Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 (5D, 7F) def2SVP RwB97XD def2SVP FOpt #pscrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 110.09230000000001 0 1 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:-.4789,-.8873,0;.0111,-.1944,1.2003;-.4598,-.9266,2.4306;-.4639,1.2358,1.1839;1.1325,-.2167,1.1579;-.0955,-1.982,2.4193;-.0759,-.4306,3.3547;-1.5756,-.9387,2.4785;-.1027,1.7562,.2643;-1.5798,1.28,1.1992;-.0802,1.7881,2.0757;.0089,-.1928,-1.2003;-1.1273,-.0144,-2.1742;1.1472,-.9739,-1.8051;.3797,.8136,-.8697;-1.9568,.5663,-1.7034;-.7835,.5353,-3.0836;-1.529,-1.0056,-2.4963;1.9752,-1.0924,-1.0654;.8048,-1.9901,-2.1174;1.5502,-.4491,-2.7049;.0133,-2.2725,-.0013;-1.131,-3.2422,.0271;.6703,-2.41,.8916;.6347,-2.4209,-.9178;-.7575,-4.295,.026;-1.7522,-3.0934,.9436;-1.788,-3.1043,-.8659; /usr/local/CompChem/Gaussian/g16/g16 Output=DIPEA.log chk=DIPEA.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 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 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 14 14 14 22 22 22 23 23 23 2 12 22 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 1.47 1.47 1.47 1.5071 1.5071 1.1224 1.1166 1.1169 1.1169 1.1166 1.1169 1.1169 1.5072 1.5071 1.1224 1.1166 1.1169 1.1169 1.1166 1.1169 1.1169 1.5003 1.1171 1.1171 1.117 1.1172 1.1172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 1 1 1 23 23 24 22 22 22 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 12 22 22 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 109.4713 109.4712 109.4712 109.4724 109.4767 107.0263 111.802 109.4684 109.4761 110.4325 110.6308 110.6361 108.4186 108.4228 108.2212 110.4371 110.6289 110.629 108.422 108.421 108.224 109.4724 109.4767 107.0263 111.802 109.4684 109.4761 110.4325 110.6308 110.6361 108.4186 108.4228 108.2212 110.4371 110.6289 110.629 108.422 108.421 108.224 110.7128 108.191 108.1922 110.7248 110.7282 108.193 110.7359 110.7071 110.7081 108.1971 108.1957 108.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 22 22 22 2 2 2 22 22 22 2 2 2 12 12 12 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 12 12 12 12 12 12 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 3 4 5 3 4 5 13 14 15 13 14 15 23 24 25 23 24 25 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 28 -178.5685 58.551 -60.0145 -58.5685 178.551 59.9855 -133.5148 103.6048 -14.9607 106.4852 -16.3952 -134.9607 118.8554 -2.6442 -119.6401 -121.1446 117.3558 0.3599 58.5143 178.5495 -61.5296 -179.9971 -59.9619 59.959 -58.5119 61.5233 -178.5558 -58.5171 61.5243 -178.5572 179.9967 -59.9619 59.9566 58.516 178.5573 -61.5241 58.5143 178.5495 -61.5296 -179.9971 -59.9619 59.959 -58.5119 61.5233 -178.5558 -58.5171 61.5243 -178.5572 179.9967 -59.9619 59.9566 58.516 178.5573 -61.5241 179.9967 -59.9975 59.992 -60.0088 59.997 179.9866 59.9984 -179.9958 -60.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. Berny optimization. local minimum Step number 17 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00615 0.00655 0.00682 0.00758 0.00836 0.01201 0.01853 0.02219 0.04250 0.04736 0.05062 0.05302 0.05345 0.05508 0.05616 0.05632 0.05677 0.05741 0.05781 0.05786 0.05821 0.05878 0.05901 0.05982 0.06160 0.06290 0.09705 0.13282 0.15250 0.15740 0.15831 0.15931 0.15993 0.16000 0.16001 0.16001 0.16020 0.16031 0.16056 0.16103 0.16202 0.16323 0.16395 0.17780 0.19170 0.20807 0.21318 0.26699 0.28675 0.30218 0.30660 0.31297 0.31531 0.31638 0.31780 0.31810 0.31855 0.31865 0.31871 0.31872 0.31876 0.31879 0.31882 0.31888 0.31890 0.31910 0.31963 0.31997 0.32167 0.32433 0.32759 0.33474 0.34456 0.36515 0.44360 0.46101 0.56451 -3.29996871e-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 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 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 2.77478 2.77332 2.76644 2.89249 2.88721 2.10640 2.07729 2.08028 2.08332 2.07702 2.08355 2.07908 2.88773 2.89973 2.07682 2.08015 2.08048 2.08154 2.08126 2.08264 2.08130 2.88102 2.08694 2.08274 2.08308 2.07987 2.08039 2.03272 1.97568 1.99105 1.92725 1.97178 1.92229 1.89850 1.87079 1.86964 1.96588 1.92345 1.92292 1.87204 1.88604 1.89122 1.97401 1.93417 1.90740 1.89246 1.87003 1.88260 1.94148 1.99571 1.85800 1.94452 1.84288 1.87099 1.92918 1.92077 1.96194 1.88849 1.88805 1.87304 1.94330 1.94946 1.93057 1.88277 1.87857 1.87616 1.98178 1.92173 1.92375 1.91048 1.89416 1.82522 1.93558 1.94250 1.93399 1.88558 1.88416 1.87976 2.84444 0.71397 -1.37590 -1.07958 3.07314 0.98326 -2.88426 1.17739 -0.88505 1.04649 -1.17504 3.04570 1.93382 -0.21526 -2.22004 -1.97101 2.16309 0.15831 1.02944 3.11926 -1.07782 -3.08069 -0.99087 1.09523 -1.06467 1.02515 3.11125 -1.18275 0.94656 3.01890 2.95391 -1.19996 0.87238 0.93714 3.06645 -1.14439 0.92227 3.00723 -1.18930 -3.11180 -1.02684 1.05981 -1.08633 0.99863 3.08528 -0.96659 1.13954 -3.05461 3.09662 -1.08043 1.00860 1.08845 -3.08861 -0.99958 -3.13419 -1.03450 1.05676 -0.97895 1.12074 -3.07118 1.00332 3.10301 -1.08891 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00005 0.00002 -0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00008 -0.00005 -0.00001 0.00001 -0.00004 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00002 -0.00006 0.00004 -0.00003 -0.00001 0.00004 0.00003 0.00003 -0.00009 -0.00001 -0.00005 0.00008 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00006 -0.00008 -0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00005 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00022 0.00024 0.00022 0.00006 0.00008 0.00007 -0.00021 -0.00024 -0.00030 -0.00003 -0.00007 -0.00013 0.00025 0.00023 0.00023 0.00007 0.00004 0.00005 -0.00009 -0.00007 -0.00008 -0.00013 -0.00011 -0.00012 -0.00011 -0.00009 -0.00010 0.00007 0.00000 0.00004 0.00008 0.00001 0.00006 0.00008 0.00001 0.00005 -0.00004 -0.00007 -0.00006 0.00002 -0.00001 -0.00001 0.00008 0.00005 0.00005 0.00015 0.00019 0.00012 0.00010 0.00013 0.00007 0.00012 0.00015 0.00009 0.00004 0.00006 0.00006 0.00003 0.00005 0.00005 0.00007 0.00009 0.00009 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00004 0.00006 -0.00003 0.00005 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00003 0.00002 -0.00002 -0.00001 -0.00011 0.00004 0.00008 -0.00004 0.00001 0.00004 0.00000 -0.00005 0.00004 0.00001 0.00000 -0.00000 0.00000 0.00009 -0.00004 -0.00001 -0.00001 -0.00004 -0.00006 0.00007 0.00004 0.00002 -0.00004 -0.00002 0.00002 -0.00006 0.00003 0.00001 0.00000 0.00000 -0.00015 -0.00014 -0.00017 -0.00001 0.00001 -0.00002 0.00004 0.00017 0.00004 -0.00010 0.00003 -0.00010 -0.00001 -0.00003 -0.00007 0.00012 0.00009 0.00005 -0.00013 -0.00014 -0.00015 -0.00010 -0.00011 -0.00012 -0.00012 -0.00013 -0.00014 -0.00005 0.00001 -0.00000 -0.00003 0.00002 0.00002 -0.00002 0.00004 0.00003 0.00000 -0.00002 -0.00003 -0.00007 -0.00010 -0.00010 -0.00004 -0.00007 -0.00008 -0.00000 0.00004 0.00003 0.00016 0.00020 0.00019 0.00015 0.00020 0.00018 0.00009 0.00007 0.00006 0.00014 0.00013 0.00011 0.00011 0.00010 0.00008 -0.00002 -0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00006 0.00004 0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00003 0.00002 -0.00001 0.00000 -0.00000 0.00002 -0.00007 -0.00001 0.00006 -0.00002 0.00001 0.00002 -0.00003 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00009 0.00007 -0.00001 -0.00005 -0.00004 0.00012 0.00001 -0.00004 0.00006 -0.00003 0.00001 -0.00001 0.00006 0.00000 -0.00005 0.00003 -0.00001 -0.00004 -0.00008 0.00004 0.00002 0.00007 -0.00004 -0.00000 0.00004 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00006 0.00010 0.00006 0.00006 0.00009 0.00005 -0.00017 -0.00008 -0.00026 -0.00013 -0.00004 -0.00023 0.00025 0.00019 0.00016 0.00019 0.00013 0.00009 -0.00022 -0.00021 -0.00023 -0.00023 -0.00022 -0.00024 -0.00022 -0.00022 -0.00024 0.00002 0.00001 0.00004 0.00005 0.00004 0.00008 0.00006 0.00005 0.00008 -0.00003 -0.00009 -0.00009 -0.00005 -0.00011 -0.00011 0.00004 -0.00002 -0.00002 0.00015 0.00023 0.00015 0.00026 0.00034 0.00026 0.00026 0.00035 0.00027 0.00013 0.00013 0.00012 0.00018 0.00018 0.00016 0.00019 0.00019 0.00017 2.77477 2.77332 2.76648 2.89247 2.88719 2.10639 2.07729 2.08028 2.08333 2.07703 2.08356 2.07909 2.88770 2.89967 2.07686 2.08016 2.08048 2.08155 2.08124 2.08263 2.08130 2.88099 2.08696 2.08273 2.08308 2.07987 2.08040 2.03265 1.97567 1.99110 1.92723 1.97179 1.92231 1.89847 1.87079 1.86966 1.96588 1.92344 1.92292 1.87206 1.88604 1.89121 1.97403 1.93415 1.90741 1.89245 1.87000 1.88264 1.94139 1.99578 1.85799 1.94447 1.84284 1.87111 1.92918 1.92072 1.96201 1.88846 1.88806 1.87302 1.94336 1.94947 1.93051 1.88280 1.87857 1.87612 1.98170 1.92177 1.92377 1.91055 1.89412 1.82522 1.93562 1.94246 1.93399 1.88558 1.88415 1.87977 2.84451 0.71407 -1.37585 -1.07952 3.07323 0.98331 -2.88443 1.17731 -0.88531 1.04636 -1.17508 3.04548 1.93407 -0.21507 -2.21988 -1.97082 2.16322 0.15840 1.02923 3.11905 -1.07805 -3.08092 -0.99109 1.09499 -1.06489 1.02494 3.11101 -1.18273 0.94657 3.01895 2.95396 -1.19992 0.87245 0.93720 3.06650 -1.14431 0.92224 3.00714 -1.18940 -3.11185 -1.02695 1.05970 -1.08629 0.99862 3.08526 -0.96644 1.13977 -3.05446 3.09688 -1.08009 1.00886 1.08871 -3.08826 -0.99931 -3.13406 -1.03437 1.05688 -0.97877 1.12092 -3.07102 1.00351 3.10320 -1.08874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.000723 0.000201 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.622562e-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 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 14 14 14 22 22 22 23 23 23 2 12 22 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 1.4684 1.4676 1.4639 1.5306 1.5278 1.1147 1.0993 1.1008 1.1024 1.0991 1.1026 1.1002 1.5281 1.5345 1.099 1.1008 1.1009 1.1015 1.1014 1.1021 1.1014 1.5246 1.1044 1.1021 1.1023 1.1006 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 1 1 1 23 23 24 22 22 22 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 12 22 22 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 116.4663 113.1982 114.0786 110.4232 112.9747 110.1392 108.7759 107.1885 107.1226 112.6364 110.2057 110.1753 107.2602 108.0619 108.359 113.1023 110.8197 109.286 108.4298 107.145 107.8651 111.2387 114.3455 106.4553 111.4128 105.5893 107.1998 110.5337 110.0517 112.4112 108.2026 108.1773 107.3171 111.343 111.6961 110.6133 107.8747 107.6343 107.4961 113.5477 110.1072 110.2227 109.4626 108.5275 104.5772 110.9006 111.2968 110.8094 108.036 107.9542 107.7024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 22 22 22 2 2 2 22 22 22 2 2 2 12 12 12 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 2 2 2 2 2 2 12 12 12 12 12 12 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 3 4 5 3 4 5 13 14 15 13 14 15 23 24 25 23 24 25 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 162.9747 40.9077 -78.8334 -61.8552 176.0778 56.3367 -165.2561 67.4594 -50.7096 59.9595 -67.325 174.506 110.7999 -12.3336 -127.199 -112.9306 123.9359 9.0705 58.9827 178.7206 -61.7548 -176.5106 -56.7727 62.7519 -61.001 58.7369 178.2615 -67.7667 54.2339 172.9704 169.2465 -68.7529 49.9836 53.6942 175.6949 -65.5687 52.8424 172.3017 -68.142 -178.2931 -58.8337 60.7225 -62.2419 57.2174 176.7737 -55.3813 65.291 -175.0162 177.4235 -61.9041 57.7887 62.3634 -176.9643 -57.2715 -179.5759 -59.2726 60.5479 -56.0895 64.2137 -175.9657 57.4861 177.7893 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0223667114 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:-.4789,-.8873,0;.0111,-.1944,1.2003;-.4598,-.9266,2.4306;-.4639,1.2359,1.1839;1.1325,-.2168,1.1579;-.0955,-1.982,2.4193;-.0759,-.4306,3.3547;-1.5756,-.9387,2.4785;-.1027,1.7562,.2643;-1.5798,1.2801,1.1992;-.0802,1.7882,2.0757;.0089,-.1928,-1.2002;-1.1273,-.0144,-2.1742;1.1472,-.9739,-1.8051;.3797,.8136,-.8697;-1.9568,.5663,-1.7034;-.7836,.5353,-3.0836;-1.5289,-1.0056,-2.4963;1.9752,-1.0924,-1.0654;.8048,-1.9901,-2.1174;1.5502,-.4491,-2.7049;.0133,-2.2725,-.0013;-1.131,-3.2422,.0271;.6703,-2.41,.8916;.6347,-2.4209,-.9178;-.7575,-4.295,.026;-1.7522,-3.0934,.9436;-1.788,-3.1043,-.8659; 0.000000 1.470000 0.000000 2.430945 1.507150 0.000000 2.430991 1.507128 2.496033 0.000000 2.094465 1.122358 2.158411 2.158492 0.000000 2.683014 2.166411 1.116612 3.466528 2.493097 0.000000 3.409582 2.169143 1.116897 2.764066 2.516359 1.811730 0.000000 2.710738 2.169201 1.116884 2.764119 3.098151 1.811768 1.809698 0.000000 2.683159 2.166433 3.466548 1.116589 2.493283 4.314882 3.785913 3.786008 0.000000 2.710660 2.169115 2.764040 1.116916 3.098171 3.785909 3.135987 2.561132 1.811766 0.000000 3.409620 2.169118 2.764000 1.116917 2.516447 3.785855 2.561022 3.135936 1.811756 1.809772 0.000000 1.470000 2.400500 3.733736 2.819365 2.612216 4.039019 4.561975 4.074290 2.440478 3.232773 3.829331 0.000000 2.430945 3.565850 4.741432 3.644189 4.031170 5.102597 5.643369 4.764679 3.182958 3.641441 4.733610 1.507150 0.000000 2.430991 3.306072 4.530438 4.051215 3.058187 4.517324 5.330532 5.075720 3.646606 4.641364 4.918874 1.507128 2.496033 0.000000 2.094465 2.331635 3.824205 2.259908 2.395676 4.342727 4.427341 4.254862 1.551486 2.887507 3.136287 1.122358 2.158411 2.158492 0.000000 2.683014 3.589181 4.643152 3.318641 4.282905 5.191799 5.487786 4.460708 2.953848 3.012716 4.392684 2.166411 1.116612 3.466528 2.493097 0.000000 3.409582 4.417600 5.713811 4.336392 4.714528 6.090376 6.548715 5.808295 3.628008 4.419364 5.355563 2.169143 1.116897 2.764066 2.516359 1.811730 0.000000 2.710738 4.085873 5.042139 4.438722 4.588942 5.212630 6.056110 4.975413 4.157217 4.345501 5.550379 2.169201 1.116884 2.764119 3.098151 1.811768 1.809698 0.000000 2.683159 3.129989 4.263546 4.053244 2.533707 4.150000 4.917534 5.018954 3.768255 4.836791 4.731591 2.166433 3.466548 1.116589 2.493283 4.314882 3.785913 3.786008 0.000000 2.710660 3.855106 4.838873 4.787016 3.738981 4.625275 5.757835 5.281487 4.531132 5.232668 5.713219 2.169115 2.764040 1.116916 3.098171 3.785909 3.135987 2.561132 1.811766 0.000000 3.409620 4.205206 5.535403 4.692378 3.892248 5.596072 6.274049 6.072647 4.051134 5.294234 5.524253 2.169118 2.764000 1.116917 2.516447 3.785855 2.561022 3.135936 1.811756 1.809772 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5.744742 4.216294 4.349128 3.513897 5.251041 2.164537 1.117038 2.518115 2.518095 0.000000 2.716391 3.402917 2.928595 4.523290 4.079543 2.481434 3.964111 2.651355 5.167277 4.384323 5.282705 4.013916 4.426217 4.522638 4.806086 4.521258 5.506789 4.030133 4.683358 4.138375 5.586589 2.164276 1.117174 2.517671 3.100735 1.809772 0.000000 2.716362 3.996697 4.168124 4.979142 4.578521 3.862205 5.281447 3.989925 5.267038 4.850815 5.958647 3.437685 3.419856 3.746472 4.477657 3.768678 4.378834 2.670195 4.271920 3.087199 4.644942 2.164288 1.117173 3.100718 2.517794 1.809755 1.809899 0.000000 1.7443736 1.4138267 0.9961895 -10.27952 -10.27936 -10.27806 -10.27623 -1.01589 -0.87770 -0.84893 -0.79622 -0.77272 -0.76522 -0.68696 -0.65721 -0.61651 -0.58806 -0.55490 -0.53980 -0.51059 -0.49891 -0.49702 -0.47904 -0.47266 -0.46527 -0.45029 -0.43390 -0.42995 -0.42309 -0.41641 -0.40862 -0.40003 -0.37800 -0.36077 -0.28548 0.13783 0.15298 0.16263 0.16639 0.19096 0.19306 0.19658 0.20603 0.21067 0.21714 0.23227 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2.22544 2.27699 2.31097 2.34334 2.35276 2.36727 2.38163 2.39087 2.45374 2.46799 2.48678 2.50575 2.51532 2.53819 2.56195 2.56944 2.58508 2.60131 2.61214 2.65178 2.66372 2.70941 2.71188 2.73106 2.77584 2.77830 2.84561 2.84964 2.89762 2.90595 2.94665 2.95523 2.98166 2.99410 2.99926 3.01229 3.03892 3.06055 3.07194 3.08828 3.11025 3.13044 3.15046 3.17582 3.21567 3.26241 3.34028 3.37634 1.7353 0.2592 -0.2693 1.7751 -63.1850 -60.4789 -59.6320 -1.9873 -0.1638 0.9849 -2.0864 0.6197 1.4667 -1.9873 -0.1638 0.9849 53.1479 154.0923 7.7827 22.4418 54.7116 3.8656 18.6419 50.8426 -0.8672 -0.7518 -340.7564 -1015.3245 -934.7669 -65.2456 27.3222 -74.9360 -12.6846 29.9035 -12.4680 -233.5120 -216.3709 -317.0199 -6.2000 12.2957 -16.4362 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:-.4167,-.9148,.0075;.1743,-.3269,1.2163;-.4857,-.9067,2.4698;.0562,1.1958,1.2579;1.2599,-.5735,1.2717;-.3831,-1.9992,2.5351;-.0245,-.4806,3.374;-1.5608,-.6631,2.4806;.666,1.6967,.4929;-.9924,1.5112,1.1294;.4007,1.5604,2.2372;-.1762,-.2007,-1.2518;-1.1185,-.6865,-2.3524;1.2854,-.2161,-1.7186;-.4488,.8487,-1.0716;-2.1646,-.6409,-2.0129;-1.0181,-.0487,-3.2441;-.9029,-1.721,-2.6633;1.9588,.1772,-.9409;1.6211,-1.2344,-1.9733;1.4123,.4087,-2.6168;-.2261,-2.3635,-.0816;-1.5152,-3.1592,.0901;.514,-2.6959,.6677;.2232,-2.6297,-1.0522;-1.3208,-4.2421,.023;-1.983,-2.9567,1.0655;-2.2442,-2.8961,-.6918; 0.000000 1.468352 0.000000 2.463222 1.530639 0.000000 2.498339 1.527848 2.486484 0.000000 2.127339 1.114661 2.143295 2.139999 0.000000 2.750590 2.201452 1.099254 3.468726 2.515638 0.000000 3.416921 2.172245 1.100834 2.700852 2.465390 1.771523 0.000000 2.736553 2.173067 1.102445 2.750500 3.070248 1.781911 1.786539 0.000000 2.868386 2.204582 3.465849 1.099113 2.472492 4.350970 3.676735 3.805063 0.000000 2.734125 2.178867 2.810591 1.102570 3.072362 3.830141 3.153158 2.622271 1.786041 0.000000 3.430116 2.157578 2.631752 1.100204 2.494764 3.656978 2.374627 2.975001 1.769590 1.780556 0.000000 1.467579 2.496120 3.800599 2.881495 2.927394 4.197436 4.636766 4.007778 2.711697 3.044153 3.950570 0.000000 2.472598 3.812643 4.868456 4.237614 4.336287 5.113835 5.833553 4.853254 4.118208 4.119291 5.331057 1.528118 0.000000 2.522909 3.140211 4.599637 3.516294 3.011705 4.904896 5.265052 5.092644 2.988849 4.035274 4.425684 1.534471 2.530195 0.000000 2.067691 2.646690 3.952732 2.408819 3.230071 4.595990 4.659460 4.017536 2.099902 2.362004 3.489441 1.099004 2.108461 2.135360 0.000000 2.685628 3.999664 4.794163 4.359372 4.745610 5.069858 5.798681 4.533997 4.444755 3.984937 5.430438 2.174135 1.100770 3.488567 2.459462 0.000000 3.418295 4.625408 5.802372 4.792790 5.084968 6.132428 6.706151 5.783092 4.455026 4.643377 5.886061 2.168154 1.100945 2.767918 2.418424 1.783510 0.000000 2.831929 4.260936 5.213991 4.980354 4.634534 5.231750 6.225685 5.292653 4.909574 4.983952 6.039988 2.198161 1.101501 2.818928 3.056619 1.783676 1.774070 0.000000 2.781144 2.844647 4.333917 3.080912 2.438715 4.722677 4.794184 4.980016 2.456790 3.843853 3.800065 2.190373 3.494005 1.101355 2.502857 4.338340 3.770638 3.841826 0.000000 2.859778 3.618071 4.928164 4.335396 3.331218 4.992735 5.645314 5.503508 3.947886 4.898536 5.198846 2.195346 2.819446 1.102084 3.071908 3.832179 3.160129 2.661523 1.781202 0.000000 3.461720 4.094669 5.586177 4.179935 4.013470 5.963480 6.224503 5.997629 3.447604 4.586065 5.090216 2.181194 2.770213 1.101374 2.458561 3.776284 2.551346 3.146088 1.777904 1.776922 0.000000 1.463939 2.447992 2.949440 3.813496 2.691409 2.646603 3.940415 3.352323 4.196582 4.131244 4.600681 2.459673 2.960606 3.094553 3.368668 3.233505 3.998405 2.745230 3.459394 2.874974 4.098343 0.000000 2.500152 3.484903 3.434619 4.774820 3.972806 2.933521 4.492322 3.456505 5.338472 4.813071 5.527623 3.513722 3.498086 4.447104 4.306892 3.344534 4.586780 3.166076 4.925725 4.218799 5.350348 1.524570 0.000000 2.115258 2.455276 2.729103 3.962713 2.329309 2.185707 3.538526 3.424012 4.398705 4.492428 4.537794 3.222931 3.977872 3.526959 4.063999 4.310902 4.965609 3.748848 3.595804 3.215049 4.607943 1.104361 2.160070 0.000000 2.115015 3.232847 3.984390 4.472010 3.271552 3.692392 4.926532 4.419390 4.615310 4.835688 5.329894 2.469745 2.695637 2.719975 3.542718 3.252686 3.606516 2.165547 3.302056 2.179323 3.618506 1.102141 2.146366 1.745569 0.000000 3.448023 4.357569 4.220136 5.743896 4.655995 3.495867 5.201800 4.348269 6.279963 5.867933 6.444777 4.389603 4.280800 5.102435 5.279638 4.222043 5.324480 3.707631 5.587065 4.656821 6.005631 2.176807 1.102317 2.484562 2.477830 0.000000 2.782489 3.404809 2.901141 4.630214 4.029768 2.374112 3.911005 2.727936 5.385123 4.576843 5.240130 4.028705 4.193201 5.093676 4.626242 3.856514 5.287734 4.074005 5.420794 5.018989 6.034313 2.180495 1.100620 2.541916 3.075513 1.782621 0.000000 2.784712 4.011376 4.128691 5.083048 4.639917 3.831645 5.224248 3.939323 5.564786 4.930348 5.952721 3.443194 2.984412 4.549197 4.170265 2.614886 4.015592 2.658257 5.212709 4.398132 5.291161 2.174583 1.100894 3.081556 2.507694 1.781917 1.777696 0.000000 1.6869065 1.4025712 0.9302146 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= 230 230 230 230 230 MxSgAt= 28 MxSgA2= 28. 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. 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= 230 230 230 230 230 MxSgAt= 28 MxSgA2= 28. 1 6.82711941e-01 1.01978664e-01 -1.05967018e-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 7 6 6 6 1 1 1 1 1 1 1 6 6 6 1 1 1 1 1 1 1 6 6 1 1 1 1 1 0.016392218 -0.002877997 0.006116944 0.000897296 -0.003707498 -0.008097700 -0.002450384 -0.005260218 0.019044282 -0.003411039 0.019684874 0.007226222 -0.003986549 0.003297601 0.005910219 -0.006212570 0.012591112 0.007002400 -0.003576325 -0.005210992 -0.007629422 0.009091315 0.000187712 -0.000554976 -0.007477112 0.002142553 0.018269812 0.009073643 -0.000379341 -0.000319680 -0.003606701 -0.003988071 -0.008401934 0.002173400 0.003073315 -0.000288811 -0.010896117 0.007593934 -0.012937421 0.027535931 0.018006954 -0.033508937 -0.001034051 -0.018825061 -0.016540354 0.006561264 -0.005555774 -0.004960728 -0.004762241 -0.004513130 0.006165449 0.002592501 0.008391361 0.002577805 -0.005208913 0.000463751 -0.010619298 0.012229511 0.023016191 -0.020763406 -0.002013141 -0.002476128 0.007524685 -0.001938421 -0.007428965 0.011469158 -0.011402766 -0.015707529 0.003128793 -0.002226415 -0.005558094 -0.013513906 -0.020232157 -0.019805224 0.044408382 -0.004659665 0.007284258 -0.000066090 0.003443943 -0.002812733 -0.008785862 0.005103546 -0.001626860 0.008144374 0.044408382 0.011400015 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -370.679318066774 -370.679318783007 -0.000000716233 -370.679318824018 -0.000000041011 -370.679318824819 -0.000000000801 -370.679318825108 -0.000000000289 -370.679318825127 -0.000000000019 -370.679318825129 -0.000000000003 -370.679318825 7 3.659026893109e+02 -1.893597222123e+03 6.382193776123e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7527090508 LenY= 7527037167 Requested convergence on RMS density matrix=1.00D-08 within 32 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/CompChem/Gaussian/g16/l716.exe) PT4848.800S Wed Dec 3 16:34:29 2025 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H -0.433962 -0.059914 -0.032746 -0.035591 0.005987 0.050735 0.042866 0.035712 0.048837 0.035305 0.045152 -0.096660 -0.006451 0.004914 0.049443 0.031718 0.033153 0.033593 0.043570 0.053457 0.033155 0.008554 -0.047978 0.026700 0.043969 0.030786 0.024935 0.030760 -0.00000 -10.27663 -10.27603 -10.27491 -10.27474 -1.00388 -0.87080 -0.85034 -0.79633 -0.76543 -0.76171 -0.69431 -0.67077 -0.61400 -0.57986 -0.54379 -0.53907 -0.51916 -0.49607 -0.48263 -0.47733 -0.46950 -0.45815 -0.45502 -0.44560 -0.43607 -0.43231 -0.41752 -0.41060 -0.40307 -0.39364 -0.38604 -0.27500 0.13764 0.16081 0.16408 0.17045 0.19046 0.19348 0.20042 0.20944 0.21179 0.21813 0.23337 0.24396 0.24734 0.25574 0.26209 0.26502 0.27213 0.27608 0.28778 0.29374 0.30066 0.31173 0.33257 0.33468 0.34864 0.37464 0.38730 0.48145 0.49262 0.50856 0.51596 0.53127 0.54122 0.57304 0.57465 0.60578 0.61695 0.64189 0.64591 0.66786 0.67790 0.70274 0.70731 0.71657 0.73295 0.73562 0.74029 0.74894 0.75682 0.75785 0.75956 0.76584 0.76977 0.77396 0.77839 0.78815 0.79243 0.79498 0.80736 0.80897 0.81500 0.82065 0.82275 0.83417 0.83634 0.84753 0.85130 0.86554 0.86754 0.87992 0.94746 0.97558 1.00376 1.07118 1.09051 1.12277 1.14622 1.18141 1.18810 1.22461 1.23649 1.28667 1.30652 1.36216 1.38864 1.39879 1.42286 1.44756 1.47985 1.49531 1.52084 1.55310 1.61986 1.62798 1.64073 1.64380 1.65237 1.65836 1.65881 1.71056 1.75031 1.78026 1.82513 1.83937 1.85135 1.86593 1.87335 1.87688 1.88489 1.89143 1.89709 1.90082 1.90440 1.90862 1.92156 1.93974 1.94692 1.95413 1.96386 1.97322 1.98567 1.99867 2.01007 2.02444 2.04087 2.04389 2.06291 2.07120 2.07683 2.10553 2.11526 2.12587 2.13948 2.15036 2.15677 2.19466 2.22253 2.23238 2.29681 2.33638 2.35992 2.37473 2.38840 2.41420 2.44249 2.48563 2.49328 2.50439 2.52649 2.53172 2.56753 2.59502 2.60437 2.61188 2.63323 2.65566 2.67391 2.68209 2.69450 2.71140 2.77773 2.78162 2.79513 2.84199 2.89125 2.93711 2.95107 2.96403 2.99181 3.00313 3.01527 3.02076 3.03169 3.04443 3.07820 3.08826 3.10264 3.12667 3.15137 3.18128 3.19601 3.23003 3.32130 3.37049 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H -0.412310 -0.032603 -0.035096 -0.046478 0.007283 0.044147 0.037201 0.028805 0.047570 0.037184 0.041038 -0.055471 -0.027206 -0.039006 0.032521 0.036012 0.039632 0.034604 0.038486 0.032654 0.037106 0.056573 -0.053386 0.026922 0.033558 0.033132 0.028032 0.029096 -0.00000 4.02371800e-01 5.47275913e-02 -7.86499605e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0227 0.1391 -0.1999 1.0513 -62.7767 -59.1075 -58.8885 -1.1636 0.5893 0.2050 -2.5192 1.1501 1.3690 -1.1636 0.5893 0.2050 49.8910 149.4497 7.5246 19.2203 55.2845 3.3380 17.8331 52.7427 0.9933 -0.0004 -396.4563 -956.4490 -969.9205 -153.5269 12.8397 -155.7059 -20.9703 14.4238 -22.3810 -235.3616 -232.8489 -320.6110 -6.7799 3.9629 -49.4709 0 -370.6793188 3.296E-9 8.222E-6 -1.8729368,0.8550855,1.0178513,-0.8651057,0.4381068,0.1524124 C01 [X(C8H19N1)] 0.4023718 0.0547276 -0.07865 -0.000026502 -0.000010581 -0.000010222 0.000001279 0.000004578 -0.000008609 -0.000001076 -0.000001859 -0.000004032 -0.000009266 -0.000008120 0.000001820 -0.000003679 0.000002953 0.000003461 -0.000001532 -0.000001093 -0.000001646 -0.000001345 -0.000000632 -0.000000847 -0.000003632 0.000000185 0.000000551 -0.000000385 0.000002554 -0.000000425 -0.000003988 -0.000001533 -0.000001576 -0.000001849 -0.000000327 -0.000000638 0.000046367 0.000017345 0.000011562 0.000009165 -0.000008757 0.000015640 -0.000011905 -0.000000738 0.000005802 -0.000014440 0.000011500 -0.000000647 -0.000000259 -0.000000534 -0.000001071 0.000002190 0.000000441 0.000004331 0.000002207 -0.000005129 -0.000005350 -0.000001761 0.000000017 -0.000004916 0.000001974 0.000007837 -0.000008774 -0.000000331 0.000003682 0.000000432 0.000004963 -0.000011123 0.000008699 0.000006966 0.000005139 -0.000005292 0.000008179 -0.000002879 0.000002749 -0.000005302 -0.000000749 0.000010216 0.000001625 -0.000000920 -0.000000257 0.000002537 0.000000053 -0.000003396 -0.000000200 -0.000001308 -0.000007566 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:-.4167,-.9148,.0075;.1743,-.3269,1.2163;-.4857,-.9067,2.4698;.0562,1.1958,1.2579;1.2599,-.5735,1.2717;-.3831,-1.9992,2.5351;-.0245,-.4806,3.374;-1.5608,-.6631,2.4806;.666,1.6967,.4929;-.9924,1.5112,1.1294;.4007,1.5604,2.2372;-.1762,-.2007,-1.2518;-1.1185,-.6865,-2.3524;1.2854,-.2161,-1.7186;-.4488,.8487,-1.0716;-2.1646,-.6409,-2.0129;-1.0181,-.0487,-3.2441;-.9029,-1.721,-2.6633;1.9588,.1772,-.9409;1.6211,-1.2344,-1.9733;1.4123,.4087,-2.6168;-.2261,-2.3635,-.0816;-1.5152,-3.1592,.0901;.514,-2.6959,.6677;.2232,-2.6297,-1.0522;-1.3208,-4.2421,.023;-1.983,-2.9567,1.0655;-2.2442,-2.8961,-.6919; Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 RwB97XD def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:-.4167,-.9148,.0075;.1743,-.3269,1.2163;-.4857,-.9067,2.4698;.0562,1.1958,1.2579;1.2599,-.5735,1.2717;-.3831,-1.9992,2.5351;-.0245,-.4806,3.374;-1.5608,-.6631,2.4806;.666,1.6967,.4929;-.9924,1.5112,1.1294;.4007,1.5604,2.2372;-.1762,-.2007,-1.2518;-1.1185,-.6865,-2.3524;1.2854,-.2161,-1.7186;-.4488,.8487,-1.0716;-2.1646,-.6409,-2.0129;-1.0181,-.0487,-3.2441;-.9029,-1.721,-2.6633;1.9588,.1772,-.9409;1.6211,-1.2344,-1.9733;1.4123,.4087,-2.6168;-.2261,-2.3635,-.0816;-1.5152,-3.1592,.0901;.514,-2.6959,.6677;.2232,-2.6297,-1.0522;-1.3208,-4.2421,.023;-1.983,-2.9567,1.0655;-2.2442,-2.8961,-.6918; coments 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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "DIPEA.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 1 1 1 2 2 2 3 3 3 4 4 4 12 12 12 13 13 13 14 14 14 22 22 22 23 23 23 2 12 22 3 4 5 6 7 8 9 10 11 13 14 15 16 17 18 19 20 21 23 24 25 26 27 28 1.4684 1.4676 1.4639 1.5306 1.5278 1.1147 1.0993 1.1008 1.1024 1.0991 1.1026 1.1002 1.5281 1.5345 1.099 1.1008 1.1009 1.1015 1.1014 1.1021 1.1014 1.5246 1.1044 1.1021 1.1023 1.1006 1.1009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 1 3 3 4 2 2 2 6 6 7 2 2 2 9 9 10 1 1 1 13 13 14 12 12 12 16 16 17 12 12 12 19 19 20 1 1 1 23 23 24 22 22 22 26 26 27 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 22 22 22 22 22 22 23 23 23 23 23 23 12 22 22 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 23 24 25 24 25 25 26 27 28 27 28 28 116.4663 113.1982 114.0786 110.4232 112.9747 110.1392 108.7759 107.1885 107.1226 112.6364 110.2057 110.1753 107.2602 108.0619 108.359 113.1023 110.8197 109.286 108.4298 107.145 107.8651 111.2387 114.3455 106.4553 111.4128 105.5893 107.1998 110.5337 110.0517 112.4112 108.2026 108.1773 107.3171 111.343 111.6961 110.6133 107.8747 107.6343 107.4961 113.5477 110.1072 110.2227 109.4626 108.5275 104.5772 110.9006 111.2968 110.8094 108.036 107.9542 107.7024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 22 22 22 2 2 2 22 22 22 2 2 2 12 12 12 1 1 1 4 4 4 5 5 5 1 1 1 3 3 3 5 5 5 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 12 12 12 12 12 12 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 23 23 23 23 23 23 23 23 23 3 4 5 3 4 5 13 14 15 13 14 15 23 24 25 23 24 25 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 26 27 28 26 27 28 26 27 28 162.9747 40.9077 -78.8334 -61.8552 176.0778 56.3367 -165.2561 67.4594 -50.7096 59.9595 -67.325 174.506 110.7999 -12.3336 -127.199 -112.9306 123.9359 9.0705 58.9827 178.7206 -61.7548 -176.5106 -56.7727 62.7519 -61.001 58.7369 178.2615 -67.7667 54.2339 172.9704 169.2465 -68.7529 49.9836 53.6942 175.6949 -65.5687 52.8424 172.3017 -68.142 -178.2931 -58.8337 60.7225 -62.2419 57.2174 176.7737 -55.3813 65.291 -175.0162 177.4235 -61.9041 57.7887 62.3634 -176.9643 -57.2715 -179.5759 -59.2726 60.5479 -56.0895 64.2137 -175.9657 57.4861 177.7893 -62.3901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00204 0.00259 0.00316 0.00333 0.00370 0.00683 0.01010 0.01661 0.01872 0.04194 0.04276 0.04300 0.04331 0.04353 0.04364 0.04399 0.04452 0.04484 0.04505 0.04535 0.04589 0.04799 0.05033 0.05337 0.05656 0.05677 0.05742 0.08696 0.11702 0.11856 0.12021 0.12050 0.12184 0.12575 0.12995 0.13140 0.13303 0.13639 0.14024 0.14114 0.14329 0.14572 0.14952 0.15829 0.18828 0.18933 0.19711 0.20946 0.23517 0.24534 0.27580 0.28959 0.29928 0.30055 0.30174 0.31334 0.31708 0.33131 0.33822 0.34019 0.34055 0.34088 0.34118 0.34221 0.34250 0.34287 0.34376 0.34414 0.34472 0.34494 0.34566 0.34631 0.34667 0.34855 0.35452 0.40166 0.42768 0.45021 Angle between quadratic step and forces= 76.85 degrees. 1 2 0.00050925 0.00000020 0.00000018 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 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 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 2.77478 2.77332 2.76644 2.89249 2.88721 2.10640 2.07729 2.08028 2.08332 2.07702 2.08355 2.07908 2.88773 2.89973 2.07682 2.08015 2.08048 2.08154 2.08126 2.08264 2.08130 2.88102 2.08694 2.08274 2.08308 2.07987 2.08039 2.03272 1.97568 1.99105 1.92725 1.97178 1.92229 1.89850 1.87079 1.86964 1.96588 1.92345 1.92292 1.87204 1.88604 1.89122 1.97401 1.93417 1.90740 1.89246 1.87003 1.88260 1.94148 1.99571 1.85800 1.94452 1.84288 1.87099 1.92918 1.92077 1.96194 1.88849 1.88805 1.87304 1.94330 1.94946 1.93057 1.88277 1.87857 1.87616 1.98178 1.92173 1.92375 1.91048 1.89416 1.82522 1.93558 1.94250 1.93399 1.88558 1.88416 1.87976 2.84444 0.71397 -1.37590 -1.07958 3.07314 0.98326 -2.88426 1.17739 -0.88505 1.04649 -1.17504 3.04570 1.93382 -0.21526 -2.22004 -1.97101 2.16309 0.15831 1.02944 3.11926 -1.07782 -3.08069 -0.99087 1.09523 -1.06467 1.02515 3.11125 -1.18275 0.94656 3.01890 2.95391 -1.19996 0.87238 0.93714 3.06645 -1.14439 0.92227 3.00723 -1.18930 -3.11180 -1.02684 1.05981 -1.08633 0.99863 3.08528 -0.96659 1.13954 -3.05461 3.09662 -1.08043 1.00860 1.08845 -3.08861 -0.99958 -3.13419 -1.03450 1.05676 -0.97895 1.12074 -3.07118 1.00332 3.10301 -1.08891 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00006 0.00004 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00013 -0.00002 0.00003 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00013 0.00022 -0.00001 -0.00012 -0.00005 0.00009 0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00010 0.00006 -0.00011 0.00004 -0.00002 -0.00008 -0.00009 0.00000 0.00004 0.00004 0.00001 0.00000 0.00005 -0.00007 0.00002 0.00001 -0.00002 -0.00000 -0.00033 -0.00032 -0.00033 -0.00019 -0.00017 -0.00019 -0.00005 0.00005 -0.00018 -0.00013 -0.00003 -0.00025 0.00040 0.00041 0.00038 0.00046 0.00047 0.00044 -0.00043 -0.00042 -0.00043 -0.00042 -0.00041 -0.00042 -0.00045 -0.00044 -0.00044 0.00001 0.00002 0.00004 0.00002 0.00004 0.00006 0.00004 0.00006 0.00007 0.00003 -0.00000 -0.00001 0.00012 0.00009 0.00008 0.00014 0.00010 0.00009 0.00091 0.00106 0.00094 0.00101 0.00116 0.00104 0.00108 0.00124 0.00111 0.00044 0.00044 0.00041 0.00041 0.00041 0.00038 0.00044 0.00044 0.00041 -0.00002 -0.00002 0.00002 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00006 0.00004 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00013 -0.00002 0.00003 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00013 0.00022 -0.00001 -0.00012 -0.00005 0.00009 0.00001 -0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00010 0.00006 -0.00011 0.00004 -0.00002 -0.00008 -0.00009 0.00000 0.00004 0.00004 0.00001 0.00000 0.00005 -0.00007 0.00002 0.00001 -0.00002 -0.00000 -0.00033 -0.00032 -0.00033 -0.00019 -0.00017 -0.00019 -0.00005 0.00005 -0.00018 -0.00013 -0.00003 -0.00025 0.00040 0.00041 0.00038 0.00046 0.00047 0.00044 -0.00043 -0.00042 -0.00043 -0.00042 -0.00041 -0.00042 -0.00045 -0.00044 -0.00044 0.00001 0.00002 0.00004 0.00002 0.00004 0.00006 0.00004 0.00006 0.00007 0.00003 -0.00000 -0.00001 0.00012 0.00009 0.00008 0.00014 0.00010 0.00009 0.00091 0.00106 0.00094 0.00101 0.00116 0.00104 0.00108 0.00124 0.00111 0.00044 0.00044 0.00041 0.00041 0.00041 0.00038 0.00044 0.00044 0.00041 2.77476 2.77330 2.76646 2.89249 2.88719 2.10640 2.07729 2.08028 2.08333 2.07703 2.08355 2.07908 2.88772 2.89967 2.07685 2.08016 2.08048 2.08155 2.08124 2.08263 2.08130 2.88100 2.08695 2.08273 2.08308 2.07987 2.08040 2.03269 1.97566 1.99118 1.92723 1.97180 1.92231 1.89848 1.87079 1.86963 1.96588 1.92345 1.92293 1.87205 1.88603 1.89122 1.97401 1.93418 1.90738 1.89246 1.87001 1.88262 1.94136 1.99592 1.85798 1.94440 1.84283 1.87108 1.92919 1.92074 1.96197 1.88847 1.88806 1.87303 1.94340 1.94952 1.93046 1.88281 1.87855 1.87609 1.98169 1.92174 1.92379 1.91052 1.89417 1.82522 1.93563 1.94243 1.93401 1.88559 1.88414 1.87976 2.84411 0.71366 -1.37623 -1.07977 3.07296 0.98307 -2.88432 1.17744 -0.88523 1.04636 -1.17507 3.04545 1.93422 -0.21485 -2.21966 -1.97055 2.16356 0.15875 1.02901 3.11884 -1.07825 -3.08111 -0.99128 1.09481 -1.06511 1.02472 3.11081 -1.18275 0.94658 3.01894 2.95393 -1.19992 0.87244 0.93718 3.06651 -1.14431 0.92231 3.00723 -1.18931 -3.11168 -1.02675 1.05989 -1.08619 0.99873 3.08537 -0.96568 1.14061 -3.05367 3.09763 -1.07927 1.00964 1.08952 -3.08737 -0.99847 -3.13375 -1.03406 1.05717 -0.97854 1.12115 -3.07080 1.00376 3.10345 -1.08850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000007 0.002623 0.000509 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.773664e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0229506317 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.468352 0.000000 2.463222 1.530639 0.000000 2.498339 1.527848 2.486484 0.000000 2.127339 1.114661 2.143295 2.139999 0.000000 2.750590 2.201452 1.099254 3.468726 2.515638 0.000000 3.416921 2.172245 1.100834 2.700852 2.465390 1.771523 0.000000 2.736553 2.173067 1.102445 2.750500 3.070248 1.781911 1.786539 0.000000 2.868386 2.204582 3.465849 1.099113 2.472492 4.350970 3.676735 3.805063 0.000000 2.734125 2.178867 2.810591 1.102570 3.072362 3.830141 3.153158 2.622271 1.786041 0.000000 3.430116 2.157578 2.631752 1.100204 2.494764 3.656978 2.374627 2.975001 1.769590 1.780556 0.000000 1.467579 2.496120 3.800599 2.881495 2.927394 4.197436 4.636766 4.007778 2.711697 3.044153 3.950570 0.000000 2.472598 3.812643 4.868456 4.237614 4.336287 5.113835 5.833553 4.853254 4.118208 4.119291 5.331057 1.528118 0.000000 2.522909 3.140211 4.599637 3.516294 3.011705 4.904896 5.265052 5.092644 2.988849 4.035274 4.425684 1.534471 2.530195 0.000000 2.067691 2.646690 3.952732 2.408819 3.230071 4.595990 4.659460 4.017536 2.099902 2.362004 3.489441 1.099004 2.108461 2.135360 0.000000 2.685628 3.999664 4.794163 4.359372 4.745610 5.069858 5.798681 4.533997 4.444755 3.984937 5.430438 2.174135 1.100770 3.488567 2.459462 0.000000 3.418295 4.625408 5.802372 4.792790 5.084968 6.132428 6.706151 5.783092 4.455026 4.643377 5.886061 2.168154 1.100945 2.767918 2.418424 1.783510 0.000000 2.831929 4.260936 5.213991 4.980354 4.634534 5.231750 6.225685 5.292653 4.909574 4.983952 6.039988 2.198161 1.101501 2.818928 3.056619 1.783676 1.774070 0.000000 2.781144 2.844647 4.333917 3.080912 2.438715 4.722677 4.794184 4.980016 2.456790 3.843853 3.800065 2.190373 3.494005 1.101355 2.502857 4.338340 3.770638 3.841826 0.000000 2.859778 3.618071 4.928164 4.335396 3.331218 4.992735 5.645314 5.503508 3.947886 4.898536 5.198846 2.195346 2.819446 1.102084 3.071908 3.832179 3.160129 2.661523 1.781202 0.000000 3.461720 4.094669 5.586177 4.179935 4.013470 5.963480 6.224503 5.997629 3.447604 4.586065 5.090216 2.181194 2.770213 1.101374 2.458561 3.776284 2.551346 3.146088 1.777904 1.776922 0.000000 1.463939 2.447992 2.949440 3.813496 2.691409 2.646603 3.940415 3.352323 4.196582 4.131244 4.600681 2.459673 2.960606 3.094553 3.368668 3.233505 3.998405 2.745230 3.459394 2.874974 4.098343 0.000000 2.500152 3.484903 3.434619 4.774820 3.972806 2.933521 4.492322 3.456505 5.338472 4.813071 5.527623 3.513722 3.498086 4.447104 4.306892 3.344534 4.586780 3.166076 4.925725 4.218799 5.350348 1.524570 0.000000 2.115258 2.455276 2.729103 3.962713 2.329309 2.185707 3.538526 3.424012 4.398705 4.492428 4.537794 3.222931 3.977872 3.526959 4.063999 4.310902 4.965609 3.748848 3.595804 3.215049 4.607943 1.104361 2.160070 0.000000 2.115015 3.232847 3.984390 4.472010 3.271552 3.692392 4.926532 4.419390 4.615310 4.835688 5.329894 2.469745 2.695637 2.719975 3.542718 3.252686 3.606516 2.165547 3.302056 2.179323 3.618506 1.102141 2.146366 1.745569 0.000000 3.448023 4.357569 4.220136 5.743896 4.655995 3.495867 5.201800 4.348269 6.279963 5.867933 6.444777 4.389603 4.280800 5.102435 5.279638 4.222043 5.324480 3.707631 5.587065 4.656821 6.005631 2.176807 1.102317 2.484562 2.477830 0.000000 2.782489 3.404809 2.901141 4.630214 4.029768 2.374112 3.911005 2.727936 5.385123 4.576843 5.240130 4.028705 4.193201 5.093676 4.626242 3.856514 5.287734 4.074005 5.420794 5.018989 6.034313 2.180495 1.100620 2.541916 3.075513 1.782621 0.000000 2.784712 4.011376 4.128691 5.083048 4.639917 3.831645 5.224248 3.939323 5.564786 4.930348 5.952721 3.443194 2.984412 4.549197 4.170265 2.614886 4.015592 2.658257 5.212709 4.398132 5.291161 2.174583 1.100894 3.081556 2.507694 1.781917 1.777696 0.000000 1.6869065 1.4025712 0.9302146 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. 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= 230 230 230 230 230 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -370.679318825121 -370.679318825 1 3.659026891765e+02 -1.893597221495e+03 6.382193771187e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7527090508 LenY= 7527037167 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) 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. 8359 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=624205729. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24531 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.83D-15 1.15D-09 XBig12= 3.45D+01 1.45D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.83D-15 1.15D-09 XBig12= 1.10D+00 1.35D-01. 84 vectors produced by pass 2 Test12= 7.83D-15 1.15D-09 XBig12= 2.47D-02 1.93D-02. 84 vectors produced by pass 3 Test12= 7.83D-15 1.15D-09 XBig12= 2.28D-04 2.38D-03. 84 vectors produced by pass 4 Test12= 7.83D-15 1.15D-09 XBig12= 1.59D-06 1.98D-04. 84 vectors produced by pass 5 Test12= 7.83D-15 1.15D-09 XBig12= 7.64D-09 9.22D-06. 36 vectors produced by pass 6 Test12= 7.83D-15 1.15D-09 XBig12= 3.20D-11 4.42D-07. 3 vectors produced by pass 7 Test12= 7.83D-15 1.15D-09 XBig12= 1.26D-13 2.46D-08. 1 vectors produced by pass 8 Test12= 7.83D-15 1.15D-09 XBig12= 4.58D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 544 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.751 3.045 134.466 1.128 -0.511 136.732 98.325 0.714 101.473 0.676 -0.217 102.090 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT1337.500S Wed Dec 3 16:35:59 2025 -10.27663 -10.27603 -10.27491 -10.27474 -1.00388 -0.87080 -0.85034 -0.79633 -0.76543 -0.76171 -0.69431 -0.67077 -0.61400 -0.57986 -0.54379 -0.53907 -0.51916 -0.49607 -0.48263 -0.47733 -0.46950 -0.45815 -0.45502 -0.44560 -0.43607 -0.43231 -0.41752 -0.41060 -0.40307 -0.39364 -0.38604 -0.27500 0.13764 0.16081 0.16408 0.17045 0.19046 0.19348 0.20042 0.20944 0.21179 0.21813 0.23337 0.24396 0.24734 0.25574 0.26209 0.26502 0.27213 0.27608 0.28778 0.29374 0.30066 0.31173 0.33257 0.33468 0.34864 0.37464 0.38730 0.48145 0.49262 0.50856 0.51596 0.53127 0.54122 0.57304 0.57465 0.60578 0.61695 0.64189 0.64591 0.66786 0.67790 0.70274 0.70731 0.71657 0.73295 0.73562 0.74029 0.74894 0.75682 0.75785 0.75956 0.76584 0.76977 0.77396 0.77839 0.78815 0.79243 0.79498 0.80736 0.80897 0.81500 0.82065 0.82275 0.83417 0.83634 0.84753 0.85130 0.86554 0.86754 0.87992 0.94746 0.97558 1.00376 1.07118 1.09051 1.12277 1.14622 1.18141 1.18810 1.22461 1.23649 1.28667 1.30652 1.36216 1.38864 1.39879 1.42286 1.44756 1.47985 1.49531 1.52084 1.55310 1.61986 1.62798 1.64073 1.64380 1.65237 1.65836 1.65881 1.71056 1.75031 1.78026 1.82513 1.83937 1.85135 1.86593 1.87335 1.87688 1.88489 1.89143 1.89709 1.90082 1.90440 1.90862 1.92156 1.93974 1.94692 1.95413 1.96386 1.97322 1.98567 1.99867 2.01007 2.02444 2.04087 2.04389 2.06291 2.07120 2.07683 2.10553 2.11526 2.12587 2.13948 2.15036 2.15677 2.19466 2.22253 2.23238 2.29681 2.33638 2.35992 2.37473 2.38840 2.41420 2.44249 2.48563 2.49328 2.50439 2.52649 2.53172 2.56753 2.59502 2.60437 2.61188 2.63323 2.65566 2.67391 2.68209 2.69450 2.71140 2.77773 2.78162 2.79513 2.84199 2.89125 2.93711 2.95107 2.96403 2.99181 3.00313 3.01527 3.02076 3.03169 3.04443 3.07820 3.08826 3.10264 3.12667 3.15137 3.18128 3.19601 3.23003 3.32130 3.37049 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H -0.412310 -0.032603 -0.035096 -0.046478 0.007283 0.044147 0.037201 0.028805 0.047570 0.037184 0.041038 -0.055471 -0.027206 -0.039006 0.032521 0.036012 0.039632 0.034604 0.038486 0.032654 0.037106 0.056573 -0.053386 0.026922 0.033558 0.033132 0.028032 0.029096 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 12 13 14 22 23 N C C C C C C C C -0.412310 -0.025320 0.075057 0.079314 -0.022950 0.083042 0.069240 0.117053 0.036873 -0.00000 4.02371684e-01 5.47275839e-02 -7.86500451e-02 1.28750981e+02 3.04467470e+00 1.34466463e+02 1.12778561e+00 -5.10547034e-01 1.36731648e+02 -13.4273 -7.8242 -5.9451 -0.0006 0.0003 0.0008 78.1936 102.8239 138.0318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.1269 102.8149 137.9947 180.3184 213.0681 226.6539 239.7927 266.0828 278.4316 316.7130 337.1648 362.3540 387.8625 426.2167 453.6303 484.7623 520.7661 584.1655 742.9594 786.8146 868.7809 905.6123 925.1393 931.4639 951.2129 968.3766 976.2332 1028.5632 1087.1505 1106.2663 1129.9258 1137.1538 1154.9742 1176.7012 1196.4987 1250.7341 1260.5026 1338.6555 1347.9333 1351.6882 1362.4267 1380.5957 1388.1515 1390.0553 1399.9822 1403.3466 1411.2251 1420.8337 1447.1003 1450.3044 1454.4226 1455.9271 1458.9128 1460.3783 1467.4616 1469.4566 1474.7270 1487.0680 1497.6007 2922.1878 3038.6797 3042.8060 3045.5792 3046.2628 3048.0959 3049.8106 3096.0999 3110.7834 3136.9350 3139.1824 3140.1090 3141.0395 3143.0153 3143.8423 3148.3330 3151.4075 3157.2427 3158.1452 2.5746 2.4258 2.4140 2.6163 1.1014 1.0752 1.7085 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C1[X(C8H19N)] RwB97XD def2TZVPP SP #pwB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:-.4167,-.9148,.0075;.1743,-.3269,1.2163;-.4857,-.9067,2.4698;.0562,1.1958,1.2579;1.2599,-.5735,1.2717;-.3831,-1.9992,2.5351;-.0245,-.4806,3.374;-1.5608,-.6631,2.4806;.666,1.6967,.4929;-.9924,1.5112,1.1294;.4007,1.5604,2.2372;-.1762,-.2007,-1.2518;-1.1185,-.6865,-2.3524;1.2854,-.2161,-1.7186;-.4488,.8487,-1.0716;-2.1646,-.6409,-2.0129;-1.0181,-.0487,-3.2441;-.9029,-1.721,-2.6633;1.9588,.1772,-.9409;1.6211,-1.2344,-1.9733;1.4123,.4087,-2.6168;-.2261,-2.3635,-.0816;-1.5152,-3.1592,.0901;.514,-2.6959,.6677;.2232,-2.6297,-1.0522;-1.3208,-4.2421,.023;-1.983,-2.9567,1.0655;-2.2442,-2.8961,-.6918; chk=DIPEA.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "DIPEA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 609 A 545 A 545 782 609 37 37 518.8209209428 28 28 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0229506317 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.468352 0.000000 2.463222 1.530639 0.000000 2.498339 1.527848 2.486484 0.000000 2.127339 1.114661 2.143295 2.139999 0.000000 2.750590 2.201452 1.099254 3.468726 2.515638 0.000000 3.416921 2.172245 1.100834 2.700852 2.465390 1.771523 0.000000 2.736553 2.173067 1.102445 2.750500 3.070248 1.781911 1.786539 0.000000 2.868386 2.204582 3.465849 1.099113 2.472492 4.350970 3.676735 3.805063 0.000000 2.734125 2.178867 2.810591 1.102570 3.072362 3.830141 3.153158 2.622271 1.786041 0.000000 3.430116 2.157578 2.631752 1.100204 2.494764 3.656978 2.374627 2.975001 1.769590 1.780556 0.000000 1.467579 2.496120 3.800599 2.881495 2.927394 4.197436 4.636766 4.007778 2.711697 3.044153 3.950570 0.000000 2.472598 3.812643 4.868456 4.237614 4.336287 5.113835 5.833553 4.853254 4.118208 4.119291 5.331057 1.528118 0.000000 2.522909 3.140211 4.599637 3.516294 3.011705 4.904896 5.265052 5.092644 2.988849 4.035274 4.425684 1.534471 2.530195 0.000000 2.067691 2.646690 3.952732 2.408819 3.230071 4.595990 4.659460 4.017536 2.099902 2.362004 3.489441 1.099004 2.108461 2.135360 0.000000 2.685628 3.999664 4.794163 4.359372 4.745610 5.069858 5.798681 4.533997 4.444755 3.984937 5.430438 2.174135 1.100770 3.488567 2.459462 0.000000 3.418295 4.625408 5.802372 4.792790 5.084968 6.132428 6.706151 5.783092 4.455026 4.643377 5.886061 2.168154 1.100945 2.767918 2.418424 1.783510 0.000000 2.831929 4.260936 5.213991 4.980354 4.634534 5.231750 6.225685 5.292653 4.909574 4.983952 6.039988 2.198161 1.101501 2.818928 3.056619 1.783676 1.774070 0.000000 2.781144 2.844647 4.333917 3.080912 2.438715 4.722677 4.794184 4.980016 2.456790 3.843853 3.800065 2.190373 3.494005 1.101355 2.502857 4.338340 3.770638 3.841826 0.000000 2.859778 3.618071 4.928164 4.335396 3.331218 4.992735 5.645314 5.503508 3.947886 4.898536 5.198846 2.195346 2.819446 1.102084 3.071908 3.832179 3.160129 2.661523 1.781202 0.000000 3.461720 4.094669 5.586177 4.179935 4.013470 5.963480 6.224503 5.997629 3.447604 4.586065 5.090216 2.181194 2.770213 1.101374 2.458561 3.776284 2.551346 3.146088 1.777904 1.776922 0.000000 1.463939 2.447992 2.949440 3.813496 2.691409 2.646603 3.940415 3.352323 4.196582 4.131244 4.600681 2.459673 2.960606 3.094553 3.368668 3.233505 3.998405 2.745230 3.459394 2.874974 4.098343 0.000000 2.500152 3.484903 3.434619 4.774820 3.972806 2.933521 4.492322 3.456505 5.338472 4.813071 5.527623 3.513722 3.498086 4.447104 4.306892 3.344534 4.586780 3.166076 4.925725 4.218799 5.350348 1.524570 0.000000 2.115258 2.455276 2.729103 3.962713 2.329309 2.185707 3.538526 3.424012 4.398705 4.492428 4.537794 3.222931 3.977872 3.526959 4.063999 4.310902 4.965609 3.748848 3.595804 3.215049 4.607943 1.104361 2.160070 0.000000 2.115015 3.232847 3.984390 4.472010 3.271552 3.692392 4.926532 4.419390 4.615310 4.835688 5.329894 2.469745 2.695637 2.719975 3.542718 3.252686 3.606516 2.165547 3.302056 2.179323 3.618506 1.102141 2.146366 1.745569 0.000000 3.448023 4.357569 4.220136 5.743896 4.655995 3.495867 5.201800 4.348269 6.279963 5.867933 6.444777 4.389603 4.280800 5.102435 5.279638 4.222043 5.324480 3.707631 5.587065 4.656821 6.005631 2.176807 1.102317 2.484562 2.477830 0.000000 2.782489 3.404809 2.901141 4.630214 4.029768 2.374112 3.911005 2.727936 5.385123 4.576843 5.240130 4.028705 4.193201 5.093676 4.626242 3.856514 5.287734 4.074005 5.420794 5.018989 6.034313 2.180495 1.100620 2.541916 3.075513 1.782621 0.000000 2.784712 4.011376 4.128691 5.083048 4.639917 3.831645 5.224248 3.939323 5.564786 4.930348 5.952721 3.443194 2.984412 4.549197 4.170265 2.614886 4.015592 2.658257 5.212709 4.398132 5.291161 2.174583 1.100894 3.081556 2.507694 1.781917 1.777696 0.000000 C8H19N 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:.043,.1258,-.103;1.3094,-.5332,.2405;2.4904,.3982,-.0434;1.5238,-1.8436,-.5153;1.3339,-.7741,1.3285;2.431,1.3403,.5198;3.4361,-.0907,.2366;2.5312,.6439,-1.1173;.8192,-2.6331,-.2182;1.4343,-1.6878,-1.6031;2.5373,-2.2196,-.3105;-1.1277,-.746,-.2555;-2.2742,-.0161,-.9541;-1.5965,-1.4091,1.0464;-.8289,-1.5513,-.9411;-1.9294,.428,-1.9005;-3.0879,-.7218,-1.1818;-2.701,.7872,-.333;-.7806,-1.9729,1.5255;-1.9659,-.6663,1.7719;-2.4182,-2.1151,.8479;-.2105,1.3339,.6841;-.1274,2.62,-.1302;.4946,1.3892,1.5323;-1.206,1.2805,1.154;-.3174,3.5006,.505;.8658,2.739,-.5894;-.8727,2.6188,-.9404; 1.6869065 1.4025712 0.9302146 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 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= 607 607 607 607 607 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -370.893005983377 -371.079551013661 -0.186545030284 -371.080633322251 -0.001082308590 -371.080865984155 -0.000232661904 -371.080901232304 -0.000035248149 -371.080904306885 -0.000003074581 -371.080904728353 -0.000000421468 -371.080904752978 -0.000000024625 -371.080904755667 -0.000000002689 -371.080904755895 -0.000000000228 -371.080904755910 -0.000000000016 -371.080904755903 0.000000000007 -371.080904756 12 3.686653378748e+02 -1.897099574410e+03 6.385574953494e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526445220 LenY= 7526073730 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT2105.800S Wed Dec 3 16:38:16 2025 -14.40973 -10.30452 -10.30050 -10.29208 -10.26284 -10.26134 -10.26085 -10.26016 -10.25960 -1.01309 -0.87764 -0.85755 -0.80384 -0.77231 -0.76867 -0.70058 -0.67660 -0.61909 -0.58051 -0.54423 -0.53954 -0.51979 -0.49657 -0.48326 -0.47789 -0.46986 -0.45864 -0.45557 -0.44577 -0.43631 -0.43255 -0.41755 -0.41051 -0.40302 -0.39353 -0.38586 -0.27871 0.11541 0.13545 0.14037 0.14279 0.16681 0.17006 0.17338 0.17848 0.18100 0.18484 0.20101 0.21071 0.21935 0.22243 0.22659 0.23056 0.23411 0.23863 0.24257 0.25790 0.26068 0.26485 0.26982 0.27487 0.28485 0.29711 0.30696 0.31190 0.32773 0.33727 0.35175 0.36120 0.36867 0.37327 0.39007 0.39553 0.40322 0.41916 0.42965 0.43426 0.45025 0.45941 0.46361 0.47517 0.47964 0.48871 0.48956 0.49845 0.50735 0.51381 0.51682 0.52035 0.52373 0.53245 0.53533 0.53910 0.53961 0.54061 0.55039 0.55197 0.56399 0.56862 0.57342 0.57780 0.58595 0.59178 0.60514 0.61638 0.62662 0.63099 0.64265 0.65724 0.66389 0.68889 0.69587 0.69942 0.70544 0.72032 0.74672 0.77185 0.79923 0.81023 0.82333 0.83767 0.85812 0.86611 0.87328 0.88713 0.89783 0.91726 0.92056 0.92808 0.93460 0.95338 0.96078 0.97778 0.99702 1.00287 1.01113 1.02491 1.03261 1.04111 1.04563 1.05084 1.06482 1.07212 1.08155 1.08257 1.09153 1.10042 1.11510 1.12002 1.12643 1.15021 1.15203 1.17823 1.18297 1.19339 1.19887 1.20386 1.21105 1.22627 1.23319 1.24509 1.24990 1.26690 1.27747 1.28238 1.28907 1.31009 1.32161 1.32796 1.33111 1.34588 1.37079 1.37470 1.38380 1.38856 1.40248 1.40781 1.41832 1.43084 1.44159 1.45466 1.46340 1.48137 1.49406 1.49551 1.50493 1.51777 1.52295 1.53018 1.53938 1.54659 1.54866 1.56094 1.56900 1.57923 1.58837 1.59551 1.60441 1.61055 1.61308 1.61811 1.63001 1.64131 1.64802 1.66119 1.66743 1.67154 1.67307 1.68015 1.71026 1.71455 1.73196 1.74430 1.75211 1.76018 1.78588 1.79362 1.79961 1.81010 1.84357 1.85480 1.86438 1.90176 1.93640 1.95378 1.96637 2.02317 2.02754 2.06207 2.08530 2.11741 2.14266 2.16359 2.17471 2.18851 2.20770 2.22036 2.25063 2.26090 2.28560 2.29662 2.32722 2.33664 2.36218 2.36659 2.41677 2.43470 2.47145 2.52614 2.55543 2.57454 2.59079 2.60681 2.61839 2.62323 2.64345 2.64720 2.65498 2.67012 2.67630 2.67983 2.69662 2.70927 2.72758 2.73424 2.74369 2.75738 2.77828 2.81647 2.84010 2.85417 2.86472 2.87093 2.88667 2.89753 2.90588 2.90939 2.91606 2.92566 2.93379 2.94610 2.95556 2.96055 2.97036 2.98737 3.00360 3.00767 3.01185 3.04684 3.05270 3.05504 3.06510 3.08456 3.09717 3.10850 3.11718 3.12764 3.13251 3.15375 3.15587 3.16982 3.17693 3.18193 3.19187 3.19687 3.21110 3.21644 3.22970 3.23200 3.25650 3.26033 3.27478 3.27531 3.27859 3.28738 3.30606 3.32128 3.32728 3.33958 3.35630 3.35696 3.37168 3.38383 3.39049 3.41867 3.43168 3.43890 3.44443 3.45159 3.45546 3.46642 3.47879 3.49116 3.49269 3.50714 3.51072 3.53028 3.54026 3.55499 3.56849 3.57462 3.59342 3.60207 3.60629 3.62376 3.62899 3.63693 3.64196 3.65127 3.66324 3.67843 3.69328 3.70515 3.71194 3.72308 3.73728 3.74804 3.75802 3.77133 3.77452 3.78284 3.80444 3.81383 3.82900 3.83657 3.85002 3.86491 3.87836 3.89286 3.89552 3.91033 3.94440 3.94920 3.95920 3.96953 3.97966 3.98389 3.99806 4.00842 4.02553 4.02777 4.03879 4.06074 4.07033 4.07370 4.08002 4.09041 4.10031 4.11056 4.11661 4.12874 4.14108 4.15002 4.15993 4.16338 4.16627 4.17701 4.18364 4.19178 4.19905 4.21104 4.21815 4.22636 4.23272 4.23577 4.24426 4.25369 4.25780 4.26230 4.27400 4.28476 4.29970 4.30246 4.31140 4.32092 4.33701 4.34690 4.35515 4.36261 4.37797 4.38333 4.40656 4.42571 4.43132 4.43856 4.46386 4.47706 4.48784 4.49336 4.50799 4.51170 4.53536 4.54966 4.56249 4.56960 4.59644 4.60986 4.61755 4.63919 4.64134 4.66311 4.68903 4.69546 4.72359 4.73222 4.74882 4.75412 4.77354 4.78072 4.79228 4.81234 4.83315 4.83812 4.84954 4.86081 4.86222 4.87087 4.88689 4.89150 4.90766 4.92489 4.94081 4.95767 4.97671 4.98460 5.00197 5.00649 5.02617 5.03271 5.04516 5.07733 5.09971 5.11614 5.12998 5.15675 5.20998 5.22352 5.22739 5.23462 5.25053 5.26330 5.30359 5.30780 5.31953 5.33645 5.34699 5.37290 5.37881 5.39933 5.40757 5.41913 5.42035 5.42469 5.42699 5.44322 5.45687 5.46418 5.47195 5.48013 5.48619 5.49702 5.51742 5.54322 5.54856 5.55917 5.57343 5.59719 5.60717 5.61823 5.62431 5.63213 5.65473 5.66237 5.67367 5.67792 5.69023 5.71621 5.73492 5.76927 5.78089 5.78442 5.79601 5.80100 5.82505 5.83210 5.84093 5.87376 5.88341 5.89774 5.90108 5.94247 5.98075 6.03876 6.14566 6.25364 6.32853 23.27034 23.33005 23.55574 23.69640 23.70352 23.74620 23.78891 23.81160 33.25095 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H -0.219990 0.062463 -0.277355 -0.279500 0.033348 0.088666 0.091639 0.073026 0.091925 0.081401 0.092249 0.088636 -0.281427 -0.313713 0.058216 0.081387 0.094702 0.081274 0.088730 0.083450 0.093166 -0.035240 -0.286582 0.078685 0.083859 0.082057 0.082135 0.082792 -0.00000 -0.1918 -0.6331 0.9562 1.1627 -59.5045 -60.2892 -61.9136 -0.2750 0.6094 1.6665 1.0646 0.2799 -1.3445 -0.2750 0.6094 1.6665 1.0990 -2.7740 -0.8558 -1.3306 -3.2568 1.1034 0.3318 0.9457 2.1877 -1.9799 -988.8450 -826.4999 -269.5945 -3.8190 4.4155 3.0545 9.4496 0.4741 3.8346 -296.2999 -213.8614 -182.5015 3.5404 3.5545 -1.4023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-371.0809048 RMSD=3.213e-09 Dipole=0.4469684,0.0539086,-0.0810906 Quadrupole=-1.7410158,0.942758,0.7982578,-0.2520332,0.5232594,-0.0283701 PG=C01 [X(C8H19N1)] 0 -0.4166696773 -0.9147850503 0.0075391293 0 0.1743148451 -0.3269075589 1.21633782 0 -0.4856952418 -0.9066694995 2.4697808835 0 0.0562141098 1.1958008792 1.2579408687 0 1.2599472693 -0.5735020056 1.2716807053 0 -0.383095889 -1.999171699 2.5351312337 0 -0.0244911009 -0.4806202836 3.3739981354 0 -1.5608347167 -0.6630692638 2.4806440625 0 0.6659827244 1.6967167843 0.4928818629 0 -0.9924375489 1.511187565 1.1294078395 0 0.4007093364 1.5603712792 2.2371548213 0 -0.1762158831 -0.2006543416 -1.2518204684 0 -1.1184944496 -0.6865408686 -2.3523527155 0 1.2854456076 -0.2160575456 -1.7186286625 0 -0.4487790008 0.8486547946 -1.0716256354 0 -2.1646271532 -0.6409060835 -2.0129144375 0 -1.018125369 -0.0486685672 -3.2440506684 0 -0.9029417642 -1.7210255738 -2.6632918764 0 1.9587883959 0.1772285156 -0.9408638551 0 1.6211035603 -1.2344266467 -1.9732782085 0 1.4122534123 0.4086636973 -2.6167759012 0 -0.2260643594 -2.363524888 -0.0815642733 0 -1.5151812054 -3.1591607458 0.0900639952 0 0.5139963076 -2.6958820728 0.6677441374 0 0.2231776595 -2.6296988804 -1.0521555955 0 -1.3207899847 -4.242125269 0.0229663247 0 -1.9830181991 -2.9567153283 1.0655175766 0 -2.2441525654 -2.8961430234 -0.6918504882 Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C8H19N)] RM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:-.4167,-.9148,.0075;.1743,-.3269,1.2163;-.4857,-.9067,2.4698;.0562,1.1958,1.2579;1.2599,-.5735,1.2717;-.3831,-1.9992,2.5351;-.0245,-.4806,3.374;-1.5608,-.6631,2.4806;.666,1.6967,.4929;-.9924,1.5112,1.1294;.4007,1.5604,2.2372;-.1762,-.2007,-1.2518;-1.1185,-.6865,-2.3524;1.2854,-.2161,-1.7186;-.4488,.8487,-1.0716;-2.1646,-.6409,-2.0129;-1.0181,-.0487,-3.2441;-.9029,-1.721,-2.6633;1.9588,.1772,-.9409;1.6211,-1.2344,-1.9733;1.4123,.4087,-2.6168;-.2261,-2.3635,-.0816;-1.5152,-3.1592,.0901;.514,-2.6959,.6677;.2232,-2.6297,-1.0522;-1.3208,-4.2421,.023;-1.983,-2.9567,1.0655;-2.2442,-2.8961,-.6918; chk=DIPEA.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "DIPEA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 609 A 545 A 545 782 609 37 37 518.8209209428 28 28 28 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.468352 0.000000 2.463222 1.530639 0.000000 2.498339 1.527848 2.486484 0.000000 2.127339 1.114661 2.143295 2.139999 0.000000 2.750590 2.201452 1.099254 3.468726 2.515638 0.000000 3.416921 2.172245 1.100834 2.700852 2.465390 1.771523 0.000000 2.736553 2.173067 1.102445 2.750500 3.070248 1.781911 1.786539 0.000000 2.868386 2.204582 3.465849 1.099113 2.472492 4.350970 3.676735 3.805063 0.000000 2.734125 2.178867 2.810591 1.102570 3.072362 3.830141 3.153158 2.622271 1.786041 0.000000 3.430116 2.157578 2.631752 1.100204 2.494764 3.656978 2.374627 2.975001 1.769590 1.780556 0.000000 1.467579 2.496120 3.800599 2.881495 2.927394 4.197436 4.636766 4.007778 2.711697 3.044153 3.950570 0.000000 2.472598 3.812643 4.868456 4.237614 4.336287 5.113835 5.833553 4.853254 4.118208 4.119291 5.331057 1.528118 0.000000 2.522909 3.140211 4.599637 3.516294 3.011705 4.904896 5.265052 5.092644 2.988849 4.035274 4.425684 1.534471 2.530195 0.000000 2.067691 2.646690 3.952732 2.408819 3.230071 4.595990 4.659460 4.017536 2.099902 2.362004 3.489441 1.099004 2.108461 2.135360 0.000000 2.685628 3.999664 4.794163 4.359372 4.745610 5.069858 5.798681 4.533997 4.444755 3.984937 5.430438 2.174135 1.100770 3.488567 2.459462 0.000000 3.418295 4.625408 5.802372 4.792790 5.084968 6.132428 6.706151 5.783092 4.455026 4.643377 5.886061 2.168154 1.100945 2.767918 2.418424 1.783510 0.000000 2.831929 4.260936 5.213991 4.980354 4.634534 5.231750 6.225685 5.292653 4.909574 4.983952 6.039988 2.198161 1.101501 2.818928 3.056619 1.783676 1.774070 0.000000 2.781144 2.844647 4.333917 3.080912 2.438715 4.722677 4.794184 4.980016 2.456790 3.843853 3.800065 2.190373 3.494005 1.101355 2.502857 4.338340 3.770638 3.841826 0.000000 2.859778 3.618071 4.928164 4.335396 3.331218 4.992735 5.645314 5.503508 3.947886 4.898536 5.198846 2.195346 2.819446 1.102084 3.071908 3.832179 3.160129 2.661523 1.781202 0.000000 3.461720 4.094669 5.586177 4.179935 4.013470 5.963480 6.224503 5.997629 3.447604 4.586065 5.090216 2.181194 2.770213 1.101374 2.458561 3.776284 2.551346 3.146088 1.777904 1.776922 0.000000 1.463939 2.447992 2.949440 3.813496 2.691409 2.646603 3.940415 3.352323 4.196582 4.131244 4.600681 2.459673 2.960606 3.094553 3.368668 3.233505 3.998405 2.745230 3.459394 2.874974 4.098343 0.000000 2.500152 3.484903 3.434619 4.774820 3.972806 2.933521 4.492322 3.456505 5.338472 4.813071 5.527623 3.513722 3.498086 4.447104 4.306892 3.344534 4.586780 3.166076 4.925725 4.218799 5.350348 1.524570 0.000000 2.115258 2.455276 2.729103 3.962713 2.329309 2.185707 3.538526 3.424012 4.398705 4.492428 4.537794 3.222931 3.977872 3.526959 4.063999 4.310902 4.965609 3.748848 3.595804 3.215049 4.607943 1.104361 2.160070 0.000000 2.115015 3.232847 3.984390 4.472010 3.271552 3.692392 4.926532 4.419390 4.615310 4.835688 5.329894 2.469745 2.695637 2.719975 3.542718 3.252686 3.606516 2.165547 3.302056 2.179323 3.618506 1.102141 2.146366 1.745569 0.000000 3.448023 4.357569 4.220136 5.743896 4.655995 3.495867 5.201800 4.348269 6.279963 5.867933 6.444777 4.389603 4.280800 5.102435 5.279638 4.222043 5.324480 3.707631 5.587065 4.656821 6.005631 2.176807 1.102317 2.484562 2.477830 0.000000 2.782489 3.404809 2.901141 4.630214 4.029768 2.374112 3.911005 2.727936 5.385123 4.576843 5.240130 4.028705 4.193201 5.093676 4.626242 3.856514 5.287734 4.074005 5.420794 5.018989 6.034313 2.180495 1.100620 2.541916 3.075513 1.782621 0.000000 2.784712 4.011376 4.128691 5.083048 4.639917 3.831645 5.224248 3.939323 5.564786 4.930348 5.952721 3.443194 2.984412 4.549197 4.170265 2.614886 4.015592 2.658257 5.212709 4.398132 5.291161 2.174583 1.100894 3.081556 2.507694 1.781917 1.777696 0.000000 C8H19N 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:.043,.1258,-.103;1.3094,-.5332,.2405;2.4904,.3982,-.0434;1.5238,-1.8436,-.5153;1.3339,-.7741,1.3285;2.431,1.3403,.5198;3.4361,-.0907,.2366;2.5312,.6439,-1.1173;.8192,-2.6331,-.2182;1.4343,-1.6878,-1.6031;2.5373,-2.2196,-.3105;-1.1277,-.746,-.2555;-2.2742,-.0161,-.9541;-1.5965,-1.4091,1.0464;-.8289,-1.5513,-.9411;-1.9294,.428,-1.9005;-3.0879,-.7218,-1.1818;-2.701,.7872,-.333;-.7806,-1.9729,1.5255;-1.9659,-.6663,1.7719;-2.4182,-2.1151,.8479;-.2105,1.3339,.6841;-.1274,2.62,-.1302;.4946,1.3892,1.5323;-1.206,1.2805,1.154;-.3174,3.5006,.505;.8658,2.739,-.5894;-.8727,2.6188,-.9404; 1.6869065 1.4025712 0.9302146 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 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= 607 607 607 607 607 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -371.109904012503 -371.124115939822 -0.014211927319 -371.124855082484 -0.000739142662 -371.126001991978 -0.001146909494 -371.126065677999 -0.000063686021 -371.126085635694 -0.000019957695 -371.126085970244 -0.000000334550 -371.126086021280 -0.000000051036 -371.126086023017 -0.000000001737 -371.126086023133 -0.000000000116 -371.126086023165 -0.000000000031 -371.126086023173 -0.000000000009 -371.126086023 12 3.690538578720e+02 -1.897338059016e+03 6.383393280599e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526445220 LenY= 7526073730 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT1128.900S Wed Dec 3 16:39:31 2025 -14.15016 -10.07082 -10.06689 -10.05894 -10.02972 -10.02835 -10.02784 -10.02739 -10.02655 -0.87529 -0.74085 -0.72188 -0.67152 -0.64017 -0.63696 -0.56963 -0.54670 -0.49274 -0.45187 -0.42007 -0.41494 -0.39667 -0.37623 -0.36405 -0.35967 -0.35280 -0.34233 -0.33942 -0.33143 -0.32204 -0.31887 -0.30542 -0.29902 -0.29197 -0.28263 -0.27586 -0.16965 0.05237 0.07238 0.07648 0.07918 0.09572 0.09827 0.10298 0.11289 0.11389 0.11472 0.13014 0.13874 0.14271 0.15047 0.15183 0.15331 0.15936 0.16165 0.16852 0.17640 0.18108 0.18631 0.19393 0.19667 0.20891 0.21946 0.22601 0.24407 0.25422 0.26244 0.27313 0.28871 0.29120 0.29434 0.31026 0.31335 0.32228 0.33013 0.34169 0.34579 0.36072 0.37165 0.37464 0.38898 0.39071 0.39191 0.39652 0.40707 0.41391 0.41906 0.42583 0.42622 0.43080 0.43992 0.44053 0.44349 0.44598 0.44998 0.45755 0.46358 0.46934 0.47259 0.47714 0.48315 0.48944 0.49538 0.50816 0.51884 0.53089 0.53439 0.54986 0.56019 0.56784 0.59548 0.60090 0.60665 0.61421 0.62963 0.65233 0.67768 0.70311 0.72184 0.73080 0.74618 0.76558 0.77138 0.77711 0.79327 0.80290 0.82226 0.82966 0.83592 0.84044 0.86163 0.86456 0.88597 0.90387 0.90727 0.91741 0.92882 0.93885 0.95034 0.95132 0.95556 0.97043 0.98137 0.98546 0.99341 0.99677 1.00889 1.02434 1.02663 1.03432 1.05754 1.06467 1.08770 1.09009 1.10362 1.11120 1.11574 1.12180 1.13887 1.14625 1.15616 1.16154 1.17883 1.18830 1.19536 1.19927 1.21761 1.23332 1.23652 1.23759 1.25326 1.27589 1.28528 1.28904 1.29353 1.30402 1.31635 1.32300 1.33633 1.34628 1.35775 1.36639 1.38105 1.39231 1.39770 1.40538 1.41592 1.42184 1.43129 1.43887 1.44946 1.45074 1.46438 1.47589 1.47866 1.49170 1.49683 1.50450 1.51303 1.51562 1.52190 1.53760 1.54910 1.55861 1.57487 1.57877 1.58461 1.58617 1.59606 1.63047 1.63386 1.64943 1.66104 1.66885 1.68290 1.71136 1.71423 1.72217 1.74269 1.77189 1.78082 1.79139 1.83192 1.86921 1.88326 1.89739 1.95108 1.96126 1.98650 2.02368 2.05529 2.08157 2.10177 2.11592 2.12489 2.14643 2.15752 2.18355 2.19494 2.22317 2.22919 2.26314 2.27115 2.28999 2.29630 2.34163 2.36631 2.40231 2.45938 2.48647 2.48876 2.51132 2.52614 2.53611 2.54290 2.56259 2.56594 2.57431 2.58804 2.59511 2.59684 2.62064 2.63116 2.64178 2.64786 2.67128 2.67923 2.70652 2.73933 2.76583 2.78065 2.78250 2.78878 2.80604 2.81006 2.81933 2.83204 2.83714 2.84750 2.86244 2.86806 2.87771 2.88420 2.89610 2.91494 2.92537 2.93274 2.95001 2.97068 2.98301 2.98574 2.99535 3.01083 3.02417 3.03966 3.04533 3.06056 3.07686 3.08350 3.09827 3.10574 3.11394 3.12210 3.13909 3.14279 3.15624 3.16557 3.17389 3.18149 3.20029 3.20317 3.21539 3.22369 3.23169 3.24004 3.25038 3.26902 3.27489 3.28161 3.29454 3.30977 3.33230 3.34272 3.35250 3.37768 3.39342 3.39768 3.42340 3.43406 3.44562 3.45512 3.45908 3.46722 3.47360 3.48478 3.49777 3.51397 3.52363 3.53911 3.54545 3.55677 3.56980 3.58506 3.59523 3.60682 3.61726 3.62171 3.63264 3.63995 3.65129 3.65958 3.66772 3.68063 3.69901 3.71243 3.72055 3.72315 3.74328 3.74562 3.75423 3.76891 3.77963 3.79485 3.81432 3.82644 3.83496 3.85231 3.87042 3.87818 3.88705 3.90243 3.93122 3.94726 3.94769 3.96335 3.97749 3.98212 4.00105 4.00252 4.01579 4.03341 4.04716 4.06033 4.06483 4.07192 4.08408 4.09719 4.10787 4.11799 4.12436 4.13426 4.14971 4.15599 4.16332 4.17354 4.17814 4.19479 4.20983 4.21864 4.22063 4.22374 4.23827 4.24646 4.26567 4.27000 4.27563 4.28446 4.29384 4.29951 4.30312 4.31461 4.33335 4.33968 4.34407 4.35557 4.37200 4.38039 4.38827 4.39445 4.41376 4.42982 4.44556 4.45501 4.47891 4.48954 4.50433 4.50863 4.52800 4.53522 4.54283 4.54408 4.56806 4.58000 4.59012 4.59817 4.63006 4.63989 4.64811 4.67056 4.67353 4.69725 4.72600 4.73160 4.75222 4.76745 4.78528 4.79353 4.80112 4.82003 4.83058 4.85039 4.86937 4.87217 4.87640 4.89268 4.90256 4.90445 4.91920 4.92863 4.93295 4.94569 4.97048 4.97906 5.00284 5.01507 5.03203 5.03530 5.04819 5.05801 5.07315 5.10173 5.12235 5.13839 5.15884 5.16722 5.20645 5.21861 5.25412 5.25908 5.27111 5.27202 5.30285 5.32191 5.32994 5.34904 5.35226 5.37583 5.38852 5.39983 5.40873 5.41957 5.43248 5.43925 5.44752 5.45985 5.46600 5.47178 5.48109 5.48779 5.50040 5.50799 5.52085 5.54261 5.55725 5.56032 5.58152 5.60077 5.60723 5.61581 5.62353 5.64436 5.65240 5.68319 5.68997 5.70416 5.72471 5.74671 5.77733 5.81911 5.82757 5.84233 5.84692 5.86018 5.87487 5.88401 5.89376 5.93524 5.93980 5.94988 5.95725 5.99289 6.03486 6.08528 6.18629 6.29141 6.38942 23.25896 23.31883 23.54740 23.69226 23.69931 23.74276 23.78581 23.80873 33.29095 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H -0.311792 0.111884 -0.464575 -0.452444 0.081729 0.146140 0.138478 0.120721 0.145372 0.125566 0.143685 0.174894 -0.471592 -0.516188 0.093580 0.130709 0.138779 0.131765 0.148879 0.138368 0.142986 -0.114920 -0.442479 0.144503 0.137017 0.128605 0.126917 0.123412 -0.00000 -0.1804 -0.6028 0.8205 1.0340 -59.1230 -60.0276 -61.7292 -0.2576 0.5705 1.6128 1.1703 0.2656 -1.4359 -0.2576 0.5705 1.6128 1.2380 -2.3249 -1.2592 -1.2294 -3.3496 0.7273 0.2210 0.9086 2.0006 -1.8096 -976.3791 -815.5443 -265.0039 -3.4682 4.4061 2.5239 8.7261 0.2809 3.6646 -293.0544 -210.8688 -179.9510 3.3786 3.2293 -1.1905 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-371.126086 RMSD=2.628e-09 Dipole=0.3936338,0.0665373,-0.0781558 Quadrupole=-1.7671771,0.8923944,0.8747827,-0.2085651,0.4861861,-0.0127009 PG=C01 [X(C8H19N1)] 0 -0.4166696773 -0.9147850503 0.0075391293 0 0.1743148451 -0.3269075589 1.21633782 0 -0.4856952418 -0.9066694995 2.4697808835 0 0.0562141098 1.1958008792 1.2579408687 0 1.2599472693 -0.5735020056 1.2716807053 0 -0.383095889 -1.999171699 2.5351312337 0 -0.0244911009 -0.4806202836 3.3739981354 0 -1.5608347167 -0.6630692638 2.4806440625 0 0.6659827244 1.6967167843 0.4928818629 0 -0.9924375489 1.511187565 1.1294078395 0 0.4007093364 1.5603712792 2.2371548213 0 -0.1762158831 -0.2006543416 -1.2518204684 0 -1.1184944496 -0.6865408686 -2.3523527155 0 1.2854456076 -0.2160575456 -1.7186286625 0 -0.4487790008 0.8486547946 -1.0716256354 0 -2.1646271532 -0.6409060835 -2.0129144375 0 -1.018125369 -0.0486685672 -3.2440506684 0 -0.9029417642 -1.7210255738 -2.6632918764 0 1.9587883959 0.1772285156 -0.9408638551 0 1.6211035603 -1.2344266467 -1.9732782085 0 1.4122534123 0.4086636973 -2.6167759012 0 -0.2260643594 -2.363524888 -0.0815642733 0 -1.5151812054 -3.1591607458 0.0900639952 0 0.5139963076 -2.6958820728 0.6677441374 0 0.2231776595 -2.6296988804 -1.0521555955 0 -1.3207899847 -4.242125269 0.0229663247 0 -1.9830181991 -2.9567153283 1.0655175766 0 -2.2441525654 -2.8961430234 -0.6918504882 Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C8H19N)] RM06 def2TZVPP SP #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:-.4167,-.9148,.0075;.1743,-.3269,1.2163;-.4857,-.9067,2.4698;.0562,1.1958,1.2579;1.2599,-.5735,1.2717;-.3831,-1.9992,2.5351;-.0245,-.4806,3.374;-1.5608,-.6631,2.4806;.666,1.6967,.4929;-.9924,1.5112,1.1294;.4007,1.5604,2.2372;-.1762,-.2007,-1.2518;-1.1185,-.6865,-2.3524;1.2854,-.2161,-1.7186;-.4488,.8487,-1.0716;-2.1646,-.6409,-2.0129;-1.0181,-.0487,-3.2441;-.9029,-1.721,-2.6633;1.9588,.1772,-.9409;1.6211,-1.2344,-1.9733;1.4123,.4087,-2.6168;-.2261,-2.3635,-.0816;-1.5152,-3.1592,.0901;.514,-2.6959,.6677;.2232,-2.6297,-1.0522;-1.3208,-4.2421,.023;-1.983,-2.9567,1.0655;-2.2442,-2.8961,-.6918; chk=DIPEA.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "DIPEA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 609 A 545 A 545 782 609 37 37 518.8209209428 28 28 28 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.468352 0.000000 2.463222 1.530639 0.000000 2.498339 1.527848 2.486484 0.000000 2.127339 1.114661 2.143295 2.139999 0.000000 2.750590 2.201452 1.099254 3.468726 2.515638 0.000000 3.416921 2.172245 1.100834 2.700852 2.465390 1.771523 0.000000 2.736553 2.173067 1.102445 2.750500 3.070248 1.781911 1.786539 0.000000 2.868386 2.204582 3.465849 1.099113 2.472492 4.350970 3.676735 3.805063 0.000000 2.734125 2.178867 2.810591 1.102570 3.072362 3.830141 3.153158 2.622271 1.786041 0.000000 3.430116 2.157578 2.631752 1.100204 2.494764 3.656978 2.374627 2.975001 1.769590 1.780556 0.000000 1.467579 2.496120 3.800599 2.881495 2.927394 4.197436 4.636766 4.007778 2.711697 3.044153 3.950570 0.000000 2.472598 3.812643 4.868456 4.237614 4.336287 5.113835 5.833553 4.853254 4.118208 4.119291 5.331057 1.528118 0.000000 2.522909 3.140211 4.599637 3.516294 3.011705 4.904896 5.265052 5.092644 2.988849 4.035274 4.425684 1.534471 2.530195 0.000000 2.067691 2.646690 3.952732 2.408819 3.230071 4.595990 4.659460 4.017536 2.099902 2.362004 3.489441 1.099004 2.108461 2.135360 0.000000 2.685628 3.999664 4.794163 4.359372 4.745610 5.069858 5.798681 4.533997 4.444755 3.984937 5.430438 2.174135 1.100770 3.488567 2.459462 0.000000 3.418295 4.625408 5.802372 4.792790 5.084968 6.132428 6.706151 5.783092 4.455026 4.643377 5.886061 2.168154 1.100945 2.767918 2.418424 1.783510 0.000000 2.831929 4.260936 5.213991 4.980354 4.634534 5.231750 6.225685 5.292653 4.909574 4.983952 6.039988 2.198161 1.101501 2.818928 3.056619 1.783676 1.774070 0.000000 2.781144 2.844647 4.333917 3.080912 2.438715 4.722677 4.794184 4.980016 2.456790 3.843853 3.800065 2.190373 3.494005 1.101355 2.502857 4.338340 3.770638 3.841826 0.000000 2.859778 3.618071 4.928164 4.335396 3.331218 4.992735 5.645314 5.503508 3.947886 4.898536 5.198846 2.195346 2.819446 1.102084 3.071908 3.832179 3.160129 2.661523 1.781202 0.000000 3.461720 4.094669 5.586177 4.179935 4.013470 5.963480 6.224503 5.997629 3.447604 4.586065 5.090216 2.181194 2.770213 1.101374 2.458561 3.776284 2.551346 3.146088 1.777904 1.776922 0.000000 1.463939 2.447992 2.949440 3.813496 2.691409 2.646603 3.940415 3.352323 4.196582 4.131244 4.600681 2.459673 2.960606 3.094553 3.368668 3.233505 3.998405 2.745230 3.459394 2.874974 4.098343 0.000000 2.500152 3.484903 3.434619 4.774820 3.972806 2.933521 4.492322 3.456505 5.338472 4.813071 5.527623 3.513722 3.498086 4.447104 4.306892 3.344534 4.586780 3.166076 4.925725 4.218799 5.350348 1.524570 0.000000 2.115258 2.455276 2.729103 3.962713 2.329309 2.185707 3.538526 3.424012 4.398705 4.492428 4.537794 3.222931 3.977872 3.526959 4.063999 4.310902 4.965609 3.748848 3.595804 3.215049 4.607943 1.104361 2.160070 0.000000 2.115015 3.232847 3.984390 4.472010 3.271552 3.692392 4.926532 4.419390 4.615310 4.835688 5.329894 2.469745 2.695637 2.719975 3.542718 3.252686 3.606516 2.165547 3.302056 2.179323 3.618506 1.102141 2.146366 1.745569 0.000000 3.448023 4.357569 4.220136 5.743896 4.655995 3.495867 5.201800 4.348269 6.279963 5.867933 6.444777 4.389603 4.280800 5.102435 5.279638 4.222043 5.324480 3.707631 5.587065 4.656821 6.005631 2.176807 1.102317 2.484562 2.477830 0.000000 2.782489 3.404809 2.901141 4.630214 4.029768 2.374112 3.911005 2.727936 5.385123 4.576843 5.240130 4.028705 4.193201 5.093676 4.626242 3.856514 5.287734 4.074005 5.420794 5.018989 6.034313 2.180495 1.100620 2.541916 3.075513 1.782621 0.000000 2.784712 4.011376 4.128691 5.083048 4.639917 3.831645 5.224248 3.939323 5.564786 4.930348 5.952721 3.443194 2.984412 4.549197 4.170265 2.614886 4.015592 2.658257 5.212709 4.398132 5.291161 2.174583 1.100894 3.081556 2.507694 1.781917 1.777696 0.000000 C8H19N 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:.043,.1258,-.103;1.3094,-.5332,.2405;2.4904,.3982,-.0434;1.5238,-1.8436,-.5153;1.3339,-.7741,1.3285;2.431,1.3403,.5198;3.4361,-.0907,.2366;2.5312,.6439,-1.1173;.8192,-2.6331,-.2182;1.4343,-1.6878,-1.6031;2.5373,-2.2196,-.3105;-1.1277,-.746,-.2555;-2.2742,-.0161,-.9541;-1.5965,-1.4091,1.0464;-.8289,-1.5513,-.9411;-1.9294,.428,-1.9005;-3.0879,-.7218,-1.1818;-2.701,.7872,-.333;-.7806,-1.9729,1.5255;-1.9659,-.6663,1.7719;-2.4182,-2.1151,.8479;-.2105,1.3339,.6841;-.1274,2.62,-.1302;.4946,1.3892,1.5323;-1.206,1.2805,1.154;-.3174,3.5006,.505;.8658,2.739,-.5894;-.8727,2.6188,-.9404; 1.6869065 1.4025712 0.9302146 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 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= 607 607 607 607 607 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -370.874667956227 -370.888998526782 -0.014330570555 -370.888928844894 0.000069681888 -370.889340864008 -0.000412019114 -370.889354550503 -0.000013686494 -370.889358690903 -0.000004140401 -370.889358724666 -0.000000033763 -370.889358726497 -0.000000001831 -370.889358727049 -0.000000000553 -370.889358727056 -0.000000000006 -370.889358727 10 3.685467925083e+02 -1.896863995068e+03 6.386090567715e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526445220 LenY= 7526073730 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT1505.300S Wed Dec 3 16:41:09 2025 -14.36614 -10.25968 -10.25573 -10.24748 -10.21743 -10.21599 -10.21561 -10.21479 -10.21431 -0.92591 -0.78912 -0.76960 -0.71832 -0.68659 -0.68319 -0.61636 -0.59303 -0.53881 -0.50174 -0.46768 -0.46295 -0.44383 -0.42198 -0.40941 -0.40444 -0.39770 -0.38666 -0.38338 -0.37519 -0.36563 -0.36244 -0.34868 -0.34195 -0.33486 -0.32505 -0.31808 -0.21655 0.04336 0.06226 0.06622 0.06883 0.09007 0.09434 0.09540 0.10050 0.10369 0.10699 0.12193 0.13211 0.13910 0.14522 0.14628 0.15064 0.15659 0.15790 0.16159 0.17643 0.17957 0.18199 0.19056 0.19301 0.20427 0.21618 0.22465 0.23248 0.24726 0.25417 0.27026 0.27882 0.28572 0.28852 0.30464 0.31136 0.31619 0.33159 0.33908 0.34668 0.35818 0.36376 0.36995 0.37623 0.38050 0.38708 0.38755 0.39630 0.40605 0.41025 0.41374 0.41924 0.42019 0.43005 0.43282 0.43373 0.43580 0.43846 0.44402 0.44737 0.45876 0.46233 0.47047 0.47334 0.48717 0.48775 0.50369 0.50574 0.52449 0.52687 0.54262 0.55481 0.56125 0.58955 0.59368 0.59784 0.60922 0.62129 0.64642 0.67016 0.69476 0.70870 0.72024 0.73281 0.75656 0.76262 0.77007 0.78486 0.79518 0.81491 0.81959 0.82701 0.83197 0.85116 0.85833 0.87344 0.89397 0.89891 0.90930 0.92257 0.92920 0.93905 0.94075 0.94552 0.96003 0.96594 0.97601 0.97953 0.98578 0.99482 1.00897 1.01032 1.01843 1.03828 1.04479 1.07043 1.07405 1.08338 1.08947 1.09257 1.09740 1.11584 1.12319 1.13354 1.13730 1.15283 1.16363 1.16849 1.17300 1.18969 1.20461 1.20940 1.21160 1.22657 1.24775 1.25494 1.25776 1.26356 1.27445 1.28397 1.29340 1.30203 1.31167 1.32143 1.33494 1.33868 1.35499 1.35899 1.36490 1.37757 1.38102 1.39130 1.39703 1.40658 1.41225 1.42519 1.43632 1.44034 1.44938 1.45600 1.46194 1.47095 1.47412 1.47932 1.49647 1.50768 1.51702 1.53052 1.53333 1.54199 1.54247 1.55244 1.58144 1.58849 1.60303 1.61527 1.62190 1.63540 1.65938 1.66221 1.67016 1.69237 1.72206 1.72539 1.74368 1.78481 1.81458 1.83769 1.85190 1.90561 1.91539 1.94442 1.97295 2.00171 2.02829 2.04654 2.06136 2.07146 2.09537 2.10809 2.13303 2.14238 2.17051 2.17621 2.20948 2.21471 2.23777 2.24667 2.29017 2.30444 2.34802 2.40357 2.43037 2.43600 2.45559 2.46970 2.47677 2.48726 2.49841 2.51114 2.51461 2.52454 2.53045 2.53860 2.55634 2.57189 2.58133 2.58850 2.61314 2.62522 2.64188 2.67205 2.69811 2.71554 2.71820 2.72069 2.73985 2.74414 2.75188 2.76324 2.77150 2.78428 2.79153 2.79670 2.81666 2.81828 2.82998 2.84723 2.86651 2.86687 2.88163 2.90404 2.91034 2.91764 2.92307 2.93755 2.95038 2.96843 2.97413 2.98609 2.99839 3.00952 3.02074 3.03001 3.03760 3.04205 3.06013 3.06212 3.07601 3.08217 3.09299 3.09686 3.11738 3.11912 3.12823 3.13944 3.14060 3.14971 3.16437 3.18068 3.18389 3.19251 3.20361 3.22056 3.23994 3.24686 3.25457 3.28064 3.29770 3.30160 3.31728 3.32884 3.33203 3.34292 3.35351 3.35602 3.36117 3.37272 3.38002 3.40012 3.41185 3.42451 3.43090 3.44313 3.44945 3.46695 3.47492 3.48986 3.49748 3.50206 3.51342 3.51839 3.52808 3.54301 3.54770 3.56262 3.57684 3.58744 3.59947 3.60420 3.62138 3.62561 3.62894 3.64238 3.65783 3.67305 3.68989 3.70049 3.71037 3.72520 3.74282 3.74988 3.75324 3.76907 3.79945 3.81132 3.81505 3.82731 3.83926 3.84599 3.85787 3.86853 3.87991 3.89026 3.90248 3.92001 3.92202 3.92775 3.94291 3.94574 3.96338 3.96660 3.97060 3.98494 3.99489 4.00460 4.01671 4.01946 4.02711 4.03473 4.05006 4.05830 4.05913 4.06731 4.07499 4.08554 4.10019 4.10159 4.11075 4.11713 4.12310 4.12890 4.13696 4.14744 4.16485 4.16946 4.17525 4.18697 4.19965 4.21208 4.22032 4.22514 4.24163 4.25557 4.27084 4.28565 4.29942 4.30933 4.32705 4.33287 4.35084 4.35637 4.36639 4.36975 4.38845 4.39643 4.41213 4.41983 4.44642 4.46318 4.46856 4.48282 4.49082 4.51922 4.53848 4.54519 4.56928 4.58285 4.59768 4.59953 4.61292 4.62368 4.63528 4.65801 4.67540 4.68343 4.69068 4.70051 4.70903 4.71169 4.72826 4.73432 4.73974 4.75415 4.77452 4.78463 4.80384 4.81818 4.82866 4.83590 4.85415 4.86174 4.87457 4.90939 4.92229 4.93613 4.96049 4.97002 5.01414 5.02046 5.03069 5.04395 5.05955 5.07583 5.09201 5.11715 5.12363 5.13494 5.14760 5.16230 5.17864 5.17930 5.19421 5.20317 5.21011 5.21510 5.22799 5.23634 5.24317 5.24543 5.25825 5.27057 5.28120 5.29290 5.30516 5.33456 5.34573 5.35208 5.37522 5.38560 5.39001 5.40560 5.41498 5.42782 5.43443 5.46703 5.48200 5.50003 5.51413 5.53303 5.56890 5.60374 5.61614 5.61666 5.62317 5.63679 5.65464 5.66415 5.67046 5.70789 5.71774 5.72847 5.73916 5.77031 5.82184 5.88663 5.99331 6.10000 6.17253 23.13584 23.19569 23.42040 23.56253 23.56976 23.61218 23.65503 23.67781 33.12046 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H -0.178262 -0.176221 -0.491249 -0.507224 0.153394 0.181912 0.179218 0.157490 0.189757 0.162837 0.179903 -0.129959 -0.504733 -0.567078 0.200418 0.164845 0.179281 0.172182 0.191116 0.179649 0.184105 -0.356390 -0.494245 0.219971 0.217874 0.163212 0.164758 0.163440 -0.00000 -0.2044 -0.6015 0.9096 1.1095 -59.6003 -60.3250 -62.3188 -0.2439 0.6015 1.5971 1.1477 0.4230 -1.5708 -0.2439 0.6015 1.5971 1.2126 -2.3098 -0.9521 -1.2106 -3.2137 0.8406 0.0138 0.8511 2.1081 -1.6954 -989.8344 -825.5047 -271.1699 -3.0728 4.8023 2.5116 8.7747 0.4624 3.6777 -296.9021 -214.1370 -182.7993 3.1926 2.9794 -1.1729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-370.8893587 RMSD=6.790e-09 Dipole=0.4250875,0.050034,-0.0856842 Quadrupole=-1.8180695,0.9546155,0.8634539,-0.1154286,0.4919831,-0.0407099 PG=C01 [X(C8H19N1)] 0 -0.4166696773 -0.9147850503 0.0075391293 0 0.1743148451 -0.3269075589 1.21633782 0 -0.4856952418 -0.9066694995 2.4697808835 0 0.0562141098 1.1958008792 1.2579408687 0 1.2599472693 -0.5735020056 1.2716807053 0 -0.383095889 -1.999171699 2.5351312337 0 -0.0244911009 -0.4806202836 3.3739981354 0 -1.5608347167 -0.6630692638 2.4806440625 0 0.6659827244 1.6967167843 0.4928818629 0 -0.9924375489 1.511187565 1.1294078395 0 0.4007093364 1.5603712792 2.2371548213 0 -0.1762158831 -0.2006543416 -1.2518204684 0 -1.1184944496 -0.6865408686 -2.3523527155 0 1.2854456076 -0.2160575456 -1.7186286625 0 -0.4487790008 0.8486547946 -1.0716256354 0 -2.1646271532 -0.6409060835 -2.0129144375 0 -1.018125369 -0.0486685672 -3.2440506684 0 -0.9029417642 -1.7210255738 -2.6632918764 0 1.9587883959 0.1772285156 -0.9408638551 0 1.6211035603 -1.2344266467 -1.9732782085 0 1.4122534123 0.4086636973 -2.6167759012 0 -0.2260643594 -2.363524888 -0.0815642733 0 -1.5151812054 -3.1591607458 0.0900639952 0 0.5139963076 -2.6958820728 0.6677441374 0 0.2231776595 -2.6296988804 -1.0521555955 0 -1.3207899847 -4.242125269 0.0229663247 0 -1.9830181991 -2.9567153283 1.0655175766 0 -2.2441525654 -2.8961430234 -0.6918504882 Gaussian 16 3-Dec-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 78 C1[X(C8H19N)] RPBE1PBE def2TZVPP SP #pPBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:-.4167,-.9148,.0075;.1743,-.3269,1.2163;-.4857,-.9067,2.4698;.0562,1.1958,1.2579;1.2599,-.5735,1.2717;-.3831,-1.9992,2.5351;-.0245,-.4806,3.374;-1.5608,-.6631,2.4806;.666,1.6967,.4929;-.9924,1.5112,1.1294;.4007,1.5604,2.2372;-.1762,-.2007,-1.2518;-1.1185,-.6865,-2.3524;1.2854,-.2161,-1.7186;-.4488,.8487,-1.0716;-2.1646,-.6409,-2.0129;-1.0181,-.0487,-3.2441;-.9029,-1.721,-2.6633;1.9588,.1772,-.9409;1.6211,-1.2344,-1.9733;1.4123,.4087,-2.6168;-.2261,-2.3635,-.0816;-1.5152,-3.1592,.0901;.514,-2.6959,.6677;.2232,-2.6297,-1.0522;-1.3208,-4.2421,.023;-1.983,-2.9567,1.0655;-2.2442,-2.8961,-.6918; chk=DIPEA.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 14 12 12 12 1 1 1 1 1 1 1 12 12 12 1 1 1 1 1 1 1 12 12 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 1 1 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 0 0 1 1 1 1 1 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "DIPEA.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 609 A 545 A 545 782 609 37 37 518.8209209428 28 28 28 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0239692777 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 1.468352 0.000000 2.463222 1.530639 0.000000 2.498339 1.527848 2.486484 0.000000 2.127339 1.114661 2.143295 2.139999 0.000000 2.750590 2.201452 1.099254 3.468726 2.515638 0.000000 3.416921 2.172245 1.100834 2.700852 2.465390 1.771523 0.000000 2.736553 2.173067 1.102445 2.750500 3.070248 1.781911 1.786539 0.000000 2.868386 2.204582 3.465849 1.099113 2.472492 4.350970 3.676735 3.805063 0.000000 2.734125 2.178867 2.810591 1.102570 3.072362 3.830141 3.153158 2.622271 1.786041 0.000000 3.430116 2.157578 2.631752 1.100204 2.494764 3.656978 2.374627 2.975001 1.769590 1.780556 0.000000 1.467579 2.496120 3.800599 2.881495 2.927394 4.197436 4.636766 4.007778 2.711697 3.044153 3.950570 0.000000 2.472598 3.812643 4.868456 4.237614 4.336287 5.113835 5.833553 4.853254 4.118208 4.119291 5.331057 1.528118 0.000000 2.522909 3.140211 4.599637 3.516294 3.011705 4.904896 5.265052 5.092644 2.988849 4.035274 4.425684 1.534471 2.530195 0.000000 2.067691 2.646690 3.952732 2.408819 3.230071 4.595990 4.659460 4.017536 2.099902 2.362004 3.489441 1.099004 2.108461 2.135360 0.000000 2.685628 3.999664 4.794163 4.359372 4.745610 5.069858 5.798681 4.533997 4.444755 3.984937 5.430438 2.174135 1.100770 3.488567 2.459462 0.000000 3.418295 4.625408 5.802372 4.792790 5.084968 6.132428 6.706151 5.783092 4.455026 4.643377 5.886061 2.168154 1.100945 2.767918 2.418424 1.783510 0.000000 2.831929 4.260936 5.213991 4.980354 4.634534 5.231750 6.225685 5.292653 4.909574 4.983952 6.039988 2.198161 1.101501 2.818928 3.056619 1.783676 1.774070 0.000000 2.781144 2.844647 4.333917 3.080912 2.438715 4.722677 4.794184 4.980016 2.456790 3.843853 3.800065 2.190373 3.494005 1.101355 2.502857 4.338340 3.770638 3.841826 0.000000 2.859778 3.618071 4.928164 4.335396 3.331218 4.992735 5.645314 5.503508 3.947886 4.898536 5.198846 2.195346 2.819446 1.102084 3.071908 3.832179 3.160129 2.661523 1.781202 0.000000 3.461720 4.094669 5.586177 4.179935 4.013470 5.963480 6.224503 5.997629 3.447604 4.586065 5.090216 2.181194 2.770213 1.101374 2.458561 3.776284 2.551346 3.146088 1.777904 1.776922 0.000000 1.463939 2.447992 2.949440 3.813496 2.691409 2.646603 3.940415 3.352323 4.196582 4.131244 4.600681 2.459673 2.960606 3.094553 3.368668 3.233505 3.998405 2.745230 3.459394 2.874974 4.098343 0.000000 2.500152 3.484903 3.434619 4.774820 3.972806 2.933521 4.492322 3.456505 5.338472 4.813071 5.527623 3.513722 3.498086 4.447104 4.306892 3.344534 4.586780 3.166076 4.925725 4.218799 5.350348 1.524570 0.000000 2.115258 2.455276 2.729103 3.962713 2.329309 2.185707 3.538526 3.424012 4.398705 4.492428 4.537794 3.222931 3.977872 3.526959 4.063999 4.310902 4.965609 3.748848 3.595804 3.215049 4.607943 1.104361 2.160070 0.000000 2.115015 3.232847 3.984390 4.472010 3.271552 3.692392 4.926532 4.419390 4.615310 4.835688 5.329894 2.469745 2.695637 2.719975 3.542718 3.252686 3.606516 2.165547 3.302056 2.179323 3.618506 1.102141 2.146366 1.745569 0.000000 3.448023 4.357569 4.220136 5.743896 4.655995 3.495867 5.201800 4.348269 6.279963 5.867933 6.444777 4.389603 4.280800 5.102435 5.279638 4.222043 5.324480 3.707631 5.587065 4.656821 6.005631 2.176807 1.102317 2.484562 2.477830 0.000000 2.782489 3.404809 2.901141 4.630214 4.029768 2.374112 3.911005 2.727936 5.385123 4.576843 5.240130 4.028705 4.193201 5.093676 4.626242 3.856514 5.287734 4.074005 5.420794 5.018989 6.034313 2.180495 1.100620 2.541916 3.075513 1.782621 0.000000 2.784712 4.011376 4.128691 5.083048 4.639917 3.831645 5.224248 3.939323 5.564786 4.930348 5.952721 3.443194 2.984412 4.549197 4.170265 2.614886 4.015592 2.658257 5.212709 4.398132 5.291161 2.174583 1.100894 3.081556 2.507694 1.781917 1.777696 0.000000 C8H19N 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 0 110.09230000000001 AuxInfo=1/0/N:23,3,4,13,14,22,2,12,1/E:(2,3,4,5)(7,8)/rA:28nNCCCHHHHHHHCCCHHHHHHHCCHHHHH/rB:s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;s1;s12;s12;s12;s13;s13;s13;s14;s14;s14;s1;s22;s22;s22;s23;s23;s23;/rC:.043,.1258,-.103;1.3094,-.5332,.2405;2.4904,.3982,-.0434;1.5238,-1.8436,-.5153;1.3339,-.7741,1.3285;2.431,1.3403,.5198;3.4361,-.0907,.2366;2.5312,.6439,-1.1173;.8192,-2.6331,-.2182;1.4343,-1.6878,-1.6031;2.5373,-2.2196,-.3105;-1.1277,-.746,-.2555;-2.2742,-.0161,-.9541;-1.5965,-1.4091,1.0464;-.8289,-1.5513,-.9411;-1.9294,.428,-1.9005;-3.0879,-.7218,-1.1818;-2.701,.7872,-.333;-.7806,-1.9729,1.5255;-1.9659,-.6663,1.7719;-2.4182,-2.1151,.8479;-.2105,1.3339,.6841;-.1274,2.62,-.1302;.4946,1.3892,1.5323;-1.206,1.2805,1.154;-.3174,3.5006,.505;.8658,2.739,-.5894;-.8727,2.6188,-.9404; 1.6869065 1.4025712 0.9302146 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 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= 607 607 607 607 607 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -370.731624921830 -370.742794946478 -0.011170024648 -370.742559582127 0.000235364350 -370.743066058792 -0.000506476665 -370.743068325485 -0.000002266693 -370.743069348345 -0.000001022859 -370.743069363959 -0.000000015615 -370.743069364544 -0.000000000585 -370.743069364651 -0.000000000107 -370.743069364637 0.000000000013 -370.743069365 10 3.683797845558e+02 -1.896667365831e+03 6.387496941270e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526445220 LenY= 7526073730 Requested convergence on RMS density matrix=1.00D-08 within 32 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. PT1330.200S Wed Dec 3 16:42:36 2025 -14.36178 -10.24321 -10.23927 -10.23012 -10.20090 -10.19934 -10.19882 -10.19789 -10.19748 -0.93881 -0.80118 -0.78099 -0.72713 -0.69522 -0.69166 -0.62409 -0.60055 -0.54324 -0.50553 -0.47049 -0.46528 -0.44575 -0.42325 -0.41005 -0.40489 -0.39751 -0.38618 -0.38306 -0.37412 -0.36482 -0.36149 -0.34651 -0.33963 -0.33232 -0.32363 -0.31627 -0.21033 0.05014 0.07020 0.07466 0.07710 0.10048 0.10403 0.10644 0.11176 0.11472 0.11876 0.13459 0.14359 0.15252 0.15499 0.15947 0.16352 0.16729 0.17118 0.17463 0.19066 0.19308 0.19658 0.20249 0.20642 0.21696 0.22912 0.23885 0.24417 0.25875 0.26855 0.28225 0.29204 0.29964 0.30466 0.32097 0.32587 0.33385 0.34942 0.36095 0.36466 0.38059 0.39061 0.39457 0.40727 0.41252 0.42203 0.42285 0.43152 0.43943 0.44646 0.44896 0.45218 0.45739 0.46441 0.46672 0.47079 0.47169 0.47266 0.48283 0.48457 0.49580 0.50043 0.50373 0.50857 0.51563 0.52348 0.53634 0.54834 0.55667 0.56264 0.57343 0.58796 0.59426 0.61839 0.62555 0.62923 0.63405 0.64980 0.67553 0.70113 0.72785 0.73869 0.75221 0.76703 0.78585 0.79499 0.80104 0.81492 0.82544 0.84518 0.84741 0.85455 0.86302 0.88012 0.88871 0.90522 0.92459 0.93163 0.93836 0.95189 0.95960 0.96831 0.97373 0.97912 0.99292 1.00011 1.00876 1.00957 1.01898 1.02809 1.04258 1.04861 1.05407 1.07792 1.07941 1.10546 1.11017 1.12086 1.12596 1.13187 1.13975 1.15361 1.16043 1.17312 1.17760 1.19437 1.20516 1.21088 1.21716 1.23932 1.24977 1.25627 1.26031 1.27498 1.30012 1.30362 1.31374 1.31779 1.33263 1.33675 1.34809 1.36080 1.37207 1.38484 1.39336 1.41266 1.42382 1.42632 1.43541 1.44869 1.45419 1.46011 1.47013 1.47661 1.47890 1.49020 1.49756 1.50881 1.51759 1.52495 1.53509 1.53998 1.54332 1.54855 1.55842 1.56976 1.57746 1.58969 1.59612 1.60002 1.60196 1.60857 1.63895 1.64243 1.65949 1.67240 1.67949 1.68746 1.71289 1.72198 1.72683 1.73686 1.76981 1.78189 1.79130 1.82745 1.86330 1.87976 1.89237 1.94883 1.95364 1.98870 2.01208 2.04431 2.06930 2.08975 2.10149 2.11589 2.13414 2.14655 2.17736 2.18717 2.21167 2.22422 2.25487 2.26420 2.28892 2.29316 2.34426 2.36201 2.39933 2.45437 2.48542 2.50431 2.52115 2.53687 2.54922 2.55291 2.57354 2.57709 2.58476 2.60135 2.60816 2.61060 2.62557 2.63891 2.65782 2.66443 2.67115 2.68489 2.70778 2.74556 2.76876 2.78174 2.79235 2.79791 2.81390 2.82420 2.83254 2.83589 2.84236 2.85224 2.86138 2.87438 2.88201 2.88925 2.89851 2.91339 2.92999 2.93436 2.94000 2.97388 2.97964 2.98238 2.99197 3.01224 3.02286 3.03496 3.04328 3.05367 3.05855 3.07907 3.08106 3.09410 3.10274 3.10703 3.11708 3.12154 3.13578 3.14173 3.15505 3.15774 3.18117 3.18599 3.20000 3.20069 3.20461 3.21201 3.23178 3.24669 3.25272 3.26457 3.28141 3.28335 3.29736 3.30906 3.31589 3.34524 3.35611 3.36379 3.36892 3.37513 3.38014 3.38998 3.40269 3.41609 3.41659 3.43163 3.43573 3.45492 3.46472 3.47955 3.49352 3.49915 3.51867 3.52711 3.53115 3.54786 3.55336 3.56119 3.56655 3.57580 3.58822 3.60337 3.61873 3.62963 3.63735 3.64814 3.66209 3.67269 3.68352 3.69618 3.69978 3.70728 3.72898 3.73988 3.75423 3.76162 3.77525 3.79057 3.80326 3.81817 3.82199 3.83555 3.86925 3.87414 3.88411 3.89536 3.90408 3.90842 3.92348 3.93399 3.95000 3.95260 3.96356 3.98535 3.99500 3.99825 4.00416 4.01528 4.02468 4.03460 4.04180 4.05294 4.06612 4.07469 4.08481 4.08780 4.09021 4.10138 4.10748 4.11602 4.12305 4.13484 4.14303 4.15038 4.15695 4.15954 4.16808 4.17815 4.18177 4.18631 4.19822 4.20895 4.22294 4.22620 4.23592 4.24451 4.26143 4.27076 4.27887 4.28744 4.30257 4.30685 4.33074 4.35024 4.35534 4.36287 4.38785 4.40134 4.41187 4.41763 4.43289 4.43633 4.45975 4.47540 4.48768 4.49446 4.52087 4.53519 4.54282 4.56449 4.56716 4.58800 4.61349 4.62111 4.64884 4.65734 4.67372 4.67945 4.69828 4.70636 4.71791 4.73783 4.75846 4.76389 4.77523 4.78654 4.78847 4.79650 4.81257 4.81773 4.83408 4.85114 4.86710 4.88377 4.90286 4.91096 4.92863 4.93244 4.95245 4.95937 4.97174 5.00481 5.02668 5.04290 5.05676 5.08355 5.13807 5.15115 5.15491 5.16219 5.17799 5.19026 5.23133 5.23544 5.24745 5.26566 5.27571 5.30151 5.30691 5.32714 5.33539 5.34713 5.34827 5.35300 5.35521 5.37092 5.38507 5.39212 5.39999 5.40824 5.41419 5.42458 5.44532 5.47129 5.47626 5.48690 5.50162 5.52522 5.53532 5.54661 5.55197 5.56053 5.58286 5.59088 5.60182 5.60603 5.61900 5.64483 5.66310 5.69765 5.70948 5.71312 5.72513 5.73020 5.75393 5.76059 5.76987 5.80224 5.81200 5.82529 5.82859 5.87086 5.90777 5.96607 6.07343 6.18171 6.25598 23.23980 23.29958 23.52620 23.66731 23.67447 23.71702 23.75970 23.78253 33.22784 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 N C C C H H H H H H H C C C H H H H H H H C C H H H H H -0.207493 0.087424 -0.273262 -0.289645 0.027700 0.084690 0.089424 0.068937 0.091360 0.081572 0.090267 0.099572 -0.280076 -0.317438 0.054841 0.078902 0.092790 0.079681 0.085758 0.081127 0.089444 0.003528 -0.302667 0.067263 0.070848 0.079003 0.082266 0.084184 -0.00000 -0.1905 -0.6317 0.9087 1.1230 -59.7017 -60.5134 -62.0209 -0.2937 0.5986 1.6653 1.0436 0.2319 -1.2755 -0.2937 0.5986 1.6653 1.0458 -3.1310 -1.0261 -1.2797 -3.1801 1.0405 0.3620 0.9856 2.1074 -2.0483 -993.1606 -831.5970 -271.2852 -4.2009 4.2717 3.0797 9.5757 0.3954 3.8791 -297.5655 -215.0240 -183.5728 3.7811 3.7886 -1.4743 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 AIMARA 2025-12-03T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-370.7430694 RMSD=2.200e-09 Dipole=0.4298552,0.0614628,-0.0814862 Quadrupole=-1.7051931,0.9261807,0.7790124,-0.2852299,0.5259197,-0.0123387 PG=C01 [X(C8H19N1)] 0 -0.4166696773 -0.9147850503 0.0075391293 0 0.1743148451 -0.3269075589 1.21633782 0 -0.4856952418 -0.9066694995 2.4697808835 0 0.0562141098 1.1958008792 1.2579408687 0 1.2599472693 -0.5735020056 1.2716807053 0 -0.383095889 -1.999171699 2.5351312337 0 -0.0244911009 -0.4806202836 3.3739981354 0 -1.5608347167 -0.6630692638 2.4806440625 0 0.6659827244 1.6967167843 0.4928818629 0 -0.9924375489 1.511187565 1.1294078395 0 0.4007093364 1.5603712792 2.2371548213 0 -0.1762158831 -0.2006543416 -1.2518204684 0 -1.1184944496 -0.6865408686 -2.3523527155 0 1.2854456076 -0.2160575456 -1.7186286625 0 -0.4487790008 0.8486547946 -1.0716256354 0 -2.1646271532 -0.6409060835 -2.0129144375 0 -1.018125369 -0.0486685672 -3.2440506684 0 -0.9029417642 -1.7210255738 -2.6632918764 0 1.9587883959 0.1772285156 -0.9408638551 0 1.6211035603 -1.2344266467 -1.9732782085 0 1.4122534123 0.4086636973 -2.6167759012 0 -0.2260643594 -2.363524888 -0.0815642733 0 -1.5151812054 -3.1591607458 0.0900639952 0 0.5139963076 -2.6958820728 0.6677441374 0 0.2231776595 -2.6296988804 -1.0521555955 0 -1.3207899847 -4.242125269 0.0229663247 0 -1.9830181991 -2.9567153283 1.0655175766 0 -2.2441525654 -2.8961430234 -0.6918504882