Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 16-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 29 29 173 (5D, 7F) def2SVP 60 60 60 60 60 60 60 60 60 60 60 60 C1[X(C6H15N)] C1[X(C6H15N)] C1[X(C6H15N)] C1[X(C6H15N)] C1[X(C6H15N)] C1[X(C6H15N)] C1[X(C6H15N)] C1[X(C6H15N)] C1[X(C6H15N)] C1[X(C6H15N)] C1[X(C6H15N)] C1[X(C6H15N)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 86.07090000000001 0 1 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;22/rA:22nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.657,.6019,0;-.167,-.7841,0;.903,-.7841,.0019;-.1691,1.2941,1.2016;-.5258,2.3029,1.2016;-.5274,.7891,2.0743;-.1648,1.2956,-1.1989;-.5198,.7918,-2.0735;.9052,1.2956,-1.1969;-.678,-1.5092,-1.2588;-.0143,-1.3164,-2.0757;-.7178,-2.5621,-1.0725;-1.657,-1.1529,-1.5029;1.3708,1.294,1.2044;1.726,1.8837,2.0236;1.7273,.2903,1.3064;1.7292,1.7081,.2851;-.6781,2.7475,-1.1989;.034,3.3776,-.708;-.8116,3.0786,-2.2076;-1.6132,2.7952,-.6811;-.5252,-1.289,.8727; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=A2.log chk=A2.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=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//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=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//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 2 4 7 3 10 22 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 1.47 1.47 1.47 1.07 1.54 1.07 1.07 1.07 1.54 1.07 1.07 1.54 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 1 1 1 3 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 7 7 3 10 22 10 22 22 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 22 22 22 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 3 10 22 3 10 22 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 -60.0001 179.9999 59.9999 59.9999 -60.0001 179.9999 179.9999 -60.0001 59.9999 59.9999 179.9999 -60.0001 60.0 -60.0 180.0 180.0 60.0 -60.0 85.2087 -154.7913 -34.7913 -34.7913 85.2087 -154.7913 -154.7913 -34.7913 85.2087 174.195 -65.805 54.195 54.195 174.195 -65.805 -65.805 54.195 174.195 90.994 -149.006 -29.006 -149.006 -29.006 90.994 -29.006 90.994 -149.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 180 A 173 A 280 180 347.1718555453 22 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00242 0.00285 0.00360 0.00625 0.00800 0.02453 0.03776 0.04125 0.04453 0.05115 0.05332 0.05347 0.05371 0.05481 0.05494 0.05527 0.05560 0.05616 0.09458 0.09832 0.10169 0.12945 0.13151 0.13308 0.15358 0.15764 0.15903 0.15968 0.16007 0.16008 0.16044 0.16103 0.16318 0.19425 0.20281 0.24833 0.26440 0.27496 0.28215 0.29490 0.30841 0.33357 0.36703 0.37066 0.37101 0.37130 0.37212 0.37220 0.37228 0.37230 0.37230 0.37230 0.37230 0.37240 0.37300 0.37374 0.39088 0.39875 0.43996 -5.48389585e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.75107 2.75318 2.74943 2.10296 2.88132 2.08193 2.08195 2.08330 2.89328 2.07979 2.10494 2.87671 2.07909 2.07936 2.07955 2.07940 2.08076 2.08051 2.07919 2.07824 2.08039 1.97983 1.96359 2.00394 1.95272 1.98141 1.87869 1.90579 1.84795 1.89131 1.89634 1.87336 2.03373 1.84130 1.90433 1.90513 1.87847 1.95100 1.99002 1.84061 1.88889 1.90756 1.96051 1.92486 1.92571 1.87214 1.88512 1.89334 1.92318 1.94703 1.95094 1.88015 1.87669 1.88290 1.96212 1.92028 1.92836 1.87331 1.88703 1.89047 -1.45375 2.66271 0.56946 0.85771 -1.30901 2.88092 -2.91767 -0.93446 1.20676 1.07377 3.05698 -1.08498 0.88660 -1.12669 2.98202 -3.09708 1.17283 -1.00165 1.13489 -3.06093 -0.96954 -1.05707 1.03030 3.12168 -3.06222 -0.97485 1.11653 -3.10217 -1.01464 1.09530 1.02638 3.11392 -1.05934 -0.97757 1.10996 -3.06329 1.21289 -2.98351 -0.89693 -2.98074 -0.89395 1.19263 -0.98463 1.10216 -3.09444 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00002 -0.00001 -0.00015 0.00004 0.00012 0.00005 0.00001 -0.00008 0.00005 -0.00007 0.00002 0.00012 -0.00000 -0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00005 0.00010 -0.00006 -0.00008 0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00009 0.00004 -0.00006 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00005 0.00001 0.00004 0.00052 0.00040 0.00041 0.00059 0.00047 0.00049 0.00024 0.00025 0.00019 0.00021 0.00022 0.00016 -0.00042 -0.00035 -0.00047 -0.00048 -0.00042 -0.00054 -0.00006 -0.00006 -0.00007 -0.00018 -0.00018 -0.00019 -0.00014 -0.00014 -0.00015 0.00031 0.00036 0.00032 0.00019 0.00025 0.00021 0.00026 0.00032 0.00027 -0.00020 -0.00027 -0.00020 -0.00022 -0.00029 -0.00023 -0.00034 -0.00041 -0.00034 0.00006 0.00003 -0.00005 0.00003 -0.00000 0.00002 0.00007 -0.00001 0.00002 0.00001 -0.00002 0.00007 0.00004 0.00004 0.00002 0.00002 0.00004 0.00003 0.00007 0.00004 -0.00001 0.00012 0.00005 -0.00030 -0.00009 0.00003 0.00014 -0.00010 0.00014 -0.00011 -0.00010 -0.00007 0.00004 0.00007 0.00001 0.00005 0.00006 -0.00004 -0.00018 0.00011 0.00013 -0.00004 0.00011 -0.00016 0.00005 -0.00001 -0.00000 0.00002 -0.00017 0.00003 0.00005 0.00003 0.00002 0.00005 -0.00002 0.00001 -0.00000 0.00003 -0.00004 0.00002 0.00005 0.00024 0.00026 -0.00023 -0.00004 -0.00003 -0.00007 -0.00007 -0.00003 0.00005 0.00005 0.00009 -0.00000 -0.00015 0.00008 -0.00008 -0.00023 0.00000 -0.00004 -0.00010 -0.00015 0.00014 0.00008 0.00003 0.00009 0.00003 -0.00002 0.00006 0.00001 0.00012 0.00016 0.00010 0.00022 0.00004 -0.00001 0.00010 -0.00013 -0.00010 -0.00006 -0.00009 -0.00005 -0.00002 0.00009 0.00013 0.00016 0.00003 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00004 -0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00004 0.00009 -0.00018 -0.00004 0.00004 0.00007 -0.00005 0.00007 -0.00008 0.00002 -0.00007 -0.00001 0.00003 -0.00000 0.00004 0.00003 0.00000 -0.00008 0.00005 0.00005 -0.00003 0.00013 -0.00014 0.00002 -0.00004 0.00001 0.00001 -0.00008 0.00007 -0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00006 0.00057 0.00064 0.00068 0.00035 0.00043 0.00046 0.00017 0.00018 0.00017 0.00026 0.00026 0.00025 -0.00042 -0.00050 -0.00039 -0.00057 -0.00064 -0.00053 -0.00010 -0.00016 -0.00022 -0.00004 -0.00010 -0.00016 -0.00005 -0.00011 -0.00017 0.00037 0.00037 0.00044 0.00035 0.00035 0.00042 0.00030 0.00030 0.00037 -0.00033 -0.00036 -0.00027 -0.00031 -0.00034 -0.00024 -0.00024 -0.00028 -0.00018 2.75110 2.75319 2.74942 2.10299 2.88128 2.08194 2.08199 2.08328 2.89328 2.07977 2.10491 2.87676 2.07910 2.07937 2.07956 2.07940 2.08078 2.08053 2.07922 2.07826 2.08037 1.97979 1.96368 2.00376 1.95268 1.98145 1.87875 1.90574 1.84802 1.89122 1.89637 1.87329 2.03372 1.84133 1.90433 1.90517 1.87851 1.95100 1.98994 1.84066 1.88894 1.90752 1.96064 1.92472 1.92573 1.87211 1.88513 1.89335 1.92310 1.94710 1.95093 1.88016 1.87668 1.88293 1.96209 1.92030 1.92837 1.87329 1.88700 1.89053 -1.45318 2.66335 0.57013 0.85807 -1.30858 2.88138 -2.91750 -0.93429 1.20693 1.07403 3.05724 -1.08473 0.88618 -1.12719 2.98163 -3.09764 1.17218 -1.00219 1.13478 -3.06109 -0.96976 -1.05711 1.03020 3.12153 -3.06228 -0.97497 1.11636 -3.10180 -1.01426 1.09574 1.02673 3.11427 -1.05891 -0.97727 1.11026 -3.06292 1.21256 -2.98388 -0.89720 -2.98104 -0.89430 1.19239 -0.98487 1.10188 -3.09462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.001780 0.000444 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.580658e-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 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 2 4 7 3 10 22 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 1.4558 1.4569 1.4549 1.1128 1.5247 1.1017 1.1017 1.1024 1.5311 1.1006 1.1139 1.5223 1.1002 1.1004 1.1005 1.1004 1.1011 1.101 1.1003 1.0998 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 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 2 2 4 1 1 1 3 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 7 7 3 10 22 10 22 22 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 113.4361 112.5056 114.8172 111.8828 113.5264 107.6408 109.1939 105.8795 108.3639 108.6525 107.3358 116.5242 105.4988 109.1101 109.1561 107.6287 111.784 114.0198 105.4591 108.2253 109.2951 112.329 110.2862 110.3349 107.266 108.0094 108.4803 110.1902 111.5565 111.7808 107.7249 107.5262 107.8824 112.4214 110.0239 110.4871 107.3328 108.1187 108.3158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 22 22 22 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 3 10 22 3 10 22 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 -83.2938 152.5622 32.6274 49.1433 -75.0007 165.0645 -167.1703 -53.5408 69.1424 61.5226 175.1521 -62.1646 50.7983 -64.5543 170.8571 -177.4493 67.198 -57.3905 65.0242 -175.3782 -55.5507 -60.5658 59.0317 178.8593 -175.4525 -55.855 63.9726 -177.7413 -58.1344 62.7559 58.8073 178.4142 -60.6955 -56.0108 63.5961 -175.5137 69.4934 -170.9428 -51.3902 -170.7837 -51.2198 68.3328 -56.4149 63.149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0150695697 C-PCM UFF 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 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;22/rA:22nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.657,.6019,0;-.167,-.784,0;.903,-.7841,.002;-.1691,1.2941,1.2016;-.5258,2.3029,1.2016;-.5274,.7891,2.0743;-.1648,1.2956,-1.1989;-.5198,.7918,-2.0735;.9052,1.2956,-1.1969;-.678,-1.5092,-1.2588;-.0143,-1.3164,-2.0757;-.7178,-2.5621,-1.0725;-1.657,-1.1529,-1.5029;1.3708,1.294,1.2044;1.726,1.8837,2.0236;1.7273,.2903,1.3064;1.7292,1.7081,.2851;-.6781,2.7476,-1.1989;.034,3.3776,-.708;-.8116,3.0786,-2.2076;-1.6132,2.7952,-.6811;-.5252,-1.289,.8727; 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2.8705038 2.0178347 1.3572597 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;22/rA:22nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4512,.6003,-.1031;-.0713,-.8023,-.1913;.9956,-.9255,-.4831;-.1058,1.2151,1.1717;-.6229,2.1851,1.2467;-.5399,.5876,1.9674;-.0497,1.3609,-1.2766;-.4061,.8169,-2.1645;1.0584,1.4057,-1.381;-.9473,-1.6116,-1.1412;-.8458,-1.2826,-2.1862;-.6679,-2.6753,-1.1051;-2.0064,-1.5193,-.8569;1.3858,1.4194,1.4505;1.5293,1.8513,2.4523;1.9383,.4677,1.4134;1.8468,2.1065,.7241;-.6168,2.7728,-1.3239;-.1767,3.4277,-.5571;-.4097,3.2293,-2.3027;-1.7074,2.7551,-1.1741;-.16,-1.2363,.8174; 0.000000 1.455802 0.000000 2.136681 1.112839 0.000000 1.456919 2.434978 2.921206 0.000000 2.088810 3.361044 3.909852 1.101722 0.000000 2.072474 2.609877 3.263682 1.102433 1.754498 0.000000 1.454937 2.420270 2.636232 2.453336 2.715725 3.370768 0.000000 2.073159 2.574308 2.797797 3.373271 3.681725 4.140378 1.100577 0.000000 2.135518 2.750745 2.498900 2.812089 3.215406 3.799385 1.113884 1.762255 0.000000 2.493241 1.524731 2.163077 3.748119 4.496922 3.829621 3.108032 2.690234 3.631066 0.000000 2.835493 2.193154 2.533502 4.249911 4.884594 4.565450 2.906737 2.145122 3.391349 1.100208 0.000000 3.432216 2.167707 2.493171 4.542578 5.399617 4.483599 4.086835 3.658663 4.439661 1.100351 1.771968 0.000000 2.734887 2.168399 3.082919 3.899357 4.479055 3.816609 3.507224 3.119021 4.268903 1.100452 1.780478 1.785894 0.000000 2.541464 3.123194 3.064171 1.531057 2.159258 2.160378 3.082358 4.079416 2.850307 4.620307 5.050311 5.245444 5.046478 0.000000 3.466616 4.073315 4.075720 2.172069 2.489271 2.472503 4.079033 5.111785 3.887698 5.571223 6.080904 6.162149 5.900231 1.100372 0.000000 2.833226 2.868171 2.534993 2.189831 3.088168 2.542176 3.462091 4.291784 3.076105 4.379109 4.875599 4.797223 4.966227 1.101093 1.777911 0.000000 2.869404 3.602457 3.372595 2.192529 2.525531 3.090094 2.855752 3.883623 2.354552 5.011040 5.215865 5.703899 5.522033 1.100961 1.775551 1.780170 0.000000 2.497462 3.789648 4.121153 2.985860 2.636906 3.951378 1.522291 2.139304 2.163033 4.400613 4.152376 5.452678 4.535526 3.679527 4.440084 4.397129 3.272236 0.000000 2.876740 4.247083 4.508863 2.808773 2.235353 3.817210 2.192174 3.074537 2.508564 5.131239 5.028777 6.147174 5.283044 3.241117 3.801564 4.137356 2.735255 1.100261 0.000000 3.428036 4.563552 4.748465 4.027526 3.705990 5.022894 2.161792 2.416352 2.516065 5.007196 4.534387 6.030293 5.214274 4.537174 5.316867 5.191262 3.938829 1.099760 1.772295 0.000000 2.714474 4.037086 4.618481 3.231049 2.713217 3.991304 2.168514 2.535921 3.084379 4.432513 4.250897 5.529428 4.296626 4.270843 4.944051 5.021809 4.081163 1.100897 1.782113 1.783926 0.000000 2.074903 1.101708 1.767227 2.477493 3.479128 2.189367 3.338038 3.628711 3.646554 2.144065 3.081210 2.454496 2.508538 3.137326 3.880654 2.767964 3.899959 4.567972 4.862330 5.453326 4.721451 0.000000 C6H15N 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 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;22/rA:22nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1683,.0038,-.3467;1.3598,-.6544,.1693;1.2679,-.8883,1.2534;-.8948,-.9238,-.7101;-1.6524,-.3795,-1.2961;-.4621,-1.6641,-1.4031;-.254,1.1218,.4832;.6234,1.7658,.6465;-.5698,.7873,1.4977;2.6421,.1364,-.0659;2.6525,1.0891,.4843;3.515,-.4437,.269;2.7622,.3606,-1.1366;-1.585,-1.6581,.4426;-2.3383,-2.3578,.0502;-.8659,-2.2401,1.0398;-2.1013,-.9608,1.1203;-1.3583,1.9689,-.1335;-2.3204,1.4369,-.1776;-1.5139,2.8784,.4649;-1.0866,2.2704,-1.1569;1.4525,-1.6259,-.3419; 2.8677996 2.0180685 1.3569218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;22/rA:22nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4512,.6003,-.1031;-.0713,-.8023,-.1913;.9956,-.9255,-.4831;-.1058,1.2151,1.1717;-.6229,2.1851,1.2467;-.5399,.5876,1.9674;-.0497,1.3609,-1.2766;-.4061,.8169,-2.1645;1.0584,1.4057,-1.381;-.9473,-1.6116,-1.1412;-.8458,-1.2826,-2.1862;-.6679,-2.6753,-1.1051;-2.0064,-1.5193,-.8569;1.3858,1.4194,1.4505;1.5293,1.8513,2.4523;1.9383,.4677,1.4134;1.8468,2.1065,.7241;-.6168,2.7728,-1.3239;-.1767,3.4277,-.5571;-.4097,3.2293,-2.3027;-1.7074,2.7551,-1.1741;-.16,-1.2363,.8174; 0.000000 1.455802 0.000000 2.136681 1.112839 0.000000 1.456919 2.434978 2.921206 0.000000 2.088810 3.361044 3.909852 1.101722 0.000000 2.072474 2.609877 3.263682 1.102433 1.754498 0.000000 1.454937 2.420270 2.636232 2.453336 2.715725 3.370768 0.000000 2.073159 2.574308 2.797797 3.373271 3.681725 4.140378 1.100577 0.000000 2.135518 2.750745 2.498900 2.812089 3.215406 3.799385 1.113884 1.762255 0.000000 2.493241 1.524731 2.163077 3.748119 4.496922 3.829621 3.108032 2.690234 3.631066 0.000000 2.835493 2.193154 2.533502 4.249911 4.884594 4.565450 2.906737 2.145122 3.391349 1.100208 0.000000 3.432216 2.167707 2.493171 4.542578 5.399617 4.483599 4.086835 3.658663 4.439661 1.100351 1.771968 0.000000 2.734887 2.168399 3.082919 3.899357 4.479055 3.816609 3.507224 3.119021 4.268903 1.100452 1.780478 1.785894 0.000000 2.541464 3.123194 3.064171 1.531057 2.159258 2.160378 3.082358 4.079416 2.850307 4.620307 5.050311 5.245444 5.046478 0.000000 3.466616 4.073315 4.075720 2.172069 2.489271 2.472503 4.079033 5.111785 3.887698 5.571223 6.080904 6.162149 5.900231 1.100372 0.000000 2.833226 2.868171 2.534993 2.189831 3.088168 2.542176 3.462091 4.291784 3.076105 4.379109 4.875599 4.797223 4.966227 1.101093 1.777911 0.000000 2.869404 3.602457 3.372595 2.192529 2.525531 3.090094 2.855752 3.883623 2.354552 5.011040 5.215865 5.703899 5.522033 1.100961 1.775551 1.780170 0.000000 2.497462 3.789648 4.121153 2.985860 2.636906 3.951378 1.522291 2.139304 2.163033 4.400613 4.152376 5.452678 4.535526 3.679527 4.440084 4.397129 3.272236 0.000000 2.876740 4.247083 4.508863 2.808773 2.235353 3.817210 2.192174 3.074537 2.508564 5.131239 5.028777 6.147174 5.283044 3.241117 3.801564 4.137356 2.735255 1.100261 0.000000 3.428036 4.563552 4.748465 4.027526 3.705990 5.022894 2.161792 2.416352 2.516065 5.007196 4.534387 6.030293 5.214274 4.537174 5.316867 5.191262 3.938829 1.099760 1.772295 0.000000 2.714474 4.037086 4.618481 3.231049 2.713217 3.991304 2.168514 2.535921 3.084379 4.432513 4.250897 5.529428 4.296626 4.270843 4.944051 5.021809 4.081163 1.100897 1.782113 1.783926 0.000000 2.074903 1.101708 1.767227 2.477493 3.479128 2.189367 3.338038 3.628711 3.646554 2.144065 3.081210 2.454496 2.508538 3.137326 3.880654 2.767964 3.899959 4.567972 4.862330 5.453326 4.721451 0.000000 C6H15N 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 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;22/rA:22nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1683,.0038,-.3467;1.3598,-.6544,.1693;1.2679,-.8883,1.2534;-.8948,-.9238,-.7101;-1.6524,-.3795,-1.2961;-.4621,-1.6641,-1.4031;-.254,1.1218,.4832;.6234,1.7658,.6465;-.5698,.7873,1.4977;2.6421,.1364,-.0659;2.6525,1.0891,.4843;3.515,-.4437,.269;2.7622,.3606,-1.1366;-1.585,-1.6581,.4426;-2.3383,-2.3578,.0502;-.8659,-2.2401,1.0398;-2.1013,-.9608,1.1203;-1.3583,1.9689,-.1335;-2.3204,1.4369,-.1776;-1.5139,2.8784,.4649;-1.0866,2.2704,-1.1569;1.4525,-1.6259,-.3419; 2.8677996 2.0180685 1.3569218 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 1 -8.34835067e-02 -2.03929938e-01 4.07643235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 6 1 6 1 1 6 1 1 6 1 1 1 6 1 1 1 6 1 1 1 1 0.005338987 -0.004004708 0.002237468 -0.030745532 0.013449937 -0.033859261 0.023144587 -0.008305501 0.000625434 0.028092331 -0.015447161 -0.026311371 -0.009467428 0.017395248 0.003112776 -0.010364750 -0.009169495 0.017191137 -0.032999775 0.019025655 0.024092148 -0.005778677 -0.009516659 -0.014572505 0.022876417 -0.001974656 -0.011232543 0.013974358 0.008063200 0.026188277 0.009892323 0.000225032 -0.018302220 -0.000490352 -0.021093389 0.000275418 -0.019863232 0.004892067 -0.004734658 -0.025615895 0.007643650 0.015096756 0.010412782 0.010831997 0.015448011 0.011577115 -0.014836723 0.003994254 0.012324375 0.008746212 -0.011132305 0.014246472 -0.026534955 -0.006233487 0.010831035 0.016478069 0.008810821 -0.002113911 0.009943609 -0.018260756 -0.019000981 0.001876932 0.007715613 -0.006270250 -0.007688359 0.019850992 0.033859261 0.015431981 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) Closed 1 1 1 -292.123621405558 -292.123641620128 -0.000020214570 -292.123642827167 -0.000001207038 -292.123642847596 -0.000000020429 -292.123642850096 -0.000000002500 -292.123642850203 -0.000000000107 -292.123642850220 -0.000000000017 -292.123642850220 -0.000000000000 -292.123642850 8 2.884198353272e+02 -1.351790096800e+03 4.327403593047e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145656186 LenY= 3145623345 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 /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT4083.100S 2026-01-16T15:35:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 N C H C H H C H H C H H H C H H H C H H H H -0.444105 0.060467 0.008414 0.076899 0.025045 0.022267 0.047576 0.027174 0.001295 -0.039650 0.037189 0.030991 0.029735 -0.079980 0.027011 0.043619 0.033998 -0.024294 0.029987 0.031815 0.032082 0.022465 -0.00000 -14.42366 -10.31415 -10.31373 -10.31354 -10.28585 -10.28424 -10.28294 -1.01129 -0.85069 -0.84484 -0.79285 -0.72113 -0.70337 -0.63322 -0.57483 -0.55999 -0.53801 -0.52192 -0.49411 -0.48113 -0.47290 -0.45671 -0.45031 -0.44144 -0.42904 -0.42014 -0.41047 -0.39979 -0.28429 0.13288 0.15285 0.16425 0.16983 0.19705 0.20258 0.20844 0.21321 0.21918 0.22880 0.23177 0.24749 0.26199 0.26405 0.27378 0.28174 0.30949 0.32147 0.33685 0.34886 0.36197 0.49530 0.50006 0.51159 0.51937 0.53191 0.54909 0.55801 0.57853 0.59720 0.63723 0.68088 0.68650 0.69446 0.71009 0.71601 0.72818 0.74512 0.74916 0.75479 0.75882 0.76276 0.76486 0.77249 0.78603 0.79014 0.79286 0.79978 0.81010 0.81719 0.82560 0.82943 0.83496 0.85200 0.93402 0.95921 0.99205 1.02817 1.09929 1.11478 1.12358 1.19791 1.21236 1.25660 1.28121 1.30422 1.38705 1.40064 1.42706 1.45103 1.46607 1.50854 1.54099 1.62338 1.62949 1.63665 1.65710 1.71110 1.76675 1.80475 1.83248 1.84172 1.84993 1.85421 1.87305 1.88134 1.88217 1.89801 1.90428 1.91287 1.91600 1.93184 1.93926 1.95217 1.96304 1.97603 1.98946 2.00361 2.02404 2.03832 2.05942 2.07276 2.08350 2.11015 2.13622 2.15770 2.20902 2.22409 2.28035 2.32279 2.34237 2.37788 2.45080 2.46131 2.48791 2.49990 2.50342 2.51864 2.56451 2.59158 2.61809 2.63444 2.64867 2.65651 2.71889 2.76555 2.77915 2.82845 2.83927 2.91429 2.95075 2.97975 2.99860 3.01580 3.03216 3.04836 3.05464 3.06606 3.10809 3.12434 3.18618 3.24897 3.31093 3.32984 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 N C H C H H C H H C H H H C H H H C H H H H -0.421092 0.056313 0.006713 0.044382 0.031576 0.031410 0.053254 0.027151 0.003628 -0.058382 0.037991 0.038430 0.032622 -0.089412 0.040476 0.039352 0.040299 -0.066730 0.042798 0.042442 0.036715 0.030066 -0.00000 -1.05570609e-01 -1.46373064e-01 2.54842956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2683 -0.3720 0.6477 0.7937 -46.1231 -45.7565 -48.3805 -0.4937 0.8245 1.3748 0.6303 0.9968 -1.6271 -0.4937 0.8245 1.3748 -0.2626 0.6343 -1.1230 0.8349 -1.9688 -0.2583 -0.2754 -0.2400 -0.3563 -0.6916 -729.1228 -501.4491 -148.0709 -3.4727 5.0119 0.0072 8.2101 -0.4085 0.5020 -205.2474 -146.6263 -107.6548 3.3912 1.0135 -1.0402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -292.1236429 6.07E-9 8.513E-6 -1.8616949,0.7994943,1.0622006,-0.0424339,0.019186,-0.229099 C01 [X(C6H15N1)] 0.3103482 0.0092098 0.033382 -0.000003328 -0.000000513 -0.000011937 -0.000003126 -0.000017808 0.000016978 0.000004877 0.000004230 -0.000005952 0.000008640 0.000006369 0.000014698 -0.000003752 0.000010950 -0.000000223 0.000003445 0.000000291 -0.000009745 0.000021951 -0.000012348 -0.000006323 0.000000235 -0.000002719 0.000005384 -0.000009346 0.000006151 0.000008380 -0.000003240 0.000021655 0.000005562 -0.000004723 -0.000001574 -0.000004357 0.000006724 0.000004422 0.000003702 -0.000002818 -0.000001188 -0.000003558 0.000003407 -0.000012513 -0.000014238 -0.000008523 -0.000005203 -0.000003936 0.000005528 -0.000005538 -0.000002568 0.000000235 0.000004168 -0.000004475 -0.000025316 0.000001962 0.000001196 0.000002758 0.000004307 0.000010165 0.000006669 0.000003152 0.000000609 0.000009791 0.000002956 0.000005321 -0.000010086 -0.000011210 -0.000004683 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;22/rA:22nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4512,.6003,-.1031;-.0713,-.8023,-.1913;.9956,-.9255,-.4831;-.1058,1.2151,1.1717;-.6229,2.1851,1.2467;-.5399,.5876,1.9674;-.0497,1.3609,-1.2766;-.4061,.8169,-2.1645;1.0584,1.4057,-1.381;-.9473,-1.6116,-1.1412;-.8458,-1.2826,-2.1862;-.6679,-2.6753,-1.1051;-2.0064,-1.5193,-.8569;1.3858,1.4194,1.4505;1.5293,1.8513,2.4523;1.9383,.4677,1.4134;1.8468,2.1065,.7241;-.6168,2.7728,-1.3239;-.1767,3.4277,-.5571;-.4097,3.2293,-2.3027;-1.7074,2.7551,-1.1741;-.16,-1.2363,.8174; Gaussian 16 GINC-BERON211 GRUFOR coments ES64L-G16RevC.02 60 C1[X(C6H15N)] RwB97XD def2SVP Freq #P Geom=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 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;22/rA:22nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4512,.6003,-.1031;-.0713,-.8023,-.1913;.9956,-.9255,-.4831;-.1058,1.2151,1.1717;-.6229,2.1851,1.2467;-.5399,.5876,1.9674;-.0497,1.3609,-1.2766;-.4061,.8169,-2.1645;1.0584,1.4057,-1.381;-.9473,-1.6116,-1.1412;-.8458,-1.2826,-2.1862;-.6679,-2.6753,-1.1051;-2.0064,-1.5193,-.8569;1.3858,1.4194,1.4505;1.5293,1.8513,2.4523;1.9383,.4677,1.4134;1.8468,2.1065,.7241;-.6168,2.7728,-1.3239;-.1767,3.4277,-.5571;-.4097,3.2293,-2.3027;-1.7074,2.7551,-1.1741;-.16,-1.2363,.8174; 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 14 12 1 12 1 1 12 1 1 12 1 1 1 12 1 1 1 12 1 1 1 1 14.0030740 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 2 0 1 0 1 1 0 1 1 0 1 1 1 0 1 1 1 0 1 1 1 1 4.5500000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "A2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 2 2 2 4 4 4 7 7 7 10 10 10 14 14 14 18 18 18 2 4 7 3 10 22 5 6 14 8 9 18 11 12 13 15 16 17 19 20 21 1.4558 1.4569 1.4549 1.1128 1.5247 1.1017 1.1017 1.1024 1.5311 1.1006 1.1139 1.5223 1.1002 1.1004 1.1005 1.1004 1.1011 1.101 1.1003 1.0998 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 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 2 2 4 1 1 1 3 3 10 1 1 1 5 5 6 1 1 1 8 8 9 2 2 2 11 11 12 4 4 4 15 15 16 7 7 7 19 19 20 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 4 7 7 3 10 22 10 22 22 5 6 14 6 14 14 8 9 18 9 18 18 11 12 13 12 13 13 15 16 17 16 17 17 19 20 21 20 21 21 113.4361 112.5056 114.8172 111.8828 113.5264 107.6408 109.1939 105.8795 108.3639 108.6525 107.3358 116.5242 105.4988 109.1101 109.1561 107.6287 111.784 114.0198 105.4591 108.2253 109.2951 112.329 110.2862 110.3349 107.266 108.0094 108.4803 110.1902 111.5565 111.7808 107.7249 107.5262 107.8824 112.4214 110.0239 110.4871 107.3328 108.1187 108.3158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 7 7 7 2 2 2 7 7 7 2 2 2 4 4 4 1 1 1 3 3 3 22 22 22 1 1 1 5 5 5 6 6 6 1 1 1 8 8 8 9 9 9 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 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 2 2 2 2 2 2 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 3 10 22 3 10 22 5 6 14 5 6 14 8 9 18 8 9 18 11 12 13 11 12 13 11 12 13 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 -83.2938 152.5622 32.6274 49.1433 -75.0007 165.0645 -167.1703 -53.5408 69.1424 61.5226 175.1521 -62.1646 50.7983 -64.5543 170.8571 -177.4493 67.198 -57.3905 65.0242 -175.3782 -55.5507 -60.5658 59.0317 178.8593 -175.4525 -55.855 63.9726 -177.7413 -58.1344 62.7559 58.8073 178.4142 -60.6955 -56.0108 63.5961 -175.5137 69.4934 -170.9428 -51.3902 -170.7837 -51.2198 68.3328 -56.4149 63.149 -177.2984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00238 0.00286 0.00372 0.00524 0.00706 0.01827 0.04280 0.04304 0.04324 0.04342 0.04409 0.04444 0.04473 0.04485 0.04569 0.04716 0.05026 0.05141 0.08587 0.08657 0.09060 0.11757 0.11810 0.11910 0.12023 0.12084 0.12168 0.13539 0.13686 0.13944 0.15780 0.15907 0.16083 0.20403 0.21002 0.24346 0.25175 0.27332 0.28633 0.30246 0.30710 0.30931 0.31284 0.33463 0.33790 0.33919 0.34088 0.34294 0.34328 0.34412 0.34460 0.34521 0.34593 0.34600 0.34728 0.34774 0.38481 0.40218 0.41125 Angle between quadratic step and forces= 74.35 degrees. 1 2 0.00079725 0.00000041 0.00000030 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.75107 2.75318 2.74943 2.10296 2.88132 2.08193 2.08195 2.08330 2.89328 2.07979 2.10494 2.87671 2.07909 2.07936 2.07955 2.07940 2.08076 2.08051 2.07919 2.07824 2.08039 1.97983 1.96359 2.00394 1.95272 1.98141 1.87869 1.90579 1.84795 1.89131 1.89634 1.87336 2.03373 1.84130 1.90433 1.90513 1.87847 1.95100 1.99002 1.84061 1.88889 1.90756 1.96051 1.92486 1.92571 1.87214 1.88512 1.89334 1.92318 1.94703 1.95094 1.88015 1.87669 1.88290 1.96212 1.92028 1.92836 1.87331 1.88703 1.89047 -1.45375 2.66271 0.56946 0.85771 -1.30901 2.88092 -2.91767 -0.93446 1.20676 1.07377 3.05698 -1.08498 0.88660 -1.12669 2.98202 -3.09708 1.17283 -1.00165 1.13489 -3.06093 -0.96954 -1.05707 1.03030 3.12168 -3.06222 -0.97485 1.11653 -3.10217 -1.01464 1.09530 1.02638 3.11392 -1.05934 -0.97757 1.10996 -3.06329 1.21289 -2.98351 -0.89693 -2.98074 -0.89395 1.19263 -0.98463 1.10216 -3.09444 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00004 -0.00000 0.00003 -0.00005 0.00000 0.00004 -0.00003 -0.00002 -0.00003 -0.00005 0.00005 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00011 0.00010 -0.00023 0.00001 0.00004 0.00001 -0.00004 0.00009 -0.00011 0.00004 -0.00004 -0.00008 0.00005 0.00000 0.00004 0.00004 -0.00001 -0.00013 0.00009 0.00005 -0.00002 0.00014 -0.00019 0.00008 -0.00004 0.00001 0.00000 -0.00013 0.00007 0.00000 0.00002 -0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00009 0.00120 0.00121 0.00132 0.00085 0.00087 0.00097 0.00034 0.00039 0.00036 0.00053 0.00058 0.00055 -0.00043 -0.00056 -0.00042 -0.00072 -0.00085 -0.00071 0.00034 0.00025 0.00019 0.00034 0.00025 0.00018 0.00030 0.00021 0.00015 0.00054 0.00053 0.00063 0.00055 0.00054 0.00063 0.00047 0.00046 0.00055 -0.00030 -0.00035 -0.00023 -0.00030 -0.00035 -0.00022 -0.00018 -0.00023 -0.00010 0.00002 0.00004 -0.00000 0.00003 -0.00005 0.00000 0.00004 -0.00003 -0.00002 -0.00003 -0.00005 0.00005 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00011 0.00010 -0.00023 0.00001 0.00004 0.00001 -0.00004 0.00009 -0.00011 0.00004 -0.00004 -0.00008 0.00005 0.00000 0.00004 0.00004 -0.00001 -0.00013 0.00009 0.00005 -0.00002 0.00014 -0.00019 0.00008 -0.00004 0.00001 0.00000 -0.00013 0.00007 0.00000 0.00002 -0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00009 0.00120 0.00121 0.00132 0.00085 0.00087 0.00097 0.00034 0.00039 0.00036 0.00053 0.00058 0.00055 -0.00043 -0.00056 -0.00042 -0.00072 -0.00085 -0.00071 0.00034 0.00025 0.00019 0.00034 0.00025 0.00018 0.00030 0.00021 0.00015 0.00054 0.00053 0.00063 0.00055 0.00054 0.00063 0.00047 0.00046 0.00055 -0.00030 -0.00035 -0.00023 -0.00030 -0.00035 -0.00022 -0.00018 -0.00023 -0.00010 2.75109 2.75322 2.74943 2.10299 2.88128 2.08193 2.08199 2.08326 2.89326 2.07976 2.10489 2.87677 2.07909 2.07936 2.07956 2.07939 2.08077 2.08052 2.07922 2.07825 2.08036 1.97972 1.96369 2.00371 1.95273 1.98145 1.87869 1.90575 1.84804 1.89120 1.89638 1.87332 2.03366 1.84135 1.90434 1.90517 1.87852 1.95099 1.98989 1.84070 1.88894 1.90754 1.96065 1.92467 1.92578 1.87211 1.88513 1.89334 1.92305 1.94710 1.95095 1.88018 1.87668 1.88294 1.96208 1.92029 1.92837 1.87329 1.88699 1.89055 -1.45255 2.66393 0.57078 0.85856 -1.30814 2.88189 -2.91734 -0.93407 1.20712 1.07430 3.05757 -1.08443 0.88617 -1.12724 2.98160 -3.09780 1.17198 -1.00237 1.13523 -3.06067 -0.96936 -1.05674 1.03054 3.12186 -3.06192 -0.97464 1.11668 -3.10163 -1.01410 1.09593 1.02693 3.11445 -1.05870 -0.97711 1.11042 -3.06274 1.21259 -2.98387 -0.89716 -2.98103 -0.89430 1.19241 -0.98480 1.10193 -3.09454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000008 0.003292 0.000797 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.435356e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 180 A 173 A 173 280 180 29 29 338.5209045104 22 22 22 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 -0.0146451924 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.455802 0.000000 2.136681 1.112839 0.000000 1.456919 2.434978 2.921206 0.000000 2.088810 3.361044 3.909852 1.101722 0.000000 2.072474 2.609877 3.263682 1.102433 1.754498 0.000000 1.454937 2.420270 2.636232 2.453336 2.715725 3.370768 0.000000 2.073159 2.574308 2.797797 3.373271 3.681725 4.140378 1.100577 0.000000 2.135518 2.750745 2.498900 2.812089 3.215406 3.799385 1.113884 1.762255 0.000000 2.493241 1.524731 2.163077 3.748119 4.496922 3.829621 3.108032 2.690234 3.631066 0.000000 2.835493 2.193154 2.533502 4.249911 4.884594 4.565450 2.906737 2.145122 3.391349 1.100208 0.000000 3.432216 2.167707 2.493171 4.542578 5.399617 4.483599 4.086835 3.658663 4.439661 1.100351 1.771968 0.000000 2.734887 2.168399 3.082919 3.899357 4.479055 3.816609 3.507224 3.119021 4.268903 1.100452 1.780478 1.785894 0.000000 2.541464 3.123194 3.064171 1.531057 2.159258 2.160378 3.082358 4.079416 2.850307 4.620307 5.050311 5.245444 5.046478 0.000000 3.466616 4.073315 4.075720 2.172069 2.489271 2.472503 4.079033 5.111785 3.887698 5.571223 6.080904 6.162149 5.900231 1.100372 0.000000 2.833226 2.868171 2.534993 2.189831 3.088168 2.542176 3.462091 4.291784 3.076105 4.379109 4.875599 4.797223 4.966227 1.101093 1.777911 0.000000 2.869404 3.602457 3.372595 2.192529 2.525531 3.090094 2.855752 3.883623 2.354552 5.011040 5.215865 5.703899 5.522033 1.100961 1.775551 1.780170 0.000000 2.497462 3.789648 4.121153 2.985860 2.636906 3.951378 1.522291 2.139304 2.163033 4.400613 4.152376 5.452678 4.535526 3.679527 4.440084 4.397129 3.272236 0.000000 2.876740 4.247083 4.508863 2.808773 2.235353 3.817210 2.192174 3.074537 2.508564 5.131239 5.028777 6.147174 5.283044 3.241117 3.801564 4.137356 2.735255 1.100261 0.000000 3.428036 4.563552 4.748465 4.027526 3.705990 5.022894 2.161792 2.416352 2.516065 5.007196 4.534387 6.030293 5.214274 4.537174 5.316867 5.191262 3.938829 1.099760 1.772295 0.000000 2.714474 4.037086 4.618481 3.231049 2.713217 3.991304 2.168514 2.535921 3.084379 4.432513 4.250897 5.529428 4.296626 4.270843 4.944051 5.021809 4.081163 1.100897 1.782113 1.783926 0.000000 2.074903 1.101708 1.767227 2.477493 3.479128 2.189367 3.338038 3.628711 3.646554 2.144065 3.081210 2.454496 2.508538 3.137326 3.880654 2.767964 3.899959 4.567972 4.862330 5.453326 4.721451 0.000000 C6H15N 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 86.07090000000001 AuxInfo=1/0/N:2;4;7;10;14;18;1;3;5;6;8;9;11;12;13;15;16;17;19;20;21;22/rA:22nN0C0H0C0H0H0C0H0H0C0H0H0H0C0H0H0H0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.1683,.0038,-.3467;1.3598,-.6544,.1693;1.2679,-.8883,1.2534;-.8948,-.9238,-.7101;-1.6524,-.3795,-1.2961;-.4621,-1.6641,-1.4031;-.254,1.1218,.4832;.6234,1.7658,.6465;-.5698,.7873,1.4977;2.6421,.1364,-.0659;2.6525,1.0891,.4843;3.515,-.4437,.269;2.7622,.3606,-1.1366;-1.585,-1.6581,.4426;-2.3383,-2.3578,.0502;-.8659,-2.2401,1.0398;-2.1013,-.9608,1.1203;-1.3583,1.9689,-.1335;-2.3204,1.4369,-.1776;-1.5139,2.8784,.4649;-1.0866,2.2704,-1.1569;1.4525,-1.6259,-.3419; 2.8677996 2.0180685 1.3569218 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -292.123642850222 -292.123642850 1 2.884198349108e+02 -1.351790096997e+03 4.327403599180e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145656186 LenY= 3145623345 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6536 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253362244. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.05D-15 1.45D-09 XBig12= 2.58D+01 1.13D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.05D-15 1.45D-09 XBig12= 1.09D+00 1.40D-01. 66 vectors produced by pass 2 Test12= 6.05D-15 1.45D-09 XBig12= 2.06D-02 1.71D-02. 66 vectors produced by pass 3 Test12= 6.05D-15 1.45D-09 XBig12= 1.37D-04 1.50D-03. 66 vectors produced by pass 4 Test12= 6.05D-15 1.45D-09 XBig12= 7.53D-07 9.74D-05. 66 vectors produced by pass 5 Test12= 6.05D-15 1.45D-09 XBig12= 2.81D-09 6.65D-06. 29 vectors produced by pass 6 Test12= 6.05D-15 1.45D-09 XBig12= 1.13D-11 3.59D-07. 3 vectors produced by pass 7 Test12= 6.05D-15 1.45D-09 XBig12= 4.31D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 428 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.241 -0.453 94.770 1.394 1.158 89.108 77.481 -0.298 76.603 0.999 1.294 75.159 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT1354.300S 2026-01-16T15:36:57.000 -14.42366 -10.31415 -10.31373 -10.31354 -10.28585 -10.28424 -10.28294 -1.01129 -0.85069 -0.84484 -0.79285 -0.72113 -0.70337 -0.63322 -0.57483 -0.55999 -0.53801 -0.52192 -0.49411 -0.48113 -0.47290 -0.45671 -0.45031 -0.44144 -0.42904 -0.42014 -0.41047 -0.39979 -0.28429 0.13288 0.15285 0.16425 0.16983 0.19705 0.20258 0.20844 0.21321 0.21918 0.22880 0.23177 0.24749 0.26199 0.26405 0.27378 0.28174 0.30949 0.32147 0.33685 0.34886 0.36197 0.49530 0.50006 0.51159 0.51937 0.53191 0.54909 0.55801 0.57853 0.59720 0.63723 0.68088 0.68650 0.69446 0.71009 0.71601 0.72818 0.74512 0.74916 0.75479 0.75882 0.76276 0.76486 0.77249 0.78603 0.79014 0.79286 0.79978 0.81010 0.81719 0.82560 0.82943 0.83496 0.85200 0.93402 0.95921 0.99205 1.02817 1.09929 1.11478 1.12358 1.19791 1.21236 1.25660 1.28121 1.30422 1.38705 1.40064 1.42706 1.45103 1.46607 1.50854 1.54099 1.62338 1.62949 1.63665 1.65710 1.71110 1.76675 1.80475 1.83248 1.84172 1.84993 1.85421 1.87305 1.88134 1.88217 1.89801 1.90428 1.91287 1.91600 1.93184 1.93926 1.95217 1.96304 1.97603 1.98946 2.00361 2.02404 2.03832 2.05942 2.07276 2.08350 2.11015 2.13622 2.15770 2.20902 2.22409 2.28035 2.32279 2.34237 2.37788 2.45080 2.46131 2.48791 2.49990 2.50342 2.51864 2.56451 2.59158 2.61809 2.63444 2.64867 2.65651 2.71889 2.76555 2.77915 2.82845 2.83927 2.91429 2.95075 2.97975 2.99860 3.01580 3.03216 3.04836 3.05464 3.06606 3.10809 3.12434 3.18618 3.24897 3.31093 3.32984 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 N C H C H H C H H C H H H C H H H C H H H H -0.421092 0.056313 0.006713 0.044382 0.031576 0.031410 0.053254 0.027151 0.003628 -0.058382 0.037991 0.038430 0.032622 -0.089412 0.040476 0.039352 0.040299 -0.066730 0.042798 0.042442 0.036715 0.030066 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 7 10 14 18 N C C C C C C -0.421092 0.093092 0.107368 0.084032 0.050661 0.030715 0.055225 -0.00000 -1.05570592e-01 -1.46373102e-01 2.54842999e-01 9.82411824e+01 -4.52542655e-01 9.47697099e+01 1.39363739e+00 1.15831532e+00 8.91083857e+01 -9.6408 -0.0009 -0.0004 -0.0003 8.7354 13.8141 62.3743 89.9390 117.4268 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 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