.93647 2.94580 2.95286 2.96608 2.98153 2.98789 3.00445 3.02295 3.05427 3.06986 3.09579 3.12174 3.13240 3.14067 3.15912 3.20657 3.21127 3.23458 3.24377 3.28856 3.30349 3.34564 3.35779 3.38793 3.40102 3.41190 3.49384 3.53094 3.56843 3.59054 3.63099 3.64724 3.68884 3.78359 3.79991 3.80445 3.80968 3.81655 3.83683 3.84552 3.84764 3.86156 3.86216 3.89220 3.94776 3.99778 4.02613 4.05217 4.10768 4.16878 4.17726 4.20577 4.22584 4.23264 4.28184 4.29309 4.30807 4.37169 4.40142 4.42004 4.58178 4.84368 4.85468 4.98459 5.17383 5.33392 5.81417 6.86043 7.61851 7.67061 7.76186 23.62403 23.76965 23.77774 23.80993 23.90491 23.96906 23.97777 23.98374 23.99473 24.00028 24.00287 24.00680 24.09003 24.10447 24.20000 35.62462 48.10988 50.05010 289.81502 289.86562 289.972131020 .94243 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 39 40 Br O N 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 H H H H H H -0.115931 -0.391395 0.044056 0.707064 0.396463 0.459164 -0.703814 -0.568614 -0.664610 -0.926965 0.797264 -0.524437 -0.683562 -0.254912 -0.490247 -0.439815 -0.321892 -0.197274 0.239293 0.352871 0.169921 0.175587 0.170644 0.153954 0.154951 0.161135 0.156612 0.155964 0.158716 0.173472 0.161354 0.168686 0.170676 0.171392 0.171033 0.169585 0.158389 0.161542 0.162092 0.161589 -0.00000 1.7870 0.2402 6.8587 7.0917 -126.2902 -114.8136 -122.1744 -6.9157 -5.2555 -0.8625 -5.1974 6.2791 -1.0817 -6.9157 -5.2555 -0.8625 -75.1762 -28.5231 9.5685 -14.5620 0.2859 -26.0338 -27.2800 -20.0647 3.2300 -1.6048 -5571.2482 -1905.0427 -839.3003 119.7037 -98.0187 99.3508 19.4066 22.2661 10.8095 -1149.2883 -1017.4502 -468.1708 -0.1901 17.6979 30.3885 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJO ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.2570442 RMSD=3.749e-09 PG=C01 [X(C15H22Br1N1O1)] 0 2.6606635783 2.027606104 0.6316608494 0 -0.2839116503 1.3681166822 -0.75964127 0 -0.4040868114 -0.0418861379 1.0198923601 0 2.3235817291 -0.2356959193 -1.3033654103 0 -1.8673637338 0.0416576886 1.2550801473 0 1.7656082005 0.3251520333 0.026728757 0 1.4865579339 -1.496931307 -1.6185829145 0 3.7888521821 -0.6550003018 -1.0933289448 0 2.2340097257 0.7432773283 -2.4827416718 0 0.2613405849 0.6127359781 0.0505733788 0 -2.6205357926 -0.3826660859 -0.0161373676 0 -2.2163373855 1.4584954827 1.7349419557 0 -2.1819968743 -0.9626221183 2.3783447316 0 -2.2199827544 -1.5417582956 -0.6943851788 0 -3.7253985798 0.3212283824 -0.5024155907 0 -2.8948623076 -1.9790554351 -1.831031052 0 -4.4076302898 -0.1169578958 -1.6403251613 0 -3.9953319324 -1.2662291196 -2.3110952552 0 2.0248663729 -0.3690518741 0.8237019647 0 0.1191466524 -0.6614877343 1.6227185333 0 1.9070945174 -1.9960546632 -2.4955211241 0 0.4468331538 -1.2468043158 -1.8406491214 0 1.502044098 -2.2052960178 -0.7851199031 0 4.4268625046 0.2072078358 -0.8861268917 0 3.8830504115 -1.3599721175 -0.2616637926 0 4.164333181 -1.1426927795 -1.9967926616 0 2.8003265694 1.6562041338 -2.2845742483 0 2.6581323766 0.2688619395 -3.3722198111 0 1.2026166261 1.0202712985 -2.6991244795 0 -2.0260760026 2.2033555982 0.9621268208 0 -3.2658830464 1.5166473894 2.0291991747 0 -1.6076087794 1.6984267129 2.6091793586 0 -1.6463768507 -0.6914908998 3.292798478 0 -1.8968438016 -1.9770598271 2.0897364483 0 -3.2530048562 -0.9512822171 2.5872054809 0 -1.3633764748 -2.1010259945 -0.337417265 0 -4.0637262938 1.2226898723 -0.0085708065 0 -2.5603274201 -2.8747136458 -2.3429665711 0 -5.2597111468 0.4480280781 -2.0022330065 0 -4.5219009099 -1.6026469366 -3.197182395 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H22BrNO)] 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 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6607,2.0276,.6317;-.2839,1.3681,-.7596;-.4041,-.0419,1.0199;2.3236,-.2357,-1.3034;-1.8674,.0417,1.2551;1.7656,.3252,.0267;1.4866,-1.4969,-1.6186;3.7889,-.655,-1.0933;2.234,.7433,-2.4827;.2613,.6127,.0506;-2.6205,-.3827,-.0161;-2.2163,1.4585,1.7349;-2.182,-.9626,2.3783;-2.22,-1.5418,-.6944;-3.7254,.3212,-.5024;-2.8949,-1.9791,-1.831;-4.4076,-.117,-1.6403;-3.9953,-1.2662,-2.3111;2.0249,-.3691,.8237;.1191,-.6615,1.6227;1.9071,-1.9961,-2.4955;.4468,-1.2468,-1.8406;1.502,-2.2053,-.7851;4.4269,.2072,-.8861;3.883,-1.36,-.2617;4.1643,-1.1427,-1.9968;2.8003,1.6562,-2.2846;2.6581,.2689,-3.3722;1.2026,1.0203,-2.6991;-2.0261,2.2034,.9621;-3.2659,1.5166,2.0292;-1.6076,1.6984,2.6092;-1.6464,-.6915,3.2928;-1.8968,-1.9771,2.0897;-3.253,-.9513,2.5872;-1.3634,-2.101,-.3374;-4.0637,1.2227,-.0086;-2.5603,-2.8747,-2.343;-5.2597,.448,-2.0022;-4.5219,-1.6026,-3.1972; 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 CONF9 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 39 40 79 16 14 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 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 1 1 1 1 1 1 24.5000000 5.6000000 4.5500000 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 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 1036 A 926 A 926 1344 1036 81 81 1797.5992302493 40 40 40 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 -0.0503266220 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.322826 0.000000 3.718362 2.273607 0.000000 2.996746 3.109159 3.588212 0.000000 4.983540 2.885466 1.484410 4.917987 0.000000 2.016288 2.430367 2.414263 1.547590 3.845478 0.000000 4.343326 3.475751 3.557140 1.546184 4.676963 2.470811 0.000000 3.383013 4.559798 4.735224 1.538489 6.163857 2.511721 2.507050 0.000000 3.395738 3.114390 4.454714 1.535363 5.593286 2.586826 2.514754 2.510614 0.000000 2.845395 1.234645 1.345698 2.608798 2.511643 1.531696 2.956000 3.919057 3.213433 0.000000 5.841243 3.012947 2.470250 5.111052 1.537307 4.443096 4.547267 6.504980 5.560440 3.049670 0.000000 5.032520 3.156799 2.459002 5.719481 1.536060 4.478655 5.804491 6.966224 6.173004 3.113084 2.572845 0.000000 5.953464 4.345345 2.419527 5.863757 1.539252 4.772006 5.451533 6.913623 6.785379 3.724268 2.502441 2.505386 0.000000 6.190272 3.495712 2.913047 4.766617 2.536131 4.459854 3.820287 6.087002 5.315793 3.369536 1.401413 3.860462 3.127061 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3.430709 1.093159 2.702884 2.758800 3.999611 5.408309 6.843495 6.445403 4.525842 6.408373 4.847744 6.643652 5.950235 3.698412 4.683772 0.000000 4.662095 2.922392 3.218476 2.198454 4.074209 2.774403 1.092202 3.475314 2.750765 2.658763 3.672102 5.214976 4.979098 2.917675 4.653720 3.420996 4.988236 4.467049 3.218603 3.527731 1.767087 0.000000 4.611630 3.994942 3.401727 2.196094 4.534769 2.670530 1.093929 2.779910 3.480198 3.190460 4.572634 5.796589 5.012375 3.781798 5.812865 4.525251 6.325882 5.782006 2.496687 3.177017 1.770119 1.773786 0.000000 2.955840 4.853360 5.199330 2.189530 6.650523 2.815935 3.476489 1.092425 2.764987 4.288757 7.125353 7.250367 7.463397 6.875769 8.162083 7.699367 8.872551 8.668040 3.004193 5.060173 3.713993 4.343489 3.792748 0.000000 3.710518 5.005399 4.664685 2.186568 6.110020 2.721466 2.757383 1.094315 3.475080 4.135922 6.581189 7.009474 6.626638 6.121054 7.795697 6.984718 8.495951 8.141122 2.369133 4.266820 3.049446 3.783331 2.580265 1.772495 0.000000 4.384129 5.255625 5.584140 2.166068 6.954044 3.464547 2.727454 1.093196 2.742112 4.744111 7.108803 7.836133 7.710393 6.528017 8.162358 7.110501 8.640472 8.166651 3.623676 5.449399 2.464160 3.722234 3.112083 1.767691 1.771159 0.000000 2.943106 3.452671 4.906249 2.183882 6.076450 2.860850 3.480201 2.781711 1.092438 3.603913 6.220012 6.431370 7.309214 6.161101 6.895168 6.771705 7.450759 7.397452 3.790037 5.275164 3.765814 3.763437 4.341093 2.588603 3.789693 3.126844 0.000000 4.373128 4.085285 5.363245 2.155612 6.476391 3.514629 2.750610 2.706546 1.093673 4.192657 6.289047 7.159524 7.616587 5.851936 6.999142 6.185802 7.285144 6.910215 4.291121 5.679913 2.542146 3.087523 3.761793 3.051699 3.718748 2.480510 1.768590 0.000000 3.772897 2.468270 4.188169 2.186815 5.100804 2.868872 2.753997 3.474727 1.089642 2.934778 4.876797 5.616247 6.416243 4.721987 5.440545 5.151590 5.821445 5.691864 3.875128 4.762410 3.104185 2.539256 3.762626 3.787320 4.334916 3.734093 1.768881 1.770932 0.000000 4.701662 2.587904 2.770433 5.477312 2.187224 4.333531 5.717585 6.797682 5.669857 2.931429 2.828054 1.090073 3.471801 4.099696 2.928307 5.103830 4.222370 5.160423 4.800685 3.639463 6.712690 5.086692 5.910729 7.002932 7.008048 7.633637 5.842483 6.668631 5.022838 0.000000 6.110495 4.085566 3.411393 6.739348 2.175020 5.544858 6.706241 8.014707 7.155734 4.144071 2.864833 1.091565 2.728276 4.226779 2.837121 5.221013 4.175843 5.207173 5.744660 4.045729 7.718281 6.032964 6.671311 8.330192 8.039294 8.859391 7.444932 8.113338 6.524640 1.774072 0.000000 4.715622 3.634588 2.646316 5.873934 2.155444 4.464698 6.136624 6.954781 6.449651 3.349352 3.499894 1.091975 2.732103 4.667691 4.007959 5.907315 5.403150 6.220893 4.545027 3.086096 7.215282 5.718050 6.035748 7.131321 6.909622 7.912159 6.586388 7.484473 6.044448 1.772809 1.766152 0.000000 5.746803 4.745583 2.670463 6.090406 2.176841 4.831399 5.880959 6.984351 7.104423 3.981509 3.463151 2.715550 1.093904 4.116991 4.444275 5.428643 5.682457 6.103404 4.436038 2.430461 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4.544853 4.723131 4.814345 3.904529 2.488178 3.666882 0.000000 6.802588 3.856456 4.006226 6.678404 2.795650 5.898132 6.387029 8.146497 6.783276 4.368266 2.158709 2.551134 3.743509 3.392920 1.082119 3.865071 2.139053 3.391315 6.348014 4.869051 7.224676 5.458943 6.582698 8.596011 8.359752 8.789142 7.244539 7.576761 5.917298 2.460890 2.208047 3.620974 4.517378 4.397348 3.481591 4.295011 0.000000 7.754992 5.068589 4.897255 5.647810 4.683093 5.879483 4.335931 6.841111 6.007917 5.084599 3.409994 5.960232 5.107838 2.147190 3.867695 1.084525 3.392853 2.155801 6.109839 5.273008 4.555565 3.456216 4.402030 7.774410 6.938543 6.952754 7.019205 6.178491 5.427477 6.082422 6.236802 6.807719 6.112578 4.571088 5.337227 2.460389 4.949579 0.000000 8.494987 5.210487 5.740239 7.646059 4.720513 7.313474 7.031515 9.160747 7.514913 5.892636 3.405859 4.924393 5.536400 3.861303 2.149336 3.393016 1.084541 2.152377 7.856118 6.580533 7.588147 5.955100 7.364973 9.753635 9.480956 9.557355 8.154975 8.037488 6.524937 4.724934 4.622742 6.013857 6.510917 5.825302 5.200758 4.944766 2.450545 4.294576 0.000000 8.912239 5.720804 6.097220 7.232961 5.438101 7.324123 6.213270 8.625129 7.187219 6.191546 3.901614 6.245964 6.080402 3.400960 3.405507 2.157616 2.155025 1.084252 7.781351 6.756963 6.479127 5.162860 6.516835 9.417904 8.906142 8.780840 8.066473 7.421998 6.316476 6.165602 6.214712 7.287251 7.156724 5.914611 5.957644 4.289862 4.284822 2.489098 2.485465 0.000000 C15H22BrNO 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 0 0 290.0705999999998 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;1;3;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nBr0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1029,-1.1029,-.4455;-.0213,-.1603,-1.256;.3825,-.9427,.8402;-2.0667,1.6167,.269;1.7545,-1.4605,.61;-1.751,.1102,.4298;-.9049,2.3713,.9556;-3.3731,1.9361,1.0162;-2.1836,2.0802,-1.1901;-.3837,-.344,-.0901;2.6594,-.3228,.1098;1.6823,-2.6583,-.3488;2.2698,-1.9408,1.9786;2.6227,.9177,.7608;3.5568,-.4896,-.9483;3.4488,1.9644,.3602;4.3903,.5573,-1.3503;4.3393,1.7887,-.7008;-1.8542,-.1483,1.4818;.0154,-1.0273,1.7779;-1.1287,3.4413,.9653;.0388,2.2302,.424;-.7718,2.0433,1.9907;-4.2302,1.4396,.5554;-3.3165,1.6227,2.0632;-3.5553,3.0137,.9931;-2.985,1.5515,-1.7113;-2.4169,3.1485,-1.2066;-1.2556,1.922,-1.7387;1.3384,-2.3606,-1.3395;2.6603,-3.1337,-.4438;.9867,-3.3967,.0554;1.634,-2.7427,2.365;2.2847,-1.1224,2.7022;3.2855,-2.3247,1.8707;1.9316,1.0707,1.5811;3.6128,-1.4314,-1.4783;3.3958,2.9176,.8749;5.0757,.4063,-2.1771;4.9825,2.6023,-1.0168; 0.5498730 0.2001002 0.1712792 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= 926 RedAO= T EigKep= 1.18D-06 NBF= 926 NBsUse= 924 1.00D-06 EigRej= 8.92D-07 NBFU= 924 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= 1024 1024 1024 1024 1024 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.26304770278 -3289.30478234189 -0.041734639101 -3289.30475971780 0.000022624082 -3289.30492773118 -0.000168013380 -3289.30494480406 -0.000017072873 -3289.30494736211 -0.000002558053 -3289.30494750911 -0.000000147001 -3289.30494752930 -0.000000020186 -3289.30494752992 -0.000000000627 -3289.30494753001 -0.000000000086 -3289.30494753014 -0.000000000133 -3289.30494753 11 3.282668342341e+03 -1.141024812332e+04 3.040715914991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547582567 LenY= 7546508235 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.55574 0.56110 0.56217 0.56324 0.56785 0.57477 0.57654 0.58178 0.58373 0.58827 0.59175 0.59525 0.59817 0.60348 0.60472 0.60845 0.61218 0.61341 0.61755 0.61895 0.62521 0.63460 0.63555 0.63961 0.64232 0.64994 0.65068 0.65660 0.66206 0.66644 0.67111 0.67824 0.68571 0.68807 0.69250 0.70287 0.70405 0.71486 0.71627 0.71994 0.72357 0.73177 0.73329 0.73835 0.74005 0.75147 0.75211 0.75595 0.76257 0.76796 0.77144 0.77433 0.77557 0.78211 0.79218 0.79875 0.80356 0.80513 0.81346 0.81824 0.81907 0.82522 0.83339 0.83545 0.84278 0.84730 0.85124 0.85794 0.86052 0.87076 0.87800 0.89127 0.89668 0.89959 0.90372 0.90769 0.92152 0.92342 0.92948 0.94085 0.94678 0.94966 0.95213 0.96476 0.97028 0.98175 0.98548 0.98952 1.00107 1.00721 1.01423 1.01780 1.01934 1.02514 1.03601 1.03738 1.04188 1.04538 1.05695 1.06331 1.06635 1.07356 1.07691 1.07995 1.08131 1.09309 1.09982 1.10334 1.11297 1.11683 1.12873 1.13106 1.13754 1.14192 1.14851 1.15590 1.15662 1.16303 1.16969 1.17914 1.18091 1.18728 1.18968 1.19249 1.19940 1.20246 1.20439 1.21177 1.22153 1.22351 1.23609 1.23714 1.24428 1.24671 1.25090 1.25279 1.25474 1.25939 1.26455 1.26991 1.27383 1.28552 1.29086 1.29958 1.30050 1.31200 1.31717 1.32154 1.32646 1.32764 1.34002 1.34204 1.34853 1.35099 1.36355 1.36629 1.37162 1.37758 1.38203 1.38894 1.39204 1.39716 1.40486 1.40741 1.41334 1.42012 1.42385 1.42756 1.43249 1.43519 1.44288 1.44548 1.44740 1.45492 1.46100 1.46366 1.46958 1.48070 1.48865 1.49646 1.50007 1.50568 1.51098 1.51709 1.51998 1.52601 1.53052 1.53475 1.54027 1.54853 1.55729 1.56101 1.56482 1.57256 1.57673 1.58104 1.58332 1.59247 1.59697 1.60444 1.61778 1.62209 1.63474 1.63947 1.64153 1.65124 1.65165 1.65678 1.66884 1.67750 1.68458 1.69110 1.69652 1.70621 1.71690 1.71747 1.73680 1.74299 1.76029 1.77198 1.77749 1.78871 1.79153 1.81561 1.81700 1.82467 1.82967 1.83005 1.83337 1.85781 1.86420 1.87174 1.87596 1.89536 1.90127 1.91252 1.91794 1.92366 1.93047 1.93790 1.94567 1.96151 1.96939 1.97667 1.98014 1.98924 1.99659 2.00392 2.02392 2.03961 2.04169 2.05475 2.05873 2.07406 2.08062 2.08648 2.09766 2.10206 2.11709 2.12824 2.13206 2.13579 2.14991 2.15908 2.16561 2.17464 2.17896 2.18739 2.19724 2.21394 2.21545 2.24073 2.24831 2.26849 2.27669 2.29340 2.32498 2.33505 2.34679 2.36670 2.38020 2.38525 2.38739 2.40300 2.41787 2.42781 2.43462 2.45561 2.46053 2.47188 2.47993 2.48323 2.49875 2.51538 2.52831 2.53941 2.56580 2.58593 2.60158 2.60696 2.61552 2.65112 2.68655 2.69665 2.74836 2.76321 2.77211 2.78432 2.79542 2.79827 2.81029 2.81911 2.82276 2.82828 2.83956 2.84353 2.85802 2.86465 2.86650 2.88151 2.88532 2.89036 2.89614 2.90603 2.91099 2.91330 2.92064 2.92478 2.93271 2.94916 2.95332 2.97608 2.97933 2.98708 2.99255 3.00028 3.00268 3.01497 3.02233 3.03356 3.03815 3.05579 3.06188 3.07362 3.07688 3.09047 3.09550 3.11036 3.11259 3.12250 3.13200 3.13688 3.14276 3.15910 3.16948 3.18004 3.18708 3.20332 3.20755 3.20946 3.22251 3.23786 3.24142 3.24756 3.25247 3.26088 3.26622 3.27123 3.27583 3.28488 3.28706 3.29460 3.29866 3.30120 3.30565 3.31463 3.32414 3.33164 3.33526 3.34537 3.35352 3.36212 3.36465 3.38000 3.38517 3.39549 3.40192 3.41276 3.42837 3.43608 3.44331 3.45271 3.45812 3.46498 3.47650 3.48081 3.49314 3.50168 3.51390 3.51645 3.53044 3.54284 3.55358 3.56496 3.58089 3.59235 3.59997 3.60446 3.62113 3.63425 3.65258 3.66136 3.66446 3.67210 3.68946 3.69925 3.71678 3.72791 3.73747 3.75484 3.75670 3.76894 3.77704 3.78289 3.78813 3.80685 3.81573 3.82489 3.83771 3.84260 3.86598 3.87811 3.88908 3.89598 3.90252 3.91096 3.91723 3.92372 3.93748 3.94717 3.96658 3.97381 3.98086 3.99402 4.00291 4.01014 4.02633 4.04398 4.06248 4.08078 4.08251 4.10535 4.11627 4.15469 4.16896 4.17774 4.20276 4.20646 4.20998 4.22055 4.24625 4.24791 4.26559 4.28507 4.30115 4.31187 4.31721 4.33846 4.34514 4.35027 4.35773 4.36235 4.36753 4.37671 4.37779 4.38569 4.39448 4.40577 4.41225 4.41614 4.42399 4.42545 4.43004 4.44407 4.45839 4.47517 4.47894 4.48961 4.49616 4.51518 4.51838 4.52797 4.53179 4.53366 4.56013 4.56177 4.56886 4.57825 4.58659 4.59765 4.60834 4.61173 4.62271 4.63089 4.63741 4.64908 4.66085 4.66475 4.67562 4.68201 4.68800 4.70441 4.71688 4.72845 4.74382 4.75924 4.76423 4.77679 4.79350 4.79615 4.80357 4.81230 4.82967 4.86212 4.88298 4.89324 4.90771 4.91681 4.94224 4.98929 5.00060 5.02109 5.04534 5.05155 5.06409 5.14476 5.18095 5.19822 5.22878 5.33175 5.36593 5.37580 5.42657 5.45943 5.49278 5.50516 5.53954 5.56317 5.62829 5.63646 5.65849 5.69449 5.75871 5.78773 5.82139 5.82268 5.83158 5.84242 5.84674 5.87020 5.87638 5.90512 5.91109 5.92759 5.94623 5.96883 5.97284 5.98510 6.01430 6.10740 6.24290 6.31162 6.33437 6.64785 6.76541 7.01157 7.08784 7.10587 7.11740 7.15839 7.18806 7.20587 7.22588 7.24340 7.25017 7.26460 7.28042 7.28915 7.29832 7.31991 7.32308 7.32570 7.34299 7.34405 7.35050 7.35385 7.37408 7.41637 7.42779 7.44660 7.45898 7.47129 7.48365 7.49314 7.51110 7.55609 7.58695 7.60816 7.62124 7.63737 7.65535 7.66279 7.69582 7.70663 7.73705 7.73907 7.75890 7.76874 7.78803 7.80444 7.81237 7.82218 7.84107 7.88089 7.89995 7.91268 7.96126 7.98638 7.99377 8.00012 8.00533 8.01090 8.03278 8.07014 8.09505 8.10409 8.12826 8.22288 8.23778 8.25073 8.29077 8.30839 8.32619 8.37808 8.40382 8.43854 8.46877 8.51855 8.56731 8.68635 8.71935 8.73665 8.77710 8.81696 8.83594 8.90306 8.90938 9.01554 9.13201 9.39303 10.42021 10.67835 10.90599 11.22891 11.41236 14.49558 14.50793 14.69583 14.86182 15.12824 24.01633 24.28392 24.33991 24.40766 24.41683 24.43471 24.45252 24.51039 24.53596 24.96334 24.97320 25.20249 25.37317 25.40897 25.79524 36.20797 48.29940 50.48025 289.90149 290.01146 290.379701021 .17728 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 39 40 Br O N 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 H H H H H H -0.111556 -0.820423 -0.623195 -0.238071 0.307046 0.541891 -0.565762 -0.293149 -0.480018 0.141836 1.438380 -0.278041 -0.524926 -0.430229 -0.758579 -0.408480 -0.227131 -0.466594 0.180162 0.286613 0.163863 0.250249 0.164338 0.159848 0.156229 0.158196 0.158265 0.154796 0.167662 0.176989 0.175485 0.151505 0.168651 0.174028 0.167911 0.166084 0.154743 0.153073 0.153014 0.155297 -0.00000 1.7721 0.2352 6.8177 7.0482 -126.2767 -114.9054 -121.9779 -6.9993 -5.1319 -0.9542 -5.2234 6.1480 -0.9246 -6.9993 -5.1319 -0.9542 -74.9469 -28.8998 9.3623 -14.8672 0.4194 -24.8058 -27.5028 -19.9947 3.3135 -1.4874 -5569.8650 -1907.1493 -838.7930 115.5013 -94.2817 98.1620 18.6173 22.9678 10.6433 -1152.5281 -1017.8662 -468.2318 -1.1336 17.4683 30.3673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJO ALCAMI 2024-08-22T00:00:00.000 0 Single Point CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.3049475 RMSD=5.783e-09 Dipole=-0.1193619,-2.4169986,1.3539742 Quadrupole=-0.1441445,-3.2430347,3.3871793,-6.2534701,-3.0327246,1.0270269 PG=C01 [X(C15H22Br1N1O1)] 0 2.6606635783 2.027606104 0.6316608494 0 -0.2839116503 1.3681166822 -0.75964127 0 -0.4040868114 -0.0418861379 1.0198923601 0 2.3235817291 -0.2356959193 -1.3033654103 0 -1.8673637338 0.0416576886 1.2550801473 0 1.7656082005 0.3251520333 0.026728757 0 1.4865579339 -1.496931307 -1.6185829145 0 3.7888521821 -0.6550003018 -1.0933289448 0 2.2340097257 0.7432773283 -2.4827416718 0 0.2613405849 0.6127359781 0.0505733788 0 -2.6205357926 -0.3826660859 -0.0161373676 0 -2.2163373855 1.4584954827 1.7349419557 0 -2.1819968743 -0.9626221183 2.3783447316 0 -2.2199827544 -1.5417582956 -0.6943851788 0 -3.7253985798 0.3212283824 -0.5024155907 0 -2.8948623076 -1.9790554351 -1.831031052 0 -4.4076302898 -0.1169578958 -1.6403251613 0 -3.9953319324 -1.2662291196 -2.3110952552 0 2.0248663729 -0.3690518741 0.8237019647 0 0.1191466524 -0.6614877343 1.6227185333 0 1.9070945174 -1.9960546632 -2.4955211241 0 0.4468331538 -1.2468043158 -1.8406491214 0 1.502044098 -2.2052960178 -0.7851199031 0 4.4268625046 0.2072078358 -0.8861268917 0 3.8830504115 -1.3599721175 -0.2616637926 0 4.164333181 -1.1426927795 -1.9967926616 0 2.8003265694 1.6562041338 -2.2845742483 0 2.6581323766 0.2688619395 -3.3722198111 0 1.2026166261 1.0202712985 -2.6991244795 0 -2.0260760026 2.2033555982 0.9621268208 0 -3.2658830464 1.5166473894 2.0291991747 0 -1.6076087794 1.6984267129 2.6091793586 0 -1.6463768507 -0.6914908998 3.292798478 0 -1.8968438016 -1.9770598271 2.0897364483 0 -3.2530048562 -0.9512822171 2.5872054809 0 -1.3633764748 -2.1010259945 -0.337417265 0 -4.0637262938 1.2226898723 -0.0085708065 0 -2.5603274201 -2.8747136458 -2.3429665711 0 -5.2597111468 0.4480280781 -2.0022330065 0 -4.5219009099 -1.6026469366 -3.197182395