Gaussian 16 GINC-GUADALIX ALCAMI Optimization Bromopropylate CONF11 gas EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 106 106 632 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H16Br2O3)] C1[X(C17H16Br2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 411.9880999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3097,-2.0194,-.1141;-5.1402,-1.6116,.7858;-.1638,2.5023,.7974;-.0757,1.3409,-2.5187;.4453,3.4949,-1.1148;.0644,1.1272,-1.1471;1.3592,.3649,-.8499;-1.1866,.3985,-.6706;.1372,2.5191,-.4823;-.1521,3.7463,1.5371;1.9921,-.3077,-1.8891;-1.1571,-.6556,.2292;1.9282,.2973,.4199;-2.4222,.8264,-1.1501;3.1614,-1.0212,-1.6768;-2.3279,-1.2605,.6639;3.0962,-.4138,.6469;-3.5992,.2357,-.7246;-1.4494,4.4938,1.2962;.043,3.3688,2.9902;3.7135,-1.0666,-.4077;-3.5454,-.8064,.1895;.6925,4.3489,1.1942;1.5695,-.282,-2.8828;-.2165,-1.0336,.6038;1.4627,.7902,1.2618;-2.4761,1.63,-1.8722;.3653,2.1747,-2.731;3.6335,-1.5349,-2.503;-2.2788,-2.0827,1.3645;3.5168,-.4503,1.6425;-4.5477,.5856,-1.1087;-2.3079,3.89,1.592;-1.4615,5.409,1.8885;-1.5646,4.7786,.2517;.9799,2.8328,3.1431;-.775,2.7452,3.352;.0743,4.2698,3.6023; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461658/Gau-56194.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461658/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Bromopropylate CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 9 10 6 28 9 7 8 9 11 13 12 14 19 20 23 15 24 16 25 17 26 18 27 21 29 22 30 21 31 22 32 33 34 35 36 37 38 1.882 1.8834 1.3146 1.4474 1.3953 0.9668 1.203 1.5316 1.5241 1.5442 1.3903 1.3931 1.3862 1.3928 1.5165 1.514 1.0927 1.3862 1.0802 1.3878 1.0806 1.3862 1.081 1.384 1.0818 1.3847 1.0814 1.3833 1.0813 1.3855 1.0814 1.3872 1.0814 1.0905 1.0902 1.0888 1.0902 1.0904 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 6 4 4 4 7 7 8 6 6 11 6 6 12 3 3 5 3 3 3 19 19 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 10 10 10 33 33 34 10 10 10 36 36 37 1 1 15 2 2 16 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 10 28 7 8 9 8 9 9 11 13 13 12 14 14 5 6 6 19 20 23 20 23 23 15 24 24 16 25 25 17 26 26 18 27 27 21 29 29 22 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 118.9882 107.5868 110.6028 107.3437 106.8533 113.2798 108.9809 109.5758 118.7251 123.1127 118.157 123.2985 118.2749 118.4204 125.5082 113.3727 121.119 109.6088 106.1005 108.6518 112.6817 109.8434 109.8228 121.2371 119.871 118.8916 121.1237 120.6284 118.2455 121.2218 120.7938 117.9803 121.1685 120.1473 118.6834 119.5743 119.7185 120.7072 119.4707 119.7417 120.787 119.5041 119.7268 120.7688 119.356 119.9053 120.7381 110.9426 109.6969 111.831 107.9791 108.7697 107.4845 111.5914 111.3652 109.6762 108.4799 107.6443 107.9428 119.8499 119.8482 120.3019 119.7535 119.7987 120.4476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 9 9 9 28 28 28 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 3 3 3 20 20 20 23 23 23 3 3 3 19 19 19 23 23 23 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 10 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 6 19 20 23 7 8 9 11 13 11 13 11 13 12 14 12 14 12 14 3 5 3 5 3 5 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 0.9003 -179.1525 81.0829 -156.9863 -38.9552 -88.715 147.2471 29.7714 -17.2033 163.64 103.3568 -75.7999 -134.3869 46.4564 138.0197 -42.899 15.629 -165.2896 -106.2954 72.7859 159.1236 -20.9265 -81.3375 98.6124 43.1272 -136.9229 -179.5722 0.1986 -0.3733 179.3975 179.4534 0.2043 0.2922 -178.957 178.0104 -2.5559 -1.0697 178.364 -177.9208 2.4132 1.2061 -178.4599 58.2026 177.4152 -63.4291 -59.6997 59.5129 178.6686 177.5104 -63.277 55.8787 60.0474 -61.3429 179.2376 179.9951 58.6048 -60.8147 -57.2034 -178.5937 61.9868 -0.0563 -179.9714 -179.8293 0.2556 0.1393 179.8547 -179.3076 0.4079 0.2173 -179.9795 179.487 -0.7099 -0.4075 179.8656 179.2633 -0.4636 -179.4213 0.5791 0.493 -179.5067 -179.4639 0.6889 0.8236 -179.0235 179.3425 -0.6578 -0.4585 179.5411 179.5973 -0.5556 -0.6781 179.1689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 658 A 632 A 1036 658 2573.3741524002 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 632 RedAO= T EigKep= 1.21D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 9.08D-07 NBFU= 628 Berny optimization. local minimum Step number 18 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00181 0.00353 0.00548 0.00558 0.01021 0.01126 0.01499 0.01733 0.02197 0.02238 0.02241 0.02247 0.02254 0.02264 0.02270 0.02274 0.02277 0.02281 0.02282 0.02283 0.02285 0.02291 0.02293 0.02333 0.02715 0.03828 0.05158 0.05603 0.05685 0.05738 0.05815 0.05843 0.07491 0.07809 0.08553 0.10688 0.14241 0.15668 0.15944 0.15965 0.15993 0.16000 0.16000 0.16000 0.16002 0.16002 0.16007 0.16010 0.16050 0.16076 0.16401 0.16878 0.18620 0.18966 0.19059 0.19127 0.19984 0.21994 0.22049 0.22981 0.23146 0.23787 0.24188 0.24352 0.24984 0.24992 0.25431 0.25631 0.26458 0.27458 0.29433 0.30252 0.30908 0.32425 0.32601 0.34536 0.34756 0.34775 0.34796 0.34810 0.34858 0.34965 0.35065 0.35819 0.35822 0.35826 0.35836 0.35853 0.36004 0.36289 0.39151 0.43298 0.43417 0.43907 0.44378 0.45315 0.46752 0.47221 0.47758 0.47822 0.48043 0.48112 0.48219 0.51676 0.54146 0.62223 1.02789 -4.33179497e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.62604 3.62815 2.50994 2.78138 2.68286 1.83140 2.28709 2.91186 2.89990 2.93472 2.64268 2.63924 2.63740 2.63978 2.87427 2.86844 2.06379 2.62855 2.04477 2.63153 2.04506 2.63656 2.04372 2.63216 2.04456 2.63132 2.04536 2.62876 2.04521 2.62524 2.04531 2.62865 2.04535 2.06525 2.06548 2.06116 2.06382 2.06490 2.06469 2.06249 1.86146 1.91329 1.88630 1.85871 1.95967 1.92837 1.91429 2.05190 2.16034 2.07052 2.12737 2.07985 2.07514 2.18701 1.97518 2.12099 1.89723 1.83939 1.87022 1.98762 1.92518 1.93817 2.11299 2.08036 2.08979 2.11025 2.09891 2.07401 2.11111 2.10305 2.06897 2.10971 2.08310 2.09025 2.08069 2.10136 2.10114 2.07978 2.10155 2.10185 2.08113 2.10004 2.10202 2.07954 2.10185 2.10179 1.92479 1.91572 1.93224 1.89520 1.90467 1.89048 1.93711 1.92891 1.91588 1.89597 1.89076 1.89422 2.08665 2.08662 2.10992 2.08513 2.08611 2.11194 0.02711 -3.11673 1.41285 -2.73324 -0.66766 -1.65645 2.48574 0.43002 -0.58126 2.59212 1.51556 -1.59425 -2.62446 0.54891 2.65129 -0.53451 0.53888 -2.64692 -1.61220 1.48519 2.84909 -0.29465 -1.35745 1.78199 0.81196 -2.33178 -3.11190 0.03979 -0.00040 -3.13190 3.11397 -0.01664 0.00447 -3.12614 3.09350 -0.05201 -0.00401 3.13367 -3.09535 0.06264 0.00338 -3.12182 1.03345 3.12077 -1.07627 -1.01119 1.07614 -3.12091 3.07922 -1.11664 0.96950 1.04547 -1.05927 3.13512 3.12333 1.01859 -1.07020 -0.97397 -3.07871 1.11569 -0.00216 3.14090 3.12929 -0.01084 -0.00014 3.13651 -3.13787 -0.00122 -0.00591 3.13559 3.12491 -0.01677 0.00138 -3.13626 3.12651 -0.01113 -3.13905 0.00070 0.00108 3.14083 3.14122 0.00504 0.00458 -3.13160 -3.14016 0.00327 0.00152 -3.13823 3.14136 -0.00566 -0.00419 3.13199 -0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00000 -0.00004 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00004 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00008 0.00003 0.00002 0.00007 -0.00006 0.00001 -0.00005 0.00002 0.00004 0.00003 -0.00004 0.00000 -0.00006 0.00009 -0.00003 0.00001 0.00003 0.00005 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00005 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00004 -0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00002 -0.00004 0.00004 0.00001 0.00005 -0.00003 -0.00004 -0.00001 0.00001 0.00003 0.00004 -0.00002 -0.00005 0.00007 -0.00004 -0.00001 0.00006 -0.00004 -0.00004 0.00001 -0.00001 0.00002 0.00015 0.00009 0.00005 0.00020 -0.00000 0.00024 0.00003 0.00026 0.00006 0.00010 0.00007 0.00013 0.00010 0.00015 0.00012 -0.00003 -0.00004 -0.00015 -0.00015 -0.00009 -0.00009 -0.00008 -0.00012 0.00011 0.00007 0.00007 0.00004 -0.00014 -0.00017 -0.00004 -0.00003 -0.00001 -0.00000 0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00001 0.00003 0.00005 0.00007 -0.00007 -0.00004 -0.00006 -0.00006 -0.00002 -0.00004 -0.00014 -0.00010 -0.00012 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00007 0.00005 0.00010 0.00008 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00000 -0.00003 0.00002 -0.00001 0.00004 -0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 0.00005 -0.00006 0.00001 0.00002 -0.00001 0.00000 0.00010 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00002 -0.00007 -0.00002 0.00001 0.00008 -0.00011 0.00009 0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00002 -0.00004 0.00007 -0.00003 -0.00004 -0.00001 -0.00002 0.00004 -0.00000 0.00004 -0.00000 -0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00000 -0.00004 0.00002 -0.00000 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00031 -0.00029 0.00033 0.00034 0.00036 0.00048 0.00043 0.00033 0.00041 0.00026 0.00039 0.00024 0.00050 0.00034 0.00024 0.00017 0.00028 0.00022 0.00030 0.00023 -0.00025 -0.00022 -0.00038 -0.00036 -0.00028 -0.00026 -0.00006 -0.00010 0.00008 0.00005 0.00004 0.00002 -0.00011 -0.00014 -0.00006 -0.00010 0.00000 -0.00003 0.00005 0.00005 -0.00001 -0.00002 0.00030 0.00034 0.00031 0.00032 0.00036 0.00033 0.00025 0.00028 0.00026 0.00046 0.00046 0.00048 0.00043 0.00042 0.00045 0.00048 0.00048 0.00050 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00004 0.00003 0.00007 0.00005 0.00009 0.00008 0.00001 0.00002 0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00000 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 3.62599 3.62811 2.50990 2.78143 2.68280 1.83141 2.28711 2.91185 2.89991 2.93482 2.64267 2.63925 2.63741 2.63979 2.87426 2.86844 2.06378 2.62854 2.04477 2.63152 2.04504 2.63655 2.04372 2.63216 2.04455 2.63132 2.04536 2.62875 2.04522 2.62524 2.04532 2.62864 2.04536 2.06525 2.06548 2.06116 2.06382 2.06490 2.06469 2.06245 1.86144 1.91322 1.88628 1.85873 1.95976 1.92826 1.91439 2.05190 2.16033 2.07053 2.12741 2.07983 2.07511 2.18697 1.97525 2.12096 1.89720 1.83938 1.87020 1.98766 1.92518 1.93820 2.11299 2.08035 2.08980 2.11027 2.09895 2.07396 2.11111 2.10305 2.06898 2.10972 2.08309 2.09025 2.08069 2.10137 2.10113 2.07978 2.10154 2.10185 2.08112 2.10003 2.10204 2.07954 2.10185 2.10179 1.92482 1.91572 1.93220 1.89522 1.90467 1.89049 1.93712 1.92887 1.91589 1.89599 1.89077 1.89422 2.08664 2.08662 2.10992 2.08513 2.08612 2.11193 0.02680 -3.11702 1.41318 -2.73290 -0.66730 -1.65597 2.48617 0.43035 -0.58085 2.59238 1.51596 -1.59401 -2.62397 0.54925 2.65152 -0.53434 0.53916 -2.64670 -1.61191 1.48542 2.84884 -0.29488 -1.35783 1.78164 0.81168 -2.33204 -3.11196 0.03969 -0.00032 -3.13185 3.11401 -0.01662 0.00436 -3.12627 3.09344 -0.05210 -0.00400 3.13364 -3.09529 0.06269 0.00337 -3.12183 1.03375 3.12111 -1.07596 -1.01086 1.07649 -3.12058 3.07947 -1.11636 0.96976 1.04593 -1.05881 3.13561 3.12375 1.01901 -1.06975 -0.97349 -3.07823 1.11619 -0.00217 3.14088 3.12931 -0.01082 -0.00013 3.13651 -3.13783 -0.00119 -0.00584 3.13565 3.12500 -0.01670 0.00139 -3.13624 3.12652 -0.01111 -3.13903 0.00067 0.00110 3.14081 3.14122 0.00504 0.00459 -3.13160 -3.14020 0.00328 0.00150 -3.13821 3.14135 -0.00566 -0.00421 3.13197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001582 0.000422 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.109460e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 9 10 6 28 9 7 8 9 11 13 12 14 19 20 23 15 24 16 25 17 26 18 27 21 29 22 30 21 31 22 32 33 34 35 36 37 38 1.9188 1.9199 1.3282 1.4718 1.4197 0.9691 1.2103 1.5409 1.5346 1.553 1.3984 1.3966 1.3957 1.3969 1.521 1.5179 1.0921 1.391 1.082 1.3925 1.0822 1.3952 1.0815 1.3929 1.0819 1.3924 1.0824 1.3911 1.0823 1.3892 1.0823 1.391 1.0824 1.0929 1.093 1.0907 1.0921 1.0927 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 6 4 4 4 7 7 8 6 6 11 6 6 12 3 3 5 3 3 3 19 19 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 10 10 10 33 33 34 10 10 10 36 36 37 1 1 15 2 2 16 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 10 28 7 8 9 8 9 9 11 13 13 12 14 14 5 6 6 19 20 23 20 23 23 15 24 24 16 25 25 17 26 26 18 27 27 21 29 29 22 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 118.1718 106.6537 109.6234 108.0768 106.4964 112.2809 110.4872 109.6808 117.5651 123.7784 118.6322 121.8893 119.1668 118.8965 125.3065 113.1693 121.524 108.7035 105.3894 107.1557 113.8822 110.3048 111.0488 121.0656 119.1957 119.7362 120.9087 120.2589 118.832 120.9578 120.496 118.5433 120.8776 119.3531 119.7627 119.2146 120.399 120.3864 119.1626 120.4097 120.4271 119.2397 120.3232 120.4371 119.1487 120.4272 120.4238 110.2825 109.7628 110.709 108.587 109.1297 108.3168 110.9885 110.5187 109.7719 108.6311 108.3325 108.5309 119.556 119.5546 120.8893 119.4689 119.5254 121.005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 10 10 9 9 9 28 28 28 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 3 3 3 20 20 20 23 23 23 3 3 3 19 19 19 23 23 23 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 9 9 10 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 5 6 19 20 23 7 8 9 11 13 11 13 11 13 12 14 12 14 12 14 3 5 3 5 3 5 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 1.5534 -178.5752 80.9505 -156.6031 -38.2544 -94.9075 142.4222 24.6384 -33.3035 148.5175 86.8353 -91.3437 -150.3707 31.4503 151.9075 -30.6251 30.8753 -151.6572 -92.3724 85.0951 163.2406 -16.8825 -77.7762 102.1007 46.5218 -133.6013 -178.2985 2.2798 -0.0229 -179.4447 178.4172 -0.9536 0.2564 -179.1144 177.2444 -2.9798 -0.2297 179.5461 -177.3503 3.5891 0.1936 -178.8669 59.2124 178.8072 -61.6658 -57.9367 61.6581 -178.8149 176.4264 -63.9789 55.5481 59.9009 -60.6918 179.6294 178.9534 58.3608 -61.318 -55.8042 -176.3968 63.9244 -0.1236 179.9601 179.295 -0.6212 -0.0077 179.7088 -179.7867 -0.0702 -0.3387 179.6563 179.0441 -0.9609 0.079 -179.6947 179.1357 -0.6379 -179.8542 0.0403 0.0621 179.9566 179.9787 0.289 0.2622 -179.4274 -179.9179 0.1876 0.0872 -179.8073 179.9864 -0.3241 -0.24 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449662304 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 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2.402094 6.371807 1.392432 6.116882 1.389218 7.327622 7.833299 6.720807 0.000000 8.861034 1.919934 4.821670 4.948304 6.011579 4.320818 5.139525 2.787363 5.025283 5.902691 5.678388 2.400455 5.790123 2.400521 6.707901 1.391081 6.808906 1.391021 5.803624 6.296487 7.206033 0.000000 8.162018 8.430638 2.075402 4.834145 2.445052 4.031649 4.567686 4.778935 2.530297 1.092111 5.895986 5.245701 4.244757 5.473647 6.762167 6.257691 5.374575 6.451978 2.158471 2.165075 6.528953 6.785827 0.000000 5.017763 7.332104 4.960667 2.415420 4.598733 2.673127 2.145392 3.335797 4.081805 6.338403 1.082043 3.957379 3.383379 4.079700 2.144456 5.064629 3.866625 5.161338 7.098146 7.126202 3.382495 5.569801 6.417186 0.000000 5.792557 5.008198 3.163887 4.039814 4.713263 2.776777 2.614981 2.154338 3.517406 4.475874 3.423593 1.082197 2.686910 3.391061 4.123636 2.136310 3.536871 3.868399 5.269854 4.570989 4.160173 3.376034 5.135460 3.955559 0.000000 5.005473 7.521766 2.343166 4.074326 3.521123 2.823862 2.157132 3.558906 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5.945166 5.527300 2.153198 5.144355 3.868403 6.205550 1.082281 5.870416 3.401546 6.269811 5.862265 6.352750 2.152063 6.854305 5.771658 2.462300 5.091933 4.950210 6.523468 6.882626 0.000000 2.976410 9.115329 4.800703 5.763720 5.670653 4.744038 3.408982 5.470230 4.967413 5.580385 3.866953 5.104173 2.154727 6.859815 3.400568 6.252185 1.082333 7.761621 7.026553 5.346684 2.150533 7.487449 5.547682 4.948942 4.125295 2.458512 7.369099 5.942551 4.293755 6.340326 0.000000 10.098876 2.977994 5.457871 4.744016 5.934185 4.682042 5.893624 3.407475 5.286936 6.418277 6.337073 3.868632 6.844023 2.153745 7.574139 3.401603 8.010897 1.082355 5.947412 7.212126 8.320417 2.152035 7.166530 5.921879 4.950716 6.863782 2.478140 5.409263 8.102361 4.294606 8.815701 0.000000 9.821710 6.275639 2.675249 5.397605 3.893038 4.566748 5.642053 4.313960 3.495639 2.158770 6.942630 4.597964 5.676438 4.427258 8.045250 4.967045 6.978279 4.809155 1.092883 2.790840 8.048531 5.055196 3.064125 7.224194 4.964379 4.890628 4.685770 5.378171 9.030280 5.557698 7.285622 5.305458 0.000000 10.392295 8.049438 3.383891 6.188359 4.025612 5.475792 6.429913 5.644589 4.068675 2.152290 7.771589 6.051836 6.298255 5.856354 8.805880 6.614692 7.531172 6.435889 1.093007 2.811500 8.688636 6.782652 2.516669 8.122448 6.252106 5.413653 5.914839 5.898887 9.821022 7.189834 7.711651 6.895791 1.774980 0.000000 9.763077 7.293797 2.700453 4.652103 2.714878 4.189404 5.391296 4.420773 2.880095 2.162502 6.619334 5.162827 5.618723 4.453263 7.798242 5.832156 6.966080 5.210750 1.090718 3.486465 7.935776 5.840763 2.476286 6.792036 5.548622 4.959949 4.317028 4.351788 8.738920 6.615731 7.384929 5.620983 1.779137 1.770213 0.000000 7.343051 8.116547 2.625015 5.968351 4.329787 4.721474 4.716143 5.097461 3.734294 2.164334 6.059151 4.879700 3.815147 6.119601 6.598033 5.739924 4.609480 6.832809 3.490667 1.092127 5.971332 6.652640 2.491286 6.848062 4.382070 2.734652 6.594723 5.908417 7.679826 5.953816 4.407059 7.734051 3.786888 3.807357 4.310617 0.000000 8.451586 6.854078 2.624938 6.121980 4.686954 4.863079 5.258508 4.736293 3.947365 2.158884 6.620429 4.401897 4.681354 5.491292 7.363231 4.897062 5.674315 5.902628 2.796807 1.092699 6.945090 5.622828 3.070300 7.248974 4.197136 3.682805 6.071570 6.202701 8.423409 5.082642 5.645477 6.715000 2.595769 3.164617 3.788492 1.774607 0.000000 9.094082 8.511191 3.343455 6.840711 4.809913 5.730900 6.094702 5.978589 4.469749 2.149380 7.485013 5.901919 5.408747 6.707884 8.182971 6.559990 6.327807 7.299122 2.808075 1.092588 7.667207 7.219485 2.524282 8.148599 5.653786 4.339498 7.078572 6.672465 9.262797 6.822061 6.165484 8.043951 3.152876 2.630885 3.802136 1.771190 1.773866 0.000000 C17H16Br2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4602,-1.6074,-.5811;4.9206,-2.3645,-.5564;.5,2.4659,-.4895;-.0538,.9731,2.6943;-.0519,3.3294,1.5197;-.0563,.9248,1.2754;-1.4004,.3576,.7793;1.1369,.071,.8258;.1315,2.386,.7841;.7404,3.8008,-1.0609;-2.0272,-.6087,1.5723;1.1224,-.6432,-.3731;-2.0014,.7268,-.4262;2.2916,.0474,1.6116;-3.2249,-1.1951,1.1768;2.2377,-1.3659,-.7888;-3.2051,.151,-.8339;3.4151,-.6713,1.2099;2.1345,4.2588,-.6607;.5534,3.6376,-2.5584;-3.8059,-.8079,-.028;3.378,-1.3705,.008;-.0134,4.471,-.6422;-1.5742,-.895,2.5123;.237,-.6462,-.9954;-1.5355,1.4606,-1.0696;2.3046,.5833,2.5514;-.3303,1.8682,2.9422;-3.7005,-1.9425,1.7987;2.216,-1.9208,-1.7178;-3.6647,.4487,-1.7674;4.3042,-.6886,1.8269;2.8846,3.5531,-1.0264;2.3395,5.2409,-1.0943;2.2177,4.3387,.4239;-.4557,3.2906,-2.7911;1.2711,2.9169,-2.9577;.7105,4.5969,-3.0572; 0.2188228 0.0854459 0.0704423 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 640 640 640 640 640 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 632 RedAO= T EigKep= 1.20D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 8.16D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 637 637 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 1.69391465e-01 9.86166212e-01 -7.51337227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011714423 -0.007134687 0.002325706 -0.011691075 -0.005860825 0.004163067 -0.001929111 -0.008094551 0.008275457 -0.002138859 0.000828232 -0.015287383 0.003552083 0.011652886 -0.006479892 -0.000045613 -0.003371183 0.009416320 0.000788880 0.001014379 -0.000219452 -0.000329882 -0.001014508 -0.001589182 0.000424141 -0.004475009 -0.004214267 0.001096608 0.008813356 0.006075179 -0.001508115 -0.000868249 -0.005021821 0.004557432 -0.002644292 0.002519629 -0.001993714 0.002742719 0.004908391 -0.001450140 0.004554614 -0.002619943 0.001566610 -0.002107026 -0.004679560 0.001634805 -0.003928748 0.003472332 0.001442988 0.000790030 0.005137949 -0.003948998 0.002331949 -0.002462008 -0.003427906 0.002757264 -0.001618856 0.001309030 -0.001073889 0.003763724 -0.005038256 0.002683876 -0.000735066 0.004588284 0.002506093 -0.001726288 0.000302000 -0.001391742 -0.002358448 -0.001373450 0.001063089 -0.000467004 0.000584375 0.000134882 0.000154145 -0.001509421 0.001403111 -0.000292058 0.001725252 0.000622858 -0.000756485 0.000451836 0.002212413 0.000075903 0.001053968 -0.000671990 -0.000144580 -0.000876520 -0.000770375 0.000564797 0.001125997 -0.000478643 0.000421528 -0.001198431 -0.000328802 0.000250166 -0.000654272 -0.001991085 0.000587010 0.000462172 0.001543625 0.001405336 0.001018999 -0.000942734 -0.002060126 0.001287074 -0.001187883 -0.000946029 -0.001539366 -0.001315083 -0.000681493 -0.000033829 0.001995924 0.000843300 0.015287383 0.003761799 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6031.70768992027 -6031.70790955387 -0.000219633597 -6031.70790798496 0.000001568906 -6031.70791242210 -0.000004437134 -6031.70791256400 -0.000000141905 -6031.70791261359 -0.000000049587 -6031.70791261743 -0.000000003842 -6031.70791261790 -0.000000000471 -6031.70791261804 -0.000000000136 -6031.70791261825 -0.000000000218 -6031.70791261825 0.000000000007 -6031.70791262 11 6.021827392616e+03 -1.947693937883e+04 4.866643784479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57234S 2024-08-23T09:46:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.116048 -0.127051 0.221238 -0.182270 -0.239296 -0.063271 0.801037 0.276149 -0.276059 0.029043 -0.281986 -0.094522 -0.638625 -0.195969 -0.533082 -0.370970 -0.141749 -0.579021 -0.388817 -0.533661 0.404814 0.527060 0.174244 0.146416 0.158571 0.149510 0.138819 0.230454 0.144743 0.140567 0.139282 0.142897 0.158749 0.149156 0.170043 0.144968 0.162763 0.151873 -0.00000 -482.83541 -482.83312 -62.48825 -62.48595 -56.30859 -56.30628 -56.30473 -56.30461 -56.30244 -56.30232 -19.19288 -19.14203 -19.13981 -10.32828 -10.27520 -10.25783 -10.24328 -10.24018 -10.20682 -10.20309 -10.19994 -10.19825 -10.19806 -10.19576 -10.19525 -10.19380 -10.19326 -10.19118 -10.18606 -10.18114 -8.69792 -8.69561 -6.52930 -6.52697 -6.51642 -6.51615 -6.51414 -6.51387 -2.64024 -2.63790 -2.63655 -2.63637 -2.63423 -2.63406 -2.62613 -2.62612 -2.62386 -2.62385 -1.13932 -1.06408 -1.04019 -0.89367 -0.88713 -0.83776 -0.81992 -0.81458 -0.77486 -0.77305 -0.76930 -0.73873 -0.71844 -0.70368 -0.65530 -0.63668 -0.63283 -0.61145 -0.59708 -0.57996 -0.56742 -0.54522 -0.52949 -0.50241 -0.49548 -0.48660 -0.48104 -0.47649 -0.47194 -0.46891 -0.45121 -0.44648 -0.44404 -0.44276 -0.42664 -0.42013 -0.41474 -0.40609 -0.40177 -0.39759 -0.38545 -0.38239 -0.37794 -0.37116 -0.36871 -0.36168 -0.35395 -0.33827 -0.32857 -0.32088 -0.31395 -0.30184 -0.29834 -0.29613 -0.27894 -0.27477 -0.25517 -0.25038 -0.04485 -0.04150 -0.03467 -0.02933 -0.02193 -0.01865 -0.01410 -0.00800 0.00326 0.00435 0.01054 0.01869 0.02487 0.02758 0.02827 0.03637 0.04035 0.04420 0.04531 0.04835 0.05221 0.05263 0.05737 0.05924 0.06853 0.07086 0.07224 0.07448 0.07771 0.08027 0.08980 0.09231 0.09319 0.09534 0.09951 0.10157 0.10385 0.10599 0.11092 0.11336 0.11619 0.11889 0.12070 0.12588 0.13060 0.13451 0.13718 0.14058 0.14516 0.14754 0.15166 0.15182 0.15687 0.15843 0.16281 0.16451 0.16803 0.16944 0.17480 0.18022 0.18087 0.18471 0.18837 0.19158 0.19447 0.19478 0.20086 0.20219 0.20452 0.20704 0.20875 0.21413 0.21557 0.21575 0.21962 0.22304 0.22585 0.22677 0.23191 0.23457 0.23715 0.23880 0.24449 0.24663 0.24795 0.24999 0.25348 0.25781 0.26162 0.26343 0.26613 0.26912 0.26998 0.27377 0.28043 0.28355 0.28394 0.29101 0.29563 0.29696 0.30146 0.30555 0.30974 0.31338 0.32113 0.32554 0.33071 0.33958 0.34394 0.34896 0.35423 0.35887 0.36268 0.36760 0.37581 0.37928 0.38048 0.39642 0.40564 0.41114 0.41268 0.41689 0.42236 0.42807 0.43177 0.43789 0.43850 0.44266 0.45503 0.45532 0.46989 0.47097 0.48001 0.48667 0.49471 0.49862 0.50190 0.50500 0.51588 0.52313 0.52626 0.53057 0.53239 0.54102 0.55216 0.55706 0.55821 0.56798 0.57215 0.57885 0.58126 0.58481 0.59398 0.59533 0.60042 0.60258 0.60525 0.61027 0.61294 0.62473 0.63122 0.63162 0.63848 0.64243 0.64519 0.65637 0.66334 0.66772 0.67076 0.67411 0.67671 0.68368 0.68794 0.69306 0.69577 0.69876 0.70328 0.70705 0.71462 0.71860 0.72097 0.72331 0.73084 0.73480 0.73777 0.74117 0.75024 0.75642 0.76059 0.76195 0.76903 0.77462 0.78488 0.79067 0.79766 0.79878 0.81284 0.82284 0.82888 0.83539 0.84166 0.85306 0.85893 0.86551 0.87435 0.87847 0.88890 0.89449 0.90241 0.90400 0.91248 0.91567 0.92762 0.94067 0.94569 0.95672 0.98006 0.98971 0.99471 1.00442 1.00542 1.02188 1.02566 1.03371 1.04611 1.06555 1.06734 1.07353 1.08086 1.08177 1.09441 1.10226 1.10504 1.11216 1.12917 1.14242 1.15624 1.16090 1.17140 1.18210 1.20628 1.21989 1.23049 1.23632 1.24785 1.25379 1.25739 1.27196 1.28606 1.30348 1.30759 1.33218 1.33723 1.34366 1.36890 1.37606 1.41160 1.42036 1.42936 1.44322 1.45517 1.46628 1.47198 1.48017 1.49210 1.50816 1.51068 1.51499 1.52833 1.53347 1.53879 1.54317 1.54549 1.54890 1.56433 1.56832 1.57323 1.58321 1.58807 1.59406 1.59866 1.60588 1.61310 1.61740 1.62126 1.64029 1.64187 1.66094 1.67148 1.67420 1.67950 1.69238 1.69538 1.71095 1.72935 1.74544 1.75927 1.76723 1.77391 1.77511 1.77949 1.79533 1.80514 1.81862 1.82885 1.83806 1.84491 1.85430 1.87983 1.89502 1.90311 1.91043 1.91525 1.92431 1.92739 1.92826 1.94427 1.95506 1.95994 1.96730 1.97089 1.97888 1.98391 1.98753 1.98931 2.00357 2.00995 2.02905 2.03116 2.04820 2.05533 2.06200 2.07292 2.08111 2.09777 2.10171 2.10843 2.11591 2.12589 2.14618 2.15304 2.16098 2.16636 2.19521 2.21535 2.22951 2.25926 2.27811 2.27930 2.29562 2.30002 2.30489 2.34446 2.35332 2.35685 2.36995 2.37173 2.38325 2.41275 2.42227 2.42855 2.43949 2.46150 2.47341 2.48530 2.48688 2.51028 2.51563 2.55224 2.57964 2.59284 2.61643 2.62655 2.63488 2.64946 2.65746 2.66147 2.66760 2.68907 2.69838 2.70200 2.70732 2.71070 2.71527 2.71971 2.72780 2.73089 2.73350 2.75206 2.75900 2.77425 2.79054 2.80401 2.80868 2.81316 2.82224 2.82609 2.84052 2.85866 2.86274 2.87515 2.88801 2.90775 2.92707 2.93123 2.93434 2.93876 2.94411 2.96215 2.98586 2.98786 2.99703 3.02772 3.04696 3.07159 3.08457 3.10232 3.11869 3.12647 3.14880 3.15764 3.17670 3.20765 3.21254 3.22901 3.23900 3.28290 3.33461 3.35836 3.38119 3.39617 3.40340 3.41896 3.44705 3.47278 3.50710 3.51036 3.59342 3.60427 3.61307 3.66985 3.68007 3.72214 3.77088 3.77631 3.78389 3.82161 3.83804 3.84577 3.91284 3.96710 3.98802 3.99736 4.10746 4.12950 4.13380 4.14141 4.14408 4.14895 4.16076 4.16592 4.19229 4.19659 4.20249 4.22010 4.22250 4.26289 4.31573 4.36571 4.37702 4.38397 4.57306 4.57496 4.84033 4.84485 5.11082 5.12839 5.18130 5.24697 5.37114 5.48837 5.60670 5.73306 5.89802 6.75628 6.76561 7.56046 7.56384 7.67564 7.68292 7.73541 7.74640 23.53457 23.58067 23.76702 23.79863 23.89018 23.92590 23.92830 23.95595 23.96048 23.96871 23.98087 24.05346 24.06116 24.08689 24.09375 24.17230 24.17692 48.01235 48.01994 49.92130 49.97306 50.03730 289.75791 289.76127 289.87452 289.88241 289.95784 289.96882 1020.821821020 .83134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.125558 -0.138027 0.193357 -0.199291 -0.225381 0.122073 0.853160 0.219403 -0.391682 -0.013809 -0.302257 0.092799 -0.435861 -0.179133 -0.697862 -0.756523 -0.274708 -0.580190 -0.374234 -0.535537 0.546790 0.693225 0.175661 0.146835 0.149976 0.136077 0.147814 0.229810 0.148015 0.143998 0.140565 0.145740 0.159478 0.150413 0.171232 0.144685 0.164273 0.154671 -0.00000 2.07307366e-01 1.09715829e+00 -7.59122875e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5269 2.7887 -1.9295 3.4318 -167.4514 -150.9283 -150.9447 5.8166 1.4093 -9.5652 -11.0099 5.5132 5.4967 5.8166 1.4093 -9.5652 8.5296 -53.2232 -32.4194 4.7255 -8.0211 6.6620 -4.7265 -28.1021 -46.0322 8.7426 -9613.8852 -3996.1961 -1493.8568 -35.0565 87.9258 23.2376 -80.2696 11.8601 80.2610 -2240.7208 -1746.9424 -903.1840 10.6313 -38.5127 -15.1950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -6031.7079126 2.776E-9 7.369E-6 -8.7792977,2.7701025,6.0091952,-2.5251308,2.4691624,6.9081504 C01 [X(C17H16Br2O3)] -0.0099983 0.9800039 0.9287048 -0.000003097 0.000003400 -0.000000686 0.000003682 0.000000998 -0.000000444 -0.000011876 0.000006242 -0.000021672 0.000002315 -0.000015369 0.000024553 -0.000001719 0.000013317 -0.000003795 -0.000016796 -0.000009439 -0.000032717 0.000005908 -0.000002627 -0.000011184 0.000002654 -0.000003135 -0.000008602 0.000009087 -0.000004470 0.000038887 0.000008478 0.000009484 0.000005295 0.000000521 0.000008598 0.000002556 -0.000005563 -0.000001482 0.000005951 0.000009868 -0.000000798 0.000007285 0.000000117 0.000000146 -0.000001033 0.000005527 -0.000001726 0.000002318 0.000001493 0.000000355 0.000001646 -0.000001670 0.000000701 0.000000429 -0.000004792 -0.000005640 0.000007327 -0.000007076 0.000002024 0.000002233 0.000004156 -0.000002891 0.000006277 -0.000007830 0.000003450 -0.000005117 0.000006030 0.000005223 -0.000006989 -0.000001901 -0.000001538 -0.000002247 -0.000001857 0.000001538 -0.000000724 -0.000005630 -0.000002975 -0.000000833 0.000001434 0.000000367 -0.000003243 0.000001984 -0.000001618 0.000001603 0.000004962 0.000001728 0.000000686 0.000000999 0.000000154 0.000000603 -0.000000944 -0.000000506 -0.000000099 -0.000000163 -0.000000358 0.000000221 0.000000354 -0.000001291 -0.000000013 0.000000810 0.000000149 0.000000075 0.000002021 -0.000000507 -0.000001664 0.000001413 -0.000003101 -0.000001687 0.000000331 0.000002723 -0.000000887 -0.000000288 -0.000000511 -0.000003770 -0.000002941 -0.000000616 -0.000000539 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2265,-2.2096,-.1618;-5.142,-1.7063,.5981;-.1391,2.51,.8678;-.0006,1.4845,-2.5382;.3859,3.6084,-1.0309;.0905,1.2124,-1.1478;1.3784,.4172,-.8594;-1.1719,.4471,-.7287;.1296,2.5892,-.4305;-.1631,3.7567,1.6498;1.8183,-.4794,-1.8383;-1.1712,-.4445,.3451;2.1021,.5163,.331;-2.3696,.6864,-1.4065;2.9523,-1.26,-1.6392;-2.3416,-1.0852,.7436;3.2441,-.2565,.5432;-3.5484,.0527,-1.0205;-1.5085,4.4356,1.444;.1006,3.3374,3.0846;3.6584,-1.1406,-.445;-3.5233,-.8272,.0565;.6426,4.3897,1.2717;1.2697,-.557,-2.7677;-.2543,-.6518,.8812;1.7808,1.1895,1.1142;-2.3749,1.362,-2.2516;.374,2.368,-2.6734;3.2827,-1.951,-2.4039;-2.3309,-1.7786,1.5745;3.8003,-.1674,1.4674;-4.4714,.2398,-1.554;-2.3188,3.7758,1.7642;-1.5532,5.3542,2.0347;-1.6529,4.6956,.3946;1.0685,2.8398,3.1751;-.6774,2.6537,3.4329;.1047,4.2175,3.732; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Bromopropylate CONF11 gas EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2265,-2.2096,-.1618;-5.142,-1.7063,.5981;-.1391,2.51,.8678;-.0006,1.4845,-2.5382;.3859,3.6084,-1.0309;.0905,1.2124,-1.1478;1.3784,.4172,-.8594;-1.1719,.4471,-.7287;.1296,2.5892,-.4305;-.1631,3.7567,1.6498;1.8183,-.4794,-1.8383;-1.1712,-.4445,.3451;2.1021,.5163,.331;-2.3696,.6864,-1.4065;2.9523,-1.26,-1.6392;-2.3416,-1.0852,.7436;3.2441,-.2565,.5432;-3.5484,.0527,-1.0205;-1.5085,4.4356,1.444;.1006,3.3374,3.0846;3.6584,-1.1406,-.445;-3.5233,-.8272,.0565;.6426,4.3897,1.2717;1.2697,-.557,-2.7677;-.2543,-.6518,.8812;1.7808,1.1895,1.1142;-2.3749,1.362,-2.2516;.374,2.368,-2.6734;3.2827,-1.951,-2.4039;-2.3309,-1.7786,1.5745;3.8003,-.1674,1.4674;-4.4714,.2398,-1.554;-2.3188,3.7758,1.7642;-1.5532,5.3542,2.0347;-1.6529,4.6956,.3946;1.0685,2.8398,3.1751;-.6774,2.6537,3.4329;.1047,4.2175,3.732; Optimization Bromopropylate CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 5 6 6 6 7 7 8 8 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 22 9 10 6 28 9 7 8 9 11 13 12 14 19 20 23 15 24 16 25 17 26 18 27 21 29 22 30 21 31 22 32 33 34 35 36 37 38 1.9188 1.9199 1.3282 1.4718 1.4197 0.9691 1.2103 1.5409 1.5346 1.553 1.3984 1.3966 1.3957 1.3969 1.521 1.5179 1.0921 1.391 1.082 1.3925 1.0822 1.3952 1.0815 1.3929 1.0819 1.3924 1.0824 1.3911 1.0823 1.3892 1.0823 1.391 1.0824 1.0929 1.093 1.0907 1.0921 1.0927 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 9 6 4 4 4 7 7 8 6 6 11 6 6 12 3 3 5 3 3 3 19 19 20 7 7 15 8 8 16 7 7 17 8 8 18 11 11 21 12 12 22 13 13 21 14 14 22 10 10 10 33 33 34 10 10 10 36 36 37 1 1 15 2 2 16 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 10 28 7 8 9 8 9 9 11 13 13 12 14 14 5 6 6 19 20 23 20 23 23 15 24 24 16 25 25 17 26 26 18 27 27 21 29 29 22 30 30 21 31 31 22 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 17 17 16 18 18 118.1718 106.6537 109.6234 108.0768 106.4964 112.2809 110.4872 109.6808 117.5651 123.7784 118.6322 121.8893 119.1668 118.8965 125.3065 113.1693 121.524 108.7035 105.3894 107.1557 113.8822 110.3048 111.0488 121.0656 119.1957 119.7362 120.9087 120.2589 118.832 120.9578 120.496 118.5433 120.8776 119.3531 119.7627 119.2146 120.399 120.3864 119.1626 120.4097 120.4271 119.2397 120.3232 120.4371 119.1487 120.4272 120.4238 110.2825 109.7628 110.709 108.587 109.1297 108.3168 110.9885 110.5187 109.7719 108.6311 108.3325 108.5309 119.556 119.5546 120.8893 119.4689 119.5254 121.005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 10 10 9 9 9 28 28 28 4 4 8 8 9 9 4 4 7 7 9 9 4 4 7 7 8 8 6 6 13 13 6 6 11 11 6 6 14 14 6 6 12 12 3 3 3 20 20 20 23 23 23 3 3 3 19 19 19 23 23 23 7 7 24 24 8 8 25 25 7 7 26 26 8 8 27 27 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 9 9 10 10 10 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 5 6 19 20 23 7 8 9 11 13 11 13 11 13 12 14 12 14 12 14 3 5 3 5 3 5 15 24 15 24 17 26 17 26 16 25 16 25 18 27 18 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 1.5534 -178.5752 80.9505 -156.6031 -38.2544 -94.9075 142.4222 24.6384 -33.3035 148.5175 86.8353 -91.3437 -150.3707 31.4503 151.9075 -30.6251 30.8753 -151.6572 -92.3724 85.0951 163.2406 -16.8825 -77.7762 102.1007 46.5218 -133.6013 -178.2985 2.2798 -0.0229 -179.4447 178.4172 -0.9536 0.2564 -179.1144 177.2444 -2.9798 -0.2297 179.5461 -177.3503 3.5891 0.1936 -178.8669 59.2124 178.8072 -61.6658 -57.9367 61.6581 -178.8149 176.4264 -63.9789 55.5481 59.9009 -60.6918 179.6294 178.9534 58.3608 -61.318 -55.8042 -176.3968 63.9244 -0.1236 179.9601 179.295 -0.6212 -0.0077 179.7088 -179.7867 -0.0702 -0.3387 179.6563 179.0441 -0.9609 0.079 -179.6947 179.1357 -0.6379 -179.8542 0.0403 0.0621 179.9566 179.9787 0.289 0.2622 -179.4274 -179.9179 0.1876 0.0872 -179.8073 179.9864 -0.3241 -0.24 179.4495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00164 0.00235 0.00244 0.00307 0.00613 0.01046 0.01513 0.01535 0.01699 0.01711 0.01734 0.01743 0.01823 0.02026 0.02070 0.02239 0.02280 0.02522 0.02537 0.02623 0.02632 0.02750 0.02767 0.02815 0.02823 0.03681 0.04378 0.04463 0.04474 0.04613 0.05306 0.05802 0.06930 0.07156 0.08079 0.08291 0.11380 0.11446 0.11726 0.11791 0.11929 0.12044 0.12255 0.12598 0.12665 0.12712 0.12819 0.13584 0.14406 0.14478 0.14770 0.14889 0.16988 0.17559 0.17787 0.18089 0.18155 0.18386 0.18706 0.18972 0.19267 0.19378 0.19668 0.20626 0.22279 0.22849 0.22908 0.23611 0.26174 0.27029 0.28892 0.29067 0.29501 0.29820 0.31509 0.32274 0.32913 0.33435 0.33529 0.33638 0.33779 0.34059 0.34427 0.34543 0.35318 0.35953 0.35960 0.36121 0.36126 0.36381 0.36544 0.36729 0.37297 0.38839 0.41526 0.41703 0.42527 0.43541 0.46218 0.46296 0.46595 0.46898 0.48448 0.50382 0.50449 0.50547 0.84104 Angle between quadratic step and forces= 80.07 degrees. 1 2 0.00114937 0.00000078 0.00000046 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.62604 3.62815 2.50994 2.78138 2.68286 1.83140 2.28709 2.91186 2.89990 2.93472 2.64268 2.63924 2.63740 2.63978 2.87427 2.86844 2.06379 2.62855 2.04477 2.63153 2.04506 2.63656 2.04372 2.63216 2.04456 2.63132 2.04536 2.62876 2.04521 2.62524 2.04531 2.62865 2.04535 2.06525 2.06548 2.06116 2.06382 2.06490 2.06469 2.06249 1.86146 1.91329 1.88630 1.85871 1.95967 1.92837 1.91429 2.05190 2.16034 2.07052 2.12737 2.07985 2.07514 2.18701 1.97518 2.12099 1.89723 1.83939 1.87022 1.98762 1.92518 1.93817 2.11299 2.08036 2.08979 2.11025 2.09891 2.07401 2.11111 2.10305 2.06897 2.10971 2.08310 2.09025 2.08069 2.10136 2.10114 2.07978 2.10155 2.10185 2.08113 2.10004 2.10202 2.07954 2.10185 2.10179 1.92479 1.91572 1.93224 1.89520 1.90467 1.89048 1.93711 1.92891 1.91588 1.89597 1.89076 1.89422 2.08665 2.08662 2.10992 2.08513 2.08611 2.11194 0.02711 -3.11673 1.41285 -2.73324 -0.66766 -1.65645 2.48574 0.43002 -0.58126 2.59212 1.51556 -1.59425 -2.62446 0.54891 2.65129 -0.53451 0.53888 -2.64692 -1.61220 1.48519 2.84909 -0.29465 -1.35745 1.78199 0.81196 -2.33178 -3.11190 0.03979 -0.00040 -3.13190 3.11397 -0.01664 0.00447 -3.12614 3.09350 -0.05201 -0.00401 3.13367 -3.09535 0.06264 0.00338 -3.12182 1.03345 3.12077 -1.07627 -1.01119 1.07614 -3.12091 3.07922 -1.11664 0.96950 1.04547 -1.05927 3.13512 3.12333 1.01859 -1.07020 -0.97397 -3.07871 1.11569 -0.00216 3.14090 3.12929 -0.01084 -0.00014 3.13651 -3.13787 -0.00122 -0.00591 3.13559 3.12491 -0.01677 0.00138 -3.13626 3.12651 -0.01113 -3.13905 0.00070 0.00108 3.14083 3.14122 0.00504 0.00458 -3.13160 -3.14016 0.00327 0.00152 -3.13823 3.14136 -0.00566 -0.00419 3.13199 -0.00000 -0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 0.00006 -0.00011 0.00001 0.00003 0.00005 -0.00001 0.00014 -0.00004 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00002 -0.00004 -0.00000 -0.00000 -0.00001 -0.00004 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00002 -0.00004 -0.00003 0.00016 -0.00026 0.00014 0.00010 -0.00010 0.00001 0.00011 -0.00008 -0.00003 -0.00001 0.00009 -0.00008 -0.00005 -0.00001 -0.00002 0.00004 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00006 0.00000 -0.00004 0.00004 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00006 0.00003 0.00000 0.00001 0.00001 -0.00006 0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00052 -0.00054 0.00053 0.00054 0.00058 0.00075 0.00057 0.00044 0.00152 0.00147 0.00159 0.00154 0.00170 0.00164 -0.00013 -0.00019 -0.00023 -0.00029 -0.00011 -0.00017 -0.00045 -0.00047 -0.00059 -0.00061 -0.00047 -0.00049 -0.00001 -0.00005 0.00004 -0.00000 -0.00001 -0.00005 -0.00007 -0.00011 -0.00006 -0.00012 -0.00001 -0.00007 0.00005 0.00005 0.00001 0.00000 0.00043 0.00049 0.00045 0.00045 0.00051 0.00047 0.00037 0.00042 0.00039 0.00062 0.00062 0.00065 0.00058 0.00057 0.00060 0.00063 0.00062 0.00066 0.00000 -0.00000 0.00004 0.00004 0.00000 -0.00001 0.00006 0.00005 0.00006 0.00004 0.00010 0.00009 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00006 -0.00011 0.00001 0.00003 0.00005 -0.00001 0.00014 -0.00004 0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00000 -0.00000 -0.00002 -0.00004 -0.00000 -0.00000 -0.00001 -0.00004 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00002 -0.00004 -0.00003 0.00016 -0.00026 0.00014 0.00010 -0.00010 0.00001 0.00011 -0.00008 -0.00003 -0.00001 0.00009 -0.00008 -0.00005 -0.00001 -0.00002 0.00004 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00006 0.00000 -0.00004 0.00004 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00006 0.00003 0.00000 0.00001 0.00001 -0.00006 0.00001 0.00003 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00052 -0.00054 0.00053 0.00054 0.00058 0.00075 0.00057 0.00044 0.00152 0.00147 0.00159 0.00154 0.00170 0.00164 -0.00013 -0.00019 -0.00023 -0.00029 -0.00011 -0.00017 -0.00045 -0.00047 -0.00059 -0.00061 -0.00047 -0.00049 -0.00001 -0.00005 0.00004 -0.00000 -0.00001 -0.00005 -0.00007 -0.00011 -0.00006 -0.00012 -0.00001 -0.00007 0.00005 0.00005 0.00001 0.00000 0.00043 0.00049 0.00045 0.00045 0.00051 0.00047 0.00037 0.00042 0.00039 0.00062 0.00062 0.00065 0.00058 0.00057 0.00060 0.00063 0.00062 0.00066 0.00000 -0.00000 0.00004 0.00004 0.00000 -0.00001 0.00006 0.00005 0.00006 0.00004 0.00010 0.00009 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 3.62602 3.62814 2.50988 2.78143 2.68275 1.83141 2.28711 2.91191 2.89989 2.93486 2.64264 2.63930 2.63741 2.63980 2.87427 2.86844 2.06378 2.62858 2.04476 2.63152 2.04504 2.63652 2.04372 2.63216 2.04455 2.63127 2.04536 2.62875 2.04521 2.62526 2.04531 2.62863 2.04535 2.06524 2.06548 2.06116 2.06382 2.06490 2.06469 2.06246 1.86145 1.91331 1.88626 1.85869 1.95983 1.92811 1.91443 2.05200 2.16024 2.07053 2.12748 2.07977 2.07510 2.18700 1.97527 2.12092 1.89719 1.83938 1.87020 1.98766 1.92517 1.93821 2.11298 2.08035 2.08981 2.11027 2.09896 2.07395 2.11111 2.10301 2.06901 2.10973 2.08309 2.09025 2.08068 2.10136 2.10114 2.07978 2.10155 2.10184 2.08111 2.10005 2.10202 2.07953 2.10185 2.10180 1.92482 1.91572 1.93217 1.89523 1.90468 1.89049 1.93712 1.92886 1.91589 1.89600 1.89077 1.89422 2.08664 2.08660 2.10994 2.08511 2.08611 2.11195 0.02659 -3.11727 1.41338 -2.73270 -0.66708 -1.65570 2.48631 0.43046 -0.57973 2.59359 1.51715 -1.59271 -2.62277 0.55055 2.65115 -0.53470 0.53864 -2.64720 -1.61232 1.48502 2.84863 -0.29513 -1.35804 1.78139 0.81149 -2.33227 -3.11191 0.03974 -0.00036 -3.13190 3.11396 -0.01670 0.00441 -3.12625 3.09344 -0.05213 -0.00401 3.13360 -3.09529 0.06269 0.00339 -3.12181 1.03389 3.12126 -1.07582 -1.01073 1.07664 -3.12044 3.07959 -1.11622 0.96988 1.04609 -1.05866 3.13577 3.12391 1.01916 -1.06960 -0.97333 -3.07808 1.11635 -0.00216 3.14089 3.12933 -0.01081 -0.00013 3.13650 -3.13781 -0.00117 -0.00585 3.13564 3.12501 -0.01669 0.00138 -3.13625 3.12651 -0.01112 -3.13904 0.00069 0.00110 3.14083 3.14123 0.00505 0.00460 -3.13159 -3.14020 0.00326 0.00150 -3.13823 3.14134 -0.00566 -0.00421 3.13197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.004865 0.001149 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.968606e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2556.8051816958 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448925797 0.000000 10.408479 0.000000 7.219708 6.548220 0.000000 6.827622 6.815475 3.559674 0.000000 7.618144 7.839440 2.255435 2.632906 0.000000 6.249874 6.240581 2.408115 1.419708 2.417020 0.000000 4.711087 7.010669 3.108976 2.420592 3.346383 1.540888 0.000000 6.951177 4.707297 2.805569 2.392170 3.537257 1.534563 2.553876 0.000000 7.005669 6.877467 1.328204 2.383162 1.210274 1.552987 2.541885 2.524253 0.000000 8.241778 7.465881 1.471841 4.767385 2.740304 3.790008 4.452466 4.198612 2.403399 0.000000 4.173727 7.475746 4.482263 2.766816 4.406115 2.514821 1.398445 3.321287 3.774913 5.834137 0.000000 6.656091 4.174115 3.172919 3.661225 4.554525 2.562339 2.948576 1.395652 3.390757 4.513104 3.702130 0.000000 4.175619 7.582073 3.047210 3.686600 3.789588 2.591893 1.396628 3.441909 2.960994 4.167747 2.403752 3.411416 0.000000 8.224210 4.174837 3.670645 2.744046 4.033882 2.528969 3.797370 1.396913 3.289342 4.861738 4.368569 2.404874 4.800455 0.000000 2.873431 8.409622 5.482154 4.130360 5.536907 3.813643 2.428573 4.555422 4.923879 6.759433 1.390971 4.648203 2.785669 5.671443 0.000000 7.704573 2.872115 4.218086 4.780559 5.711228 3.843316 4.320383 2.425628 4.581190 5.386189 4.933371 1.392544 4.741468 2.786137 5.808065 0.000000 2.870795 8.510719 4.382346 4.801489 5.058129 3.868148 2.429383 4.649102 4.329729 5.379567 2.784624 4.423803 1.395206 6.017070 2.419701 5.650462 0.000000 9.102488 2.872864 4.607364 4.115851 5.303006 3.821322 4.942981 2.426643 4.506682 5.684204 5.454715 2.786293 5.828380 1.392879 6.660730 2.421478 6.977117 0.000000 9.596810 7.186139 2.432183 5.180768 3.224614 4.434347 5.457828 4.554388 3.099448 1.521000 6.782238 5.013638 5.443900 4.787871 7.864140 5.627094 6.739102 5.426298 0.000000 8.220928 7.688025 2.378264 5.921029 4.134233 4.735882 5.071020 4.951167 3.593971 1.517911 6.461668 4.839875 4.421124 5.770600 7.182062 5.568095 5.408955 6.399690 2.546944 0.000000 1.918816 8.880039 5.428765 4.965988 5.797061 4.331357 2.792272 5.092460 5.134637 6.555630 2.400903 4.943107 2.402094 6.371807 1.392432 6.116882 1.389218 7.327622 7.833299 6.720807 0.000000 8.861034 1.919934 4.821670 4.948304 6.011579 4.320818 5.139525 2.787363 5.025283 5.902691 5.678388 2.400455 5.790123 2.400521 6.707901 1.391081 6.808906 1.391021 5.803624 6.296487 7.206033 0.000000 8.162018 8.430638 2.075402 4.834145 2.445052 4.031649 4.567686 4.778935 2.530297 1.092111 5.895986 5.245701 4.244757 5.473647 6.762167 6.257691 5.374575 6.451978 2.158471 2.165075 6.528953 6.785827 0.000000 5.017763 7.332104 4.960667 2.415420 4.598733 2.673127 2.145392 3.335797 4.081805 6.338403 1.082043 3.957379 3.383379 4.079700 2.144456 5.064629 3.866625 5.161338 7.098146 7.126202 3.382495 5.569801 6.417186 0.000000 5.792557 5.008198 3.163887 4.039814 4.713263 2.776777 2.614981 2.154338 3.517406 4.475874 3.423593 1.082197 2.686910 3.391061 4.123636 2.136310 3.536871 3.868399 5.269854 4.570989 4.160173 3.376034 5.135460 3.955559 0.000000 5.005473 7.521766 2.343166 4.074326 3.521123 2.823862 2.157132 3.558906 2.659309 3.264418 3.391696 3.460583 1.081489 4.881944 3.866931 4.722908 2.134992 5.852357 4.633161 3.364412 3.374308 5.772304 3.400276 4.287259 2.754256 0.000000 8.654769 5.019121 4.005954 2.394655 3.762797 2.705350 4.113223 2.145616 3.330948 5.084037 4.598325 3.384550 5.237235 1.081934 5.968967 3.867976 6.481063 2.146362 4.884191 6.205251 6.777000 3.382132 5.539497 4.151182 4.285658 5.350546 0.000000 7.128080 7.597913 3.580931 0.969136 2.058247 1.934791 2.846952 3.140345 2.266907 4.572336 3.300189 4.405569 3.929560 3.458358 4.569393 5.565527 5.046980 4.845406 4.977083 5.845359 5.297498 5.731559 4.441045 3.060560 4.706251 4.208748 2.957447 0.000000 2.978645 8.946945 6.504845 4.754028 6.417424 4.666377 3.408834 5.329235 5.869388 7.802805 2.151733 5.446516 3.868027 6.316619 1.082359 6.503066 3.399748 7.252139 8.862913 8.259337 2.152916 7.323848 7.790047 2.475394 4.999059 4.949264 6.558016 5.214105 0.000000 7.766263 2.976729 4.867870 5.743895 6.571853 4.713783 4.950232 3.406110 5.399338 5.945166 5.527300 2.153198 5.144355 3.868403 6.205550 1.082281 5.870416 3.401546 6.269811 5.862265 6.352750 2.152063 6.854305 5.771658 2.462300 5.091933 4.950210 6.523468 6.882626 0.000000 2.976410 9.115329 4.800703 5.763720 5.670653 4.744038 3.408982 5.470230 4.967413 5.580385 3.866953 5.104173 2.154727 6.859815 3.400568 6.252185 1.082333 7.761621 7.026553 5.346684 2.150533 7.487449 5.547682 4.948942 4.125295 2.458512 7.369099 5.942551 4.293755 6.340326 0.000000 10.098876 2.977994 5.457871 4.744016 5.934185 4.682042 5.893624 3.407475 5.286936 6.418277 6.337073 3.868632 6.844023 2.153745 7.574139 3.401603 8.010897 1.082355 5.947412 7.212126 8.320417 2.152035 7.166530 5.921879 4.950716 6.863782 2.478140 5.409263 8.102361 4.294606 8.815701 0.000000 9.821710 6.275639 2.675249 5.397605 3.893038 4.566748 5.642053 4.313960 3.495639 2.158770 6.942630 4.597964 5.676438 4.427258 8.045250 4.967045 6.978279 4.809155 1.092883 2.790840 8.048531 5.055196 3.064125 7.224194 4.964379 4.890628 4.685770 5.378171 9.030280 5.557698 7.285622 5.305458 0.000000 10.392295 8.049438 3.383891 6.188359 4.025612 5.475792 6.429913 5.644589 4.068675 2.152290 7.771589 6.051836 6.298255 5.856354 8.805880 6.614692 7.531172 6.435889 1.093007 2.811500 8.688636 6.782652 2.516669 8.122448 6.252106 5.413653 5.914839 5.898887 9.821022 7.189834 7.711651 6.895791 1.774980 0.000000 9.763077 7.293797 2.700453 4.652103 2.714878 4.189404 5.391296 4.420773 2.880095 2.162502 6.619334 5.162827 5.618723 4.453263 7.798242 5.832156 6.966080 5.210750 1.090718 3.486465 7.935776 5.840763 2.476286 6.792036 5.548622 4.959949 4.317028 4.351788 8.738920 6.615731 7.384929 5.620983 1.779137 1.770213 0.000000 7.343051 8.116547 2.625015 5.968351 4.329787 4.721474 4.716143 5.097461 3.734294 2.164334 6.059151 4.879700 3.815147 6.119601 6.598033 5.739924 4.609480 6.832809 3.490667 1.092127 5.971332 6.652640 2.491286 6.848062 4.382070 2.734652 6.594723 5.908417 7.679826 5.953816 4.407059 7.734051 3.786888 3.807357 4.310617 0.000000 8.451586 6.854078 2.624938 6.121980 4.686954 4.863079 5.258508 4.736293 3.947365 2.158884 6.620429 4.401897 4.681354 5.491292 7.363231 4.897062 5.674315 5.902628 2.796807 1.092699 6.945090 5.622828 3.070300 7.248974 4.197136 3.682805 6.071570 6.202701 8.423409 5.082642 5.645477 6.715000 2.595769 3.164617 3.788492 1.774607 0.000000 9.094082 8.511191 3.343455 6.840711 4.809913 5.730900 6.094702 5.978589 4.469749 2.149380 7.485013 5.901919 5.408747 6.707884 8.182971 6.559990 6.327807 7.299122 2.808075 1.092588 7.667207 7.219485 2.524282 8.148599 5.653786 4.339498 7.078572 6.672465 9.262797 6.822061 6.165484 8.043951 3.152876 2.630885 3.802136 1.771190 1.773866 0.000000 C17H16Br2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4602,-1.6074,-.5811;4.9206,-2.3645,-.5564;.5,2.4659,-.4895;-.0538,.9731,2.6943;-.0519,3.3294,1.5197;-.0563,.9248,1.2754;-1.4004,.3576,.7793;1.1369,.071,.8258;.1315,2.386,.7841;.7404,3.8008,-1.0609;-2.0272,-.6087,1.5723;1.1224,-.6432,-.3731;-2.0014,.7268,-.4262;2.2916,.0474,1.6116;-3.2249,-1.1951,1.1768;2.2377,-1.3659,-.7888;-3.2051,.151,-.8339;3.4151,-.6713,1.2099;2.1345,4.2588,-.6607;.5534,3.6376,-2.5584;-3.8059,-.8079,-.028;3.378,-1.3705,.008;-.0134,4.471,-.6422;-1.5742,-.895,2.5123;.237,-.6462,-.9954;-1.5355,1.4606,-1.0696;2.3046,.5833,2.5514;-.3303,1.8682,2.9422;-3.7005,-1.9425,1.7987;2.216,-1.9208,-1.7178;-3.6647,.4487,-1.7674;4.3042,-.6886,1.8269;2.8846,3.5531,-1.0264;2.3395,5.2409,-1.0943;2.2177,4.3387,.4239;-.4557,3.2906,-2.7911;1.2711,2.9169,-2.9577;.7105,4.5969,-3.0572; 0.2188228 0.0854459 0.0704423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 632 RedAO= T EigKep= 1.20D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 8.16D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 637 637 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.70791261813 -6031.70791262 1 6.021827392531e+03 -1.947693937966e+04 4.866643785396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11801 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.60% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.53D-14 1.00D-09 XBig12= 2.98D+02 5.16D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.53D-14 1.00D-09 XBig12= 6.89D+01 1.26D+00. 114 vectors produced by pass 2 Test12= 5.53D-14 1.00D-09 XBig12= 5.75D-01 6.79D-02. 114 vectors produced by pass 3 Test12= 5.53D-14 1.00D-09 XBig12= 1.17D-02 1.43D-02. 114 vectors produced by pass 4 Test12= 5.53D-14 1.00D-09 XBig12= 6.26D-05 5.68D-04. 105 vectors produced by pass 5 Test12= 5.53D-14 1.00D-09 XBig12= 1.29D-07 2.57D-05. 52 vectors produced by pass 6 Test12= 5.53D-14 1.00D-09 XBig12= 2.44D-10 8.74D-07. 3 vectors produced by pass 7 Test12= 5.53D-14 1.00D-09 XBig12= 3.32D-13 3.66D-08. 2 vectors produced by pass 8 Test12= 5.53D-14 1.00D-09 XBig12= 5.42D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 732 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.693 3.860 226.710 9.185 5.930 215.413 417.275 1.960 334.332 23.373 19.636 371.434 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33048.800S 2024-08-23T10:55:59.000 -482.83541 -482.83312 -62.48825 -62.48595 -56.30859 -56.30628 -56.30473 -56.30461 -56.30244 -56.30232 -19.19288 -19.14203 -19.13981 -10.32828 -10.27520 -10.25783 -10.24328 -10.24018 -10.20682 -10.20309 -10.19994 -10.19825 -10.19806 -10.19576 -10.19525 -10.19380 -10.19326 -10.19118 -10.18606 -10.18114 -8.69792 -8.69561 -6.52930 -6.52697 -6.51642 -6.51615 -6.51414 -6.51387 -2.64024 -2.63790 -2.63655 -2.63637 -2.63423 -2.63406 -2.62613 -2.62612 -2.62386 -2.62385 -1.13932 -1.06408 -1.04019 -0.89367 -0.88713 -0.83776 -0.81992 -0.81458 -0.77486 -0.77305 -0.76930 -0.73873 -0.71844 -0.70368 -0.65530 -0.63668 -0.63283 -0.61145 -0.59708 -0.57996 -0.56742 -0.54522 -0.52949 -0.50241 -0.49548 -0.48660 -0.48104 -0.47649 -0.47194 -0.46891 -0.45121 -0.44648 -0.44404 -0.44276 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4.57496 4.84033 4.84485 5.11082 5.12839 5.18130 5.24697 5.37114 5.48837 5.60670 5.73306 5.89802 6.75628 6.76561 7.56046 7.56384 7.67564 7.68292 7.73541 7.74640 23.53457 23.58067 23.76702 23.79863 23.89018 23.92590 23.92830 23.95595 23.96048 23.96871 23.98087 24.05346 24.06116 24.08689 24.09375 24.17230 24.17692 48.01235 48.01994 49.92130 49.97306 50.03730 289.75791 289.76127 289.87452 289.88241 289.95784 289.96882 1020.821821020 .83134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.125558 -0.138027 0.193356 -0.199291 -0.225381 0.122073 0.853160 0.219403 -0.391681 -0.013809 -0.302257 0.092799 -0.435861 -0.179133 -0.697862 -0.756523 -0.274708 -0.580190 -0.374234 -0.535537 0.546790 0.693225 0.175661 0.146835 0.149976 0.136077 0.147814 0.229810 0.148015 0.143998 0.140565 0.145740 0.159478 0.150413 0.171232 0.144685 0.164273 0.154671 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Br Br O O O C C C C C C C C C C C C C C C C C -0.125558 -0.138027 0.193356 0.030519 -0.225381 0.122073 0.853160 0.219403 -0.391681 0.161852 -0.155422 0.242775 -0.299784 -0.031319 -0.549847 -0.612525 -0.134143 -0.434449 0.106890 -0.071907 0.546790 0.693225 -0.00000 2.07306998e-01 1.09715887e+00 -7.59122720e-01 3.14692673e+02 3.85951554e+00 2.26709969e+02 9.18525882e+00 5.92958721e+00 2.15412988e+02 -2.4215 -0.8360 0.0123 0.0123 0.0127 0.6812 12.2106 25.4282 27.5082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1610 25.4281 27.5043 30.1471 35.4639 49.3121 86.8069 101.2895 117.5714 136.0368 164.5777 172.8187 193.0885 224.2871 241.3479 254.9833 265.1485 286.8543 308.1515 329.6299 337.5358 366.7297 392.4189 409.2107 414.0446 417.6721 427.8881 436.7100 454.3916 485.4868 497.9631 533.8998 587.3895 641.9287 644.3910 661.7689 711.5896 725.4865 737.1262 758.9256 805.9904 827.4184 836.5835 839.6239 844.3742 856.2461 913.0844 943.6040 948.3373 959.8806 964.8419 976.2634 987.2852 993.0236 994.9792 1026.6776 1027.9012 1086.8862 1089.9500 1091.5102 1128.3528 1146.8033 1157.0526 1168.0389 1176.7329 1205.9378 1211.0345 1221.7787 1225.9044 1271.1052 1312.9927 1314.7176 1333.6255 1338.8032 1370.1637 1376.6431 1387.5106 1412.5476 1424.4093 1425.7606 1430.4644 1483.3820 1488.2011 1497.9079 1513.1933 1517.0634 1517.7147 1604.9822 1608.3037 1625.7011 1629.1742 1765.2955 3033.1608 3037.0334 3069.7760 3101.3228 3107.2558 3112.0567 3121.8298 3189.0225 3191.7879 3192.0209 3192.7903 3203.7569 3207.8699 3208.2182 3210.1633 3725.2047 5.4603 5.6006 4.3124 3.6843 4.1158 4.9761 7.4204 5.7456 8.5449 5.8253 6.4082 8.5506 5.8253 1.0254 5.6185 5.3716 1.3986 4.2231 5.6287 3.4122 4.3068 3.7424 3.8558 4.6990 2.9463 3.3394 3.9130 5.2252 1.4706 2.8032 3.1979 3.1455 4.9548 7.1077 7.1139 7.5259 5.6282 4.3088 4.4499 6.9911 3.3272 2.4710 1.4886 1.3202 1.2986 2.3667 2.8041 3.8497 1.3399 1.3405 1.5490 1.4870 1.7682 1.4835 1.8741 4.8512 4.9196 3.6791 2.7432 3.8792 1.8125 1.4418 1.5083 2.0637 2.9704 1.9401 3.2588 1.2377 1.1651 5.3340 10.1586 10.3565 1.2817 1.2868 1.3464 1.3461 1.3607 1.3484 2.6278 1.2693 2.4927 1.0551 1.0412 1.0534 1.0493 2.1666 2.1506 6.7913 6.9216 5.3091 5.4021 11.9361 1.0348 1.0356 1.0874 1.1026 1.1025 1.1009 1.1022 1.0882 1.0892 1.0889 1.0891 1.0944 1.0939 1.0942 1.0934 1.0654 0.0005 0.0021 0.0019 0.0020 0.0030 0.0071 0.0329 0.0347 0.0696 0.0635 0.1023 0.1505 0.1280 0.0304 0.1928 0.2058 0.0579 0.2047 0.3149 0.2184 0.2891 0.2965 0.3498 0.4636 0.2976 0.3432 0.4221 0.5871 0.1789 0.3893 0.4672 0.5283 1.0072 1.7257 1.7404 1.9419 1.6791 1.3362 1.4246 2.3724 1.2735 0.9967 0.6138 0.5483 0.5455 1.0223 1.3774 2.0196 0.7100 0.7277 0.8496 0.8350 1.0155 0.8619 1.0931 3.0128 3.0626 2.5607 1.9201 2.7230 1.3597 1.1172 1.1897 1.6588 2.4234 1.6624 2.8159 1.0886 1.0316 5.0776 10.3183 10.5470 1.3430 1.3590 1.4892 1.5031 1.5434 1.5852 3.1414 1.5202 3.0052 1.3679 1.3587 1.3925 1.4156 2.9379 2.9186 10.3072 10.5485 8.2671 8.4479 21.9153 5.6091 5.6277 6.0377 6.2485 6.2716 6.2822 6.3289 6.5205 6.5375 6.5371 6.5411 6.6186 6.6323 6.6353 6.6385 8.7109 0.0124 0.3120 0.1134 0.1771 0.1727 0.5867 0.4691 0.0872 0.3173 0.1918 0.2039 0.4909 0.4198 0.0163 0.0894 3.5410 0.3625 0.5165 10.0154 19.6242 3.5468 33.3760 5.3700 22.6809 0.6360 4.8038 14.8805 7.4314 45.8730 3.4876 16.1763 18.2554 7.2680 0.2679 0.5968 0.8801 0.3586 7.1328 2.3699 27.4779 38.7372 58.0335 41.0634 5.7640 7.5678 3.4993 34.1627 22.2310 1.0898 3.6361 4.0729 2.5406 7.3782 3.3920 8.5308 46.1348 55.6269 18.4030 38.0489 81.2668 135.6414 0.5417 0.6841 10.8342 90.8894 10.7408 14.8283 6.9015 0.9075 304.0276 5.8899 0.4936 0.0416 10.2072 2.3565 20.1751 9.1511 22.6458 9.5038 11.7348 23.6329 1.8523 1.7987 6.7972 15.4689 90.3622 45.8791 2.6366 5.0460 12.9365 5.8010 266.4776 11.5751 11.4207 2.1797 2.5797 26.8822 39.9461 11.1083 0.9341 0.2113 0.3136 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2265,-2.2096,-.1618;-5.142,-1.7063,.5981;-.1391,2.51,.8678;-.0006,1.4845,-2.5382;.3859,3.6084,-1.0309;.0905,1.2124,-1.1478;1.3784,.4172,-.8594;-1.1719,.4471,-.7287;.1296,2.5892,-.4305;-.1631,3.7567,1.6498;1.8183,-.4794,-1.8383;-1.1712,-.4445,.3451;2.1021,.5163,.331;-2.3696,.6864,-1.4065;2.9523,-1.26,-1.6392;-2.3416,-1.0852,.7436;3.2441,-.2565,.5432;-3.5484,.0527,-1.0205;-1.5085,4.4356,1.444;.1006,3.3374,3.0846;3.6584,-1.1406,-.445;-3.5233,-.8272,.0565;.6426,4.3897,1.2717;1.2697,-.557,-2.7677;-.2543,-.6518,.8812;1.7808,1.1895,1.1142;-2.3749,1.362,-2.2516;.374,2.368,-2.6734;3.2827,-1.951,-2.4039;-2.3309,-1.7786,1.5745;3.8003,-.1674,1.4674;-4.4714,.2398,-1.554;-2.3188,3.7758,1.7642;-1.5532,5.3542,2.0347;-1.6529,4.6956,.3946;1.0685,2.8398,3.1751;-.6774,2.6537,3.4329;.1047,4.2175,3.732; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bromopropylate CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2556.8051816958 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448925797 0.000000 10.408479 0.000000 7.219708 6.548220 0.000000 6.827622 6.815475 3.559674 0.000000 7.618144 7.839440 2.255435 2.632906 0.000000 6.249874 6.240581 2.408115 1.419708 2.417020 0.000000 4.711087 7.010669 3.108976 2.420592 3.346383 1.540888 0.000000 6.951177 4.707297 2.805569 2.392170 3.537257 1.534563 2.553876 0.000000 7.005669 6.877467 1.328204 2.383162 1.210274 1.552987 2.541885 2.524253 0.000000 8.241778 7.465881 1.471841 4.767385 2.740304 3.790008 4.452466 4.198612 2.403399 0.000000 4.173727 7.475746 4.482263 2.766816 4.406115 2.514821 1.398445 3.321287 3.774913 5.834137 0.000000 6.656091 4.174115 3.172919 3.661225 4.554525 2.562339 2.948576 1.395652 3.390757 4.513104 3.702130 0.000000 4.175619 7.582073 3.047210 3.686600 3.789588 2.591893 1.396628 3.441909 2.960994 4.167747 2.403752 3.411416 0.000000 8.224210 4.174837 3.670645 2.744046 4.033882 2.528969 3.797370 1.396913 3.289342 4.861738 4.368569 2.404874 4.800455 0.000000 2.873431 8.409622 5.482154 4.130360 5.536907 3.813643 2.428573 4.555422 4.923879 6.759433 1.390971 4.648203 2.785669 5.671443 0.000000 7.704573 2.872115 4.218086 4.780559 5.711228 3.843316 4.320383 2.425628 4.581190 5.386189 4.933371 1.392544 4.741468 2.786137 5.808065 0.000000 2.870795 8.510719 4.382346 4.801489 5.058129 3.868148 2.429383 4.649102 4.329729 5.379567 2.784624 4.423803 1.395206 6.017070 2.419701 5.650462 0.000000 9.102488 2.872864 4.607364 4.115851 5.303006 3.821322 4.942981 2.426643 4.506682 5.684204 5.454715 2.786293 5.828380 1.392879 6.660730 2.421478 6.977117 0.000000 9.596810 7.186139 2.432183 5.180768 3.224614 4.434347 5.457828 4.554388 3.099448 1.521000 6.782238 5.013638 5.443900 4.787871 7.864140 5.627094 6.739102 5.426298 0.000000 8.220928 7.688025 2.378264 5.921029 4.134233 4.735882 5.071020 4.951167 3.593971 1.517911 6.461668 4.839875 4.421124 5.770600 7.182062 5.568095 5.408955 6.399690 2.546944 0.000000 1.918816 8.880039 5.428765 4.965988 5.797061 4.331357 2.792272 5.092460 5.134637 6.555630 2.400903 4.943107 2.402094 6.371807 1.392432 6.116882 1.389218 7.327622 7.833299 6.720807 0.000000 8.861034 1.919934 4.821670 4.948304 6.011579 4.320818 5.139525 2.787363 5.025283 5.902691 5.678388 2.400455 5.790123 2.400521 6.707901 1.391081 6.808906 1.391021 5.803624 6.296487 7.206033 0.000000 8.162018 8.430638 2.075402 4.834145 2.445052 4.031649 4.567686 4.778935 2.530297 1.092111 5.895986 5.245701 4.244757 5.473647 6.762167 6.257691 5.374575 6.451978 2.158471 2.165075 6.528953 6.785827 0.000000 5.017763 7.332104 4.960667 2.415420 4.598733 2.673127 2.145392 3.335797 4.081805 6.338403 1.082043 3.957379 3.383379 4.079700 2.144456 5.064629 3.866625 5.161338 7.098146 7.126202 3.382495 5.569801 6.417186 0.000000 5.792557 5.008198 3.163887 4.039814 4.713263 2.776777 2.614981 2.154338 3.517406 4.475874 3.423593 1.082197 2.686910 3.391061 4.123636 2.136310 3.536871 3.868399 5.269854 4.570989 4.160173 3.376034 5.135460 3.955559 0.000000 5.005473 7.521766 2.343166 4.074326 3.521123 2.823862 2.157132 3.558906 2.659309 3.264418 3.391696 3.460583 1.081489 4.881944 3.866931 4.722908 2.134992 5.852357 4.633161 3.364412 3.374308 5.772304 3.400276 4.287259 2.754256 0.000000 8.654769 5.019121 4.005954 2.394655 3.762797 2.705350 4.113223 2.145616 3.330948 5.084037 4.598325 3.384550 5.237235 1.081934 5.968967 3.867976 6.481063 2.146362 4.884191 6.205251 6.777000 3.382132 5.539497 4.151182 4.285658 5.350546 0.000000 7.128080 7.597913 3.580931 0.969136 2.058247 1.934791 2.846952 3.140345 2.266907 4.572336 3.300189 4.405569 3.929560 3.458358 4.569393 5.565527 5.046980 4.845406 4.977083 5.845359 5.297498 5.731559 4.441045 3.060560 4.706251 4.208748 2.957447 0.000000 2.978645 8.946945 6.504845 4.754028 6.417424 4.666377 3.408834 5.329235 5.869388 7.802805 2.151733 5.446516 3.868027 6.316619 1.082359 6.503066 3.399748 7.252139 8.862913 8.259337 2.152916 7.323848 7.790047 2.475394 4.999059 4.949264 6.558016 5.214105 0.000000 7.766263 2.976729 4.867870 5.743895 6.571853 4.713783 4.950232 3.406110 5.399338 5.945166 5.527300 2.153198 5.144355 3.868403 6.205550 1.082281 5.870416 3.401546 6.269811 5.862265 6.352750 2.152063 6.854305 5.771658 2.462300 5.091933 4.950210 6.523468 6.882626 0.000000 2.976410 9.115329 4.800703 5.763720 5.670653 4.744038 3.408982 5.470230 4.967413 5.580385 3.866953 5.104173 2.154727 6.859815 3.400568 6.252185 1.082333 7.761621 7.026553 5.346684 2.150533 7.487449 5.547682 4.948942 4.125295 2.458512 7.369099 5.942551 4.293755 6.340326 0.000000 10.098876 2.977994 5.457871 4.744016 5.934185 4.682042 5.893624 3.407475 5.286936 6.418277 6.337073 3.868632 6.844023 2.153745 7.574139 3.401603 8.010897 1.082355 5.947412 7.212126 8.320417 2.152035 7.166530 5.921879 4.950716 6.863782 2.478140 5.409263 8.102361 4.294606 8.815701 0.000000 9.821710 6.275639 2.675249 5.397605 3.893038 4.566748 5.642053 4.313960 3.495639 2.158770 6.942630 4.597964 5.676438 4.427258 8.045250 4.967045 6.978279 4.809155 1.092883 2.790840 8.048531 5.055196 3.064125 7.224194 4.964379 4.890628 4.685770 5.378171 9.030280 5.557698 7.285622 5.305458 0.000000 10.392295 8.049438 3.383891 6.188359 4.025612 5.475792 6.429913 5.644589 4.068675 2.152290 7.771589 6.051836 6.298255 5.856354 8.805880 6.614692 7.531172 6.435889 1.093007 2.811500 8.688636 6.782652 2.516669 8.122448 6.252106 5.413653 5.914839 5.898887 9.821022 7.189834 7.711651 6.895791 1.774980 0.000000 9.763077 7.293797 2.700453 4.652103 2.714878 4.189404 5.391296 4.420773 2.880095 2.162502 6.619334 5.162827 5.618723 4.453263 7.798242 5.832156 6.966080 5.210750 1.090718 3.486465 7.935776 5.840763 2.476286 6.792036 5.548622 4.959949 4.317028 4.351788 8.738920 6.615731 7.384929 5.620983 1.779137 1.770213 0.000000 7.343051 8.116547 2.625015 5.968351 4.329787 4.721474 4.716143 5.097461 3.734294 2.164334 6.059151 4.879700 3.815147 6.119601 6.598033 5.739924 4.609480 6.832809 3.490667 1.092127 5.971332 6.652640 2.491286 6.848062 4.382070 2.734652 6.594723 5.908417 7.679826 5.953816 4.407059 7.734051 3.786888 3.807357 4.310617 0.000000 8.451586 6.854078 2.624938 6.121980 4.686954 4.863079 5.258508 4.736293 3.947365 2.158884 6.620429 4.401897 4.681354 5.491292 7.363231 4.897062 5.674315 5.902628 2.796807 1.092699 6.945090 5.622828 3.070300 7.248974 4.197136 3.682805 6.071570 6.202701 8.423409 5.082642 5.645477 6.715000 2.595769 3.164617 3.788492 1.774607 0.000000 9.094082 8.511191 3.343455 6.840711 4.809913 5.730900 6.094702 5.978589 4.469749 2.149380 7.485013 5.901919 5.408747 6.707884 8.182971 6.559990 6.327807 7.299122 2.808075 1.092588 7.667207 7.219485 2.524282 8.148599 5.653786 4.339498 7.078572 6.672465 9.262797 6.822061 6.165484 8.043951 3.152876 2.630885 3.802136 1.771190 1.773866 0.000000 C17H16Br2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4602,-1.6074,-.5811;4.9206,-2.3645,-.5564;.5,2.4659,-.4895;-.0538,.9731,2.6943;-.0519,3.3294,1.5197;-.0563,.9248,1.2754;-1.4004,.3576,.7793;1.1369,.071,.8258;.1315,2.386,.7841;.7404,3.8008,-1.0609;-2.0272,-.6087,1.5723;1.1224,-.6432,-.3731;-2.0014,.7268,-.4262;2.2916,.0474,1.6116;-3.2249,-1.1951,1.1768;2.2377,-1.3659,-.7888;-3.2051,.151,-.8339;3.4151,-.6713,1.2099;2.1345,4.2588,-.6607;.5534,3.6376,-2.5584;-3.8059,-.8079,-.028;3.378,-1.3705,.008;-.0134,4.471,-.6422;-1.5742,-.895,2.5123;.237,-.6462,-.9954;-1.5355,1.4606,-1.0696;2.3046,.5833,2.5514;-.3303,1.8682,2.9422;-3.7005,-1.9425,1.7987;2.216,-1.9208,-1.7178;-3.6647,.4487,-1.7674;4.3042,-.6886,1.8269;2.8846,3.5531,-1.0264;2.3395,5.2409,-1.0943;2.2177,4.3387,.4239;-.4557,3.2906,-2.7911;1.2711,2.9169,-2.9577;.7105,4.5969,-3.0572; 0.2188228 0.0854459 0.0704423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 632 RedAO= T EigKep= 1.20D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 8.16D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 637 637 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.70791261775 -6031.70791261798 -0.000000000227 -6031.70791262 2 6.021827392578e+03 -1.947693937961e+04 4.866643785302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT415.500S 2024-08-23T10:56:51.000 -482.83541 -482.83312 -62.48825 -62.48595 -56.30859 -56.30628 -56.30473 -56.30461 -56.30244 -56.30232 -19.19288 -19.14203 -19.13981 -10.32828 -10.27520 -10.25783 -10.24328 -10.24018 -10.20682 -10.20309 -10.19994 -10.19825 -10.19806 -10.19576 -10.19525 -10.19380 -10.19326 -10.19118 -10.18606 -10.18114 -8.69792 -8.69561 -6.52930 -6.52697 -6.51642 -6.51615 -6.51414 -6.51387 -2.64024 -2.63790 -2.63655 -2.63637 -2.63423 -2.63406 -2.62613 -2.62612 -2.62386 -2.62385 -1.13932 -1.06408 -1.04019 -0.89367 -0.88713 -0.83776 -0.81992 -0.81458 -0.77486 -0.77305 -0.76930 -0.73873 -0.71844 -0.70368 -0.65530 -0.63668 -0.63283 -0.61145 -0.59708 -0.57996 -0.56742 -0.54522 -0.52949 -0.50241 -0.49548 -0.48660 -0.48104 -0.47649 -0.47194 -0.46891 -0.45121 -0.44648 -0.44404 -0.44276 -0.42664 -0.42013 -0.41474 -0.40609 -0.40177 -0.39759 -0.38545 -0.38239 -0.37794 -0.37116 -0.36871 -0.36168 -0.35395 -0.33827 -0.32857 -0.32088 -0.31395 -0.30184 -0.29834 -0.29613 -0.27894 -0.27477 -0.25517 -0.25038 -0.04485 -0.04150 -0.03467 -0.02933 -0.02193 -0.01865 -0.01410 -0.00800 0.00326 0.00435 0.01054 0.01869 0.02487 0.02758 0.02827 0.03637 0.04035 0.04420 0.04531 0.04835 0.05221 0.05263 0.05737 0.05924 0.06853 0.07086 0.07224 0.07448 0.07771 0.08027 0.08980 0.09231 0.09319 0.09534 0.09951 0.10157 0.10385 0.10599 0.11092 0.11336 0.11619 0.11889 0.12070 0.12588 0.13060 0.13451 0.13718 0.14058 0.14516 0.14754 0.15166 0.15182 0.15687 0.15843 0.16281 0.16451 0.16803 0.16944 0.17480 0.18022 0.18087 0.18471 0.18837 0.19158 0.19447 0.19478 0.20086 0.20219 0.20452 0.20704 0.20875 0.21413 0.21557 0.21575 0.21962 0.22304 0.22585 0.22677 0.23191 0.23457 0.23715 0.23880 0.24449 0.24663 0.24795 0.24999 0.25348 0.25781 0.26162 0.26343 0.26613 0.26912 0.26998 0.27377 0.28043 0.28355 0.28394 0.29101 0.29563 0.29696 0.30146 0.30555 0.30974 0.31338 0.32113 0.32554 0.33071 0.33958 0.34394 0.34896 0.35423 0.35887 0.36268 0.36760 0.37581 0.37928 0.38048 0.39642 0.40564 0.41114 0.41268 0.41689 0.42236 0.42807 0.43177 0.43789 0.43850 0.44266 0.45503 0.45532 0.46989 0.47097 0.48001 0.48667 0.49471 0.49862 0.50190 0.50500 0.51588 0.52313 0.52626 0.53057 0.53239 0.54102 0.55216 0.55706 0.55821 0.56798 0.57215 0.57885 0.58126 0.58481 0.59398 0.59533 0.60042 0.60258 0.60525 0.61027 0.61294 0.62473 0.63122 0.63162 0.63848 0.64243 0.64519 0.65637 0.66334 0.66772 0.67076 0.67411 0.67671 0.68368 0.68794 0.69306 0.69577 0.69876 0.70328 0.70705 0.71462 0.71860 0.72097 0.72331 0.73084 0.73480 0.73777 0.74117 0.75024 0.75642 0.76059 0.76195 0.76903 0.77462 0.78488 0.79067 0.79766 0.79878 0.81284 0.82284 0.82888 0.83539 0.84166 0.85306 0.85893 0.86551 0.87435 0.87847 0.88890 0.89449 0.90241 0.90400 0.91248 0.91567 0.92762 0.94067 0.94569 0.95672 0.98006 0.98971 0.99471 1.00442 1.00542 1.02188 1.02566 1.03371 1.04611 1.06555 1.06734 1.07353 1.08086 1.08177 1.09441 1.10226 1.10504 1.11216 1.12917 1.14242 1.15624 1.16090 1.17140 1.18210 1.20628 1.21989 1.23049 1.23632 1.24785 1.25379 1.25739 1.27196 1.28606 1.30348 1.30759 1.33218 1.33723 1.34366 1.36890 1.37606 1.41160 1.42036 1.42936 1.44322 1.45517 1.46628 1.47198 1.48017 1.49210 1.50816 1.51068 1.51499 1.52833 1.53347 1.53879 1.54317 1.54549 1.54890 1.56433 1.56832 1.57323 1.58321 1.58807 1.59406 1.59866 1.60588 1.61310 1.61740 1.62126 1.64029 1.64187 1.66094 1.67148 1.67420 1.67950 1.69238 1.69538 1.71095 1.72935 1.74544 1.75927 1.76723 1.77391 1.77511 1.77949 1.79533 1.80514 1.81862 1.82885 1.83806 1.84491 1.85430 1.87983 1.89502 1.90311 1.91043 1.91525 1.92431 1.92739 1.92826 1.94427 1.95506 1.95994 1.96730 1.97089 1.97888 1.98391 1.98753 1.98931 2.00357 2.00995 2.02905 2.03116 2.04820 2.05533 2.06200 2.07292 2.08111 2.09777 2.10171 2.10843 2.11591 2.12589 2.14618 2.15304 2.16098 2.16636 2.19521 2.21535 2.22951 2.25926 2.27811 2.27930 2.29562 2.30002 2.30489 2.34446 2.35332 2.35685 2.36995 2.37173 2.38325 2.41275 2.42227 2.42855 2.43949 2.46150 2.47341 2.48530 2.48688 2.51028 2.51563 2.55224 2.57964 2.59284 2.61643 2.62655 2.63488 2.64946 2.65746 2.66147 2.66760 2.68907 2.69838 2.70200 2.70732 2.71070 2.71527 2.71971 2.72780 2.73089 2.73350 2.75206 2.75900 2.77425 2.79054 2.80401 2.80868 2.81316 2.82224 2.82609 2.84052 2.85866 2.86274 2.87515 2.88801 2.90775 2.92707 2.93123 2.93434 2.93876 2.94411 2.96215 2.98586 2.98786 2.99703 3.02772 3.04696 3.07159 3.08457 3.10232 3.11869 3.12647 3.14880 3.15764 3.17670 3.20765 3.21254 3.22901 3.23900 3.28290 3.33461 3.35836 3.38119 3.39617 3.40340 3.41896 3.44705 3.47278 3.50710 3.51036 3.59342 3.60427 3.61307 3.66985 3.68007 3.72214 3.77088 3.77631 3.78389 3.82161 3.83804 3.84577 3.91284 3.96710 3.98802 3.99736 4.10746 4.12950 4.13380 4.14141 4.14408 4.14895 4.16076 4.16592 4.19229 4.19659 4.20249 4.22010 4.22250 4.26289 4.31573 4.36571 4.37702 4.38397 4.57306 4.57496 4.84033 4.84485 5.11082 5.12839 5.18130 5.24697 5.37114 5.48837 5.60670 5.73306 5.89802 6.75628 6.76561 7.56046 7.56384 7.67564 7.68292 7.73541 7.74640 23.53457 23.58067 23.76702 23.79863 23.89018 23.92590 23.92830 23.95595 23.96048 23.96871 23.98087 24.05346 24.06116 24.08689 24.09375 24.17230 24.17692 48.01235 48.01994 49.92130 49.97306 50.03730 289.75791 289.76127 289.87452 289.88241 289.95784 289.96882 1020.821821020 .83134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.125558 -0.138027 0.193356 -0.199291 -0.225381 0.122073 0.853160 0.219403 -0.391681 -0.013809 -0.302257 0.092799 -0.435861 -0.179133 -0.697862 -0.756523 -0.274708 -0.580190 -0.374234 -0.535537 0.546790 0.693225 0.175661 0.146835 0.149976 0.136077 0.147814 0.229810 0.148015 0.143998 0.140565 0.145740 0.159478 0.150413 0.171232 0.144685 0.164273 0.154671 -0.00000 0.5269 2.7887 -1.9295 3.4318 -167.4514 -150.9283 -150.9447 5.8166 1.4093 -9.5652 -11.0099 5.5132 5.4967 5.8166 1.4093 -9.5652 8.5296 -53.2232 -32.4194 4.7255 -8.0211 6.6620 -4.7265 -28.1021 -46.0322 8.7426 -9613.8851 -3996.1961 -1493.8568 -35.0566 87.9258 23.2376 -80.2696 11.8601 80.2610 -2240.7208 -1746.9424 -903.1840 10.6313 -38.5127 -15.1950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Bromopropylate CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7079126 RMSD=2.632e-09 Dipole=-0.0099982,0.9800041,0.9287047 Quadrupole=-8.7792983,2.7701033,6.009195,-2.5251301,2.4691633,6.90815 PG=C01 [X(C17H16Br2O3)] 0 5.2264923983 -2.2096304396 -0.1618108005 0 -5.1420000673 -1.7062670399 0.5980703589 0 -0.1390558206 2.5100093026 0.8677920437 0 -0.0006245008 1.4845087587 -2.5381536166 0 0.3858976511 3.6084003802 -1.0308782242 0 0.0904560641 1.2123535249 -1.1477557923 0 1.3784443012 0.4172066603 -0.8593736129 0 -1.1719093856 0.4470575942 -0.7286611618 0 0.1296324164 2.5892440934 -0.4305355565 0 -0.1631196597 3.7567057854 1.6497660353 0 1.8183003022 -0.4794068941 -1.8382813654 0 -1.1712196788 -0.444458698 0.3451366241 0 2.102072075 0.5163341332 0.3310494477 0 -2.3696441569 0.6864016649 -1.4065350522 0 2.9522702707 -1.2599691132 -1.6391940534 0 -2.3416178538 -1.0852035491 0.7436255716 0 3.2441480945 -0.2564910313 0.5431885105 0 -3.548447922 0.05274477 -1.0205147105 0 -1.5085374159 4.4356356842 1.4439823919 0 0.1005653292 3.3373913108 3.0845831195 0 3.6584029264 -1.1406437778 -0.4450396117 0 -3.5233191376 -0.8272170248 0.0565069566 0 0.6425589752 4.3896929848 1.2717256928 0 1.2697334643 -0.5569961019 -2.7677286625 0 -0.2542743128 -0.6517501322 0.8812263273 0 1.7808108442 1.1894682561 1.1141844967 0 -2.3749134584 1.361982944 -2.2516052908 0 0.3739945251 2.368028537 -2.6733504589 0 3.282717774 -1.9509577456 -2.4039423281 0 -2.3309067128 -1.7786388146 1.5745074777 0 3.8003340558 -0.1673836436 1.4673971824 0 -4.471408405 0.2398053256 -1.5540348572 0 -2.3187697785 3.7758077048 1.7642055313 0 -1.5531769153 5.3541776422 2.0347050061 0 -1.6528762076 4.6956136257 0.3945806209 0 1.0685216273 2.8397900002 3.1751080516 0 -0.6773649356 2.653669136 3.4329208305 0 0.1047090962 4.2174787724 3.7320225671 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2265,-2.2096,-.1618;-5.142,-1.7063,.5981;-.1391,2.51,.8678;-.0006,1.4845,-2.5382;.3859,3.6084,-1.0309;.0905,1.2124,-1.1478;1.3784,.4172,-.8594;-1.1719,.4471,-.7287;.1296,2.5892,-.4305;-.1631,3.7567,1.6498;1.8183,-.4794,-1.8383;-1.1712,-.4445,.3451;2.1021,.5163,.331;-2.3696,.6864,-1.4065;2.9523,-1.26,-1.6392;-2.3416,-1.0852,.7436;3.2441,-.2565,.5432;-3.5484,.0527,-1.0205;-1.5085,4.4356,1.444;.1006,3.3374,3.0846;3.6584,-1.1406,-.445;-3.5233,-.8272,.0565;.6426,4.3897,1.2717;1.2697,-.557,-2.7677;-.2543,-.6518,.8812;1.7808,1.1895,1.1142;-2.3749,1.362,-2.2516;.374,2.368,-2.6734;3.2827,-1.951,-2.4039;-2.3309,-1.7786,1.5745;3.8003,-.1674,1.4674;-4.4714,.2398,-1.554;-2.3188,3.7758,1.7642;-1.5532,5.3542,2.0347;-1.6529,4.6956,.3946;1.0685,2.8398,3.1751;-.6774,2.6537,3.4329;.1047,4.2175,3.732; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Bromopropylate CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 658 A 632 A 632 1036 658 106 106 2556.8051816958 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448925797 0.000000 10.408479 0.000000 7.219708 6.548220 0.000000 6.827622 6.815475 3.559674 0.000000 7.618144 7.839440 2.255435 2.632906 0.000000 6.249874 6.240581 2.408115 1.419708 2.417020 0.000000 4.711087 7.010669 3.108976 2.420592 3.346383 1.540888 0.000000 6.951177 4.707297 2.805569 2.392170 3.537257 1.534563 2.553876 0.000000 7.005669 6.877467 1.328204 2.383162 1.210274 1.552987 2.541885 2.524253 0.000000 8.241778 7.465881 1.471841 4.767385 2.740304 3.790008 4.452466 4.198612 2.403399 0.000000 4.173727 7.475746 4.482263 2.766816 4.406115 2.514821 1.398445 3.321287 3.774913 5.834137 0.000000 6.656091 4.174115 3.172919 3.661225 4.554525 2.562339 2.948576 1.395652 3.390757 4.513104 3.702130 0.000000 4.175619 7.582073 3.047210 3.686600 3.789588 2.591893 1.396628 3.441909 2.960994 4.167747 2.403752 3.411416 0.000000 8.224210 4.174837 3.670645 2.744046 4.033882 2.528969 3.797370 1.396913 3.289342 4.861738 4.368569 2.404874 4.800455 0.000000 2.873431 8.409622 5.482154 4.130360 5.536907 3.813643 2.428573 4.555422 4.923879 6.759433 1.390971 4.648203 2.785669 5.671443 0.000000 7.704573 2.872115 4.218086 4.780559 5.711228 3.843316 4.320383 2.425628 4.581190 5.386189 4.933371 1.392544 4.741468 2.786137 5.808065 0.000000 2.870795 8.510719 4.382346 4.801489 5.058129 3.868148 2.429383 4.649102 4.329729 5.379567 2.784624 4.423803 1.395206 6.017070 2.419701 5.650462 0.000000 9.102488 2.872864 4.607364 4.115851 5.303006 3.821322 4.942981 2.426643 4.506682 5.684204 5.454715 2.786293 5.828380 1.392879 6.660730 2.421478 6.977117 0.000000 9.596810 7.186139 2.432183 5.180768 3.224614 4.434347 5.457828 4.554388 3.099448 1.521000 6.782238 5.013638 5.443900 4.787871 7.864140 5.627094 6.739102 5.426298 0.000000 8.220928 7.688025 2.378264 5.921029 4.134233 4.735882 5.071020 4.951167 3.593971 1.517911 6.461668 4.839875 4.421124 5.770600 7.182062 5.568095 5.408955 6.399690 2.546944 0.000000 1.918816 8.880039 5.428765 4.965988 5.797061 4.331357 2.792272 5.092460 5.134637 6.555630 2.400903 4.943107 2.402094 6.371807 1.392432 6.116882 1.389218 7.327622 7.833299 6.720807 0.000000 8.861034 1.919934 4.821670 4.948304 6.011579 4.320818 5.139525 2.787363 5.025283 5.902691 5.678388 2.400455 5.790123 2.400521 6.707901 1.391081 6.808906 1.391021 5.803624 6.296487 7.206033 0.000000 8.162018 8.430638 2.075402 4.834145 2.445052 4.031649 4.567686 4.778935 2.530297 1.092111 5.895986 5.245701 4.244757 5.473647 6.762167 6.257691 5.374575 6.451978 2.158471 2.165075 6.528953 6.785827 0.000000 5.017763 7.332104 4.960667 2.415420 4.598733 2.673127 2.145392 3.335797 4.081805 6.338403 1.082043 3.957379 3.383379 4.079700 2.144456 5.064629 3.866625 5.161338 7.098146 7.126202 3.382495 5.569801 6.417186 0.000000 5.792557 5.008198 3.163887 4.039814 4.713263 2.776777 2.614981 2.154338 3.517406 4.475874 3.423593 1.082197 2.686910 3.391061 4.123636 2.136310 3.536871 3.868399 5.269854 4.570989 4.160173 3.376034 5.135460 3.955559 0.000000 5.005473 7.521766 2.343166 4.074326 3.521123 2.823862 2.157132 3.558906 2.659309 3.264418 3.391696 3.460583 1.081489 4.881944 3.866931 4.722908 2.134992 5.852357 4.633161 3.364412 3.374308 5.772304 3.400276 4.287259 2.754256 0.000000 8.654769 5.019121 4.005954 2.394655 3.762797 2.705350 4.113223 2.145616 3.330948 5.084037 4.598325 3.384550 5.237235 1.081934 5.968967 3.867976 6.481063 2.146362 4.884191 6.205251 6.777000 3.382132 5.539497 4.151182 4.285658 5.350546 0.000000 7.128080 7.597913 3.580931 0.969136 2.058247 1.934791 2.846952 3.140345 2.266907 4.572336 3.300189 4.405569 3.929560 3.458358 4.569393 5.565527 5.046980 4.845406 4.977083 5.845359 5.297498 5.731559 4.441045 3.060560 4.706251 4.208748 2.957447 0.000000 2.978645 8.946945 6.504845 4.754028 6.417424 4.666377 3.408834 5.329235 5.869388 7.802805 2.151733 5.446516 3.868027 6.316619 1.082359 6.503066 3.399748 7.252139 8.862913 8.259337 2.152916 7.323848 7.790047 2.475394 4.999059 4.949264 6.558016 5.214105 0.000000 7.766263 2.976729 4.867870 5.743895 6.571853 4.713783 4.950232 3.406110 5.399338 5.945166 5.527300 2.153198 5.144355 3.868403 6.205550 1.082281 5.870416 3.401546 6.269811 5.862265 6.352750 2.152063 6.854305 5.771658 2.462300 5.091933 4.950210 6.523468 6.882626 0.000000 2.976410 9.115329 4.800703 5.763720 5.670653 4.744038 3.408982 5.470230 4.967413 5.580385 3.866953 5.104173 2.154727 6.859815 3.400568 6.252185 1.082333 7.761621 7.026553 5.346684 2.150533 7.487449 5.547682 4.948942 4.125295 2.458512 7.369099 5.942551 4.293755 6.340326 0.000000 10.098876 2.977994 5.457871 4.744016 5.934185 4.682042 5.893624 3.407475 5.286936 6.418277 6.337073 3.868632 6.844023 2.153745 7.574139 3.401603 8.010897 1.082355 5.947412 7.212126 8.320417 2.152035 7.166530 5.921879 4.950716 6.863782 2.478140 5.409263 8.102361 4.294606 8.815701 0.000000 9.821710 6.275639 2.675249 5.397605 3.893038 4.566748 5.642053 4.313960 3.495639 2.158770 6.942630 4.597964 5.676438 4.427258 8.045250 4.967045 6.978279 4.809155 1.092883 2.790840 8.048531 5.055196 3.064125 7.224194 4.964379 4.890628 4.685770 5.378171 9.030280 5.557698 7.285622 5.305458 0.000000 10.392295 8.049438 3.383891 6.188359 4.025612 5.475792 6.429913 5.644589 4.068675 2.152290 7.771589 6.051836 6.298255 5.856354 8.805880 6.614692 7.531172 6.435889 1.093007 2.811500 8.688636 6.782652 2.516669 8.122448 6.252106 5.413653 5.914839 5.898887 9.821022 7.189834 7.711651 6.895791 1.774980 0.000000 9.763077 7.293797 2.700453 4.652103 2.714878 4.189404 5.391296 4.420773 2.880095 2.162502 6.619334 5.162827 5.618723 4.453263 7.798242 5.832156 6.966080 5.210750 1.090718 3.486465 7.935776 5.840763 2.476286 6.792036 5.548622 4.959949 4.317028 4.351788 8.738920 6.615731 7.384929 5.620983 1.779137 1.770213 0.000000 7.343051 8.116547 2.625015 5.968351 4.329787 4.721474 4.716143 5.097461 3.734294 2.164334 6.059151 4.879700 3.815147 6.119601 6.598033 5.739924 4.609480 6.832809 3.490667 1.092127 5.971332 6.652640 2.491286 6.848062 4.382070 2.734652 6.594723 5.908417 7.679826 5.953816 4.407059 7.734051 3.786888 3.807357 4.310617 0.000000 8.451586 6.854078 2.624938 6.121980 4.686954 4.863079 5.258508 4.736293 3.947365 2.158884 6.620429 4.401897 4.681354 5.491292 7.363231 4.897062 5.674315 5.902628 2.796807 1.092699 6.945090 5.622828 3.070300 7.248974 4.197136 3.682805 6.071570 6.202701 8.423409 5.082642 5.645477 6.715000 2.595769 3.164617 3.788492 1.774607 0.000000 9.094082 8.511191 3.343455 6.840711 4.809913 5.730900 6.094702 5.978589 4.469749 2.149380 7.485013 5.901919 5.408747 6.707884 8.182971 6.559990 6.327807 7.299122 2.808075 1.092588 7.667207 7.219485 2.524282 8.148599 5.653786 4.339498 7.078572 6.672465 9.262797 6.822061 6.165484 8.043951 3.152876 2.630885 3.802136 1.771190 1.773866 0.000000 C17H16Br2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4602,-1.6074,-.5811;4.9206,-2.3645,-.5564;.5,2.4659,-.4895;-.0538,.9731,2.6943;-.0519,3.3294,1.5197;-.0563,.9248,1.2754;-1.4004,.3576,.7793;1.1369,.071,.8258;.1315,2.386,.7841;.7404,3.8008,-1.0609;-2.0272,-.6087,1.5723;1.1224,-.6432,-.3731;-2.0014,.7268,-.4262;2.2916,.0474,1.6116;-3.2249,-1.1951,1.1768;2.2377,-1.3659,-.7888;-3.2051,.151,-.8339;3.4151,-.6713,1.2099;2.1345,4.2588,-.6607;.5534,3.6376,-2.5584;-3.8059,-.8079,-.028;3.378,-1.3705,.008;-.0134,4.471,-.6422;-1.5742,-.895,2.5123;.237,-.6462,-.9954;-1.5355,1.4606,-1.0696;2.3046,.5833,2.5514;-.3303,1.8682,2.9422;-3.7005,-1.9425,1.7987;2.216,-1.9208,-1.7178;-3.6647,.4487,-1.7674;4.3042,-.6886,1.8269;2.8846,3.5531,-1.0264;2.3395,5.2409,-1.0943;2.2177,4.3387,.4239;-.4557,3.2906,-2.7911;1.2711,2.9169,-2.9577;.7105,4.5969,-3.0572; 0.2188228 0.0854459 0.0704423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 632 RedAO= T EigKep= 1.20D-06 NBF= 632 NBsUse= 628 1.00D-06 EigRej= 8.16D-07 NBFU= 628 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 637 637 637 637 637 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.70791261775 -6031.70791262 1 6.021827392638e+03 -1.947693937987e+04 4.866643785493e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548868988 LenY= 7548435366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9008 252.99 0.0049 0.000 104 107 -0.15832 104 109 -0.11520 105 107 0.35277 106 107 0.15631 106 108 0.45034 106 109 0.19512 106 110 -0.14420 -6031.52780991 2 Singlet-A 4.9585 250.04 0.0128 0.000 103 108 0.22076 103 109 -0.12175 104 107 0.13131 105 107 0.38059 105 108 -0.21686 105 109 -0.14334 105 110 -0.11255 106 107 -0.36094 106 108 -0.11320 106 110 0.16522 3 Singlet-A 5.0448 245.76 0.1228 0.000 104 107 0.14854 105 107 0.24782 106 107 0.51736 106 108 -0.21319 106 109 -0.19983 106 112 0.10330 4 Singlet-A 5.1980 238.52 0.1055 0.000 105 107 -0.29584 105 108 -0.30069 105 109 -0.30696 105 111 0.12616 106 107 0.10448 106 108 0.31667 106 109 -0.18615 106 110 0.12937 5 Singlet-A 5.2239 237.34 0.0075 0.000 105 108 -0.29681 105 109 -0.11241 106 108 -0.29139 106 109 0.34894 106 110 -0.27643 106 112 0.20560 6 Singlet-A 5.2479 236.26 0.0348 0.000 105 111 -0.10090 105 112 0.16646 106 107 -0.12711 106 108 0.11337 106 109 -0.22303 106 110 -0.12962 106 111 0.24571 106 112 0.51177 106 113 -0.11041 7 Singlet-A 5.2900 234.37 0.0190 0.000 105 108 0.23368 105 111 0.55980 105 112 -0.17177 105 114 -0.10220 106 111 -0.13153 106 112 0.19481 8 Singlet-A 5.3861 230.19 0.1033 0.000 103 108 0.12067 105 107 -0.11709 105 108 0.34285 105 109 -0.31543 105 110 -0.11717 105 111 -0.15090 106 109 0.29233 106 110 0.26567 106 111 0.13038 106 112 0.12813 9 Singlet-A 5.4761 226.41 0.0328 0.000 103 108 -0.11603 104 107 0.18152 105 108 -0.20888 105 109 0.23348 105 110 0.30514 106 109 0.27380 106 110 0.31020 106 112 0.15545 106 113 0.11068 10 Singlet-A 5.5460 223.56 0.0401 0.000 103 107 -0.18385 104 107 -0.10530 105 107 0.11373 105 109 -0.35343 105 110 0.51988 106 113 -0.11225 PT16092.400S 2024-08-23T11:32:05.000 -482.83541 -482.83312 -62.48825 -62.48595 -56.30859 -56.30628 -56.30473 -56.30461 -56.30244 -56.30232 -19.19288 -19.14203 -19.13981 -10.32828 -10.27520 -10.25783 -10.24328 -10.24018 -10.20682 -10.20309 -10.19994 -10.19825 -10.19806 -10.19576 -10.19525 -10.19380 -10.19326 -10.19118 -10.18606 -10.18114 -8.69792 -8.69561 -6.52930 -6.52697 -6.51642 -6.51615 -6.51414 -6.51387 -2.64024 -2.63790 -2.63655 -2.63637 -2.63423 -2.63406 -2.62613 -2.62612 -2.62386 -2.62385 -1.13932 -1.06408 -1.04019 -0.89367 -0.88713 -0.83776 -0.81992 -0.81458 -0.77486 -0.77305 -0.76930 -0.73873 -0.71844 -0.70368 -0.65530 -0.63668 -0.63283 -0.61145 -0.59708 -0.57996 -0.56742 -0.54522 -0.52949 -0.50241 -0.49548 -0.48660 -0.48104 -0.47649 -0.47194 -0.46891 -0.45121 -0.44648 -0.44404 -0.44276 -0.42664 -0.42013 -0.41474 -0.40609 -0.40177 -0.39759 -0.38545 -0.38239 -0.37794 -0.37116 -0.36871 -0.36168 -0.35395 -0.33827 -0.32857 -0.32088 -0.31395 -0.30184 -0.29834 -0.29613 -0.27894 -0.27477 -0.25517 -0.25038 -0.04485 -0.04150 -0.03467 -0.02933 -0.02193 -0.01865 -0.01410 -0.00800 0.00326 0.00435 0.01054 0.01869 0.02487 0.02758 0.02827 0.03637 0.04035 0.04420 0.04531 0.04835 0.05221 0.05263 0.05737 0.05924 0.06853 0.07086 0.07224 0.07448 0.07771 0.08027 0.08980 0.09231 0.09319 0.09534 0.09951 0.10157 0.10385 0.10599 0.11092 0.11336 0.11619 0.11889 0.12070 0.12588 0.13060 0.13451 0.13718 0.14058 0.14516 0.14754 0.15166 0.15182 0.15687 0.15843 0.16281 0.16451 0.16803 0.16944 0.17480 0.18022 0.18087 0.18471 0.18837 0.19158 0.19447 0.19478 0.20086 0.20219 0.20452 0.20704 0.20875 0.21413 0.21557 0.21575 0.21962 0.22304 0.22585 0.22677 0.23191 0.23457 0.23715 0.23880 0.24449 0.24663 0.24795 0.24999 0.25348 0.25781 0.26162 0.26343 0.26613 0.26912 0.26998 0.27377 0.28043 0.28355 0.28394 0.29101 0.29563 0.29696 0.30146 0.30555 0.30974 0.31338 0.32113 0.32554 0.33071 0.33958 0.34394 0.34896 0.35423 0.35887 0.36268 0.36760 0.37581 0.37928 0.38048 0.39642 0.40564 0.41114 0.41268 0.41689 0.42236 0.42807 0.43177 0.43789 0.43850 0.44266 0.45503 0.45532 0.46989 0.47097 0.48001 0.48667 0.49471 0.49862 0.50190 0.50500 0.51588 0.52313 0.52626 0.53057 0.53239 0.54102 0.55216 0.55706 0.55821 0.56798 0.57215 0.57885 0.58126 0.58481 0.59398 0.59533 0.60042 0.60258 0.60525 0.61027 0.61294 0.62473 0.63122 0.63162 0.63848 0.64243 0.64519 0.65637 0.66334 0.66772 0.67076 0.67411 0.67671 0.68368 0.68794 0.69306 0.69577 0.69876 0.70328 0.70705 0.71462 0.71860 0.72097 0.72331 0.73084 0.73480 0.73777 0.74117 0.75024 0.75642 0.76059 0.76195 0.76903 0.77462 0.78488 0.79067 0.79766 0.79878 0.81284 0.82284 0.82888 0.83539 0.84166 0.85306 0.85893 0.86551 0.87435 0.87847 0.88890 0.89449 0.90241 0.90400 0.91248 0.91567 0.92762 0.94067 0.94569 0.95672 0.98006 0.98971 0.99471 1.00442 1.00542 1.02188 1.02566 1.03371 1.04611 1.06555 1.06734 1.07353 1.08086 1.08177 1.09441 1.10226 1.10504 1.11216 1.12917 1.14242 1.15624 1.16090 1.17140 1.18210 1.20628 1.21989 1.23049 1.23632 1.24785 1.25379 1.25739 1.27196 1.28606 1.30348 1.30759 1.33218 1.33723 1.34366 1.36890 1.37606 1.41160 1.42036 1.42936 1.44322 1.45517 1.46628 1.47198 1.48017 1.49210 1.50816 1.51068 1.51499 1.52833 1.53347 1.53879 1.54317 1.54549 1.54890 1.56433 1.56832 1.57323 1.58321 1.58807 1.59406 1.59866 1.60588 1.61310 1.61740 1.62126 1.64029 1.64187 1.66094 1.67148 1.67420 1.67950 1.69238 1.69538 1.71095 1.72935 1.74544 1.75927 1.76723 1.77391 1.77511 1.77949 1.79533 1.80514 1.81862 1.82885 1.83806 1.84491 1.85430 1.87983 1.89502 1.90311 1.91043 1.91525 1.92431 1.92739 1.92826 1.94427 1.95506 1.95994 1.96730 1.97089 1.97888 1.98391 1.98753 1.98931 2.00357 2.00995 2.02905 2.03116 2.04820 2.05533 2.06200 2.07292 2.08111 2.09777 2.10171 2.10843 2.11591 2.12589 2.14618 2.15304 2.16098 2.16636 2.19521 2.21535 2.22951 2.25926 2.27811 2.27930 2.29562 2.30002 2.30489 2.34446 2.35332 2.35685 2.36995 2.37173 2.38325 2.41275 2.42227 2.42855 2.43949 2.46150 2.47341 2.48530 2.48688 2.51028 2.51563 2.55224 2.57964 2.59284 2.61643 2.62655 2.63488 2.64946 2.65746 2.66147 2.66760 2.68907 2.69838 2.70200 2.70732 2.71070 2.71527 2.71971 2.72780 2.73089 2.73350 2.75206 2.75900 2.77425 2.79054 2.80401 2.80868 2.81316 2.82224 2.82609 2.84052 2.85866 2.86274 2.87515 2.88801 2.90775 2.92707 2.93123 2.93434 2.93876 2.94411 2.96215 2.98586 2.98786 2.99703 3.02772 3.04696 3.07159 3.08457 3.10232 3.11869 3.12647 3.14880 3.15764 3.17670 3.20765 3.21254 3.22901 3.23900 3.28290 3.33461 3.35836 3.38119 3.39617 3.40340 3.41896 3.44705 3.47278 3.50710 3.51036 3.59342 3.60427 3.61307 3.66985 3.68007 3.72214 3.77088 3.77631 3.78389 3.82161 3.83804 3.84577 3.91284 3.96710 3.98802 3.99736 4.10746 4.12950 4.13380 4.14141 4.14408 4.14895 4.16076 4.16592 4.19229 4.19659 4.20249 4.22010 4.22250 4.26289 4.31573 4.36571 4.37702 4.38397 4.57306 4.57496 4.84033 4.84485 5.11082 5.12839 5.18130 5.24697 5.37114 5.48837 5.60670 5.73306 5.89802 6.75628 6.76561 7.56046 7.56384 7.67564 7.68292 7.73541 7.74640 23.53457 23.58067 23.76702 23.79863 23.89018 23.92590 23.92830 23.95595 23.96048 23.96871 23.98087 24.05346 24.06116 24.08689 24.09375 24.17230 24.17692 48.01235 48.01994 49.92130 49.97306 50.03730 289.75791 289.76127 289.87452 289.88241 289.95784 289.96882 1020.821821020 .83134 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.125558 -0.138027 0.193357 -0.199291 -0.225381 0.122073 0.853160 0.219403 -0.391681 -0.013809 -0.302257 0.092799 -0.435861 -0.179133 -0.697862 -0.756523 -0.274708 -0.580190 -0.374234 -0.535537 0.546790 0.693225 0.175661 0.146835 0.149976 0.136077 0.147814 0.229810 0.148015 0.143998 0.140565 0.145740 0.159478 0.150413 0.171232 0.144685 0.164273 0.154671 -0.00000 0.5269 2.7887 -1.9295 3.4318 -167.4514 -150.9283 -150.9447 5.8166 1.4093 -9.5652 -11.0099 5.5132 5.4967 5.8166 1.4093 -9.5652 8.5296 -53.2232 -32.4194 4.7255 -8.0211 6.6620 -4.7265 -28.1021 -46.0322 8.7426 -9613.8853 -3996.1962 -1493.8568 -35.0564 87.9258 23.2376 -80.2696 11.8601 80.2610 -2240.7209 -1746.9424 -903.1840 10.6313 -38.5127 -15.1950 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum BromopropylateCONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7079126 RMSD=5.133e-09 PG=C01 [X(C17H16Br2O3)] 0 5.2264923983 -2.2096304396 -0.1618108005 0 -5.1420000673 -1.7062670399 0.5980703589 0 -0.1390558206 2.5100093026 0.8677920437 0 -0.0006245008 1.4845087587 -2.5381536166 0 0.3858976511 3.6084003802 -1.0308782242 0 0.0904560641 1.2123535249 -1.1477557923 0 1.3784443012 0.4172066603 -0.8593736129 0 -1.1719093856 0.4470575942 -0.7286611618 0 0.1296324164 2.5892440934 -0.4305355565 0 -0.1631196597 3.7567057854 1.6497660353 0 1.8183003022 -0.4794068941 -1.8382813654 0 -1.1712196788 -0.444458698 0.3451366241 0 2.102072075 0.5163341332 0.3310494477 0 -2.3696441569 0.6864016649 -1.4065350522 0 2.9522702707 -1.2599691132 -1.6391940534 0 -2.3416178538 -1.0852035491 0.7436255716 0 3.2441480945 -0.2564910313 0.5431885105 0 -3.548447922 0.05274477 -1.0205147105 0 -1.5085374159 4.4356356842 1.4439823919 0 0.1005653292 3.3373913108 3.0845831195 0 3.6584029264 -1.1406437778 -0.4450396117 0 -3.5233191376 -0.8272170248 0.0565069566 0 0.6425589752 4.3896929848 1.2717256928 0 1.2697334643 -0.5569961019 -2.7677286625 0 -0.2542743128 -0.6517501322 0.8812263273 0 1.7808108442 1.1894682561 1.1141844967 0 -2.3749134584 1.361982944 -2.2516052908 0 0.3739945251 2.368028537 -2.6733504589 0 3.282717774 -1.9509577456 -2.4039423281 0 -2.3309067128 -1.7786388146 1.5745074777 0 3.8003340558 -0.1673836436 1.4673971824 0 -4.471408405 0.2398053256 -1.5540348572 0 -2.3187697785 3.7758077048 1.7642055313 0 -1.5531769153 5.3541776422 2.0347050061 0 -1.6528762076 4.6956136257 0.3945806209 0 1.0685216273 2.8397900002 3.1751080516 0 -0.6773649356 2.653669136 3.4329208305 0 0.1047090962 4.2174787724 3.7320225671 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H16Br2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2265,-2.2096,-.1618;-5.142,-1.7063,.5981;-.1391,2.51,.8678;-.0006,1.4845,-2.5382;.3859,3.6084,-1.0309;.0905,1.2124,-1.1478;1.3784,.4172,-.8594;-1.1719,.4471,-.7287;.1296,2.5892,-.4305;-.1631,3.7567,1.6498;1.8183,-.4794,-1.8383;-1.1712,-.4445,.3451;2.1021,.5163,.331;-2.3696,.6864,-1.4065;2.9523,-1.26,-1.6392;-2.3416,-1.0852,.7436;3.2441,-.2565,.5432;-3.5484,.0527,-1.0205;-1.5085,4.4356,1.444;.1006,3.3374,3.0846;3.6584,-1.1406,-.445;-3.5233,-.8272,.0565;.6426,4.3897,1.2717;1.2697,-.557,-2.7677;-.2543,-.6518,.8812;1.7808,1.1895,1.1142;-2.3749,1.362,-2.2516;.374,2.368,-2.6734;3.2827,-1.951,-2.4039;-2.3309,-1.7786,1.5745;3.8003,-.1674,1.4674;-4.4714,.2398,-1.554;-2.3188,3.7758,1.7642;-1.5532,5.3542,2.0347;-1.6529,4.6956,.3946;1.0685,2.8398,3.1751;-.6774,2.6537,3.4329;.1047,4.2175,3.732; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bromopropylate CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 79 79 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1190 A 1054 A 1054 1568 1190 106 106 2556.8051816958 38 38 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0448925797 0.000000 10.408479 0.000000 7.219708 6.548220 0.000000 6.827622 6.815475 3.559674 0.000000 7.618144 7.839440 2.255435 2.632906 0.000000 6.249874 6.240581 2.408115 1.419708 2.417020 0.000000 4.711087 7.010669 3.108976 2.420592 3.346383 1.540888 0.000000 6.951177 4.707297 2.805569 2.392170 3.537257 1.534563 2.553876 0.000000 7.005669 6.877467 1.328204 2.383162 1.210274 1.552987 2.541885 2.524253 0.000000 8.241778 7.465881 1.471841 4.767385 2.740304 3.790008 4.452466 4.198612 2.403399 0.000000 4.173727 7.475746 4.482263 2.766816 4.406115 2.514821 1.398445 3.321287 3.774913 5.834137 0.000000 6.656091 4.174115 3.172919 3.661225 4.554525 2.562339 2.948576 1.395652 3.390757 4.513104 3.702130 0.000000 4.175619 7.582073 3.047210 3.686600 3.789588 2.591893 1.396628 3.441909 2.960994 4.167747 2.403752 3.411416 0.000000 8.224210 4.174837 3.670645 2.744046 4.033882 2.528969 3.797370 1.396913 3.289342 4.861738 4.368569 2.404874 4.800455 0.000000 2.873431 8.409622 5.482154 4.130360 5.536907 3.813643 2.428573 4.555422 4.923879 6.759433 1.390971 4.648203 2.785669 5.671443 0.000000 7.704573 2.872115 4.218086 4.780559 5.711228 3.843316 4.320383 2.425628 4.581190 5.386189 4.933371 1.392544 4.741468 2.786137 5.808065 0.000000 2.870795 8.510719 4.382346 4.801489 5.058129 3.868148 2.429383 4.649102 4.329729 5.379567 2.784624 4.423803 1.395206 6.017070 2.419701 5.650462 0.000000 9.102488 2.872864 4.607364 4.115851 5.303006 3.821322 4.942981 2.426643 4.506682 5.684204 5.454715 2.786293 5.828380 1.392879 6.660730 2.421478 6.977117 0.000000 9.596810 7.186139 2.432183 5.180768 3.224614 4.434347 5.457828 4.554388 3.099448 1.521000 6.782238 5.013638 5.443900 4.787871 7.864140 5.627094 6.739102 5.426298 0.000000 8.220928 7.688025 2.378264 5.921029 4.134233 4.735882 5.071020 4.951167 3.593971 1.517911 6.461668 4.839875 4.421124 5.770600 7.182062 5.568095 5.408955 6.399690 2.546944 0.000000 1.918816 8.880039 5.428765 4.965988 5.797061 4.331357 2.792272 5.092460 5.134637 6.555630 2.400903 4.943107 2.402094 6.371807 1.392432 6.116882 1.389218 7.327622 7.833299 6.720807 0.000000 8.861034 1.919934 4.821670 4.948304 6.011579 4.320818 5.139525 2.787363 5.025283 5.902691 5.678388 2.400455 5.790123 2.400521 6.707901 1.391081 6.808906 1.391021 5.803624 6.296487 7.206033 0.000000 8.162018 8.430638 2.075402 4.834145 2.445052 4.031649 4.567686 4.778935 2.530297 1.092111 5.895986 5.245701 4.244757 5.473647 6.762167 6.257691 5.374575 6.451978 2.158471 2.165075 6.528953 6.785827 0.000000 5.017763 7.332104 4.960667 2.415420 4.598733 2.673127 2.145392 3.335797 4.081805 6.338403 1.082043 3.957379 3.383379 4.079700 2.144456 5.064629 3.866625 5.161338 7.098146 7.126202 3.382495 5.569801 6.417186 0.000000 5.792557 5.008198 3.163887 4.039814 4.713263 2.776777 2.614981 2.154338 3.517406 4.475874 3.423593 1.082197 2.686910 3.391061 4.123636 2.136310 3.536871 3.868399 5.269854 4.570989 4.160173 3.376034 5.135460 3.955559 0.000000 5.005473 7.521766 2.343166 4.074326 3.521123 2.823862 2.157132 3.558906 2.659309 3.264418 3.391696 3.460583 1.081489 4.881944 3.866931 4.722908 2.134992 5.852357 4.633161 3.364412 3.374308 5.772304 3.400276 4.287259 2.754256 0.000000 8.654769 5.019121 4.005954 2.394655 3.762797 2.705350 4.113223 2.145616 3.330948 5.084037 4.598325 3.384550 5.237235 1.081934 5.968967 3.867976 6.481063 2.146362 4.884191 6.205251 6.777000 3.382132 5.539497 4.151182 4.285658 5.350546 0.000000 7.128080 7.597913 3.580931 0.969136 2.058247 1.934791 2.846952 3.140345 2.266907 4.572336 3.300189 4.405569 3.929560 3.458358 4.569393 5.565527 5.046980 4.845406 4.977083 5.845359 5.297498 5.731559 4.441045 3.060560 4.706251 4.208748 2.957447 0.000000 2.978645 8.946945 6.504845 4.754028 6.417424 4.666377 3.408834 5.329235 5.869388 7.802805 2.151733 5.446516 3.868027 6.316619 1.082359 6.503066 3.399748 7.252139 8.862913 8.259337 2.152916 7.323848 7.790047 2.475394 4.999059 4.949264 6.558016 5.214105 0.000000 7.766263 2.976729 4.867870 5.743895 6.571853 4.713783 4.950232 3.406110 5.399338 5.945166 5.527300 2.153198 5.144355 3.868403 6.205550 1.082281 5.870416 3.401546 6.269811 5.862265 6.352750 2.152063 6.854305 5.771658 2.462300 5.091933 4.950210 6.523468 6.882626 0.000000 2.976410 9.115329 4.800703 5.763720 5.670653 4.744038 3.408982 5.470230 4.967413 5.580385 3.866953 5.104173 2.154727 6.859815 3.400568 6.252185 1.082333 7.761621 7.026553 5.346684 2.150533 7.487449 5.547682 4.948942 4.125295 2.458512 7.369099 5.942551 4.293755 6.340326 0.000000 10.098876 2.977994 5.457871 4.744016 5.934185 4.682042 5.893624 3.407475 5.286936 6.418277 6.337073 3.868632 6.844023 2.153745 7.574139 3.401603 8.010897 1.082355 5.947412 7.212126 8.320417 2.152035 7.166530 5.921879 4.950716 6.863782 2.478140 5.409263 8.102361 4.294606 8.815701 0.000000 9.821710 6.275639 2.675249 5.397605 3.893038 4.566748 5.642053 4.313960 3.495639 2.158770 6.942630 4.597964 5.676438 4.427258 8.045250 4.967045 6.978279 4.809155 1.092883 2.790840 8.048531 5.055196 3.064125 7.224194 4.964379 4.890628 4.685770 5.378171 9.030280 5.557698 7.285622 5.305458 0.000000 10.392295 8.049438 3.383891 6.188359 4.025612 5.475792 6.429913 5.644589 4.068675 2.152290 7.771589 6.051836 6.298255 5.856354 8.805880 6.614692 7.531172 6.435889 1.093007 2.811500 8.688636 6.782652 2.516669 8.122448 6.252106 5.413653 5.914839 5.898887 9.821022 7.189834 7.711651 6.895791 1.774980 0.000000 9.763077 7.293797 2.700453 4.652103 2.714878 4.189404 5.391296 4.420773 2.880095 2.162502 6.619334 5.162827 5.618723 4.453263 7.798242 5.832156 6.966080 5.210750 1.090718 3.486465 7.935776 5.840763 2.476286 6.792036 5.548622 4.959949 4.317028 4.351788 8.738920 6.615731 7.384929 5.620983 1.779137 1.770213 0.000000 7.343051 8.116547 2.625015 5.968351 4.329787 4.721474 4.716143 5.097461 3.734294 2.164334 6.059151 4.879700 3.815147 6.119601 6.598033 5.739924 4.609480 6.832809 3.490667 1.092127 5.971332 6.652640 2.491286 6.848062 4.382070 2.734652 6.594723 5.908417 7.679826 5.953816 4.407059 7.734051 3.786888 3.807357 4.310617 0.000000 8.451586 6.854078 2.624938 6.121980 4.686954 4.863079 5.258508 4.736293 3.947365 2.158884 6.620429 4.401897 4.681354 5.491292 7.363231 4.897062 5.674315 5.902628 2.796807 1.092699 6.945090 5.622828 3.070300 7.248974 4.197136 3.682805 6.071570 6.202701 8.423409 5.082642 5.645477 6.715000 2.595769 3.164617 3.788492 1.774607 0.000000 9.094082 8.511191 3.343455 6.840711 4.809913 5.730900 6.094702 5.978589 4.469749 2.149380 7.485013 5.901919 5.408747 6.707884 8.182971 6.559990 6.327807 7.299122 2.808075 1.092588 7.667207 7.219485 2.524282 8.148599 5.653786 4.339498 7.078572 6.672465 9.262797 6.822061 6.165484 8.043951 3.152876 2.630885 3.802136 1.771190 1.773866 0.000000 C17H16Br2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 411.9880999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nBr0Br0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4602,-1.6074,-.5811;4.9206,-2.3645,-.5564;.5,2.4659,-.4895;-.0538,.9731,2.6943;-.0519,3.3294,1.5197;-.0563,.9248,1.2754;-1.4004,.3576,.7793;1.1369,.071,.8258;.1315,2.386,.7841;.7404,3.8008,-1.0609;-2.0272,-.6087,1.5723;1.1224,-.6432,-.3731;-2.0014,.7268,-.4262;2.2916,.0474,1.6116;-3.2249,-1.1951,1.1768;2.2377,-1.3659,-.7888;-3.2051,.151,-.8339;3.4151,-.6713,1.2099;2.1345,4.2588,-.6607;.5534,3.6376,-2.5584;-3.8059,-.8079,-.028;3.378,-1.3705,.008;-.0134,4.471,-.6422;-1.5742,-.895,2.5123;.237,-.6462,-.9954;-1.5355,1.4606,-1.0696;2.3046,.5833,2.5514;-.3303,1.8682,2.9422;-3.7005,-1.9425,1.7987;2.216,-1.9208,-1.7178;-3.6647,.4487,-1.7674;4.3042,-.6886,1.8269;2.8846,3.5531,-1.0264;2.3395,5.2409,-1.0943;2.2177,4.3387,.4239;-.4557,3.2906,-2.7911;1.2711,2.9169,-2.9577;.7105,4.5969,-3.0572; 0.2188228 0.0854459 0.0704423 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1054 RedAO= T EigKep= 1.06D-06 NBF= 1054 NBsUse= 1047 1.00D-06 EigRej= 9.70D-07 NBFU= 1047 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1159 1151 1156 1159 1159 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -6031.71265869045 -6031.77442836600 -0.061769675547 -6031.77435321601 0.000075149990 -6031.77473181032 -0.000378594312 -6031.77478177150 -0.000049961182 -6031.77478696898 -0.000005197478 -6031.77478771644 -0.000000747459 -6031.77478775829 -0.000000041848 -6031.77478776153 -0.000000003243 -6031.77478776222 -0.000000000689 -6031.77478776259 -0.000000000375 -6031.77478776 11 6.021603349830e+03 -1.947713423707e+04 4.866995810363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546894764 LenY= 7545477474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT13158S 2024-08-23T12:00:27.000 -482.83323 -482.83117 -62.48623 -62.48417 -56.30638 -56.30431 -56.30269 -56.30257 -56.30064 -56.30051 -19.19178 -19.13952 -19.13919 -10.32430 -10.27285 -10.25558 -10.24168 -10.23894 -10.20527 -10.20183 -10.19818 -10.19663 -10.19643 -10.19443 -10.19394 -10.19239 -10.19204 -10.19002 -10.18430 -10.17926 -8.69732 -8.69526 -6.52760 -6.52551 -6.51639 -6.51603 -6.51434 -6.51399 -2.63875 -2.63667 -2.63554 -2.63529 -2.63347 -2.63322 -2.62627 -2.62627 -2.62424 -2.62423 -1.13477 -1.06028 -1.03628 -0.89159 -0.88522 -0.83563 -0.81794 -0.81277 -0.77317 -0.77129 -0.76788 -0.73721 -0.71733 -0.70174 -0.65305 -0.63503 -0.63125 -0.60993 -0.59542 -0.57848 -0.56502 -0.54344 -0.52753 -0.50064 -0.49383 -0.48499 -0.47921 -0.47499 -0.47066 -0.46764 -0.44960 -0.44495 -0.44273 -0.44123 -0.42548 -0.41886 -0.41394 -0.40522 -0.40157 -0.39758 -0.38440 -0.38112 -0.37606 -0.36974 -0.36732 -0.36057 -0.35292 -0.33761 -0.32779 -0.32103 -0.31312 -0.30137 -0.29829 -0.29627 -0.27875 -0.27493 -0.25489 -0.25038 -0.04483 -0.04180 -0.03521 -0.02986 -0.02133 -0.01797 -0.01287 -0.00833 0.00254 0.00339 0.00949 0.01799 0.02377 0.02640 0.02730 0.03531 0.03941 0.04301 0.04410 0.04712 0.05126 0.05211 0.05642 0.05865 0.06750 0.07035 0.07083 0.07329 0.07660 0.07940 0.08757 0.09026 0.09115 0.09281 0.09871 0.09981 0.10193 0.10445 0.10833 0.11138 0.11386 0.11700 0.11791 0.12398 0.12698 0.13042 0.13313 0.13681 0.14164 0.14467 0.14866 0.14953 0.15319 0.15600 0.15961 0.15998 0.16313 0.16673 0.17012 0.17397 0.17534 0.18087 0.18125 0.18566 0.18917 0.19060 0.19389 0.19641 0.19853 0.20002 0.20338 0.20695 0.20772 0.20926 0.21350 0.21614 0.22007 0.22115 0.22413 0.22671 0.22842 0.23129 0.23354 0.23408 0.23851 0.24123 0.24598 0.25007 0.25134 0.25434 0.25510 0.25728 0.26145 0.26374 0.26642 0.26999 0.27456 0.27554 0.27737 0.28250 0.28645 0.28811 0.29102 0.29365 0.30107 0.30393 0.30981 0.31002 0.31749 0.31795 0.32156 0.32410 0.32515 0.32910 0.33306 0.33631 0.34094 0.34278 0.34780 0.35801 0.35885 0.36013 0.36910 0.37337 0.37406 0.37525 0.37903 0.38146 0.38671 0.39001 0.39231 0.39685 0.40441 0.40732 0.41174 0.41240 0.41377 0.41870 0.42731 0.42892 0.43249 0.43505 0.43736 0.44429 0.45214 0.45567 0.45782 0.45992 0.46167 0.46689 0.47068 0.47212 0.47601 0.47867 0.48409 0.48806 0.49088 0.49501 0.49733 0.50124 0.50445 0.51091 0.51691 0.51929 0.52610 0.52756 0.53491 0.53652 0.54303 0.54544 0.55569 0.55652 0.55879 0.56169 0.56367 0.56990 0.57277 0.57440 0.57596 0.57995 0.58385 0.58565 0.58819 0.59263 0.59412 0.59886 0.60020 0.60294 0.60399 0.60995 0.61374 0.61479 0.61941 0.62285 0.63028 0.63070 0.63546 0.64004 0.64684 0.64872 0.65153 0.65673 0.66311 0.66617 0.67034 0.67335 0.67475 0.68622 0.68959 0.69329 0.69798 0.70097 0.70371 0.71024 0.71418 0.71757 0.72633 0.73313 0.73733 0.73963 0.74215 0.74901 0.75200 0.75517 0.75879 0.76737 0.77694 0.78079 0.79058 0.79120 0.79633 0.80359 0.80567 0.80987 0.81511 0.82005 0.82496 0.83644 0.83899 0.84199 0.85324 0.85946 0.86656 0.87397 0.87872 0.88048 0.88925 0.89274 0.89823 0.90851 0.91298 0.92161 0.92418 0.93026 0.93817 0.94607 0.95169 0.95748 0.95861 0.96821 0.97556 0.98058 0.98139 0.98940 0.99498 1.00077 1.00402 1.00906 1.01432 1.01581 1.02505 1.03227 1.03388 1.04403 1.04541 1.04871 1.05322 1.06212 1.06871 1.07024 1.07437 1.07785 1.08152 1.08277 1.09306 1.09791 1.09877 1.10503 1.10991 1.11262 1.11592 1.12540 1.12715 1.13471 1.14430 1.15198 1.15386 1.15736 1.16128 1.16309 1.17309 1.17811 1.18424 1.18518 1.18838 1.19272 1.19601 1.20054 1.20521 1.20756 1.21026 1.22140 1.22625 1.22840 1.23442 1.23926 1.24115 1.24741 1.25038 1.25469 1.26006 1.26566 1.27292 1.27369 1.27880 1.28045 1.28323 1.28843 1.29704 1.30344 1.30492 1.31068 1.31587 1.32061 1.32712 1.32939 1.33368 1.34184 1.34452 1.35221 1.35314 1.36201 1.36858 1.37338 1.37886 1.38431 1.39249 1.39341 1.39819 1.40192 1.40577 1.40846 1.41637 1.42153 1.42667 1.43271 1.44365 1.44722 1.44944 1.45263 1.46085 1.46536 1.47025 1.47631 1.48014 1.49060 1.49382 1.49867 1.50406 1.50534 1.51196 1.51869 1.52099 1.53262 1.53797 1.54047 1.54653 1.55471 1.56082 1.56555 1.56903 1.57206 1.58004 1.58990 1.60129 1.61037 1.61465 1.61906 1.62278 1.63456 1.63904 1.64241 1.64550 1.65280 1.65447 1.66429 1.66809 1.67441 1.67922 1.68662 1.69195 1.69846 1.70217 1.70606 1.71219 1.72219 1.72779 1.73519 1.73581 1.74457 1.74934 1.75078 1.76597 1.77475 1.77633 1.78119 1.78513 1.80981 1.81519 1.82949 1.83321 1.84082 1.84829 1.85373 1.86654 1.88275 1.89629 1.91710 1.92183 1.93391 1.94251 1.94715 1.95545 1.96084 1.96694 1.97060 1.98057 1.98253 1.99347 2.00079 2.00872 2.01916 2.02575 2.03733 2.04270 2.05078 2.06513 2.07528 2.08137 2.08748 2.09653 2.10452 2.11339 2.12423 2.13089 2.14151 2.14949 2.15547 2.16195 2.17156 2.18406 2.18823 2.20297 2.21156 2.22095 2.22275 2.23650 2.25363 2.26883 2.27557 2.28629 2.29591 2.29952 2.30825 2.32059 2.33676 2.34625 2.36540 2.38189 2.39453 2.40224 2.40882 2.41935 2.43053 2.43784 2.45242 2.46300 2.47370 2.48495 2.49180 2.54141 2.54381 2.55714 2.56532 2.59028 2.60680 2.61207 2.62120 2.62940 2.64110 2.65474 2.67256 2.68577 2.70217 2.71594 2.74332 2.75856 2.76351 2.76571 2.77633 2.78405 2.79145 2.79823 2.80557 2.81280 2.82044 2.82498 2.83400 2.84121 2.84514 2.86115 2.86571 2.86814 2.88166 2.88592 2.88688 2.89376 2.89662 2.90528 2.91149 2.91509 2.92989 2.93232 2.94365 2.94800 2.95530 2.96504 2.98719 2.99467 3.00035 3.01008 3.01624 3.03931 3.05124 3.05475 3.06710 3.07209 3.08172 3.09302 3.09659 3.10298 3.11052 3.11494 3.13115 3.13481 3.14426 3.15318 3.16391 3.18053 3.19271 3.19703 3.20205 3.20978 3.21493 3.22039 3.22980 3.23131 3.24113 3.24837 3.25081 3.25957 3.26257 3.26925 3.27208 3.27952 3.28427 3.30050 3.30738 3.31507 3.31746 3.32862 3.34115 3.34316 3.35143 3.37036 3.37809 3.38549 3.38630 3.39941 3.40781 3.41842 3.42636 3.42803 3.43544 3.43987 3.44140 3.45198 3.45698 3.46380 3.46998 3.47773 3.48618 3.49049 3.50093 3.50366 3.51397 3.52154 3.52337 3.54131 3.54826 3.55684 3.56384 3.57518 3.57779 3.58072 3.59275 3.59869 3.60420 3.62916 3.63556 3.64214 3.65306 3.66260 3.67116 3.67788 3.68554 3.69015 3.70101 3.70658 3.71507 3.73276 3.74831 3.74943 3.76475 3.77526 3.79670 3.79796 3.81215 3.82016 3.82604 3.83556 3.84653 3.85401 3.85932 3.86776 3.87590 3.88906 3.90337 3.92229 3.92702 3.93194 3.94921 3.95706 3.96607 3.99889 4.02111 4.02599 4.03059 4.04130 4.05368 4.06577 4.09414 4.11218 4.11780 4.14784 4.15125 4.15633 4.18346 4.20683 4.20933 4.21642 4.23076 4.24027 4.25026 4.26624 4.27632 4.28437 4.28784 4.30482 4.30875 4.31566 4.32127 4.32746 4.33124 4.33610 4.34193 4.34724 4.36033 4.36651 4.36887 4.38278 4.38891 4.40517 4.41788 4.42309 4.43110 4.43679 4.44027 4.44696 4.45494 4.46529 4.48524 4.50689 4.51290 4.52371 4.53437 4.53955 4.54278 4.54641 4.55492 4.56461 4.56912 4.57143 4.58459 4.59794 4.61134 4.63289 4.65360 4.66157 4.69206 4.70450 4.71621 4.71953 4.73687 4.74715 4.76586 4.78353 4.83691 4.85485 4.86551 4.87584 4.89628 4.92812 4.93000 4.97263 4.98750 4.98997 5.01024 5.07205 5.17145 5.20085 5.23149 5.23633 5.24926 5.28446 5.31962 5.35233 5.40563 5.41186 5.44879 5.45580 5.47324 5.48075 5.50277 5.53083 5.54591 5.57795 5.60258 5.61055 5.62177 5.64055 5.69783 5.71481 5.73148 5.76018 5.77397 5.77921 5.78861 5.79886 5.82602 5.83838 5.85175 5.86082 5.88520 5.94539 5.94832 5.96512 5.98371 6.00045 6.04946 6.07386 6.13984 6.14477 6.18184 6.35284 6.35883 6.52139 6.57787 6.58408 6.59612 6.90740 6.95907 6.96179 7.08544 7.08714 7.10710 7.10822 7.13305 7.14234 7.14475 7.15931 7.17576 7.17923 7.18843 7.20152 7.21166 7.23871 7.27363 7.27753 7.27935 7.28599 7.28956 7.29433 7.30968 7.31567 7.33412 7.38563 7.40338 7.40913 7.41640 7.42170 7.42429 7.43566 7.44657 7.46554 7.47230 7.48148 7.49123 7.49676 7.51346 7.51810 7.57139 7.58322 7.60461 7.60747 7.62279 7.63380 7.63644 7.65385 7.67047 7.71208 7.75238 7.76280 7.77386 7.78182 7.79220 7.82092 7.83217 7.85489 7.85805 7.87751 7.87930 7.89086 7.89430 7.89995 7.94568 7.95115 7.95997 7.97473 7.98974 8.01074 8.05548 8.06074 8.07593 8.10210 8.13251 8.15966 8.20680 8.26911 8.28290 8.30169 8.31017 8.34579 8.37095 8.38308 8.42907 8.44273 8.45027 8.47092 8.50685 8.56817 8.70160 8.70475 8.72672 8.76796 8.77165 8.78153 8.78376 8.85851 8.93220 8.94032 8.94618 9.03154 9.03361 9.37183 9.38179 14.40227 14.46152 14.47290 14.48448 14.50524 14.56360 14.58131 14.62325 14.68512 14.78164 14.87540 14.95458 15.08755 15.16143 15.24233 23.99637 24.00627 24.22718 24.40340 24.44442 24.52642 24.94722 24.95595 24.95760 24.96189 25.11205 25.35595 25.36520 25.39754 25.40448 25.78295 25.79165 48.20356 48.20487 50.26668 50.32543 50.51857 289.80541 289.80828 290.00528 290.02286 290.36385 290.365611021 .05819 1021.05928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 Br Br O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.144546 -0.146817 -0.253645 -0.792522 -0.747705 0.256167 0.800977 0.457782 0.523349 0.233403 -0.216260 -0.172675 -0.301481 -0.148775 -0.255447 -0.217186 -0.457971 -0.244979 -0.518257 -0.476642 0.088989 0.069158 0.160058 0.162379 0.168945 0.181229 0.159861 0.276994 0.144291 0.141608 0.141711 0.144164 0.176395 0.158996 0.173130 0.147569 0.171663 0.156089 -0.00000 0.5368 2.7188 -1.8593 3.3372 -167.6045 -150.8906 -150.6793 5.6326 1.3052 -9.5591 -11.2131 5.5009 5.7122 5.6326 1.3052 -9.5591 8.3557 -54.2748 -31.5620 4.1760 -5.2918 7.7603 -4.6428 -28.0749 -44.8907 8.0094 -9635.8676 -3994.4071 -1490.5140 -37.6090 82.0325 20.0950 -75.7700 11.8445 80.6153 -2245.2340 -1747.3235 -903.1176 7.3645 -36.0931 -15.7843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-23T00:00:00.000 0 Single Point Bromopropylate CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6031.7747878 RMSD=8.132e-09 Dipole=-0.0193042,0.9578805,0.8977503 Quadrupole=-8.9012212,2.7295466,6.1716746,-2.3671298,2.4353834,6.8700621 PG=C01 [X(C17H16Br2O3)] 0 5.2264923983 -2.2096304396 -0.1618108005 0 -5.1420000673 -1.7062670399 0.5980703589 0 -0.1390558206 2.5100093026 0.8677920437 0 -0.0006245008 1.4845087587 -2.5381536166 0 0.3858976511 3.6084003802 -1.0308782242 0 0.0904560641 1.2123535249 -1.1477557923 0 1.3784443012 0.4172066603 -0.8593736129 0 -1.1719093856 0.4470575942 -0.7286611618 0 0.1296324164 2.5892440934 -0.4305355565 0 -0.1631196597 3.7567057854 1.6497660353 0 1.8183003022 -0.4794068941 -1.8382813654 0 -1.1712196788 -0.444458698 0.3451366241 0 2.102072075 0.5163341332 0.3310494477 0 -2.3696441569 0.6864016649 -1.4065350522 0 2.9522702707 -1.2599691132 -1.6391940534 0 -2.3416178538 -1.0852035491 0.7436255716 0 3.2441480945 -0.2564910313 0.5431885105 0 -3.548447922 0.05274477 -1.0205147105 0 -1.5085374159 4.4356356842 1.4439823919 0 0.1005653292 3.3373913108 3.0845831195 0 3.6584029264 -1.1406437778 -0.4450396117 0 -3.5233191376 -0.8272170248 0.0565069566 0 0.6425589752 4.3896929848 1.2717256928 0 1.2697334643 -0.5569961019 -2.7677286625 0 -0.2542743128 -0.6517501322 0.8812263273 0 1.7808108442 1.1894682561 1.1141844967 0 -2.3749134584 1.361982944 -2.2516052908 0 0.3739945251 2.368028537 -2.6733504589 0 3.282717774 -1.9509577456 -2.4039423281 0 -2.3309067128 -1.7786388146 1.5745074777 0 3.8003340558 -0.1673836436 1.4673971824 0 -4.471408405 0.2398053256 -1.5540348572 0 -2.3187697785 3.7758077048 1.7642055313 0 -1.5531769153 5.3541776422 2.0347050061 0 -1.6528762076 4.6956136257 0.3945806209 0 1.0685216273 2.8397900002 3.1751080516 0 -0.6773649356 2.653669136 3.4329208305 0 0.1047090962 4.2174787724 3.7320225671