Gaussian 16 GINC-CIBELES03 ALCAMI Optimization CONF2 water EM64L-G16RevC.01 20-Sep-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:2.6709,.4707,1.5009;-.0481,-1.817,.0131;-.4025,.2899,.7393;2.0529,.4296,-1.384;-1.8146,.1411,1.1039;1.819,-.3606,-.0781;3.5521,.469,-1.6832;1.5031,1.8535,-1.3662;1.3618,-.3585,-2.5063;.3626,-.6851,.2467;-2.6081,-.3568,-.1006;-2.3131,1.5398,1.4752;-1.9417,-.758,2.3329;-2.4528,.2828,-1.3307;-3.5187,-1.4039,-.014;-3.1775,-.1183,-2.442;-4.2511,-1.8061,-1.126;-4.0829,-1.1679,-2.3445;2.3218,-1.3239,-.1787;.0097,1.1952,.907;3.9893,-.5315,-1.6687;4.1029,1.0883,-.9753;3.7172,.8874,-2.6773;.419,1.8843,-1.2545;1.9467,2.4634,-.5779;1.7364,2.3382,-2.3155;.2746,-.356,-2.4127;1.6022,.0992,-3.4668;1.6991,-1.3959,-2.5414;-3.3644,1.4986,1.7563;-1.7528,1.9349,2.3251;-2.2121,2.2397,.6449;-1.3245,-.3594,3.1381;-1.6289,-1.7831,2.1412;-2.9705,-.7807,2.692;-1.7524,1.1037,-1.4294;-3.668,-1.9276,.9205;-3.0349,.3906,-3.3866;-4.9509,-2.6267,-1.0341;-4.6493,-1.484,-3.2107; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491343/Gau-2145124.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491343/" 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 CONF2 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 1.9774 1.2266 1.4659 1.3337 1.0087 1.5442 1.5293 1.5264 1.5357 1.5259 1.5306 1.528 1.5271 1.0913 1.092 1.09 1.0911 1.0903 1.091 1.0911 1.0912 1.0908 1.0914 1.3951 1.3904 1.089 1.0919 1.0906 1.09 1.0887 1.0899 1.3861 1.0836 1.3908 1.0815 1.3896 1.0824 1.3857 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 40 124.7625 116.3204 118.8891 109.0958 114.3871 106.6917 109.3507 108.1467 108.9759 109.7406 106.3345 109.8729 108.6794 113.5555 108.3878 113.2598 109.2913 104.2515 115.6662 107.6996 105.7479 111.4889 112.516 109.6631 108.0343 107.6344 107.2984 112.6886 112.5538 109.0994 108.3239 106.8066 107.062 112.6193 109.205 111.8499 107.1095 108.2312 107.5978 123.5681 118.3554 118.0552 119.2411 122.4921 118.2356 110.0288 110.6303 111.8117 107.9456 108.0714 108.2308 109.3847 112.8569 110.8445 108.1597 107.3781 108.0331 121.0692 119.9767 118.9531 120.8523 120.584 118.5627 120.1949 119.6565 120.1486 120.3937 119.4573 120.1481 119.2525 120.3594 120.388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -56.7181 -174.0892 68.8159 125.2379 7.8668 -109.2281 1.845 -179.8663 179.8426 -1.8687 62.107 -170.627 -52.6295 -60.7091 66.5569 -175.4456 178.7156 -54.0183 63.9791 52.1649 -69.3935 171.2696 177.9457 56.3873 -62.9496 -63.5137 174.9278 55.591 -62.9558 59.9057 178.5925 174.3663 -62.7722 55.9147 56.3433 179.2047 -62.1084 67.8943 -173.2482 -54.2616 -174.8672 -56.0097 62.9769 -56.0883 62.7692 -178.2442 -49.0713 132.9969 66.8248 -111.107 -172.4682 9.6 179.8946 -60.9185 59.7938 61.8199 -178.9932 -58.2809 -62.0246 57.1623 177.8746 54.7791 -65.6764 172.9933 178.1036 57.6482 -63.6822 -61.0253 178.5192 57.1889 -129.4179 52.2024 101.355 -77.0247 -17.7209 163.8994 -178.5116 1.853 -0.4916 179.873 178.2102 -2.1583 0.2586 179.89 0.374 -179.6611 -179.9869 -0.022 0.0925 179.746 -179.5463 0.1072 -0.0129 -179.9304 -179.9776 0.1049 -0.2175 179.7 -179.8687 0.0488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1827.1529526953 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= 1.18D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.83D-07 NBFU= 553 Berny optimization. local minimum Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00334 0.00361 0.00375 0.00400 0.00510 0.00549 0.00811 0.00922 0.01422 0.01965 0.02188 0.02211 0.02230 0.02237 0.02247 0.02252 0.02260 0.02272 0.03713 0.04077 0.04443 0.05005 0.05195 0.05352 0.05403 0.05461 0.05489 0.05542 0.05568 0.05684 0.05693 0.05718 0.05729 0.05794 0.06015 0.06049 0.06494 0.07839 0.10718 0.12690 0.14259 0.15337 0.15758 0.15834 0.15898 0.15957 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16015 0.16048 0.16122 0.16259 0.16557 0.16881 0.18251 0.21748 0.22003 0.22005 0.22487 0.23710 0.25093 0.26980 0.27361 0.28209 0.29222 0.29340 0.29592 0.30014 0.31041 0.31657 0.32952 0.34370 0.34410 0.34601 0.34632 0.34653 0.34678 0.34683 0.34707 0.34736 0.34747 0.34813 0.34837 0.34859 0.34942 0.34971 0.35088 0.35662 0.35702 0.35704 0.35739 0.35849 0.37389 0.42733 0.42864 0.43867 0.46525 0.46855 0.47578 0.47672 0.48758 0.58164 0.90484 -6.38520108e-09 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 3.82186 2.34143 2.80617 2.52910 1.90889 2.93466 2.90734 2.90260 2.92154 2.90427 2.90876 2.90286 2.89851 2.05421 2.06748 2.06379 2.06560 2.06240 2.06481 2.06558 2.06362 2.06567 2.06602 2.64803 2.64070 2.06195 2.06729 2.06448 2.06343 2.06008 2.06262 2.63111 2.04718 2.64042 2.04492 2.63854 2.04943 2.63258 2.04946 2.04894 2.18772 2.03376 2.06093 1.90241 1.98520 1.85929 1.91222 1.89518 1.90717 1.91382 1.85218 1.90383 1.90035 1.98431 1.90469 1.97714 1.91212 1.78701 2.02359 1.89879 1.84509 1.93865 1.94890 1.91193 1.89088 1.88773 1.88391 1.95758 1.94766 1.90294 1.89580 1.87594 1.88104 1.95418 1.89997 1.94302 1.88326 1.89289 1.88852 2.15955 2.05861 2.06427 2.08253 2.13491 2.06499 1.91112 1.92551 1.93915 1.89437 1.89345 1.89940 1.90268 1.94904 1.92957 1.89725 1.88499 1.89895 2.11338 2.08734 2.08241 2.10756 2.10346 2.07214 2.09701 2.08875 2.09743 2.10171 2.08502 2.09645 2.08169 2.10046 2.10103 -1.02623 -3.07609 1.15722 2.15877 0.10890 -1.94097 0.02473 3.12340 3.12231 -0.06221 1.10144 -2.94909 -0.87338 -1.03781 1.19484 -3.01263 -3.13992 -0.90727 1.16845 0.94837 -1.16451 3.03268 3.13089 1.01802 -1.06798 -1.07051 3.09980 1.01381 -1.10119 1.03057 3.10639 3.04815 -1.10327 0.97255 0.97376 3.10553 -1.10184 1.14614 -3.05638 -0.97607 -3.09042 -1.00976 1.07056 -1.00547 1.07519 -3.12768 -0.80655 2.37752 1.21294 -1.88617 -2.94281 0.24126 3.12714 -1.07219 1.03593 1.06831 -3.13102 -1.02290 -1.10675 0.97711 3.08523 0.95159 -1.14506 3.02116 3.09335 0.99670 -1.12026 -1.06481 3.12172 1.00476 -2.23398 0.94803 1.78486 -1.31632 -0.32002 2.86198 -3.10997 0.04286 -0.00916 -3.13951 3.10499 -0.04388 0.00547 3.13978 0.00663 -3.13334 3.13701 -0.00295 0.00074 3.13759 -3.13371 0.00314 -0.00023 -3.14023 3.13972 -0.00027 -0.00340 3.13659 -3.14023 -0.00023 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 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 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0.00004 0.00002 0.00002 0.00004 -0.00004 -0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00004 0.00000 -0.00005 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00005 -0.00002 -0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 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 -0.00001 0.00010 0.00009 0.00007 -0.00029 -0.00030 -0.00032 -0.00008 -0.00001 0.00032 0.00038 -0.00003 0.00004 0.00003 -0.00001 0.00007 0.00005 -0.00005 0.00003 0.00001 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00001 0.00001 0.00001 0.00003 0.00005 0.00005 0.00003 0.00005 0.00005 0.00005 0.00006 0.00005 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00014 0.00010 0.00014 0.00010 0.00016 0.00012 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00007 -0.00008 -0.00008 -0.00005 -0.00006 -0.00006 0.00005 -0.00001 -0.00000 -0.00006 0.00002 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 3.82186 2.34143 2.80616 2.52910 1.90889 2.93468 2.90733 2.90262 2.92154 2.90427 2.90877 2.90287 2.89852 2.05421 2.06748 2.06379 2.06561 2.06240 2.06481 2.06558 2.06362 2.06567 2.06602 2.64802 2.64071 2.06195 2.06729 2.06448 2.06343 2.06007 2.06262 2.63112 2.04718 2.64042 2.04492 2.63854 2.04943 2.63259 2.04946 2.04894 2.18769 2.03379 2.06093 1.90236 1.98523 1.85930 1.91221 1.89518 1.90718 1.91381 1.85219 1.90383 1.90037 1.98429 1.90470 1.97712 1.91215 1.78698 2.02364 1.89877 1.84506 1.93865 1.94888 1.91192 1.89088 1.88774 1.88392 1.95759 1.94766 1.90294 1.89581 1.87592 1.88104 1.95417 1.89996 1.94301 1.88327 1.89289 1.88852 2.15953 2.05859 2.06430 2.08253 2.13490 2.06500 1.91111 1.92550 1.93914 1.89438 1.89345 1.89941 1.90267 1.94905 1.92956 1.89726 1.88499 1.89896 2.11338 2.08734 2.08241 2.10756 2.10346 2.07215 2.09701 2.08875 2.09743 2.10170 2.08503 2.09644 2.08170 2.10046 2.10102 -1.02613 -3.07600 1.15729 2.15847 0.10860 -1.94130 0.02466 3.12338 3.12263 -0.06183 1.10141 -2.94905 -0.87335 -1.03781 1.19491 -3.01257 -3.13997 -0.90724 1.16845 0.94842 -1.16445 3.03274 3.13095 1.01808 -1.06792 -1.07044 3.09988 1.01387 -1.10120 1.03058 3.10640 3.04819 -1.10322 0.97260 0.97380 3.10558 -1.10179 1.14620 -3.05633 -0.97601 -3.09041 -1.00975 1.07056 -1.00546 1.07519 -3.12767 -0.80642 2.37762 1.21308 -1.88607 -2.94265 0.24138 3.12710 -1.07222 1.03591 1.06829 -3.13104 -1.02291 -1.10677 0.97709 3.08522 0.95155 -1.14511 3.02111 3.09328 0.99662 -1.12034 -1.06487 3.12166 1.00470 -2.23393 0.94802 1.78486 -1.31638 -0.32001 2.86194 -3.10999 0.04283 -0.00913 -3.13950 3.10500 -0.04385 0.00544 3.13977 0.00662 -3.13335 3.13702 -0.00295 0.00075 3.13760 -3.13372 0.00314 -0.00024 -3.14023 3.13972 -0.00027 -0.00340 3.13659 -3.14022 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000519 0.000144 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.546715e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.0224 1.239 1.485 1.3383 1.0101 1.553 1.5385 1.536 1.546 1.5369 1.5393 1.5361 1.5338 1.087 1.0941 1.0921 1.0931 1.0914 1.0927 1.0931 1.092 1.0931 1.0933 1.4013 1.3974 1.0911 1.094 1.0925 1.0919 1.0901 1.0915 1.3923 1.0833 1.3973 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 40 125.3472 116.5257 118.0825 108.9998 113.7438 106.5292 109.562 108.5857 109.2726 109.6541 106.1224 109.0812 108.8823 113.6926 109.1307 113.2815 109.5563 102.3881 115.9433 108.7927 105.7159 111.0766 111.6635 109.5455 108.3395 108.1591 107.9399 112.1608 111.5929 109.0307 108.6214 107.4835 107.7755 111.966 108.8601 111.3266 107.9031 108.4545 108.204 123.7329 117.9494 118.2739 119.32 122.3214 118.3154 109.4992 110.3235 111.1049 108.5393 108.4866 108.8277 109.0155 111.672 110.5563 108.7047 108.0019 108.8018 121.0876 119.5959 119.3134 120.7544 120.5193 118.725 120.1497 119.6764 120.1738 120.4188 119.4631 120.1175 119.2722 120.3476 120.3801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -58.7984 -176.2469 66.3039 123.6882 6.2398 -111.2095 1.4171 178.9574 178.8953 -3.5644 63.1079 -168.9707 -50.0409 -59.4619 68.4595 -172.6107 -179.9041 -51.9827 66.947 54.3374 -66.7214 173.7599 179.387 58.3282 -61.1906 -61.3356 177.6056 58.0868 -63.0937 59.0473 177.9831 174.6462 -63.2128 55.723 55.7925 177.9335 -63.1306 65.6692 -175.1179 -55.9245 -177.0678 -57.8549 61.3385 -57.6091 61.6038 -179.2028 -46.2121 136.2219 69.4965 -108.0695 -168.6106 13.8233 179.1717 -61.4322 59.3546 61.2094 -179.3944 -58.6076 -63.4121 55.984 176.7709 54.5218 -65.6073 173.0997 177.2358 57.1066 -64.1864 -61.0093 178.8616 57.5686 -127.9975 54.3181 102.265 -75.4194 -18.336 163.9796 -178.1883 2.4558 -0.5246 -179.8805 177.9026 -2.5142 0.3132 179.8964 0.38 -179.5269 179.7377 -0.1692 0.0421 179.7707 -179.5485 0.1801 -0.0135 -179.922 179.893 -0.0155 -0.1951 179.7134 -179.9218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522572363 PCM SMD-Coulomb. 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7.192279 6.484292 3.122714 2.484104 3.722347 0.000000 4.970418 2.593247 2.774527 5.543399 2.187449 4.337830 6.823190 5.943515 5.641637 2.930125 2.827164 3.472197 1.090146 4.100609 2.924884 5.104650 4.220108 5.159961 4.595537 3.621566 6.899293 7.120524 7.672872 5.383806 6.190244 6.934229 5.022687 6.665650 5.700124 3.756334 3.734371 4.332183 1.773182 0.000000 5.977570 4.092810 3.412450 6.599965 2.174508 5.570868 7.987902 6.620523 6.747015 4.139670 2.865054 2.727661 1.091492 4.226461 2.835706 5.219688 4.173484 5.204901 6.057702 4.024759 8.245098 8.214295 8.764271 5.859584 6.783340 7.573615 5.985165 7.673541 7.015398 2.532033 3.011733 3.753295 1.766437 1.773912 0.000000 5.348725 3.672217 2.649096 3.782584 2.718616 4.027728 5.275177 3.308349 3.461226 3.203033 2.153280 3.055476 4.208330 1.083322 3.387306 2.142213 3.860031 3.393564 4.848471 2.895886 5.874666 5.821574 5.532462 2.302213 4.038122 3.766785 2.527289 3.881528 4.269561 3.662286 3.906345 2.487353 4.816291 4.547830 4.723603 0.000000 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2.450774 4.294764 0.000000 9.030628 5.748194 6.100287 7.231131 5.437392 7.333209 8.584220 7.282441 6.133882 6.216833 3.901420 6.076995 6.245090 3.400815 3.405504 2.157522 2.155023 1.084251 7.692812 6.791229 8.814117 9.416748 8.722522 6.448698 8.184669 7.524721 5.109078 6.385684 6.372803 5.949587 7.153622 5.915244 7.286297 6.165442 6.212025 4.289298 4.285062 2.489172 2.485635 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:3.0763,-1.0808,-.0961;-.2779,-.0805,-1.8107;-.128,-.8539,.3218;1.9162,1.675,.1148;-1.4796,-1.4596,.4284;1.7753,.3513,-.685;3.3137,2.2667,-.1381;1.6925,1.5116,1.6256;.8586,2.6481,-.4553;.3618,-.2392,-.7615;-2.5488,-.3868,.1676;-1.6134,-1.9536,1.88;-1.5673,-2.6625,-.5229;-2.437,.8605,.7962;-3.6643,-.6245,-.6399;-3.4041,1.8458,.6157;-4.6389,.3604,-.8199;-4.5133,1.5995,-.1958;2.0757,.5304,-1.7142;.4747,-.9512,1.1265;3.5035,2.3837,-1.2092;4.1003,1.6372,.2836;3.3838,3.252,.3299;.6785,1.1822,1.8584;2.3989,.8015,2.0622;1.8446,2.4771,2.1149;-.1595,2.3052,-.2595;.9823,3.6236,.0221;.9786,2.7781,-1.5342;-2.5992,-2.3986,2.024;-.8547,-2.712,2.0947;-1.4984,-1.1296,2.5881;-.7476,-3.3499,-.3037;-1.497,-2.3563,-1.5668;-2.5062,-3.1995,-.3762;-1.5798,1.0677,1.4253;-3.7856,-1.5745,-1.1436;-3.2907,2.8059,1.1072;-5.4943,.1547,-1.4542;-5.2676,2.3649,-.3396; 0.5700409 0.2081253 0.1759035 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= 1.24D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.97D-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 2.78757438e-02 1.82960992e-01 1.92741938e+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 0.006572475 0.003472943 0.008673963 -0.005122492 -0.016472039 -0.002934219 0.002575028 0.004332356 0.000309561 0.000271342 0.000370310 -0.001939818 -0.006084463 0.000465029 0.002219407 -0.000509018 -0.005102490 -0.004675256 0.005816809 0.000336083 -0.001864325 -0.002713166 0.005571422 -0.000120624 -0.003430100 -0.002610483 -0.004749719 0.006242940 0.008861983 0.001464094 -0.000568834 0.000261656 -0.000143162 -0.001809987 0.005904788 0.001593213 0.000170295 -0.003541441 0.005082472 0.003337603 0.004223382 -0.001507130 -0.001515420 -0.002901802 0.004583462 0.000698481 0.002446561 -0.004067642 -0.003009364 -0.003767576 0.000956612 -0.002539560 -0.001415900 -0.004529542 -0.000892191 0.001888844 0.001936561 0.001463466 0.000463960 0.000074878 0.000110041 -0.001681037 0.000256818 -0.000193376 0.000666969 0.001842634 -0.000198426 0.000722153 -0.001406994 -0.001019748 -0.000962316 0.000649143 0.000952687 -0.000410609 0.001752621 0.000717792 0.000288878 -0.001523371 -0.001052447 -0.000054305 0.001664161 0.000690958 0.001186833 -0.001235766 0.000665730 -0.001321910 0.000678907 -0.001541428 -0.000775676 0.000057480 0.001279783 0.000001324 0.001369343 0.000534292 0.000137767 -0.001451181 0.001336229 0.001048674 0.000628534 0.001211894 -0.000781860 -0.001760623 -0.001461599 0.000404047 -0.000254826 0.000511535 -0.000236260 0.000546187 0.000100821 -0.000158807 0.000343510 0.000233164 0.000698214 -0.001369313 -0.001031213 -0.001149775 0.000107038 -0.000800533 -0.000409887 -0.001257090 0.016472039 0.002998077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3289.25733395009 -3289.25733455746 -0.000000607371 -3289.25733455665 0.000000000809 -3289.25733456830 -0.000000011646 -3289.25733456864 -0.000000000341 -3289.25733456869 -0.000000000053 -3289.25733456869 0.000000000001 -3289.25733456879 -0.000000000095 -3289.25733457 8 3.282809475883e+03 -1.143955241005e+04 3.054894425377e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414907523 LenY= 1414577473 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) PT44540.600S 2024-09-20T14:02:18.000 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 -0.097644 -0.411824 0.022368 0.646135 0.224144 0.090640 -0.597486 -0.675890 -0.689559 -0.406998 0.852753 -0.644099 -0.579605 -0.281946 -0.459497 -0.449262 -0.327295 -0.135919 0.252220 0.343350 0.159665 0.159218 0.162345 0.165728 0.170234 0.165009 0.172655 0.166681 0.171424 0.171082 0.172989 0.176259 0.171378 0.172648 0.162312 0.170563 0.157092 0.158696 0.160035 0.159404 -0.00000 -482.82142 -62.47440 -56.29461 -56.29088 -56.29086 -19.10742 -14.34695 -10.29148 -10.23909 -10.23305 -10.19973 -10.18521 -10.17392 -10.17377 -10.17249 -10.17236 -10.17167 -10.16119 -10.15564 -10.15542 -10.15386 -10.15349 -8.68396 -6.51478 -6.50264 -6.50260 -2.62571 -2.62232 -2.62229 -2.61267 -2.61266 -1.05532 -0.94299 -0.86190 -0.84624 -0.80137 -0.77980 -0.74824 -0.73747 -0.70115 -0.69344 -0.68632 -0.68037 -0.63067 -0.60896 -0.60240 -0.56944 -0.55507 -0.52517 -0.49806 -0.48082 -0.47381 -0.46018 -0.45324 -0.44565 -0.44443 -0.44066 -0.42347 -0.42105 -0.41858 -0.40166 -0.39931 -0.38719 -0.37913 -0.37614 -0.37467 -0.37014 -0.36668 -0.36451 -0.35527 -0.34774 -0.33809 -0.33540 -0.33067 -0.32700 -0.29864 -0.28633 -0.27848 -0.26772 -0.25811 -0.24848 -0.04305 -0.01790 -0.01495 0.00058 0.00811 0.01468 0.02279 0.02385 0.03377 0.03702 0.03864 0.04209 0.04370 0.05062 0.05475 0.05598 0.05807 0.06283 0.07024 0.07260 0.07346 0.08028 0.08360 0.08610 0.09068 0.09392 0.09618 0.09972 0.10522 0.10618 0.11047 0.11774 0.12071 0.12094 0.12677 0.12885 0.13258 0.13602 0.13677 0.14187 0.14222 0.14480 0.15090 0.15592 0.16055 0.16335 0.16786 0.17639 0.17698 0.17897 0.18210 0.18632 0.18713 0.19102 0.19376 0.19604 0.19991 0.20067 0.20816 0.21040 0.21242 0.21535 0.21875 0.21982 0.22069 0.22320 0.22997 0.23291 0.23643 0.23757 0.24326 0.24660 0.24815 0.25265 0.25340 0.25908 0.26139 0.26406 0.26555 0.26784 0.27063 0.27315 0.27531 0.28102 0.28398 0.28779 0.28818 0.29761 0.29843 0.30561 0.30789 0.31260 0.31593 0.32198 0.32778 0.32860 0.33508 0.33881 0.34259 0.34872 0.35904 0.36249 0.36972 0.37582 0.38201 0.38580 0.39871 0.40274 0.40691 0.41484 0.42646 0.42980 0.43437 0.44282 0.45095 0.45992 0.46818 0.48110 0.48396 0.49032 0.50187 0.50466 0.51370 0.51853 0.53030 0.54188 0.54521 0.54801 0.54898 0.55494 0.56266 0.56421 0.56945 0.57411 0.57870 0.58499 0.58732 0.60170 0.60825 0.62093 0.62387 0.63140 0.63250 0.63616 0.64314 0.65020 0.65399 0.65869 0.67201 0.67437 0.68467 0.68630 0.69000 0.69156 0.69840 0.70053 0.70402 0.70902 0.71219 0.71483 0.72200 0.72789 0.73363 0.73646 0.73955 0.74524 0.75360 0.76468 0.76925 0.77367 0.78020 0.78342 0.79004 0.79809 0.80460 0.81134 0.81597 0.82463 0.83328 0.83835 0.84863 0.85525 0.85791 0.86677 0.87533 0.88660 0.89252 0.90189 0.91643 0.93295 0.93940 0.95208 0.96165 0.96394 0.96742 0.98534 1.00411 1.01943 1.02866 1.03704 1.04173 1.05155 1.05351 1.08056 1.09016 1.09719 1.10478 1.11440 1.11987 1.12736 1.14779 1.16878 1.18807 1.19493 1.20665 1.21900 1.23741 1.24738 1.26225 1.26441 1.28456 1.30800 1.32367 1.33670 1.33815 1.34560 1.39663 1.42516 1.44960 1.45199 1.46553 1.47063 1.47259 1.48677 1.49403 1.49910 1.50812 1.51235 1.51853 1.52044 1.53154 1.53368 1.54760 1.55012 1.55571 1.56120 1.56711 1.57609 1.58397 1.58585 1.58741 1.59803 1.60961 1.61365 1.63435 1.64194 1.64455 1.64598 1.65810 1.66415 1.67034 1.67374 1.68606 1.69412 1.70350 1.71822 1.72405 1.72722 1.74351 1.74656 1.75498 1.76635 1.77133 1.77821 1.78582 1.79316 1.80346 1.80991 1.81725 1.83379 1.83622 1.85117 1.86261 1.87153 1.87747 1.89217 1.91821 1.93263 1.94332 1.94842 1.95666 1.96291 1.96481 1.97911 1.98185 1.99219 1.99334 2.01251 2.01434 2.04032 2.04126 2.05251 2.06367 2.08758 2.09176 2.09667 2.10905 2.11449 2.14050 2.14140 2.14940 2.16072 2.17320 2.17936 2.21451 2.22113 2.24038 2.25628 2.27019 2.28657 2.30032 2.31671 2.35020 2.35913 2.36986 2.38580 2.41284 2.42307 2.42879 2.44285 2.45080 2.45570 2.47280 2.47985 2.48277 2.49687 2.50774 2.51801 2.53571 2.54259 2.54687 2.54983 2.55768 2.55958 2.56362 2.57376 2.57927 2.58654 2.60576 2.61982 2.62257 2.64405 2.64688 2.66574 2.68412 2.68546 2.70103 2.71055 2.71724 2.72133 2.74299 2.74697 2.74901 2.75877 2.76205 2.77824 2.78066 2.78947 2.80639 2.81868 2.83264 2.84145 2.84263 2.85645 2.87866 2.88593 2.89073 2.91292 2.92361 2.94125 2.94690 2.96064 2.97470 2.98539 2.99815 3.00407 3.04034 3.04795 3.07388 3.09211 3.11402 3.13950 3.15185 3.17155 3.20146 3.21349 3.21951 3.23971 3.26124 3.30500 3.32129 3.34990 3.38820 3.40154 3.41572 3.49402 3.53507 3.56854 3.58526 3.64648 3.66449 3.68821 3.78616 3.79739 3.80602 3.80882 3.81842 3.83383 3.84605 3.85089 3.85949 3.86381 3.88969 3.92788 4.00596 4.03787 4.05420 4.10514 4.17111 4.18443 4.21547 4.23322 4.23979 4.28092 4.28944 4.30601 4.37014 4.40389 4.42086 4.57274 4.84352 4.85508 4.98608 5.15694 5.29115 5.79631 6.85653 7.62894 7.66771 7.76337 23.62549 23.76244 23.78016 23.80846 23.91438 23.96958 23.98386 23.98601 23.99096 24.00303 24.00737 24.01336 24.09050 24.10526 24.20013 35.63748 48.10582 50.02720 289.82562 289.86192 289.973521020 .93855 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 -0.118467 -0.419938 0.006970 0.632936 0.263932 0.136165 -0.591745 -0.671658 -0.690252 -0.424806 0.795780 -0.664500 -0.569125 -0.232951 -0.467499 -0.471580 -0.321261 -0.137432 0.249856 0.347938 0.160669 0.157534 0.163359 0.166178 0.169417 0.165452 0.171892 0.168761 0.172182 0.172467 0.174440 0.177627 0.171718 0.174308 0.162423 0.175343 0.159003 0.160854 0.162296 0.161713 -0.00000 -1.09698861e-01 2.61219076e-01 1.97764912e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2788 0.6640 5.0267 5.0780 -124.1531 -113.4871 -129.4621 7.2051 0.2597 -0.1437 -1.7856 8.8803 -7.0947 7.2051 0.2597 -0.1437 57.6749 -29.2480 13.6819 19.6997 2.1194 -24.1624 43.3819 -14.0616 8.9109 -7.5893 -5204.7399 -1897.1670 -820.6935 -135.2817 151.2519 -95.4765 20.1719 -20.8861 -2.6393 -1116.9880 -1014.3486 -450.0904 1.8501 -4.2194 -13.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3289.2573346 4.399E-9 2.818E-6 0.5083599,-5.0755888,4.5672288,0.9425991,-6.3805976,-0.5398851 C01 [X(C15H22Br1N1O1)] -0.4484538 1.9066983 -0.3933903 0.000003765 0.000000063 -0.000002904 -0.000003160 -0.000003252 -0.000004449 0.000000630 -0.000003799 0.000006557 -0.000001825 0.000000020 -0.000007259 -0.000005008 0.000003605 -0.000001377 0.000000225 -0.000003532 0.000008772 0.000002601 -0.000001294 0.000003815 -0.000000374 0.000008324 0.000003920 0.000001144 -0.000001837 0.000001540 -0.000002358 0.000007695 0.000003077 -0.000000820 0.000001573 0.000001952 -0.000000725 0.000003526 -0.000000869 -0.000000225 -0.000008445 0.000003540 0.000005221 -0.000002418 -0.000001368 0.000002413 -0.000005343 0.000000396 0.000003162 0.000000005 -0.000003066 -0.000000251 -0.000003031 -0.000000532 0.000000301 -0.000001811 -0.000001250 0.000003759 0.000003819 0.000002927 -0.000003886 0.000002468 -0.000007802 -0.000000700 0.000001644 0.000002537 -0.000001500 0.000002298 0.000003780 -0.000000444 0.000001759 0.000001224 0.000001490 0.000001214 -0.000000861 -0.000001978 0.000001928 -0.000000673 -0.000000073 0.000001857 0.000000940 0.000001364 0.000000809 -0.000000677 0.000001331 0.000001274 0.000000987 0.000001735 0.000000288 0.000000601 -0.000001388 -0.000000921 -0.000002215 -0.000001999 -0.000001353 -0.000001687 -0.000002230 0.000000580 -0.000000966 -0.000001733 -0.000000029 -0.000001324 -0.000000139 -0.000000134 0.000001006 -0.000001505 0.000000205 -0.000001488 0.000000230 0.000000069 -0.000001178 -0.000000556 -0.000001524 -0.000000791 0.000000995 -0.000000747 -0.000001141 0.000000985 -0.000002519 -0.000001623 0.000001529 -0.000003033 -0.000002068 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:2.737,.5404,1.5266;.0131,-1.846,.0858;-.3966,.2909,.7447;2.0592,.4419,-1.3915;-1.8276,.1349,1.1093;1.8484,-.3366,-.0644;3.5607,.4644,-1.7259;1.5181,1.879,-1.3581;1.3213,-.3557,-2.4913;.3963,-.6848,.2859;-2.62,-.3649,-.109;-2.3283,1.5407,1.4866;-1.9361,-.7841,2.3355;-2.4171,.2421,-1.3556;-3.5792,-1.3765,-.0127;-3.142,-.1561,-2.4756;-4.3116,-1.7758,-1.1336;-4.0959,-1.1701,-2.3695;2.3718,-1.2872,-.1292;.0098,1.2037,.8929;3.9747,-.5481,-1.7455;4.1265,1.053,-1.0006;3.7091,.9123,-2.712;.4363,1.9085,-1.2167;1.9895,2.4679,-.5675;1.7379,2.3649,-2.3122;.2406,-.363,-2.3351;1.5178,.1124,-3.4593;1.6717,-1.3904,-2.5349;-3.3856,1.4918,1.7518;-1.7714,1.9242,2.3466;-2.2121,2.2366,.6526;-1.3088,-.3855,3.1354;-1.6097,-1.799,2.1081;-2.9648,-.8185,2.6988;-1.6773,1.0274,-1.4542;-3.7638,-1.8706,.9322;-2.961,.3242,-3.431;-5.0482,-2.5657,-1.0359;-4.6613,-1.4836,-3.2399; Gaussian 16 GINC-CIBELES03 ALCAMI Optimization CONF2 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:2.737,.5404,1.5266;.0131,-1.846,.0858;-.3966,.2909,.7447;2.0592,.4419,-1.3915;-1.8276,.1349,1.1093;1.8484,-.3366,-.0644;3.5607,.4644,-1.7259;1.5181,1.879,-1.3581;1.3213,-.3557,-2.4913;.3963,-.6848,.2859;-2.62,-.3649,-.109;-2.3283,1.5407,1.4866;-1.9361,-.7841,2.3355;-2.4171,.2421,-1.3556;-3.5792,-1.3765,-.0127;-3.142,-.1561,-2.4756;-4.3116,-1.7758,-1.1336;-4.0959,-1.1701,-2.3695;2.3718,-1.2872,-.1292;.0098,1.2037,.8929;3.9747,-.5481,-1.7455;4.1265,1.053,-1.0006;3.7091,.9123,-2.712;.4363,1.9085,-1.2167;1.9895,2.4679,-.5675;1.7379,2.3649,-2.3122;.2406,-.363,-2.3351;1.5178,.1124,-3.4593;1.6717,-1.3904,-2.5349;-3.3856,1.4918,1.7518;-1.7714,1.9242,2.3466;-2.2121,2.2366,.6526;-1.3088,-.3855,3.1354;-1.6097,-1.799,2.1081;-2.9648,-.8185,2.6988;-1.6773,1.0274,-1.4542;-3.7638,-1.8706,.9322;-2.961,.3242,-3.431;-5.0482,-2.5657,-1.0359;-4.6613,-1.4836,-3.2399; Optimization CONF2 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 2.0224 1.239 1.485 1.3383 1.0101 1.553 1.5385 1.536 1.546 1.5369 1.5393 1.5361 1.5338 1.087 1.0941 1.0921 1.0931 1.0914 1.0927 1.0931 1.092 1.0931 1.0933 1.4013 1.3974 1.0911 1.094 1.0925 1.0919 1.0901 1.0915 1.3923 1.0833 1.3973 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 40 125.3472 116.5257 118.0825 108.9998 113.7438 106.5292 109.562 108.5857 109.2726 109.6541 106.1224 109.0812 108.8823 113.6926 109.1307 113.2815 109.5563 102.3881 115.9433 108.7927 105.7159 111.0766 111.6635 109.5455 108.3395 108.1591 107.9399 112.1608 111.5929 109.0307 108.6214 107.4835 107.7755 111.966 108.8601 111.3266 107.9031 108.4545 108.204 123.7329 117.9494 118.2739 119.32 122.3214 118.3154 109.4992 110.3235 111.1049 108.5393 108.4866 108.8277 109.0155 111.672 110.5563 108.7047 108.0019 108.8018 121.0876 119.5959 119.3134 120.7544 120.5193 118.725 120.1497 119.6764 120.1738 120.4188 119.4631 120.1175 119.2722 120.3476 120.3801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -58.7984 -176.2469 66.3039 123.6882 6.2398 -111.2095 1.4171 178.9574 178.8953 -3.5644 63.1079 -168.9707 -50.0409 -59.4619 68.4595 -172.6107 -179.9041 -51.9827 66.947 54.3374 -66.7214 173.7599 179.387 58.3282 -61.1906 -61.3356 177.6056 58.0868 -63.0937 59.0473 177.9831 174.6462 -63.2128 55.723 55.7925 177.9335 -63.1306 65.6692 -175.1179 -55.9245 -177.0678 -57.8549 61.3385 -57.6091 61.6038 -179.2028 -46.2121 136.2219 69.4965 -108.0695 -168.6106 13.8233 179.1717 -61.4322 59.3546 61.2094 -179.3944 -58.6076 -63.4121 55.984 176.7709 54.5218 -65.6073 173.0997 177.2358 57.1066 -64.1864 -61.0093 178.8616 57.5686 -127.9975 54.3181 102.265 -75.4194 -18.336 163.9796 -178.1883 2.4558 -0.5246 -179.8805 177.9026 -2.5142 0.3132 179.8964 0.38 -179.5269 179.7377 -0.1692 0.0421 179.7707 -179.5485 0.1801 -0.0135 -179.922 179.893 -0.0155 -0.1951 179.7134 -179.9218 -0.0134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00184 0.00245 0.00336 0.00347 0.00381 0.00412 0.00554 0.00841 0.00920 0.01473 0.01681 0.01731 0.01821 0.02275 0.02334 0.02463 0.02646 0.02871 0.02927 0.03656 0.03914 0.04350 0.04472 0.04490 0.04506 0.04515 0.04534 0.04549 0.04593 0.04639 0.04689 0.04704 0.04967 0.05107 0.05401 0.05577 0.06289 0.06945 0.07712 0.09491 0.10745 0.11492 0.11837 0.11871 0.11941 0.12057 0.12128 0.12301 0.12387 0.12669 0.12817 0.13422 0.13494 0.13645 0.14247 0.14407 0.14461 0.14700 0.14914 0.14948 0.15443 0.15674 0.17853 0.17914 0.18270 0.18757 0.19036 0.19209 0.19375 0.19841 0.20313 0.22699 0.24598 0.25400 0.26688 0.27120 0.27465 0.27619 0.28149 0.28324 0.30180 0.31588 0.33036 0.33187 0.33268 0.33312 0.33368 0.33451 0.33618 0.33667 0.33703 0.33774 0.33933 0.34144 0.34266 0.34326 0.34406 0.34625 0.34743 0.35076 0.35459 0.35587 0.35741 0.36297 0.36852 0.40648 0.41846 0.44598 0.46079 0.46206 0.47186 0.49757 0.50210 0.72528 Angle between quadratic step and forces= 72.52 degrees. 1 2 0.00020855 0.00000005 0.00000002 0.00000001 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 3.82186 2.34143 2.80617 2.52910 1.90889 2.93466 2.90734 2.90260 2.92154 2.90427 2.90876 2.90286 2.89851 2.05421 2.06748 2.06379 2.06560 2.06240 2.06481 2.06558 2.06362 2.06567 2.06602 2.64803 2.64070 2.06195 2.06729 2.06448 2.06343 2.06008 2.06262 2.63111 2.04718 2.64042 2.04492 2.63854 2.04943 2.63258 2.04946 2.04894 2.18772 2.03376 2.06093 1.90241 1.98520 1.85929 1.91222 1.89518 1.90717 1.91382 1.85218 1.90383 1.90035 1.98431 1.90469 1.97714 1.91212 1.78701 2.02359 1.89879 1.84509 1.93865 1.94890 1.91193 1.89088 1.88773 1.88391 1.95758 1.94766 1.90294 1.89580 1.87594 1.88104 1.95418 1.89997 1.94302 1.88326 1.89289 1.88852 2.15955 2.05861 2.06427 2.08253 2.13491 2.06499 1.91112 1.92551 1.93915 1.89437 1.89345 1.89940 1.90268 1.94904 1.92957 1.89725 1.88499 1.89895 2.11338 2.08734 2.08241 2.10756 2.10346 2.07214 2.09701 2.08875 2.09743 2.10171 2.08502 2.09645 2.08169 2.10046 2.10103 -1.02623 -3.07609 1.15722 2.15877 0.10890 -1.94097 0.02473 3.12340 3.12231 -0.06221 1.10144 -2.94909 -0.87338 -1.03781 1.19484 -3.01263 -3.13992 -0.90727 1.16845 0.94837 -1.16451 3.03268 3.13089 1.01802 -1.06798 -1.07051 3.09980 1.01381 -1.10119 1.03057 3.10639 3.04815 -1.10327 0.97255 0.97376 3.10553 -1.10184 1.14614 -3.05638 -0.97607 -3.09042 -1.00976 1.07056 -1.00547 1.07519 -3.12768 -0.80655 2.37752 1.21294 -1.88617 -2.94281 0.24126 3.12714 -1.07219 1.03593 1.06831 -3.13102 -1.02290 -1.10675 0.97711 3.08523 0.95159 -1.14506 3.02116 3.09335 0.99670 -1.12026 -1.06481 3.12172 1.00476 -2.23398 0.94803 1.78486 -1.31632 -0.32002 2.86198 -3.10997 0.04286 -0.00916 -3.13951 3.10499 -0.04388 0.00547 3.13978 0.00663 -3.13334 3.13701 -0.00295 0.00074 3.13759 -3.13371 0.00314 -0.00023 -3.14023 3.13972 -0.00027 -0.00340 3.13659 -3.14023 -0.00023 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 -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 0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00005 0.00001 0.00003 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00016 0.00013 0.00012 -0.00052 -0.00055 -0.00056 -0.00018 -0.00014 0.00051 0.00055 0.00004 0.00011 0.00011 0.00007 0.00014 0.00014 0.00002 0.00010 0.00009 0.00004 0.00005 0.00004 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00008 -0.00006 -0.00007 -0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00013 -0.00003 -0.00013 0.00000 -0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00003 0.00000 -0.00000 -0.00001 0.00004 0.00004 0.00003 -0.00001 -0.00005 -0.00004 -0.00008 -0.00002 -0.00006 -0.00006 -0.00007 0.00004 0.00002 0.00006 0.00008 -0.00004 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00004 0.00000 0.00003 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00005 0.00001 0.00003 0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00005 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00016 0.00013 0.00012 -0.00052 -0.00055 -0.00056 -0.00018 -0.00014 0.00051 0.00055 0.00004 0.00011 0.00011 0.00007 0.00014 0.00014 0.00002 0.00010 0.00009 0.00004 0.00005 0.00004 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 -0.00008 -0.00006 -0.00007 -0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00013 -0.00003 -0.00013 0.00000 -0.00009 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00004 0.00004 0.00003 0.00000 -0.00000 -0.00001 0.00004 0.00004 0.00003 -0.00001 -0.00005 -0.00004 -0.00008 -0.00002 -0.00006 -0.00006 -0.00007 0.00004 0.00002 0.00006 0.00008 -0.00004 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 3.82184 2.34144 2.80619 2.52909 1.90889 2.93470 2.90734 2.90263 2.92153 2.90426 2.90876 2.90288 2.89851 2.05421 2.06747 2.06379 2.06561 2.06240 2.06481 2.06558 2.06362 2.06567 2.06602 2.64803 2.64071 2.06195 2.06729 2.06448 2.06342 2.06007 2.06262 2.63111 2.04718 2.64043 2.04492 2.63855 2.04943 2.63259 2.04946 2.04894 2.18771 2.03378 2.06094 1.90236 1.98521 1.85931 1.91222 1.89517 1.90719 1.91381 1.85218 1.90382 1.90038 1.98430 1.90470 1.97711 1.91217 1.78698 2.02361 1.89877 1.84509 1.93864 1.94888 1.91193 1.89089 1.88774 1.88392 1.95758 1.94768 1.90294 1.89581 1.87593 1.88103 1.95418 1.89996 1.94302 1.88326 1.89289 1.88852 2.15953 2.05859 2.06430 2.08251 2.13492 2.06500 1.91112 1.92550 1.93916 1.89438 1.89344 1.89941 1.90267 1.94906 1.92955 1.89725 1.88499 1.89896 2.11338 2.08735 2.08241 2.10756 2.10347 2.07214 2.09700 2.08875 2.09743 2.10170 2.08503 2.09644 2.08170 2.10046 2.10102 -1.02607 -3.07595 1.15734 2.15824 0.10836 -1.94153 0.02455 3.12325 3.12282 -0.06166 1.10148 -2.94898 -0.87327 -1.03773 1.19499 -3.01249 -3.13989 -0.90717 1.16854 0.94841 -1.16446 3.03272 3.13091 1.01804 -1.06796 -1.07047 3.09985 1.01384 -1.10128 1.03051 3.10633 3.04813 -1.10328 0.97254 0.97373 3.10551 -1.10185 1.14618 -3.05636 -0.97605 -3.09043 -1.00978 1.07053 -1.00547 1.07518 -3.12769 -0.80659 2.37739 1.21292 -1.88629 -2.94281 0.24117 3.12713 -1.07220 1.03594 1.06831 -3.13102 -1.02289 -1.10676 0.97710 3.08523 0.95163 -1.14503 3.02119 3.09335 0.99670 -1.12027 -1.06477 3.12176 1.00479 -2.23399 0.94798 1.78482 -1.31640 -0.32005 2.86192 -3.11003 0.04279 -0.00912 -3.13949 3.10504 -0.04380 0.00543 3.13977 0.00661 -3.13336 3.13701 -0.00296 0.00075 3.13760 -3.13371 0.00313 -0.00024 -3.14022 3.13973 -0.00026 -0.00340 3.13658 -3.14022 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000851 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.741917e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 2.0224 1.239 1.485 1.3383 1.0101 1.553 1.5385 1.536 1.546 1.5369 1.5393 1.5361 1.5338 1.087 1.0941 1.0921 1.0931 1.0914 1.0927 1.0931 1.092 1.0931 1.0933 1.4013 1.3974 1.0911 1.094 1.0925 1.0919 1.0901 1.0915 1.3923 1.0833 1.3973 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 40 125.3472 116.5257 118.0825 108.9998 113.7438 106.5292 109.562 108.5857 109.2726 109.6541 106.1224 109.0812 108.8823 113.6926 109.1307 113.2815 109.5563 102.3881 115.9433 108.7927 105.7159 111.0766 111.6635 109.5455 108.3395 108.1591 107.9399 112.1608 111.5929 109.0307 108.6214 107.4835 107.7755 111.966 108.8601 111.3266 107.9031 108.4545 108.204 123.7329 117.9494 118.2739 119.32 122.3214 118.3154 109.4992 110.3235 111.1049 108.5393 108.4866 108.8277 109.0155 111.672 110.5563 108.7047 108.0019 108.8018 121.0876 119.5959 119.3134 120.7544 120.5193 118.725 120.1497 119.6764 120.1738 120.4188 119.4631 120.1175 119.2722 120.3476 120.3801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -58.7984 -176.2469 66.3039 123.6882 6.2398 -111.2095 1.4171 178.9574 178.8953 -3.5644 63.1079 -168.9707 -50.0409 -59.4619 68.4595 -172.6107 -179.9041 -51.9827 66.947 54.3374 -66.7214 173.7599 179.387 58.3282 -61.1906 -61.3356 177.6056 58.0868 -63.0937 59.0473 177.9831 174.6462 -63.2128 55.723 55.7925 177.9335 -63.1306 65.6692 -175.1179 -55.9245 -177.0678 -57.8549 61.3385 -57.6091 61.6038 -179.2028 -46.2121 136.2219 69.4965 -108.0695 -168.6106 13.8233 179.1717 -61.4322 59.3546 61.2094 -179.3944 -58.6076 -63.4121 55.984 176.7709 54.5218 -65.6073 173.0997 177.2358 57.1066 -64.1864 -61.0093 178.8616 57.5686 -127.9975 54.3181 102.265 -75.4194 -18.336 163.9796 -178.1883 2.4558 -0.5246 -179.8805 177.9026 -2.5142 0.3132 179.8964 0.38 -179.5269 179.7377 -0.1692 0.0421 179.7707 -179.5485 0.1801 -0.0135 -179.922 179.893 -0.0155 -0.1951 179.7134 -179.9218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1812.6331129209 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 -0.0522968472 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.897543 0.000000 3.239360 2.273341 0.000000 2.997452 3.406397 3.258377 0.000000 4.601604 2.891288 1.484963 4.632034 0.000000 2.022443 2.381025 2.467495 1.552956 3.887583 0.000000 3.356108 4.605045 4.668465 1.538496 6.097677 2.516810 0.000000 3.405773 4.269179 3.257305 1.535991 4.508231 2.586858 2.511714 0.000000 4.353281 3.251784 3.720339 1.546012 4.808439 2.483535 2.504658 2.513363 0.000000 2.918841 1.239032 1.338341 2.616949 2.509143 1.533825 3.921979 3.245703 2.945659 0.000000 5.673866 3.027323 2.470279 4.918380 1.536871 4.468731 6.442327 4.870248 4.605369 3.058827 0.000000 5.163279 4.348986 2.417406 5.361046 1.539250 4.834747 6.794057 4.795993 5.721874 3.717248 2.502482 0.000000 4.924108 3.160367 2.460937 5.599628 1.536125 4.503601 6.947599 5.715435 5.838854 3.106565 2.572733 2.505746 0.000000 5.912794 3.513356 2.914755 4.480878 2.536673 4.494069 5.993403 4.262068 3.952605 3.386588 1.401277 3.126061 3.861131 0.000000 6.777815 3.624130 3.671865 6.082675 2.571232 5.526562 7.569844 6.196058 5.585740 4.046242 1.397400 3.510405 2.926534 2.402893 0.000000 7.146055 4.401290 4.255261 5.346500 3.829375 5.545331 6.772987 5.206438 4.467802 4.519429 2.432481 4.386418 4.999532 1.392325 2.783301 0.000000 7.881934 4.493853 4.808965 6.750656 3.853767 6.415614 8.206261 6.884289 5.965704 5.036820 2.429386 4.668860 4.319848 2.776759 1.397252 2.406748 0.000000 8.049511 4.834142 5.051465 6.437386 4.353197 6.429841 7.855542 6.468174 5.479436 5.240849 2.817176 5.034170 5.191392 2.416801 2.421601 1.396255 1.393102 0.000000 2.493035 2.433487 3.304193 2.163556 4.603360 1.087041 2.651713 3.502002 2.747871 2.106544 5.076283 5.718207 4.988517 5.174557 5.952739 6.098093 6.776044 6.845665 0.000000 2.877414 3.154675 1.010143 3.162087 2.136661 2.582556 4.473687 2.792476 3.950258 2.020979 3.221804 2.435693 3.133508 3.445263 4.512021 4.809307 5.626570 5.756276 3.581623 0.000000 3.663846 4.553334 5.100320 2.185076 6.502580 2.718806 1.094061 3.475038 2.762873 4.117076 6.797179 7.384932 7.186653 6.452238 7.794219 7.164754 8.399046 8.118510 2.393399 5.074494 0.000000 2.929203 5.148302 4.907701 2.190931 6.383307 2.827939 1.092108 2.759345 3.475036 4.311577 6.951326 6.934584 7.159592 6.603217 8.139806 7.514578 8.900649 8.626950 3.052075 4.533811 1.772448 0.000000 4.364496 5.394085 5.402886 2.164949 6.772127 3.468613 1.093071 2.750998 2.712531 4.744731 6.961589 7.380564 7.760313 6.310218 8.102057 6.937886 8.605108 8.085236 3.646502 5.173447 1.771210 1.767173 0.000000 3.832811 3.996440 2.675304 2.194317 3.698827 2.891718 3.479422 1.091375 2.744877 2.997411 3.966883 3.884087 5.049348 3.307254 5.325884 4.318749 6.010262 5.598905 3.891107 2.264676 4.339850 3.794207 3.733520 0.000000 2.942702 4.789834 3.486347 2.188246 4.777544 2.852761 2.797243 1.092652 3.481372 3.634019 5.429731 4.870536 5.866241 4.999265 6.789487 6.071053 7.617899 7.315305 3.799856 2.765872 3.798018 2.599313 3.158416 1.773850 0.000000 4.366231 5.143674 4.266431 2.156143 5.421530 3.516128 2.697828 1.093057 2.758139 4.225057 5.594384 5.625336 6.709364 4.762894 6.896189 5.495007 7.424994 6.821481 4.301799 3.821968 3.716181 3.024421 2.481036 1.761438 1.765756 0.000000 4.686336 2.848165 3.212273 2.201293 4.048392 2.782450 3.475526 2.759255 1.092023 2.645311 3.624684 4.982843 5.170079 2.896344 4.583803 3.391775 4.915440 4.411041 3.203505 3.595521 3.784916 4.345903 3.714700 2.539448 3.767885 3.111913 0.000000 5.150701 4.320646 4.622844 2.162781 5.662617 3.440425 2.702245 2.745218 1.093106 3.990038 5.345468 6.426119 6.805391 4.463870 6.330536 4.770057 6.554097 5.860561 3.711925 4.733588 3.067520 3.706166 2.449492 3.070006 3.759419 2.537311 1.766720 0.000000 4.621590 3.134773 4.226134 2.194278 5.277512 2.691650 2.768271 3.478193 1.093290 3.175130 5.035399 6.384653 6.091347 4.557877 5.825231 4.969774 6.157252 5.774144 2.507654 4.608798 2.576109 3.788227 3.079718 3.761173 4.342577 3.762502 1.773036 1.771117 0.000000 6.200169 5.046466 3.374955 6.373999 2.163586 5.834060 7.835876 5.819559 6.600893 4.603144 2.737855 1.091136 2.760630 3.486425 3.373140 4.543754 4.456453 4.957352 6.663885 3.514133 8.400338 8.012464 8.402075 4.857182 5.934894 6.597603 5.769899 7.287082 7.229007 0.000000 4.786771 4.744454 2.669087 5.553747 2.176177 4.901781 6.866446 4.954555 6.178051 3.968937 3.462688 1.093965 2.713303 4.117335 4.441774 5.427715 5.679311 6.100822 5.797257 2.409371 7.474986 6.837259 7.526537 4.191805 4.788719 5.849282 5.585507 6.914518 6.831597 1.773810 0.000000 5.304278 4.684060 2.662811 5.063933 2.184901 4.860423 6.490283 4.252675 5.393456 3.933602 2.741205 1.092474 3.468851 2.837701 3.919985 4.046622 4.868010 4.928227 5.834411 2.462025 7.195988 6.656756 6.937916 3.258231 4.381268 4.940559 4.658321 5.944110 6.196725 1.772012 1.778103 0.000000 4.451350 3.630509 2.646743 5.702735 2.155224 4.495512 6.933094 5.771585 6.211173 3.334191 3.499426 2.732724 1.091919 4.668108 4.005918 5.907375 5.401331 6.219942 5.001732 3.048483 7.194849 6.979890 7.813802 5.219995 5.721206 6.820853 5.685773 7.192279 6.484292 3.122714 2.484104 3.722347 0.000000 4.970418 2.593247 2.774527 5.543399 2.187449 4.337830 6.823190 5.943515 5.641637 2.930125 2.827164 3.472197 1.090146 4.100609 2.924884 5.104650 4.220108 5.159961 4.595537 3.621566 6.899293 7.120524 7.672872 5.383806 6.190244 6.934229 5.022687 6.665650 5.700124 3.756334 3.734371 4.332183 1.773182 0.000000 5.977570 4.092810 3.412450 6.599965 2.174508 5.570868 7.987902 6.620523 6.747015 4.139670 2.865054 2.727661 1.091492 4.226461 2.835706 5.219688 4.173484 5.204901 6.057702 4.024759 8.245098 8.214295 8.764271 5.859584 6.783340 7.573615 5.985165 7.673541 7.015398 2.532033 3.011733 3.753295 1.766437 1.773912 0.000000 5.348725 3.672217 2.649096 3.782584 2.718616 4.027728 5.275177 3.308349 3.461226 3.203033 2.153280 3.055476 4.208330 1.083322 3.387306 2.142213 3.860031 3.393564 4.848471 2.895886 5.874666 5.821574 5.532462 2.302213 4.038122 3.766785 2.527289 3.881528 4.269561 3.662286 3.906345 2.487353 4.816291 4.547830 4.723603 0.000000 6.958957 3.870592 4.005627 6.682378 2.793226 5.902807 8.134275 6.870488 6.314544 4.373792 2.158601 3.742345 2.547591 3.392815 1.082124 3.865172 2.139313 3.391479 6.253923 4.867528 8.294761 8.633660 8.767433 6.044827 7.360133 7.663829 5.383574 7.149349 6.464948 3.481457 4.513426 4.399463 3.617566 2.455178 2.206000 4.294952 0.000000 7.555931 5.091447 4.900342 5.419899 4.683470 5.907688 6.742352 5.174604 4.436592 5.109297 3.409801 5.105222 5.960784 2.147077 3.867763 1.084514 3.392950 2.155900 6.475858 5.319279 7.190613 7.527988 6.734411 4.353704 6.107495 5.243589 3.452961 4.483864 5.020409 5.329607 6.111947 4.570945 6.808172 6.084017 6.235421 2.459651 4.949670 0.000000 8.764999 5.233854 5.741794 7.725787 4.718844 7.312772 9.152725 7.935780 6.897379 5.909996 3.405741 5.533879 4.921965 3.861244 2.149236 3.393095 1.084529 2.152478 7.583748 6.596382 9.272956 9.862701 9.570600 7.080356 8.665203 8.484788 5.874638 7.493911 6.984698 5.196027 6.506797 5.827239 6.011371 4.721851 4.619706 4.944533 2.450774 4.294764 0.000000 9.030628 5.748194 6.100287 7.231131 5.437392 7.333209 8.584220 7.282441 6.133882 6.216833 3.901420 6.076995 6.245090 3.400815 3.405504 2.157522 2.155023 1.084251 7.692812 6.791229 8.814117 9.416748 8.722522 6.448698 8.184669 7.524721 5.109078 6.385684 6.372803 5.949587 7.153622 5.915244 7.286297 6.165442 6.212025 4.289298 4.285062 2.489172 2.485635 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:3.0763,-1.0808,-.0961;-.2779,-.0805,-1.8107;-.128,-.8539,.3218;1.9162,1.675,.1148;-1.4796,-1.4596,.4284;1.7753,.3513,-.685;3.3137,2.2667,-.1381;1.6925,1.5116,1.6256;.8586,2.6481,-.4553;.3618,-.2392,-.7615;-2.5488,-.3868,.1676;-1.6134,-1.9536,1.88;-1.5673,-2.6625,-.5229;-2.437,.8605,.7962;-3.6643,-.6245,-.6399;-3.4041,1.8458,.6157;-4.6389,.3604,-.8199;-4.5133,1.5995,-.1958;2.0757,.5304,-1.7142;.4747,-.9512,1.1265;3.5035,2.3837,-1.2092;4.1003,1.6372,.2836;3.3838,3.252,.3299;.6785,1.1822,1.8584;2.3989,.8015,2.0622;1.8446,2.4771,2.1149;-.1595,2.3052,-.2595;.9823,3.6236,.0221;.9786,2.7781,-1.5342;-2.5992,-2.3986,2.024;-.8547,-2.712,2.0947;-1.4984,-1.1296,2.5881;-.7476,-3.3499,-.3037;-1.497,-2.3563,-1.5668;-2.5062,-3.1995,-.3762;-1.5798,1.0677,1.4253;-3.7856,-1.5745,-1.1436;-3.2907,2.8059,1.1072;-5.4943,.1547,-1.4542;-5.2676,2.3649,-.3396; 0.5700409 0.2081253 0.1759035 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= 1.24D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.97D-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 -3289.25733456890 -3289.25733457 1 3.282809476061e+03 -1.143955241266e+04 3.054894427803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414907523 LenY= 1414577473 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= 1415577600 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= 860000000 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= 1.94D+02 5.32D+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= 2.13D+01 8.93D-01. 120 vectors produced by pass 2 Test12= 3.82D-14 1.00D-09 XBig12= 2.34D-01 5.13D-02. 120 vectors produced by pass 3 Test12= 3.82D-14 1.00D-09 XBig12= 1.24D-03 3.27D-03. 120 vectors produced by pass 4 Test12= 3.82D-14 1.00D-09 XBig12= 2.63D-06 1.09D-04. 95 vectors produced by pass 5 Test12= 3.82D-14 1.00D-09 XBig12= 3.37D-09 4.32D-06. 27 vectors produced by pass 6 Test12= 3.82D-14 1.00D-09 XBig12= 4.80D-12 2.23D-07. 3 vectors produced by pass 7 Test12= 3.82D-14 1.00D-09 XBig12= 7.22D-15 9.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 725 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.236 -18.948 307.568 27.430 5.144 268.921 318.864 -26.997 319.789 36.252 3.889 285.217 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41341.200S 2024-09-20T15:29:13.000 -482.82142 -62.47440 -56.29461 -56.29088 -56.29086 -19.10742 -14.34695 -10.29148 -10.23909 -10.23305 -10.19973 -10.18521 -10.17392 -10.17377 -10.17249 -10.17236 -10.17167 -10.16119 -10.15564 -10.15542 -10.15386 -10.15349 -8.68396 -6.51478 -6.50264 -6.50260 -2.62571 -2.62232 -2.62229 -2.61267 -2.61266 -1.05532 -0.94299 -0.86190 -0.84624 -0.80137 -0.77980 -0.74824 -0.73747 -0.70115 -0.69344 -0.68632 -0.68037 -0.63067 -0.60896 -0.60240 -0.56944 -0.55507 -0.52517 -0.49806 -0.48082 -0.47381 -0.46018 -0.45324 -0.44565 -0.44443 -0.44066 -0.42347 -0.42105 -0.41858 -0.40166 -0.39931 -0.38719 -0.37913 -0.37614 -0.37467 -0.37014 -0.36668 -0.36451 -0.35527 -0.34774 -0.33809 -0.33540 -0.33067 -0.32700 -0.29864 -0.28633 -0.27848 -0.26772 -0.25811 -0.24848 -0.04305 -0.01790 -0.01495 0.00058 0.00811 0.01468 0.02279 0.02385 0.03377 0.03702 0.03864 0.04209 0.04370 0.05062 0.05475 0.05598 0.05807 0.06283 0.07024 0.07260 0.07346 0.08028 0.08360 0.08610 0.09068 0.09392 0.09618 0.09972 0.10522 0.10618 0.11047 0.11774 0.12071 0.12094 0.12677 0.12885 0.13258 0.13602 0.13677 0.14187 0.14222 0.14480 0.15090 0.15592 0.16055 0.16335 0.16786 0.17639 0.17698 0.17897 0.18210 0.18632 0.18713 0.19102 0.19376 0.19604 0.19991 0.20067 0.20816 0.21040 0.21242 0.21535 0.21875 0.21982 0.22069 0.22320 0.22997 0.23291 0.23643 0.23757 0.24326 0.24660 0.24815 0.25265 0.25340 0.25908 0.26139 0.26406 0.26555 0.26784 0.27063 0.27315 0.27531 0.28102 0.28398 0.28779 0.28818 0.29761 0.29843 0.30561 0.30789 0.31260 0.31593 0.32198 0.32778 0.32860 0.33508 0.33881 0.34259 0.34872 0.35904 0.36249 0.36972 0.37582 0.38201 0.38580 0.39871 0.40274 0.40691 0.41484 0.42646 0.42980 0.43437 0.44282 0.45095 0.45992 0.46818 0.48110 0.48396 0.49032 0.50187 0.50466 0.51370 0.51853 0.53030 0.54188 0.54521 0.54801 0.54898 0.55494 0.56266 0.56421 0.56945 0.57411 0.57870 0.58499 0.58732 0.60170 0.60825 0.62093 0.62387 0.63140 0.63250 0.63616 0.64314 0.65020 0.65399 0.65869 0.67201 0.67437 0.68467 0.68630 0.69000 0.69156 0.69840 0.70053 0.70402 0.70902 0.71219 0.71483 0.72200 0.72789 0.73363 0.73646 0.73955 0.74524 0.75360 0.76468 0.76925 0.77367 0.78020 0.78342 0.79004 0.79809 0.80460 0.81134 0.81597 0.82463 0.83328 0.83835 0.84863 0.85525 0.85791 0.86677 0.87533 0.88660 0.89252 0.90189 0.91643 0.93295 0.93940 0.95208 0.96165 0.96394 0.96742 0.98534 1.00411 1.01943 1.02866 1.03704 1.04173 1.05155 1.05351 1.08056 1.09016 1.09719 1.10478 1.11440 1.11987 1.12736 1.14779 1.16878 1.18807 1.19493 1.20665 1.21900 1.23741 1.24738 1.26225 1.26441 1.28456 1.30800 1.32367 1.33670 1.33815 1.34560 1.39663 1.42516 1.44960 1.45199 1.46553 1.47063 1.47259 1.48677 1.49403 1.49910 1.50812 1.51235 1.51853 1.52044 1.53154 1.53368 1.54760 1.55012 1.55571 1.56120 1.56711 1.57609 1.58397 1.58585 1.58741 1.59803 1.60961 1.61365 1.63435 1.64194 1.64455 1.64598 1.65810 1.66415 1.67034 1.67374 1.68606 1.69412 1.70350 1.71822 1.72405 1.72722 1.74351 1.74656 1.75498 1.76635 1.77133 1.77821 1.78582 1.79316 1.80346 1.80991 1.81725 1.83379 1.83622 1.85117 1.86261 1.87153 1.87747 1.89217 1.91821 1.93263 1.94332 1.94842 1.95666 1.96291 1.96481 1.97911 1.98185 1.99219 1.99334 2.01251 2.01434 2.04032 2.04126 2.05251 2.06367 2.08758 2.09176 2.09667 2.10905 2.11449 2.14050 2.14140 2.14940 2.16072 2.17320 2.17936 2.21451 2.22113 2.24038 2.25628 2.27019 2.28657 2.30032 2.31671 2.35020 2.35913 2.36986 2.38580 2.41284 2.42307 2.42879 2.44285 2.45080 2.45570 2.47280 2.47985 2.48277 2.49687 2.50774 2.51801 2.53571 2.54259 2.54687 2.54983 2.55768 2.55958 2.56362 2.57376 2.57927 2.58654 2.60576 2.61982 2.62257 2.64405 2.64688 2.66574 2.68412 2.68546 2.70103 2.71055 2.71724 2.72133 2.74299 2.74697 2.74901 2.75877 2.76205 2.77824 2.78066 2.78947 2.80639 2.81868 2.83264 2.84145 2.84263 2.85645 2.87866 2.88593 2.89073 2.91292 2.92361 2.94125 2.94690 2.96064 2.97470 2.98539 2.99815 3.00407 3.04034 3.04795 3.07388 3.09211 3.11402 3.13950 3.15185 3.17155 3.20146 3.21349 3.21951 3.23971 3.26124 3.30500 3.32129 3.34990 3.38820 3.40154 3.41572 3.49402 3.53507 3.56854 3.58526 3.64648 3.66449 3.68821 3.78616 3.79739 3.80602 3.80882 3.81842 3.83383 3.84605 3.85089 3.85949 3.86381 3.88969 3.92788 4.00596 4.03787 4.05420 4.10514 4.17111 4.18443 4.21547 4.23322 4.23979 4.28092 4.28944 4.30601 4.37014 4.40389 4.42086 4.57274 4.84352 4.85508 4.98608 5.15694 5.29115 5.79631 6.85653 7.62894 7.66771 7.76337 23.62549 23.76244 23.78016 23.80846 23.91438 23.96958 23.98386 23.98601 23.99096 24.00303 24.00737 24.01336 24.09050 24.10526 24.20013 35.63748 48.10582 50.02720 289.82562 289.86192 289.973521020 .93855 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 -0.118467 -0.419939 0.006970 0.632936 0.263932 0.136165 -0.591745 -0.671658 -0.690252 -0.424806 0.795780 -0.664500 -0.569125 -0.232951 -0.467499 -0.471580 -0.321261 -0.137432 0.249856 0.347938 0.160669 0.157534 0.163359 0.166178 0.169417 0.165452 0.171892 0.168761 0.172182 0.172467 0.174440 0.177627 0.171718 0.174308 0.162423 0.175343 0.159003 0.160854 0.162296 0.161713 -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 -0.118467 -0.419939 0.354908 0.632936 0.263932 0.386021 -0.110183 -0.170611 -0.177418 -0.424806 0.795780 -0.139965 -0.060676 -0.057608 -0.308496 -0.310726 -0.158965 0.024281 0.00000 -1.09698630e-01 2.61219048e-01 1.97764975e+00 3.12235820e+02 -1.89476488e+01 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14.00307 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 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 0.99887 0.04742 0.003 -0.04741 0.99887 -0.00305 -0.00314 0.00291 0.99999 asymmetric 1 0.02736 0.00999 0.00844 0.57004 0.20813 0.17590 898932.3 40.66 48.35 94.71 116.02 126.94 166.81 189.19 226.60 239.98 302.84 338.05 346.96 375.88 397.96 403.07 430.72 441.42 461.80 466.82 501.69 504.49 527.86 572.93 602.68 616.97 628.21 692.37 716.84 800.05 817.61 826.62 911.39 961.50 983.90 1028.55 1070.63 1092.32 1126.83 1164.53 1237.58 1286.08 1322.12 1338.92 1356.21 1358.12 1371.43 1381.27 1406.55 1434.61 1454.68 1456.77 1460.41 1498.65 1507.38 1511.00 1525.82 1590.70 1620.58 1695.08 1708.23 1712.78 1733.40 1737.87 1761.01 1780.99 1814.57 1823.84 1897.11 1907.20 1930.53 1950.18 2015.10 2018.14 2020.99 2041.07 2054.66 2113.71 2121.29 2126.27 2128.75 2129.84 2131.20 2143.98 2150.58 2155.07 2155.81 2168.71 2191.21 2251.69 2327.40 2353.09 2361.25 4352.43 4358.92 4359.76 4372.10 4382.84 4447.04 4454.45 4456.77 4459.04 4463.64 4471.07 4477.91 4483.90 4489.47 4501.07 4514.95 4553.16 4565.07 4583.46 4596.77 4608.14 5187.19 0.342385 0.361568 0.362512 0.294931 -3288.914949 -3288.895767 -3288.894822 -3288.962403 226.887 74.532 142.236 0.000 0.000 0.000 0.889 2.981 43.101 0.889 2.981 33.998 225.110 68.570 65.137 1 0.593 1.984 5.948 2 0.594 1.983 5.604 3 0.597 1.971 4.274 4 0.600 1.962 3.875 5 0.601 1.957 3.699 6 0.608 1.936 3.167 7 0.612 1.922 2.924 8 0.621 1.894 2.580 9 0.624 1.883 2.471 10 0.643 1.825 2.039 11 0.655 1.787 1.841 12 0.658 1.777 1.794 13 0.669 1.744 1.653 14 0.678 1.717 1.555 15 0.680 1.710 1.533 16 0.692 1.675 1.420 17 0.697 1.661 1.380 18 0.706 1.633 1.305 19 0.709 1.627 1.288 20 0.726 1.578 1.172 21 0.728 1.574 1.163 22 0.740 1.540 1.093 23 0.764 1.474 0.969 24 0.782 1.429 0.896 25 0.790 1.408 0.863 26 0.797 1.390 0.837 27 0.838 1.292 0.707 28 0.854 1.254 0.663 29 0.912 1.126 0.532 30 0.924 1.100 0.508 31 0.931 1.086 0.496 0.671757e+22 21.827212 50.259013 0.518462e+07 6.714717 15.461207 0.100000e+01 0.000000 0.000000 0.215665e+09 8.333780 19.189237 0.600780e+07 6.778715 15.608569 Optimization CONF2 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2788 0.6640 5.0267 5.0780 -124.1531 -113.4871 -129.4621 7.2051 0.2597 -0.1437 -1.7856 8.8803 -7.0947 7.2051 0.2597 -0.1437 57.6750 -29.2480 13.6819 19.6997 2.1194 -24.1624 43.3820 -14.0616 8.9109 -7.5893 -5204.7402 -1897.1671 -820.6936 -135.2817 151.2519 -95.4765 20.1719 -20.8861 -2.6393 -1116.9880 -1014.3486 -450.0904 1.8501 -4.2194 -13.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3289.2573346 2.896E-9 2.821E-6 0.3423852 0.361568 -3288.8957666 -3288.8948224 -3288.9624031 0.508358,-5.0755887,4.5672308,0.9425968,-6.3805992,-0.5398852 C01 [X(C15H22Br1N1O1)] -0.4484537 1.906699 -0.3933902 -0.4362975 -0.1006472 -0.2280594 -0.1431921 -0.3129374 -0.1937071 -0.2801974 -0.182659 -0.6400716 -1.0130683 -0.5081736 -0.0963117 0.0817575 -1.9296964 -0.283813 0.15188 -0.1913634 -0.6178323 -1.3076426 0.4631036 0.236865 0.5081063 -1.1589408 -0.2315637 0.2459238 -0.2588949 -0.7375511 0.0612246 -0.0627865 -0.1692189 -0.0265498 0.1866523 -0.2403697 -0.1711736 -0.0675117 0.0952592 1.1136751 -0.0859291 -0.0411338 -0.049266 0.3511564 -0.105415 -0.0597649 0.0002146 0.6516508 0.1194696 0.0898683 0.4313386 0.1884633 0.1607432 0.34062 0.6062816 0.2975987 0.9329346 -0.0229112 -0.0177628 -0.0074367 -0.0605724 0.0772925 0.0224708 0.0809554 0.0257887 0.0479008 0.0423285 0.0370137 0.0406068 0.0189388 -0.0697873 0.0096022 0.0204099 0.0233552 0.0074234 0.0573982 -0.0191068 0.0637207 0.0077461 0.0854632 0.1326661 -0.0561029 -0.0319815 -0.059564 1.544138 0.1942225 -0.2105008 -0.5651106 2.3850032 0.4758541 -0.5497898 0.419213 0.3360662 -0.0064116 0.1294851 0.2255028 0.0849301 -0.0261832 0.1083724 0.176691 0.0669072 0.0718983 -0.0598613 -0.0479333 -0.0729085 0.0589512 0.0064632 0.0270042 -0.0161441 -0.0248836 0.0081464 -0.0765798 0.0622526 -0.0034121 -0.0078759 -0.0252641 0.0244732 0.0341196 0.0633048 -0.0475076 -0.0964371 0.0944782 -0.0234299 0.1047823 -0.071077 -0.0331657 -0.0878211 -0.069259 -0.1820286 -0.2019359 0.0240697 -0.0665672 0.028469 -0.1033541 -0.1051831 -0.0510353 -0.0630343 -0.0466973 -0.0931692 0.0986377 0.0272753 0.1064308 -0.0734707 -0.046412 0.0120819 -0.0676528 0.0521928 -0.0608174 0.1371896 0.0198884 0.1203939 -0.0377063 -0.0336103 0.0334145 -0.0226606 -0.0022254 -0.1148684 0.0829905 0.0533172 0.0739275 -0.1192693 0.0037479 0.0422591 -0.0004796 -0.0234014 -0.0113633 -0.0060449 -0.0654152 0.0054512 -0.023546 -0.0392042 -0.066223 -0.0364606 -0.032921 0.2094059 -0.0323328 -0.0002081 -0.0285151 0.3155824 0.0132931 0.0435744 -0.0436414 0.3494123 0.0020819 0.0726887 0.0189508 0.1320607 -0.1649534 -0.0084275 0.0085747 0.0153552 0.0990833 -0.0046393 -0.0438386 -0.0546845 -0.0660379 0.0133844 -0.1031053 -0.1325822 -0.1248712 -0.0285724 0.0400666 -0.0059051 0.0327524 -0.0150703 0.0595286 0.116359 0.0909845 0.1206345 -0.1472511 -0.1829928 0.0455957 0.0388119 0.0157937 0.0655688 -0.0133113 0.044312 -0.0206236 0.105394 0.0243296 -0.0580243 -0.0965233 -0.0191904 0.007509 -0.08505 -0.0856455 -0.1536754 -0.0492892 0.0917059 -0.0230756 0.0617325 -0.0083157 0.0221833 0.1049053 0.0541041 0.1533056 -0.1209481 -0.1592436 -0.029607 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0.1384661 -0.0586513 0.0224361 -0.0533878 0.1014643 0.1058965 0.0149866 0.1056747 -0.0853817 0.0317364 -0.1602505 -0.0030731 -0.168244 0.0163 0.0221142 -0.0037159 0.0275921 0.1073433 0.0842968 -0.0768427 -0.1151322 -0.0794412 0.1306356 -0.0469785 -0.1182551 -0.0448617 -0.04331 293.2698047|33.8329016|281.6232729|16.1997795|5.483997|313.8310263 0.000003766 0.000000062 -0.000002904 -0.000003172 -0.000003293 -0.000004454 0.000000633 -0.000003851 0.000006540 -0.000001835 0.000000016 -0.000007243 -0.000004976 0.000003636 -0.000001373 0.000000222 -0.000003561 0.000008738 0.000002602 -0.000001293 0.000003813 -0.000000372 0.000008322 0.000003926 0.000001145 -0.000001836 0.000001541 -0.000002358 0.000007821 0.000003120 -0.000000838 0.000001558 0.000001939 -0.000000728 0.000003520 -0.000000873 -0.000000225 -0.000008442 0.000003529 0.000005223 -0.000002420 -0.000001352 0.000002431 -0.000005335 0.000000410 0.000003160 0.000000007 -0.000003061 -0.000000256 -0.000003033 -0.000000542 0.000000307 -0.000001804 -0.000001251 0.000003757 0.000003826 0.000002929 -0.000003894 0.000002444 -0.000007809 -0.000000700 0.000001646 0.000002537 -0.000001501 0.000002297 0.000003779 -0.000000443 0.000001759 0.000001224 0.000001493 0.000001214 -0.000000863 -0.000001979 0.000001927 -0.000000676 -0.000000073 0.000001858 0.000000940 0.000001367 0.000000809 -0.000000677 0.000001330 0.000001272 0.000000988 0.000001734 0.000000289 0.000000601 -0.000001386 -0.000000919 -0.000002215 -0.000002001 -0.000001353 -0.000001690 -0.000002231 0.000000579 -0.000000962 -0.000001736 -0.000000032 -0.000001327 -0.000000140 -0.000000132 0.000001008 -0.000001502 0.000000204 -0.000001488 0.000000228 0.000000066 -0.000001179 -0.000000557 -0.000001525 -0.000000792 0.000000995 -0.000000748 -0.000001140 0.000000981 -0.000002523 -0.000001622 0.000001528 -0.000003034 -0.000002067 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:2.737,.5404,1.5266;.0131,-1.846,.0858;-.3966,.2909,.7447;2.0592,.4419,-1.3915;-1.8276,.1349,1.1093;1.8484,-.3366,-.0644;3.5607,.4644,-1.7259;1.5181,1.879,-1.3581;1.3213,-.3557,-2.4913;.3963,-.6848,.2859;-2.62,-.3649,-.109;-2.3283,1.5407,1.4866;-1.9361,-.7841,2.3355;-2.4171,.2421,-1.3556;-3.5792,-1.3765,-.0127;-3.142,-.1561,-2.4756;-4.3116,-1.7758,-1.1336;-4.0959,-1.1701,-2.3695;2.3718,-1.2872,-.1292;.0098,1.2037,.8929;3.9747,-.5481,-1.7455;4.1265,1.053,-1.0006;3.7091,.9123,-2.712;.4363,1.9085,-1.2167;1.9895,2.4679,-.5675;1.7379,2.3649,-2.3122;.2406,-.363,-2.3351;1.5178,.1124,-3.4593;1.6717,-1.3904,-2.5349;-3.3856,1.4918,1.7518;-1.7714,1.9242,2.3466;-2.2121,2.2366,.6526;-1.3088,-.3855,3.1354;-1.6097,-1.799,2.1081;-2.9648,-.8185,2.6988;-1.6773,1.0274,-1.4542;-3.7638,-1.8706,.9322;-2.961,.3242,-3.431;-5.0482,-2.5657,-1.0359;-4.6613,-1.4836,-3.2399; Gaussian 16 20-Sep-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:2.737,.5404,1.5266;.0131,-1.846,.0858;-.3966,.2909,.7447;2.0592,.4419,-1.3915;-1.8276,.1349,1.1093;1.8484,-.3366,-.0644;3.5607,.4644,-1.7259;1.5181,1.879,-1.3581;1.3213,-.3557,-2.4913;.3963,-.6848,.2859;-2.62,-.3649,-.109;-2.3283,1.5407,1.4866;-1.9361,-.7841,2.3355;-2.4171,.2421,-1.3556;-3.5792,-1.3765,-.0127;-3.142,-.1561,-2.4756;-4.3116,-1.7758,-1.1336;-4.0959,-1.1701,-2.3695;2.3718,-1.2872,-.1292;.0098,1.2037,.8929;3.9747,-.5481,-1.7455;4.1265,1.053,-1.0006;3.7091,.9123,-2.712;.4363,1.9085,-1.2167;1.9895,2.4679,-.5675;1.7379,2.3649,-2.3122;.2406,-.363,-2.3351;1.5178,.1124,-3.4593;1.6717,-1.3904,-2.5349;-3.3856,1.4918,1.7518;-1.7714,1.9242,2.3466;-2.2121,2.2366,.6526;-1.3088,-.3855,3.1354;-1.6097,-1.799,2.1081;-2.9648,-.8185,2.6988;-1.6773,1.0274,-1.4542;-3.7638,-1.8706,.9322;-2.961,.3242,-3.431;-5.0482,-2.5657,-1.0359;-4.6613,-1.4836,-3.2399; 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 CONF2 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 1812.6331129209 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 -0.0522968472 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.897543 0.000000 3.239360 2.273341 0.000000 2.997452 3.406397 3.258377 0.000000 4.601604 2.891288 1.484963 4.632034 0.000000 2.022443 2.381025 2.467495 1.552956 3.887583 0.000000 3.356108 4.605045 4.668465 1.538496 6.097677 2.516810 0.000000 3.405773 4.269179 3.257305 1.535991 4.508231 2.586858 2.511714 0.000000 4.353281 3.251784 3.720339 1.546012 4.808439 2.483535 2.504658 2.513363 0.000000 2.918841 1.239032 1.338341 2.616949 2.509143 1.533825 3.921979 3.245703 2.945659 0.000000 5.673866 3.027323 2.470279 4.918380 1.536871 4.468731 6.442327 4.870248 4.605369 3.058827 0.000000 5.163279 4.348986 2.417406 5.361046 1.539250 4.834747 6.794057 4.795993 5.721874 3.717248 2.502482 0.000000 4.924108 3.160367 2.460937 5.599628 1.536125 4.503601 6.947599 5.715435 5.838854 3.106565 2.572733 2.505746 0.000000 5.912794 3.513356 2.914755 4.480878 2.536673 4.494069 5.993403 4.262068 3.952605 3.386588 1.401277 3.126061 3.861131 0.000000 6.777815 3.624130 3.671865 6.082675 2.571232 5.526562 7.569844 6.196058 5.585740 4.046242 1.397400 3.510405 2.926534 2.402893 0.000000 7.146055 4.401290 4.255261 5.346500 3.829375 5.545331 6.772987 5.206438 4.467802 4.519429 2.432481 4.386418 4.999532 1.392325 2.783301 0.000000 7.881934 4.493853 4.808965 6.750656 3.853767 6.415614 8.206261 6.884289 5.965704 5.036820 2.429386 4.668860 4.319848 2.776759 1.397252 2.406748 0.000000 8.049511 4.834142 5.051465 6.437386 4.353197 6.429841 7.855542 6.468174 5.479436 5.240849 2.817176 5.034170 5.191392 2.416801 2.421601 1.396255 1.393102 0.000000 2.493035 2.433487 3.304193 2.163556 4.603360 1.087041 2.651713 3.502002 2.747871 2.106544 5.076283 5.718207 4.988517 5.174557 5.952739 6.098093 6.776044 6.845665 0.000000 2.877414 3.154675 1.010143 3.162087 2.136661 2.582556 4.473687 2.792476 3.950258 2.020979 3.221804 2.435693 3.133508 3.445263 4.512021 4.809307 5.626570 5.756276 3.581623 0.000000 3.663846 4.553334 5.100320 2.185076 6.502580 2.718806 1.094061 3.475038 2.762873 4.117076 6.797179 7.384932 7.186653 6.452238 7.794219 7.164754 8.399046 8.118510 2.393399 5.074494 0.000000 2.929203 5.148302 4.907701 2.190931 6.383307 2.827939 1.092108 2.759345 3.475036 4.311577 6.951326 6.934584 7.159592 6.603217 8.139806 7.514578 8.900649 8.626950 3.052075 4.533811 1.772448 0.000000 4.364496 5.394085 5.402886 2.164949 6.772127 3.468613 1.093071 2.750998 2.712531 4.744731 6.961589 7.380564 7.760313 6.310218 8.102057 6.937886 8.605108 8.085236 3.646502 5.173447 1.771210 1.767173 0.000000 3.832811 3.996440 2.675304 2.194317 3.698827 2.891718 3.479422 1.091375 2.744877 2.997411 3.966883 3.884087 5.049348 3.307254 5.325884 4.318749 6.010262 5.598905 3.891107 2.264676 4.339850 3.794207 3.733520 0.000000 2.942702 4.789834 3.486347 2.188246 4.777544 2.852761 2.797243 1.092652 3.481372 3.634019 5.429731 4.870536 5.866241 4.999265 6.789487 6.071053 7.617899 7.315305 3.799856 2.765872 3.798018 2.599313 3.158416 1.773850 0.000000 4.366231 5.143674 4.266431 2.156143 5.421530 3.516128 2.697828 1.093057 2.758139 4.225057 5.594384 5.625336 6.709364 4.762894 6.896189 5.495007 7.424994 6.821481 4.301799 3.821968 3.716181 3.024421 2.481036 1.761438 1.765756 0.000000 4.686336 2.848165 3.212273 2.201293 4.048392 2.782450 3.475526 2.759255 1.092023 2.645311 3.624684 4.982843 5.170079 2.896344 4.583803 3.391775 4.915440 4.411041 3.203505 3.595521 3.784916 4.345903 3.714700 2.539448 3.767885 3.111913 0.000000 5.150701 4.320646 4.622844 2.162781 5.662617 3.440425 2.702245 2.745218 1.093106 3.990038 5.345468 6.426119 6.805391 4.463870 6.330536 4.770057 6.554097 5.860561 3.711925 4.733588 3.067520 3.706166 2.449492 3.070006 3.759419 2.537311 1.766720 0.000000 4.621590 3.134773 4.226134 2.194278 5.277512 2.691650 2.768271 3.478193 1.093290 3.175130 5.035399 6.384653 6.091347 4.557877 5.825231 4.969774 6.157252 5.774144 2.507654 4.608798 2.576109 3.788227 3.079718 3.761173 4.342577 3.762502 1.773036 1.771117 0.000000 6.200169 5.046466 3.374955 6.373999 2.163586 5.834060 7.835876 5.819559 6.600893 4.603144 2.737855 1.091136 2.760630 3.486425 3.373140 4.543754 4.456453 4.957352 6.663885 3.514133 8.400338 8.012464 8.402075 4.857182 5.934894 6.597603 5.769899 7.287082 7.229007 0.000000 4.786771 4.744454 2.669087 5.553747 2.176177 4.901781 6.866446 4.954555 6.178051 3.968937 3.462688 1.093965 2.713303 4.117335 4.441774 5.427715 5.679311 6.100822 5.797257 2.409371 7.474986 6.837259 7.526537 4.191805 4.788719 5.849282 5.585507 6.914518 6.831597 1.773810 0.000000 5.304278 4.684060 2.662811 5.063933 2.184901 4.860423 6.490283 4.252675 5.393456 3.933602 2.741205 1.092474 3.468851 2.837701 3.919985 4.046622 4.868010 4.928227 5.834411 2.462025 7.195988 6.656756 6.937916 3.258231 4.381268 4.940559 4.658321 5.944110 6.196725 1.772012 1.778103 0.000000 4.451350 3.630509 2.646743 5.702735 2.155224 4.495512 6.933094 5.771585 6.211173 3.334191 3.499426 2.732724 1.091919 4.668108 4.005918 5.907375 5.401331 6.219942 5.001732 3.048483 7.194849 6.979890 7.813802 5.219995 5.721206 6.820853 5.685773 7.192279 6.484292 3.122714 2.484104 3.722347 0.000000 4.970418 2.593247 2.774527 5.543399 2.187449 4.337830 6.823190 5.943515 5.641637 2.930125 2.827164 3.472197 1.090146 4.100609 2.924884 5.104650 4.220108 5.159961 4.595537 3.621566 6.899293 7.120524 7.672872 5.383806 6.190244 6.934229 5.022687 6.665650 5.700124 3.756334 3.734371 4.332183 1.773182 0.000000 5.977570 4.092810 3.412450 6.599965 2.174508 5.570868 7.987902 6.620523 6.747015 4.139670 2.865054 2.727661 1.091492 4.226461 2.835706 5.219688 4.173484 5.204901 6.057702 4.024759 8.245098 8.214295 8.764271 5.859584 6.783340 7.573615 5.985165 7.673541 7.015398 2.532033 3.011733 3.753295 1.766437 1.773912 0.000000 5.348725 3.672217 2.649096 3.782584 2.718616 4.027728 5.275177 3.308349 3.461226 3.203033 2.153280 3.055476 4.208330 1.083322 3.387306 2.142213 3.860031 3.393564 4.848471 2.895886 5.874666 5.821574 5.532462 2.302213 4.038122 3.766785 2.527289 3.881528 4.269561 3.662286 3.906345 2.487353 4.816291 4.547830 4.723603 0.000000 6.958957 3.870592 4.005627 6.682378 2.793226 5.902807 8.134275 6.870488 6.314544 4.373792 2.158601 3.742345 2.547591 3.392815 1.082124 3.865172 2.139313 3.391479 6.253923 4.867528 8.294761 8.633660 8.767433 6.044827 7.360133 7.663829 5.383574 7.149349 6.464948 3.481457 4.513426 4.399463 3.617566 2.455178 2.206000 4.294952 0.000000 7.555931 5.091447 4.900342 5.419899 4.683470 5.907688 6.742352 5.174604 4.436592 5.109297 3.409801 5.105222 5.960784 2.147077 3.867763 1.084514 3.392950 2.155900 6.475858 5.319279 7.190613 7.527988 6.734411 4.353704 6.107495 5.243589 3.452961 4.483864 5.020409 5.329607 6.111947 4.570945 6.808172 6.084017 6.235421 2.459651 4.949670 0.000000 8.764999 5.233854 5.741794 7.725787 4.718844 7.312772 9.152725 7.935780 6.897379 5.909996 3.405741 5.533879 4.921965 3.861244 2.149236 3.393095 1.084529 2.152478 7.583748 6.596382 9.272956 9.862701 9.570600 7.080356 8.665203 8.484788 5.874638 7.493911 6.984698 5.196027 6.506797 5.827239 6.011371 4.721851 4.619706 4.944533 2.450774 4.294764 0.000000 9.030628 5.748194 6.100287 7.231131 5.437392 7.333209 8.584220 7.282441 6.133882 6.216833 3.901420 6.076995 6.245090 3.400815 3.405504 2.157522 2.155023 1.084251 7.692812 6.791229 8.814117 9.416748 8.722522 6.448698 8.184669 7.524721 5.109078 6.385684 6.372803 5.949587 7.153622 5.915244 7.286297 6.165442 6.212025 4.289298 4.285062 2.489172 2.485635 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:3.0763,-1.0808,-.0961;-.2779,-.0805,-1.8107;-.128,-.8539,.3218;1.9162,1.675,.1148;-1.4796,-1.4596,.4284;1.7753,.3513,-.685;3.3137,2.2667,-.1381;1.6925,1.5116,1.6256;.8586,2.6481,-.4553;.3618,-.2392,-.7615;-2.5488,-.3868,.1676;-1.6134,-1.9536,1.88;-1.5673,-2.6625,-.5229;-2.437,.8605,.7962;-3.6643,-.6245,-.6399;-3.4041,1.8458,.6157;-4.6389,.3604,-.8199;-4.5133,1.5995,-.1958;2.0757,.5304,-1.7142;.4747,-.9512,1.1265;3.5035,2.3837,-1.2092;4.1003,1.6372,.2836;3.3838,3.252,.3299;.6785,1.1822,1.8584;2.3989,.8015,2.0622;1.8446,2.4771,2.1149;-.1595,2.3052,-.2595;.9823,3.6236,.0221;.9786,2.7781,-1.5342;-2.5992,-2.3986,2.024;-.8547,-2.712,2.0947;-1.4984,-1.1296,2.5881;-.7476,-3.3499,-.3037;-1.497,-2.3563,-1.5668;-2.5062,-3.1995,-.3762;-1.5798,1.0677,1.4253;-3.7856,-1.5745,-1.1436;-3.2907,2.8059,1.1072;-5.4943,.1547,-1.4542;-5.2676,2.3649,-.3396; 0.5700409 0.2081253 0.1759035 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= 1.24D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.97D-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 -3289.25733456871 -3289.25733457 1 3.282809475069e+03 -1.143955240854e+04 3.054894424676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414907523 LenY= 1414577473 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. PT378.400S 2024-09-20T15:30:03.000 -482.82142 -62.47440 -56.29461 -56.29088 -56.29086 -19.10742 -14.34695 -10.29148 -10.23909 -10.23305 -10.19973 -10.18521 -10.17392 -10.17377 -10.17249 -10.17236 -10.17167 -10.16119 -10.15564 -10.15542 -10.15386 -10.15349 -8.68396 -6.51478 -6.50264 -6.50260 -2.62571 -2.62232 -2.62229 -2.61267 -2.61266 -1.05532 -0.94299 -0.86190 -0.84624 -0.80137 -0.77980 -0.74824 -0.73747 -0.70115 -0.69344 -0.68632 -0.68037 -0.63067 -0.60896 -0.60240 -0.56944 -0.55507 -0.52517 -0.49806 -0.48082 -0.47381 -0.46018 -0.45324 -0.44565 -0.44443 -0.44066 -0.42347 -0.42105 -0.41858 -0.40166 -0.39931 -0.38719 -0.37913 -0.37614 -0.37467 -0.37014 -0.36668 -0.36451 -0.35527 -0.34774 -0.33809 -0.33540 -0.33067 -0.32700 -0.29864 -0.28633 -0.27848 -0.26772 -0.25811 -0.24848 -0.04305 -0.01790 -0.01495 0.00058 0.00811 0.01468 0.02279 0.02385 0.03377 0.03702 0.03864 0.04209 0.04370 0.05062 0.05475 0.05598 0.05807 0.06283 0.07024 0.07260 0.07346 0.08028 0.08360 0.08610 0.09068 0.09392 0.09618 0.09972 0.10522 0.10618 0.11047 0.11774 0.12071 0.12094 0.12677 0.12885 0.13258 0.13602 0.13677 0.14187 0.14222 0.14480 0.15090 0.15592 0.16055 0.16335 0.16786 0.17639 0.17698 0.17897 0.18210 0.18632 0.18713 0.19102 0.19376 0.19604 0.19991 0.20067 0.20816 0.21040 0.21242 0.21535 0.21875 0.21982 0.22069 0.22320 0.22997 0.23291 0.23643 0.23757 0.24326 0.24660 0.24815 0.25265 0.25340 0.25908 0.26139 0.26406 0.26555 0.26784 0.27063 0.27315 0.27531 0.28102 0.28398 0.28779 0.28818 0.29761 0.29843 0.30561 0.30789 0.31260 0.31593 0.32198 0.32778 0.32860 0.33508 0.33881 0.34259 0.34872 0.35904 0.36249 0.36972 0.37582 0.38201 0.38580 0.39871 0.40274 0.40691 0.41484 0.42646 0.42980 0.43437 0.44282 0.45095 0.45992 0.46818 0.48110 0.48396 0.49032 0.50187 0.50466 0.51370 0.51853 0.53030 0.54188 0.54521 0.54801 0.54898 0.55494 0.56266 0.56421 0.56945 0.57411 0.57870 0.58499 0.58732 0.60170 0.60825 0.62093 0.62387 0.63140 0.63250 0.63616 0.64314 0.65020 0.65399 0.65869 0.67201 0.67437 0.68467 0.68630 0.69000 0.69156 0.69840 0.70053 0.70402 0.70902 0.71219 0.71483 0.72200 0.72789 0.73363 0.73646 0.73955 0.74524 0.75360 0.76468 0.76925 0.77367 0.78020 0.78342 0.79004 0.79809 0.80460 0.81134 0.81597 0.82463 0.83328 0.83835 0.84863 0.85525 0.85791 0.86677 0.87533 0.88660 0.89252 0.90189 0.91643 0.93295 0.93940 0.95208 0.96165 0.96394 0.96742 0.98534 1.00411 1.01943 1.02866 1.03704 1.04173 1.05155 1.05351 1.08056 1.09016 1.09719 1.10478 1.11440 1.11987 1.12736 1.14779 1.16878 1.18807 1.19493 1.20665 1.21900 1.23741 1.24738 1.26225 1.26441 1.28456 1.30800 1.32367 1.33670 1.33815 1.34560 1.39663 1.42516 1.44960 1.45199 1.46553 1.47063 1.47259 1.48677 1.49403 1.49910 1.50812 1.51235 1.51853 1.52044 1.53154 1.53368 1.54760 1.55012 1.55571 1.56120 1.56711 1.57609 1.58397 1.58585 1.58741 1.59803 1.60961 1.61365 1.63435 1.64194 1.64455 1.64598 1.65810 1.66415 1.67034 1.67374 1.68606 1.69412 1.70350 1.71822 1.72405 1.72722 1.74351 1.74656 1.75498 1.76635 1.77133 1.77821 1.78582 1.79316 1.80346 1.80991 1.81725 1.83379 1.83622 1.85117 1.86261 1.87153 1.87747 1.89217 1.91821 1.93263 1.94332 1.94842 1.95666 1.96291 1.96481 1.97911 1.98185 1.99219 1.99334 2.01251 2.01434 2.04032 2.04126 2.05251 2.06367 2.08758 2.09176 2.09667 2.10905 2.11449 2.14050 2.14140 2.14940 2.16072 2.17320 2.17936 2.21451 2.22113 2.24038 2.25628 2.27019 2.28657 2.30032 2.31671 2.35020 2.35913 2.36986 2.38580 2.41284 2.42307 2.42879 2.44285 2.45080 2.45570 2.47280 2.47985 2.48277 2.49687 2.50774 2.51801 2.53571 2.54259 2.54687 2.54983 2.55768 2.55958 2.56362 2.57376 2.57927 2.58654 2.60576 2.61982 2.62257 2.64405 2.64688 2.66574 2.68412 2.68546 2.70103 2.71055 2.71724 2.72133 2.74299 2.74697 2.74901 2.75877 2.76205 2.77824 2.78066 2.78947 2.80639 2.81868 2.83264 2.84145 2.84263 2.85645 2.87866 2.88593 2.89073 2.91292 2.92361 2.94125 2.94690 2.96064 2.97470 2.98539 2.99815 3.00407 3.04034 3.04795 3.07388 3.09211 3.11402 3.13950 3.15185 3.17155 3.20146 3.21349 3.21951 3.23971 3.26124 3.30500 3.32129 3.34990 3.38820 3.40154 3.41572 3.49402 3.53507 3.56854 3.58526 3.64648 3.66449 3.68821 3.78616 3.79739 3.80602 3.80882 3.81842 3.83383 3.84605 3.85089 3.85949 3.86381 3.88969 3.92788 4.00596 4.03787 4.05420 4.10514 4.17111 4.18443 4.21547 4.23322 4.23979 4.28092 4.28944 4.30601 4.37014 4.40389 4.42086 4.57274 4.84352 4.85508 4.98608 5.15695 5.29115 5.79631 6.85653 7.62894 7.66771 7.76337 23.62549 23.76244 23.78016 23.80846 23.91438 23.96958 23.98386 23.98601 23.99096 24.00303 24.00737 24.01336 24.09050 24.10526 24.20013 35.63748 48.10582 50.02720 289.82562 289.86192 289.973521020 .93855 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 -0.118467 -0.419938 0.006970 0.632936 0.263932 0.136165 -0.591745 -0.671658 -0.690252 -0.424806 0.795780 -0.664500 -0.569125 -0.232951 -0.467499 -0.471580 -0.321261 -0.137432 0.249856 0.347938 0.160669 0.157534 0.163359 0.166178 0.169417 0.165452 0.171892 0.168761 0.172182 0.172467 0.174440 0.177627 0.171718 0.174308 0.162423 0.175343 0.159003 0.160854 0.162296 0.161713 -0.00000 -0.2788 0.6640 5.0267 5.0780 -124.1531 -113.4871 -129.4621 7.2051 0.2598 -0.1437 -1.7856 8.8803 -7.0947 7.2051 0.2598 -0.1437 57.6749 -29.2480 13.6819 19.6997 2.1194 -24.1624 43.3819 -14.0616 8.9109 -7.5893 -5204.7397 -1897.1669 -820.6935 -135.2818 151.2519 -95.4765 20.1719 -20.8861 -2.6393 -1116.9879 -1014.3486 -450.0904 1.8501 -4.2194 -13.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-20T00:00:00.000 0 Wavefunction CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.2573346 RMSD=4.773e-09 Dipole=-0.448454,1.9066975,-0.3933904 Quadrupole=0.508361,-5.0755883,4.5672274,0.942601,-6.3805963,-0.5398847 PG=C01 [X(C15H22Br1N1O1)] 0 2.737046801 0.5404190426 1.5266382787 0 0.0130822604 -1.8459895196 0.0858364822 0 -0.3965979477 0.2908680364 0.7446857078 0 2.0591955262 0.4419003728 -1.3914999649 0 -1.8276166033 0.1348766452 1.1093325394 0 1.8484301231 -0.3366177888 -0.0644130438 0 3.5607329714 0.4644432329 -1.7259349746 0 1.5181150292 1.8790449318 -1.3580757762 0 1.321336068 -0.355700465 -2.4912950127 0 0.3963156579 -0.684826296 0.2859197888 0 -2.6199891761 -0.3648896324 -0.1090076153 0 -2.328259694 1.5406793878 1.486648321 0 -1.9361035159 -0.7840688884 2.3354853395 0 -2.4170837172 0.2421484205 -1.3555669429 0 -3.5791635257 -1.3765394791 -0.0126910684 0 -3.1419755809 -0.1560561456 -2.4756261919 0 -4.3115794668 -1.7757760052 -1.1336234236 0 -4.0958658638 -1.1701369522 -2.3695042685 0 2.3717650012 -1.2871899307 -0.1291517038 0 0.0097926899 1.2037060613 0.892880021 0 3.9746934799 -0.5480896196 -1.7455399333 0 4.1265352411 1.0530164015 -1.0005728665 0 3.7090880169 0.9122798768 -2.71195597 0 0.4363417099 1.908461153 -1.2166543741 0 1.9894714725 2.4678854137 -0.5675203179 0 1.7378927037 2.364913993 -2.3122265084 0 0.2405635378 -0.3629940343 -2.3351175774 0 1.5178152594 0.1124412442 -3.4593451554 0 1.6717045091 -1.3904098905 -2.534893098 0 -3.3855609664 1.49177136 1.7517881039 0 -1.7713822088 1.9242066106 2.3466215757 0 -2.2121232724 2.2366183123 0.652573807 0 -1.3088196064 -0.3854650939 3.1354332897 0 -1.6096764881 -1.7990268845 2.1080573118 0 -2.964770426 -0.8184772342 2.6988240633 0 -1.6772807084 1.0273535467 -1.4542118235 0 -3.7637644822 -1.8706312529 0.9321837525 0 -2.9609547065 0.3242247588 -3.430996073 0 -5.0482409313 -2.5657005647 -1.0358837454 0 -4.6612938293 -1.4836227848 -3.2399167693 Gaussian 16 20-Sep-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:2.737,.5404,1.5266;.0131,-1.846,.0858;-.3966,.2909,.7447;2.0592,.4419,-1.3915;-1.8276,.1349,1.1093;1.8484,-.3366,-.0644;3.5607,.4644,-1.7259;1.5181,1.879,-1.3581;1.3213,-.3557,-2.4913;.3963,-.6848,.2859;-2.62,-.3649,-.109;-2.3283,1.5407,1.4866;-1.9361,-.7841,2.3355;-2.4171,.2421,-1.3556;-3.5792,-1.3765,-.0127;-3.142,-.1561,-2.4756;-4.3116,-1.7758,-1.1336;-4.0959,-1.1701,-2.3695;2.3718,-1.2872,-.1292;.0098,1.2037,.8929;3.9747,-.5481,-1.7455;4.1265,1.053,-1.0006;3.7091,.9123,-2.712;.4363,1.9085,-1.2167;1.9895,2.4679,-.5675;1.7379,2.3649,-2.3122;.2406,-.363,-2.3351;1.5178,.1124,-3.4593;1.6717,-1.3904,-2.5349;-3.3856,1.4918,1.7518;-1.7714,1.9242,2.3466;-2.2121,2.2366,.6526;-1.3088,-.3855,3.1354;-1.6097,-1.799,2.1081;-2.9648,-.8185,2.6988;-1.6773,1.0274,-1.4542;-3.7638,-1.8706,.9322;-2.961,.3242,-3.431;-5.0482,-2.5657,-1.0359;-4.6613,-1.4836,-3.2399; 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 CONF2 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 1812.6331129209 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 -0.0522968472 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.897543 0.000000 3.239360 2.273341 0.000000 2.997452 3.406397 3.258377 0.000000 4.601604 2.891288 1.484963 4.632034 0.000000 2.022443 2.381025 2.467495 1.552956 3.887583 0.000000 3.356108 4.605045 4.668465 1.538496 6.097677 2.516810 0.000000 3.405773 4.269179 3.257305 1.535991 4.508231 2.586858 2.511714 0.000000 4.353281 3.251784 3.720339 1.546012 4.808439 2.483535 2.504658 2.513363 0.000000 2.918841 1.239032 1.338341 2.616949 2.509143 1.533825 3.921979 3.245703 2.945659 0.000000 5.673866 3.027323 2.470279 4.918380 1.536871 4.468731 6.442327 4.870248 4.605369 3.058827 0.000000 5.163279 4.348986 2.417406 5.361046 1.539250 4.834747 6.794057 4.795993 5.721874 3.717248 2.502482 0.000000 4.924108 3.160367 2.460937 5.599628 1.536125 4.503601 6.947599 5.715435 5.838854 3.106565 2.572733 2.505746 0.000000 5.912794 3.513356 2.914755 4.480878 2.536673 4.494069 5.993403 4.262068 3.952605 3.386588 1.401277 3.126061 3.861131 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5.143674 4.266431 2.156143 5.421530 3.516128 2.697828 1.093057 2.758139 4.225057 5.594384 5.625336 6.709364 4.762894 6.896189 5.495007 7.424994 6.821481 4.301799 3.821968 3.716181 3.024421 2.481036 1.761438 1.765756 0.000000 4.686336 2.848165 3.212273 2.201293 4.048392 2.782450 3.475526 2.759255 1.092023 2.645311 3.624684 4.982843 5.170079 2.896344 4.583803 3.391775 4.915440 4.411041 3.203505 3.595521 3.784916 4.345903 3.714700 2.539448 3.767885 3.111913 0.000000 5.150701 4.320646 4.622844 2.162781 5.662617 3.440425 2.702245 2.745218 1.093106 3.990038 5.345468 6.426119 6.805391 4.463870 6.330536 4.770057 6.554097 5.860561 3.711925 4.733588 3.067520 3.706166 2.449492 3.070006 3.759419 2.537311 1.766720 0.000000 4.621590 3.134773 4.226134 2.194278 5.277512 2.691650 2.768271 3.478193 1.093290 3.175130 5.035399 6.384653 6.091347 4.557877 5.825231 4.969774 6.157252 5.774144 2.507654 4.608798 2.576109 3.788227 3.079718 3.761173 4.342577 3.762502 1.773036 1.771117 0.000000 6.200169 5.046466 3.374955 6.373999 2.163586 5.834060 7.835876 5.819559 6.600893 4.603144 2.737855 1.091136 2.760630 3.486425 3.373140 4.543754 4.456453 4.957352 6.663885 3.514133 8.400338 8.012464 8.402075 4.857182 5.934894 6.597603 5.769899 7.287082 7.229007 0.000000 4.786771 4.744454 2.669087 5.553747 2.176177 4.901781 6.866446 4.954555 6.178051 3.968937 3.462688 1.093965 2.713303 4.117335 4.441774 5.427715 5.679311 6.100822 5.797257 2.409371 7.474986 6.837259 7.526537 4.191805 4.788719 5.849282 5.585507 6.914518 6.831597 1.773810 0.000000 5.304278 4.684060 2.662811 5.063933 2.184901 4.860423 6.490283 4.252675 5.393456 3.933602 2.741205 1.092474 3.468851 2.837701 3.919985 4.046622 4.868010 4.928227 5.834411 2.462025 7.195988 6.656756 6.937916 3.258231 4.381268 4.940559 4.658321 5.944110 6.196725 1.772012 1.778103 0.000000 4.451350 3.630509 2.646743 5.702735 2.155224 4.495512 6.933094 5.771585 6.211173 3.334191 3.499426 2.732724 1.091919 4.668108 4.005918 5.907375 5.401331 6.219942 5.001732 3.048483 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3.662286 3.906345 2.487353 4.816291 4.547830 4.723603 0.000000 6.958957 3.870592 4.005627 6.682378 2.793226 5.902807 8.134275 6.870488 6.314544 4.373792 2.158601 3.742345 2.547591 3.392815 1.082124 3.865172 2.139313 3.391479 6.253923 4.867528 8.294761 8.633660 8.767433 6.044827 7.360133 7.663829 5.383574 7.149349 6.464948 3.481457 4.513426 4.399463 3.617566 2.455178 2.206000 4.294952 0.000000 7.555931 5.091447 4.900342 5.419899 4.683470 5.907688 6.742352 5.174604 4.436592 5.109297 3.409801 5.105222 5.960784 2.147077 3.867763 1.084514 3.392950 2.155900 6.475858 5.319279 7.190613 7.527988 6.734411 4.353704 6.107495 5.243589 3.452961 4.483864 5.020409 5.329607 6.111947 4.570945 6.808172 6.084017 6.235421 2.459651 4.949670 0.000000 8.764999 5.233854 5.741794 7.725787 4.718844 7.312772 9.152725 7.935780 6.897379 5.909996 3.405741 5.533879 4.921965 3.861244 2.149236 3.393095 1.084529 2.152478 7.583748 6.596382 9.272956 9.862701 9.570600 7.080356 8.665203 8.484788 5.874638 7.493911 6.984698 5.196027 6.506797 5.827239 6.011371 4.721851 4.619706 4.944533 2.450774 4.294764 0.000000 9.030628 5.748194 6.100287 7.231131 5.437392 7.333209 8.584220 7.282441 6.133882 6.216833 3.901420 6.076995 6.245090 3.400815 3.405504 2.157522 2.155023 1.084251 7.692812 6.791229 8.814117 9.416748 8.722522 6.448698 8.184669 7.524721 5.109078 6.385684 6.372803 5.949587 7.153622 5.915244 7.286297 6.165442 6.212025 4.289298 4.285062 2.489172 2.485635 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:3.0763,-1.0808,-.0961;-.2779,-.0805,-1.8107;-.128,-.8539,.3218;1.9162,1.675,.1148;-1.4796,-1.4596,.4284;1.7753,.3513,-.685;3.3137,2.2667,-.1381;1.6925,1.5116,1.6256;.8586,2.6481,-.4553;.3618,-.2392,-.7615;-2.5488,-.3868,.1676;-1.6134,-1.9536,1.88;-1.5673,-2.6625,-.5229;-2.437,.8605,.7962;-3.6643,-.6245,-.6399;-3.4041,1.8458,.6157;-4.6389,.3604,-.8199;-4.5133,1.5995,-.1958;2.0757,.5304,-1.7142;.4747,-.9512,1.1265;3.5035,2.3837,-1.2092;4.1003,1.6372,.2836;3.3838,3.252,.3299;.6785,1.1822,1.8584;2.3989,.8015,2.0622;1.8446,2.4771,2.1149;-.1595,2.3052,-.2595;.9823,3.6236,.0221;.9786,2.7781,-1.5342;-2.5992,-2.3986,2.024;-.8547,-2.712,2.0947;-1.4984,-1.1296,2.5881;-.7476,-3.3499,-.3037;-1.497,-2.3563,-1.5668;-2.5062,-3.1995,-.3762;-1.5798,1.0677,1.4253;-3.7856,-1.5745,-1.1436;-3.2907,2.8059,1.1072;-5.4943,.1547,-1.4542;-5.2676,2.3649,-.3396; 0.5700409 0.2081253 0.1759035 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= 1.24D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.97D-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 -3289.25733456871 -3289.25733457 1 3.282809475069e+03 -1.143955240854e+04 3.054894424676e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414907523 LenY= 1414577473 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 4.8181 257.33 0.0051 0.000 78 82 -0.17854 79 82 -0.35945 81 82 0.55235 -3289.08027332 2 Singlet-A 5.1131 242.48 0.0298 0.000 79 82 0.52387 80 82 0.21366 81 82 0.39965 3 Singlet-A 5.2545 235.96 0.0007 0.000 79 82 0.13859 80 82 -0.27365 80 83 0.37828 80 84 0.15420 81 83 -0.20460 81 84 0.43178 4 Singlet-A 5.3528 231.62 0.0016 0.000 79 82 -0.18700 80 82 0.60389 80 83 0.19106 81 84 0.20420 5 Singlet-A 5.4104 229.16 0.0026 0.000 77 82 0.52381 78 82 0.45619 6 Singlet-A 5.6607 219.02 0.0070 0.000 76 82 -0.32101 77 82 -0.37587 78 82 0.39317 79 82 -0.13745 79 86 0.14018 81 82 0.13719 7 Singlet-A 5.7611 215.21 0.0690 0.000 80 83 0.15156 80 84 -0.26847 81 83 0.57530 81 84 0.22805 8 Singlet-A 5.8228 212.93 0.0112 0.000 76 82 0.56429 77 82 -0.24856 78 82 0.26882 79 82 -0.10014 9 Singlet-A 6.0639 204.46 0.0151 0.000 78 83 -0.16371 79 83 0.64484 80 83 0.12305 10 Singlet-A 6.1428 201.84 0.0078 0.000 81 85 0.58830 81 86 0.29584 81 87 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0.68467 0.68630 0.69000 0.69156 0.69840 0.70053 0.70402 0.70902 0.71219 0.71483 0.72200 0.72789 0.73363 0.73646 0.73955 0.74524 0.75360 0.76468 0.76925 0.77367 0.78020 0.78342 0.79004 0.79809 0.80460 0.81134 0.81597 0.82463 0.83328 0.83835 0.84863 0.85525 0.85791 0.86677 0.87533 0.88660 0.89252 0.90189 0.91643 0.93295 0.93940 0.95208 0.96165 0.96394 0.96742 0.98534 1.00411 1.01943 1.02866 1.03704 1.04173 1.05155 1.05351 1.08056 1.09016 1.09719 1.10478 1.11440 1.11987 1.12736 1.14779 1.16878 1.18807 1.19493 1.20665 1.21900 1.23741 1.24738 1.26225 1.26441 1.28456 1.30800 1.32367 1.33670 1.33815 1.34560 1.39663 1.42516 1.44960 1.45199 1.46553 1.47063 1.47259 1.48677 1.49403 1.49910 1.50812 1.51235 1.51853 1.52044 1.53154 1.53368 1.54760 1.55012 1.55571 1.56120 1.56711 1.57609 1.58397 1.58585 1.58741 1.59803 1.60961 1.61365 1.63435 1.64194 1.64455 1.64598 1.65810 1.66415 1.67034 1.67374 1.68606 1.69412 1.70350 1.71822 1.72405 1.72722 1.74351 1.74656 1.75498 1.76635 1.77133 1.77821 1.78582 1.79316 1.80346 1.80991 1.81725 1.83379 1.83622 1.85117 1.86261 1.87153 1.87747 1.89217 1.91821 1.93263 1.94332 1.94842 1.95666 1.96291 1.96481 1.97911 1.98185 1.99219 1.99334 2.01251 2.01434 2.04032 2.04126 2.05251 2.06367 2.08758 2.09176 2.09667 2.10905 2.11449 2.14050 2.14140 2.14940 2.16072 2.17320 2.17936 2.21451 2.22113 2.24038 2.25628 2.27019 2.28657 2.30032 2.31671 2.35020 2.35913 2.36986 2.38580 2.41284 2.42307 2.42879 2.44285 2.45080 2.45570 2.47280 2.47985 2.48277 2.49687 2.50774 2.51801 2.53571 2.54259 2.54687 2.54983 2.55768 2.55958 2.56362 2.57376 2.57927 2.58654 2.60576 2.61982 2.62257 2.64405 2.64688 2.66574 2.68412 2.68546 2.70103 2.71055 2.71724 2.72133 2.74299 2.74697 2.74901 2.75877 2.76205 2.77824 2.78066 2.78947 2.80639 2.81868 2.83264 2.84145 2.84263 2.85645 2.87866 2.88593 2.89073 2.91292 2.92361 2.94125 2.94690 2.96064 2.97470 2.98539 2.99815 3.00407 3.04034 3.04795 3.07388 3.09211 3.11402 3.13950 3.15185 3.17155 3.20146 3.21349 3.21951 3.23971 3.26124 3.30500 3.32129 3.34990 3.38820 3.40154 3.41572 3.49402 3.53507 3.56854 3.58526 3.64648 3.66449 3.68821 3.78616 3.79739 3.80602 3.80882 3.81842 3.83383 3.84605 3.85089 3.85949 3.86381 3.88969 3.92788 4.00596 4.03787 4.05420 4.10514 4.17111 4.18443 4.21547 4.23322 4.23979 4.28092 4.28944 4.30601 4.37014 4.40389 4.42086 4.57274 4.84352 4.85508 4.98608 5.15695 5.29115 5.79631 6.85653 7.62894 7.66771 7.76337 23.62549 23.76244 23.78016 23.80846 23.91438 23.96958 23.98386 23.98601 23.99096 24.00303 24.00737 24.01336 24.09050 24.10526 24.20013 35.63748 48.10582 50.02720 289.82562 289.86192 289.973521020 .93855 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 -0.118467 -0.419938 0.006970 0.632936 0.263932 0.136165 -0.591745 -0.671658 -0.690252 -0.424807 0.795780 -0.664500 -0.569125 -0.232951 -0.467499 -0.471580 -0.321261 -0.137432 0.249856 0.347938 0.160669 0.157534 0.163359 0.166178 0.169417 0.165452 0.171892 0.168761 0.172182 0.172467 0.174440 0.177627 0.171718 0.174308 0.162423 0.175343 0.159003 0.160854 0.162296 0.161713 -0.00000 -0.2788 0.6640 5.0267 5.0780 -124.1531 -113.4871 -129.4621 7.2051 0.2598 -0.1437 -1.7856 8.8803 -7.0947 7.2051 0.2598 -0.1437 57.6749 -29.2480 13.6819 19.6997 2.1194 -24.1624 43.3819 -14.0616 8.9109 -7.5893 -5204.7397 -1897.1669 -820.6935 -135.2818 151.2519 -95.4765 20.1719 -20.8861 -2.6393 -1116.9879 -1014.3486 -450.0904 1.8501 -4.2194 -13.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-20T00:00:00.000 0 Electronic spectrum CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.2573346 RMSD=5.386e-09 PG=C01 [X(C15H22Br1N1O1)] 0 2.737046801 0.5404190426 1.5266382787 0 0.0130822604 -1.8459895196 0.0858364822 0 -0.3965979477 0.2908680364 0.7446857078 0 2.0591955262 0.4419003728 -1.3914999649 0 -1.8276166033 0.1348766452 1.1093325394 0 1.8484301231 -0.3366177888 -0.0644130438 0 3.5607329714 0.4644432329 -1.7259349746 0 1.5181150292 1.8790449318 -1.3580757762 0 1.321336068 -0.355700465 -2.4912950127 0 0.3963156579 -0.684826296 0.2859197888 0 -2.6199891761 -0.3648896324 -0.1090076153 0 -2.328259694 1.5406793878 1.486648321 0 -1.9361035159 -0.7840688884 2.3354853395 0 -2.4170837172 0.2421484205 -1.3555669429 0 -3.5791635257 -1.3765394791 -0.0126910684 0 -3.1419755809 -0.1560561456 -2.4756261919 0 -4.3115794668 -1.7757760052 -1.1336234236 0 -4.0958658638 -1.1701369522 -2.3695042685 0 2.3717650012 -1.2871899307 -0.1291517038 0 0.0097926899 1.2037060613 0.892880021 0 3.9746934799 -0.5480896196 -1.7455399333 0 4.1265352411 1.0530164015 -1.0005728665 0 3.7090880169 0.9122798768 -2.71195597 0 0.4363417099 1.908461153 -1.2166543741 0 1.9894714725 2.4678854137 -0.5675203179 0 1.7378927037 2.364913993 -2.3122265084 0 0.2405635378 -0.3629940343 -2.3351175774 0 1.5178152594 0.1124412442 -3.4593451554 0 1.6717045091 -1.3904098905 -2.534893098 0 -3.3855609664 1.49177136 1.7517881039 0 -1.7713822088 1.9242066106 2.3466215757 0 -2.2121232724 2.2366183123 0.652573807 0 -1.3088196064 -0.3854650939 3.1354332897 0 -1.6096764881 -1.7990268845 2.1080573118 0 -2.964770426 -0.8184772342 2.6988240633 0 -1.6772807084 1.0273535467 -1.4542118235 0 -3.7637644822 -1.8706312529 0.9321837525 0 -2.9609547065 0.3242247588 -3.430996073 0 -5.0482409313 -2.5657005647 -1.0358837454 0 -4.6612938293 -1.4836227848 -3.2399167693 Gaussian 16 20-Sep-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:2.737,.5404,1.5266;.0131,-1.846,.0858;-.3966,.2909,.7447;2.0592,.4419,-1.3915;-1.8276,.1349,1.1093;1.8484,-.3366,-.0644;3.5607,.4644,-1.7259;1.5181,1.879,-1.3581;1.3213,-.3557,-2.4913;.3963,-.6848,.2859;-2.62,-.3649,-.109;-2.3283,1.5407,1.4866;-1.9361,-.7841,2.3355;-2.4171,.2421,-1.3556;-3.5792,-1.3765,-.0127;-3.142,-.1561,-2.4756;-4.3116,-1.7758,-1.1336;-4.0959,-1.1701,-2.3695;2.3718,-1.2872,-.1292;.0098,1.2037,.8929;3.9747,-.5481,-1.7455;4.1265,1.053,-1.0006;3.7091,.9123,-2.712;.4363,1.9085,-1.2167;1.9895,2.4679,-.5675;1.7379,2.3649,-2.3122;.2406,-.363,-2.3351;1.5178,.1124,-3.4593;1.6717,-1.3904,-2.5349;-3.3856,1.4918,1.7518;-1.7714,1.9242,2.3466;-2.2121,2.2366,.6526;-1.3088,-.3855,3.1354;-1.6097,-1.799,2.1081;-2.9648,-.8185,2.6988;-1.6773,1.0274,-1.4542;-3.7638,-1.8706,.9322;-2.961,.3242,-3.431;-5.0482,-2.5657,-1.0359;-4.6613,-1.4836,-3.2399; 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 CONF2 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 1812.6331129209 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 -0.0522968472 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.897543 0.000000 3.239360 2.273341 0.000000 2.997452 3.406397 3.258377 0.000000 4.601604 2.891288 1.484963 4.632034 0.000000 2.022443 2.381025 2.467495 1.552956 3.887583 0.000000 3.356108 4.605045 4.668465 1.538496 6.097677 2.516810 0.000000 3.405773 4.269179 3.257305 1.535991 4.508231 2.586858 2.511714 0.000000 4.353281 3.251784 3.720339 1.546012 4.808439 2.483535 2.504658 2.513363 0.000000 2.918841 1.239032 1.338341 2.616949 2.509143 1.533825 3.921979 3.245703 2.945659 0.000000 5.673866 3.027323 2.470279 4.918380 1.536871 4.468731 6.442327 4.870248 4.605369 3.058827 0.000000 5.163279 4.348986 2.417406 5.361046 1.539250 4.834747 6.794057 4.795993 5.721874 3.717248 2.502482 0.000000 4.924108 3.160367 2.460937 5.599628 1.536125 4.503601 6.947599 5.715435 5.838854 3.106565 2.572733 2.505746 0.000000 5.912794 3.513356 2.914755 4.480878 2.536673 4.494069 5.993403 4.262068 3.952605 3.386588 1.401277 3.126061 3.861131 0.000000 6.777815 3.624130 3.671865 6.082675 2.571232 5.526562 7.569844 6.196058 5.585740 4.046242 1.397400 3.510405 2.926534 2.402893 0.000000 7.146055 4.401290 4.255261 5.346500 3.829375 5.545331 6.772987 5.206438 4.467802 4.519429 2.432481 4.386418 4.999532 1.392325 2.783301 0.000000 7.881934 4.493853 4.808965 6.750656 3.853767 6.415614 8.206261 6.884289 5.965704 5.036820 2.429386 4.668860 4.319848 2.776759 1.397252 2.406748 0.000000 8.049511 4.834142 5.051465 6.437386 4.353197 6.429841 7.855542 6.468174 5.479436 5.240849 2.817176 5.034170 5.191392 2.416801 2.421601 1.396255 1.393102 0.000000 2.493035 2.433487 3.304193 2.163556 4.603360 1.087041 2.651713 3.502002 2.747871 2.106544 5.076283 5.718207 4.988517 5.174557 5.952739 6.098093 6.776044 6.845665 0.000000 2.877414 3.154675 1.010143 3.162087 2.136661 2.582556 4.473687 2.792476 3.950258 2.020979 3.221804 2.435693 3.133508 3.445263 4.512021 4.809307 5.626570 5.756276 3.581623 0.000000 3.663846 4.553334 5.100320 2.185076 6.502580 2.718806 1.094061 3.475038 2.762873 4.117076 6.797179 7.384932 7.186653 6.452238 7.794219 7.164754 8.399046 8.118510 2.393399 5.074494 0.000000 2.929203 5.148302 4.907701 2.190931 6.383307 2.827939 1.092108 2.759345 3.475036 4.311577 6.951326 6.934584 7.159592 6.603217 8.139806 7.514578 8.900649 8.626950 3.052075 4.533811 1.772448 0.000000 4.364496 5.394085 5.402886 2.164949 6.772127 3.468613 1.093071 2.750998 2.712531 4.744731 6.961589 7.380564 7.760313 6.310218 8.102057 6.937886 8.605108 8.085236 3.646502 5.173447 1.771210 1.767173 0.000000 3.832811 3.996440 2.675304 2.194317 3.698827 2.891718 3.479422 1.091375 2.744877 2.997411 3.966883 3.884087 5.049348 3.307254 5.325884 4.318749 6.010262 5.598905 3.891107 2.264676 4.339850 3.794207 3.733520 0.000000 2.942702 4.789834 3.486347 2.188246 4.777544 2.852761 2.797243 1.092652 3.481372 3.634019 5.429731 4.870536 5.866241 4.999265 6.789487 6.071053 7.617899 7.315305 3.799856 2.765872 3.798018 2.599313 3.158416 1.773850 0.000000 4.366231 5.143674 4.266431 2.156143 5.421530 3.516128 2.697828 1.093057 2.758139 4.225057 5.594384 5.625336 6.709364 4.762894 6.896189 5.495007 7.424994 6.821481 4.301799 3.821968 3.716181 3.024421 2.481036 1.761438 1.765756 0.000000 4.686336 2.848165 3.212273 2.201293 4.048392 2.782450 3.475526 2.759255 1.092023 2.645311 3.624684 4.982843 5.170079 2.896344 4.583803 3.391775 4.915440 4.411041 3.203505 3.595521 3.784916 4.345903 3.714700 2.539448 3.767885 3.111913 0.000000 5.150701 4.320646 4.622844 2.162781 5.662617 3.440425 2.702245 2.745218 1.093106 3.990038 5.345468 6.426119 6.805391 4.463870 6.330536 4.770057 6.554097 5.860561 3.711925 4.733588 3.067520 3.706166 2.449492 3.070006 3.759419 2.537311 1.766720 0.000000 4.621590 3.134773 4.226134 2.194278 5.277512 2.691650 2.768271 3.478193 1.093290 3.175130 5.035399 6.384653 6.091347 4.557877 5.825231 4.969774 6.157252 5.774144 2.507654 4.608798 2.576109 3.788227 3.079718 3.761173 4.342577 3.762502 1.773036 1.771117 0.000000 6.200169 5.046466 3.374955 6.373999 2.163586 5.834060 7.835876 5.819559 6.600893 4.603144 2.737855 1.091136 2.760630 3.486425 3.373140 4.543754 4.456453 4.957352 6.663885 3.514133 8.400338 8.012464 8.402075 4.857182 5.934894 6.597603 5.769899 7.287082 7.229007 0.000000 4.786771 4.744454 2.669087 5.553747 2.176177 4.901781 6.866446 4.954555 6.178051 3.968937 3.462688 1.093965 2.713303 4.117335 4.441774 5.427715 5.679311 6.100822 5.797257 2.409371 7.474986 6.837259 7.526537 4.191805 4.788719 5.849282 5.585507 6.914518 6.831597 1.773810 0.000000 5.304278 4.684060 2.662811 5.063933 2.184901 4.860423 6.490283 4.252675 5.393456 3.933602 2.741205 1.092474 3.468851 2.837701 3.919985 4.046622 4.868010 4.928227 5.834411 2.462025 7.195988 6.656756 6.937916 3.258231 4.381268 4.940559 4.658321 5.944110 6.196725 1.772012 1.778103 0.000000 4.451350 3.630509 2.646743 5.702735 2.155224 4.495512 6.933094 5.771585 6.211173 3.334191 3.499426 2.732724 1.091919 4.668108 4.005918 5.907375 5.401331 6.219942 5.001732 3.048483 7.194849 6.979890 7.813802 5.219995 5.721206 6.820853 5.685773 7.192279 6.484292 3.122714 2.484104 3.722347 0.000000 4.970418 2.593247 2.774527 5.543399 2.187449 4.337830 6.823190 5.943515 5.641637 2.930125 2.827164 3.472197 1.090146 4.100609 2.924884 5.104650 4.220108 5.159961 4.595537 3.621566 6.899293 7.120524 7.672872 5.383806 6.190244 6.934229 5.022687 6.665650 5.700124 3.756334 3.734371 4.332183 1.773182 0.000000 5.977570 4.092810 3.412450 6.599965 2.174508 5.570868 7.987902 6.620523 6.747015 4.139670 2.865054 2.727661 1.091492 4.226461 2.835706 5.219688 4.173484 5.204901 6.057702 4.024759 8.245098 8.214295 8.764271 5.859584 6.783340 7.573615 5.985165 7.673541 7.015398 2.532033 3.011733 3.753295 1.766437 1.773912 0.000000 5.348725 3.672217 2.649096 3.782584 2.718616 4.027728 5.275177 3.308349 3.461226 3.203033 2.153280 3.055476 4.208330 1.083322 3.387306 2.142213 3.860031 3.393564 4.848471 2.895886 5.874666 5.821574 5.532462 2.302213 4.038122 3.766785 2.527289 3.881528 4.269561 3.662286 3.906345 2.487353 4.816291 4.547830 4.723603 0.000000 6.958957 3.870592 4.005627 6.682378 2.793226 5.902807 8.134275 6.870488 6.314544 4.373792 2.158601 3.742345 2.547591 3.392815 1.082124 3.865172 2.139313 3.391479 6.253923 4.867528 8.294761 8.633660 8.767433 6.044827 7.360133 7.663829 5.383574 7.149349 6.464948 3.481457 4.513426 4.399463 3.617566 2.455178 2.206000 4.294952 0.000000 7.555931 5.091447 4.900342 5.419899 4.683470 5.907688 6.742352 5.174604 4.436592 5.109297 3.409801 5.105222 5.960784 2.147077 3.867763 1.084514 3.392950 2.155900 6.475858 5.319279 7.190613 7.527988 6.734411 4.353704 6.107495 5.243589 3.452961 4.483864 5.020409 5.329607 6.111947 4.570945 6.808172 6.084017 6.235421 2.459651 4.949670 0.000000 8.764999 5.233854 5.741794 7.725787 4.718844 7.312772 9.152725 7.935780 6.897379 5.909996 3.405741 5.533879 4.921965 3.861244 2.149236 3.393095 1.084529 2.152478 7.583748 6.596382 9.272956 9.862701 9.570600 7.080356 8.665203 8.484788 5.874638 7.493911 6.984698 5.196027 6.506797 5.827239 6.011371 4.721851 4.619706 4.944533 2.450774 4.294764 0.000000 9.030628 5.748194 6.100287 7.231131 5.437392 7.333209 8.584220 7.282441 6.133882 6.216833 3.901420 6.076995 6.245090 3.400815 3.405504 2.157522 2.155023 1.084251 7.692812 6.791229 8.814117 9.416748 8.722522 6.448698 8.184669 7.524721 5.109078 6.385684 6.372803 5.949587 7.153622 5.915244 7.286297 6.165442 6.212025 4.289298 4.285062 2.489172 2.485635 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:3.0763,-1.0808,-.0961;-.2779,-.0805,-1.8107;-.128,-.8539,.3218;1.9162,1.675,.1148;-1.4796,-1.4596,.4284;1.7753,.3513,-.685;3.3137,2.2667,-.1381;1.6925,1.5116,1.6256;.8586,2.6481,-.4553;.3618,-.2392,-.7615;-2.5488,-.3868,.1676;-1.6134,-1.9536,1.88;-1.5673,-2.6625,-.5229;-2.437,.8605,.7962;-3.6643,-.6245,-.6399;-3.4041,1.8458,.6157;-4.6389,.3604,-.8199;-4.5133,1.5995,-.1958;2.0757,.5304,-1.7142;.4747,-.9512,1.1265;3.5035,2.3837,-1.2092;4.1003,1.6372,.2836;3.3838,3.252,.3299;.6785,1.1822,1.8584;2.3989,.8015,2.0622;1.8446,2.4771,2.1149;-.1595,2.3052,-.2595;.9823,3.6236,.0221;.9786,2.7781,-1.5342;-2.5992,-2.3986,2.024;-.8547,-2.712,2.0947;-1.4984,-1.1296,2.5881;-.7476,-3.3499,-.3037;-1.497,-2.3563,-1.5668;-2.5062,-3.1995,-.3762;-1.5798,1.0677,1.4253;-3.7856,-1.5745,-1.1436;-3.2907,2.8059,1.1072;-5.4943,.1547,-1.4542;-5.2676,2.3649,-.3396; 0.5700409 0.2081253 0.1759035 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= 1.16D-06 NBF= 926 NBsUse= 924 1.00D-06 EigRej= 7.97D-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= 1025 1023 1023 1023 1025 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -3289.26329520758 -3289.30509107126 -0.041795863678 -3289.30505781313 0.000033258123 -3289.30524040712 -0.000182593982 -3289.30525933686 -0.000018929742 -3289.30526208163 -0.000002744770 -3289.30526229105 -0.000000209423 -3289.30526230876 -0.000000017707 -3289.30526230882 -0.000000000066 -3289.30526230931 -0.000000000481 -3289.30526230901 0.000000000300 -3289.30526230914 -0.000000000131 -3289.30526231 12 3.282674308529e+03 -1.143966499784e+04 3.055094252781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413412967 LenY= 1412338635 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. PT16358.200S 2024-09-20T16:42:29.000 -482.81966 -62.47277 -56.29281 -56.28923 -56.28921 -19.10614 -14.34543 -10.28827 -10.23728 -10.23156 -10.19845 -10.18397 -10.17259 -10.17248 -10.17119 -10.17107 -10.17037 -10.15989 -10.15431 -10.15403 -10.15251 -10.15226 -8.68361 -6.51347 -6.50273 -6.50268 -2.62458 -2.62158 -2.62155 -2.61293 -2.61293 -1.05162 -0.94063 -0.86021 -0.84464 -0.79990 -0.77852 -0.74689 -0.73612 -0.69997 -0.69267 -0.68566 -0.67962 -0.62936 -0.60737 -0.60110 -0.56781 -0.55389 -0.52387 -0.49688 -0.47962 -0.47274 -0.45912 -0.45199 -0.44464 -0.44349 -0.43973 -0.42262 -0.42014 -0.41767 -0.40081 -0.39861 -0.38663 -0.37854 -0.37549 -0.37392 -0.36944 -0.36640 -0.36432 -0.35464 -0.34700 -0.33713 -0.33447 -0.33012 -0.32624 -0.29852 -0.28638 -0.27802 -0.26728 -0.25796 -0.24819 -0.04174 -0.01807 -0.01524 -0.00034 0.00793 0.01351 0.02171 0.02316 0.03265 0.03594 0.03739 0.04042 0.04265 0.04915 0.05345 0.05416 0.05674 0.06191 0.06876 0.07110 0.07150 0.07916 0.08230 0.08445 0.08912 0.09189 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0.55476 0.55657 0.56403 0.57250 0.57306 0.57561 0.57857 0.58453 0.58579 0.58946 0.59175 0.59715 0.60044 0.60311 0.60535 0.60830 0.61067 0.61534 0.61855 0.62714 0.62812 0.63353 0.63628 0.63998 0.64312 0.64947 0.65296 0.66028 0.66169 0.66808 0.67431 0.67816 0.68385 0.68507 0.69206 0.70097 0.70958 0.71201 0.72085 0.72475 0.72757 0.72875 0.73444 0.73737 0.74735 0.74994 0.75227 0.76058 0.76510 0.76647 0.77600 0.78151 0.78770 0.78882 0.79682 0.80052 0.80221 0.81066 0.81640 0.82042 0.82546 0.82866 0.83415 0.84455 0.85078 0.86012 0.86424 0.87447 0.87902 0.88655 0.88927 0.89942 0.90214 0.90583 0.90967 0.91465 0.91853 0.92167 0.92440 0.94753 0.94971 0.95773 0.96605 0.97157 0.97989 0.98411 0.99084 0.99995 1.00961 1.01110 1.01389 1.02460 1.02508 1.03055 1.03257 1.04206 1.04641 1.05205 1.06339 1.06636 1.06933 1.07171 1.08017 1.08574 1.08779 1.09340 1.09464 1.10730 1.11238 1.11912 1.12677 1.13161 1.13632 1.14694 1.15037 1.15211 1.16180 1.16543 1.17059 1.17748 1.18185 1.18491 1.18668 1.19939 1.20006 1.20785 1.21338 1.21681 1.22168 1.22505 1.23362 1.23754 1.23833 1.24281 1.25174 1.25441 1.26405 1.26570 1.27258 1.27746 1.27843 1.28591 1.29136 1.30149 1.30242 1.30958 1.31399 1.32213 1.32677 1.33594 1.34414 1.34976 1.35336 1.35854 1.36189 1.36721 1.37661 1.38170 1.38437 1.38751 1.39740 1.39905 1.40701 1.40884 1.41318 1.41820 1.42387 1.42874 1.43514 1.43957 1.44537 1.44823 1.45525 1.46001 1.46444 1.47452 1.47905 1.48316 1.49269 1.49431 1.49555 1.50752 1.51389 1.51681 1.52219 1.52770 1.53187 1.53940 1.54689 1.55580 1.55640 1.56182 1.56713 1.57372 1.58093 1.58704 1.58982 1.59654 1.60227 1.60341 1.60814 1.62298 1.62603 1.63345 1.63744 1.64576 1.66109 1.66704 1.67956 1.68259 1.68755 1.70029 1.70700 1.71218 1.72089 1.72961 1.74566 1.75583 1.76259 1.76612 1.78079 1.80231 1.80505 1.80927 1.81841 1.82510 1.82759 1.83579 1.84363 1.85483 1.86312 1.87431 1.88163 1.88953 1.90116 1.90734 1.91910 1.92508 1.93287 1.93636 1.95249 1.96229 1.96858 1.98026 1.98697 1.99067 2.00339 2.01560 2.01876 2.03425 2.04245 2.05498 2.05942 2.07292 2.07905 2.10389 2.10878 2.11023 2.12176 2.13253 2.13852 2.15394 2.15690 2.16132 2.16703 2.17210 2.17690 2.19303 2.19509 2.21078 2.22288 2.23235 2.23973 2.26124 2.27842 2.29032 2.30342 2.31911 2.33896 2.35262 2.37093 2.39209 2.39961 2.40539 2.40803 2.42263 2.43860 2.45767 2.46455 2.47238 2.48442 2.49066 2.50667 2.52040 2.52636 2.54738 2.56400 2.58004 2.58314 2.61204 2.64747 2.66574 2.68885 2.68953 2.73595 2.77633 2.78681 2.78904 2.79419 2.79884 2.80920 2.81900 2.82307 2.83250 2.83679 2.84462 2.85590 2.86753 2.87322 2.88203 2.88910 2.89290 2.89996 2.90434 2.91376 2.92335 2.92871 2.94385 2.94802 2.96000 2.96328 2.97358 2.97750 2.98752 2.99758 3.00593 3.00700 3.01539 3.02313 3.03455 3.04759 3.05040 3.06405 3.06537 3.07558 3.09535 3.09851 3.10015 3.12441 3.12922 3.13217 3.14388 3.14925 3.15952 3.17025 3.17326 3.18687 3.20002 3.21382 3.22333 3.23040 3.23438 3.24373 3.25083 3.25262 3.26413 3.27072 3.27439 3.28039 3.28653 3.28841 3.29239 3.29685 3.30636 3.31051 3.31666 3.32587 3.33085 3.34160 3.34942 3.35572 3.36101 3.36797 3.38188 3.38667 3.40440 3.41063 3.41844 3.43233 3.43906 3.44410 3.45980 3.46678 3.47102 3.48589 3.48753 3.50113 3.50659 3.51611 3.52725 3.53892 3.56140 3.56570 3.56861 3.57952 3.59198 3.60642 3.61263 3.61779 3.63249 3.65259 3.65852 3.66919 3.68538 3.69845 3.70428 3.71126 3.72194 3.73016 3.74929 3.76075 3.76895 3.77417 3.78468 3.79087 3.80563 3.81499 3.82148 3.83482 3.83923 3.85704 3.87867 3.88336 3.89682 3.89934 3.90533 3.91733 3.93084 3.94099 3.94840 3.96000 3.97641 3.98411 3.99228 4.00721 4.01848 4.03079 4.03998 4.07581 4.07946 4.09202 4.11174 4.12201 4.13632 4.16004 4.18071 4.19523 4.20858 4.21593 4.23481 4.24748 4.25266 4.26173 4.28170 4.29802 4.30766 4.31456 4.32799 4.33500 4.35321 4.36018 4.36759 4.36872 4.37562 4.38604 4.39082 4.39948 4.40649 4.41056 4.41759 4.42415 4.42959 4.43810 4.44443 4.46031 4.47758 4.48433 4.48976 4.49984 4.51278 4.52043 4.52835 4.53984 4.54202 4.55550 4.56231 4.56738 4.57283 4.58532 4.59923 4.60160 4.62176 4.62879 4.63034 4.63884 4.64520 4.64978 4.66413 4.66762 4.66869 4.68213 4.70077 4.72288 4.72932 4.74564 4.75354 4.76831 4.77529 4.78257 4.79296 4.80259 4.81826 4.83304 4.85335 4.88805 4.89239 4.91704 4.92058 4.95365 4.99074 5.01276 5.02585 5.03187 5.05347 5.07933 5.16771 5.17453 5.20624 5.22696 5.32124 5.36846 5.38261 5.44173 5.46117 5.49093 5.50956 5.54689 5.56977 5.60365 5.61647 5.63813 5.70398 5.74040 5.78628 5.81612 5.82708 5.83923 5.84440 5.84952 5.87249 5.88492 5.90783 5.91468 5.92167 5.94362 5.96925 5.97180 5.97937 6.01487 6.10215 6.24595 6.29719 6.35276 6.64757 6.72187 7.02490 7.07154 7.10634 7.11493 7.15801 7.17685 7.20891 7.23279 7.24045 7.25152 7.26918 7.28378 7.29113 7.29859 7.31913 7.32467 7.32729 7.33465 7.34179 7.35423 7.35602 7.39357 7.42273 7.43076 7.44105 7.44851 7.46437 7.48631 7.49071 7.50105 7.54921 7.57030 7.60606 7.62241 7.62413 7.64889 7.65506 7.69528 7.70643 7.73492 7.74100 7.75201 7.77092 7.78882 7.79445 7.81225 7.82396 7.82589 7.88031 7.91455 7.95013 7.96347 7.99275 7.99405 8.00061 8.00538 8.01910 8.02552 8.07244 8.09544 8.10038 8.11883 8.16006 8.23645 8.25544 8.30556 8.32278 8.32859 8.38042 8.40375 8.44942 8.50428 8.51657 8.54232 8.68850 8.71911 8.73311 8.78747 8.80999 8.81876 8.90360 8.91477 9.01021 9.12423 9.39298 10.45210 10.69106 10.90632 11.22194 11.42504 14.46306 14.49316 14.68266 14.84613 15.12567 24.01815 24.27033 24.34286 24.40172 24.41575 24.43027 24.45106 24.50918 24.52250 24.96417 24.97330 25.19349 25.37328 25.40915 25.79592 36.22160 48.28595 50.45836 289.91590 290.00007 290.360471021 .16146 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 -0.104454 -0.846415 -0.390250 -0.130010 0.014751 0.059771 -0.249015 -0.600305 -0.575228 0.508661 1.516684 -0.568432 -0.248324 -0.485157 -0.695937 -0.463404 -0.218803 -0.430227 0.181882 0.277142 0.158490 0.162433 0.161876 0.198403 0.169923 0.157702 0.265376 0.166270 0.158437 0.167464 0.167731 0.184364 0.154227 0.181916 0.176176 0.198573 0.155397 0.153778 0.153146 0.155385 -0.00000 -0.2765 0.6561 4.9952 5.0456 -124.1189 -113.5780 -129.1687 7.2561 0.1602 -0.2002 -1.8303 8.7105 -6.8802 7.2561 0.1602 -0.2002 58.5926 -29.4865 13.4547 19.9610 2.2313 -23.5302 43.2742 -14.0610 8.6226 -7.2312 -5207.0289 -1899.0697 -819.4816 -131.4240 145.4743 -94.4167 19.1853 -20.6759 -2.7809 -1120.2077 -1012.8920 -450.1293 1.8895 -4.5183 -13.4640 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-20T00:00:00.000 0 Single Point CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3289.3052623 RMSD=1.935e-09 Dipole=-0.4456753,1.8948267,-0.3894514 Quadrupole=0.5234632,-4.9521555,4.4286923,0.8320967,-6.3982291,-0.5319754 PG=C01 [X(C15H22Br1N1O1)] 0 2.737046801 0.5404190426 1.5266382787 0 0.0130822604 -1.8459895196 0.0858364822 0 -0.3965979477 0.2908680364 0.7446857078 0 2.0591955262 0.4419003728 -1.3914999649 0 -1.8276166033 0.1348766452 1.1093325394 0 1.8484301231 -0.3366177888 -0.0644130438 0 3.5607329714 0.4644432329 -1.7259349746 0 1.5181150292 1.8790449318 -1.3580757762 0 1.321336068 -0.355700465 -2.4912950127 0 0.3963156579 -0.684826296 0.2859197888 0 -2.6199891761 -0.3648896324 -0.1090076153 0 -2.328259694 1.5406793878 1.486648321 0 -1.9361035159 -0.7840688884 2.3354853395 0 -2.4170837172 0.2421484205 -1.3555669429 0 -3.5791635257 -1.3765394791 -0.0126910684 0 -3.1419755809 -0.1560561456 -2.4756261919 0 -4.3115794668 -1.7757760052 -1.1336234236 0 -4.0958658638 -1.1701369522 -2.3695042685 0 2.3717650012 -1.2871899307 -0.1291517038 0 0.0097926899 1.2037060613 0.892880021 0 3.9746934799 -0.5480896196 -1.7455399333 0 4.1265352411 1.0530164015 -1.0005728665 0 3.7090880169 0.9122798768 -2.71195597 0 0.4363417099 1.908461153 -1.2166543741 0 1.9894714725 2.4678854137 -0.5675203179 0 1.7378927037 2.364913993 -2.3122265084 0 0.2405635378 -0.3629940343 -2.3351175774 0 1.5178152594 0.1124412442 -3.4593451554 0 1.6717045091 -1.3904098905 -2.534893098 0 -3.3855609664 1.49177136 1.7517881039 0 -1.7713822088 1.9242066106 2.3466215757 0 -2.2121232724 2.2366183123 0.652573807 0 -1.3088196064 -0.3854650939 3.1354332897 0 -1.6096764881 -1.7990268845 2.1080573118 0 -2.964770426 -0.8184772342 2.6988240633 0 -1.6772807084 1.0273535467 -1.4542118235 0 -3.7637644822 -1.8706312529 0.9321837525 0 -2.9609547065 0.3242247588 -3.430996073 0 -5.0482409313 -2.5657005647 -1.0358837454 0 -4.6612938293 -1.4836227848 -3.2399167693