Gaussian 16 GINC-BERON210 GRUFOR coments ES64L-G16RevC.02 21-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 48 48 246 (5D, 7F) def2SVP 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 66 C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] C1[X(C13H10O)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC)gfprint gfinput 172.1385 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.377,-.5696,0;-1.9819,-.5696,0;-1.2843,.6381,0;-1.982,1.8466,-.0012;-3.3768,1.8466,-.0017;-4.0744,.6383,-.0007;-3.9268,-1.5219,.0004;-1.4324,-1.5221,.0013;-1.4318,2.7988,-.0013;-3.9269,2.7988,-.0026;-5.174,.6385,-.0009;.2557,.6382,.0009;1.0231,-.6969,.0018;.3237,-1.9036,.0018;2.4186,-.6994,.003;1.0191,-3.1131,.0018;-.7759,-1.9019,.0005;3.1137,-1.9087,.0034;2.9698,.2521,.003;2.4139,-3.1156,.0025;.4675,-4.0644,.0013;4.2134,-1.911,.0044;2.9621,-4.0688,.0026;.8891,1.7256,.0009; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=BP_S.log chk=BP_S.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 23 24 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 1 12 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 -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 /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 R22 R23 R24 R25 R26 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 13 13 14 14 15 15 16 16 18 18 20 2 6 7 3 8 4 12 5 9 6 10 11 17 13 24 14 15 16 17 18 19 20 21 20 22 23 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.54 1.3948 1.0997 1.3951 1.0998 1.0996 0.7584 1.54 1.2584 1.3947 1.3954 1.3952 1.0997 1.3948 1.0997 1.3948 1.0996 1.3951 1.0998 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 3 3 13 12 12 14 13 13 16 13 13 18 14 14 20 8 15 15 20 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 17 13 24 24 14 15 15 16 17 17 18 19 19 20 21 21 14 20 22 22 18 23 23 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0113 119.984 120.0 120.008 119.992 150.0331 119.8865 120.2269 119.8865 120.0128 119.993 119.9942 120.0086 120.0106 119.9808 119.994 119.9811 120.0249 119.9985 119.9972 120.0043 150.0331 120.0047 120.0113 119.984 120.0 120.008 119.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 2 3 3 24 24 12 12 15 15 12 12 14 14 13 13 17 17 13 16 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 17 13 13 13 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 260 A 246 A 420 260 774.8433549195 24 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 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00311 0.01391 0.01530 0.01712 0.01773 0.01852 0.02060 0.02152 0.02154 0.02154 0.02154 0.02155 0.02155 0.02155 0.02156 0.02157 0.02159 0.02206 0.02412 0.03653 0.05309 0.07599 0.09867 0.15628 0.15932 0.15997 0.16000 0.16005 0.16018 0.16035 0.16081 0.20170 0.21585 0.22001 0.22064 0.22369 0.23547 0.24235 0.26046 0.27074 0.33165 0.33479 0.33682 0.33709 0.33713 0.33725 0.33727 0.33748 0.33786 0.35713 0.37445 0.39518 0.41656 0.42298 0.43528 0.45094 0.45797 0.46170 0.46387 0.46427 0.46530 0.47526 0.56959 0.74876 1.01773 -2.12459987e-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 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 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 2.63461 2.63569 2.06320 2.64815 2.06315 2.64906 2.83350 2.62914 2.06305 2.63967 2.06341 2.06394 4.76923 2.83345 2.29973 2.64815 2.64905 2.63460 2.06314 2.62915 2.06306 2.63570 2.06320 2.63966 2.06341 2.06394 2.09575 2.09044 2.09700 2.09745 2.08761 2.09791 2.08318 2.13668 2.06150 2.10125 2.07549 2.10643 2.09319 2.09378 2.09621 2.09524 2.09374 2.09420 1.54245 2.09088 2.09623 2.09607 2.13681 2.06135 2.08320 2.09743 2.09786 2.08769 2.10125 2.07545 2.10647 2.09575 2.09044 2.09700 1.54262 2.09318 2.09377 2.09623 2.09525 2.09372 2.09421 0.01084 3.13018 -3.12962 -0.01027 -0.01473 3.13159 3.12572 -0.01114 0.00914 3.08462 -3.11007 -0.03459 2.11560 -1.04824 -0.02546 3.12159 -3.10378 0.04326 0.56009 -2.58152 -2.64684 0.49475 0.02171 -3.12468 -3.12543 0.01137 -0.00152 3.13535 -3.13831 -0.00144 2.24305 0.55981 -2.64713 -2.58178 0.49447 3.08457 -0.03475 0.00911 -3.11021 -3.10371 0.04329 -0.02539 3.12161 0.01082 -3.12964 3.13027 -0.01019 -1.04802 2.11571 0.02166 -3.12469 -3.12544 0.01140 -0.01470 3.13161 3.12576 -0.01112 -0.00152 3.13536 -3.13835 -0.00147 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00203 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00006 -0.00003 0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00039 -0.00007 -0.00000 0.00008 -0.00000 0.00004 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00016 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00010 -0.00002 0.00012 0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00014 -0.00011 -0.00013 0.00001 0.00005 0.00000 0.00001 -0.00003 -0.00043 -0.00042 -0.00040 -0.00039 -0.00005 -0.00004 -0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00021 -0.00009 -0.00001 -0.00010 -0.00003 0.00014 0.00005 0.00006 -0.00003 -0.00005 -0.00011 0.00002 -0.00004 -0.00008 -0.00005 0.00001 0.00005 -0.00021 -0.00030 -0.00009 -0.00003 -0.00003 0.00004 0.00001 -0.00000 -0.00002 -0.00004 0.00007 0.00009 0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00013 0.00001 0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00005 -0.00005 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 -0.00000 -0.00006 0.00004 0.00001 -0.00000 -0.00004 0.00004 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00008 0.00004 0.00002 -0.00002 -0.00005 -0.00003 0.00001 0.00003 -0.00002 -0.00004 0.00001 -0.00000 0.00003 -0.00000 -0.00006 0.00004 -0.00004 0.00006 0.00005 0.00004 0.00003 0.00002 0.00009 0.00006 -0.00002 -0.00004 -0.00003 -0.00005 -0.00001 -0.00003 0.00012 -0.00005 -0.00008 -0.00005 -0.00007 -0.00010 0.00002 -0.00008 0.00005 -0.00008 0.00009 -0.00010 0.00007 0.00016 0.00008 0.00003 -0.00005 -0.00002 0.00011 0.00021 0.00007 0.00003 -0.00010 -0.00006 -0.00005 0.00002 0.00003 -0.00013 -0.00013 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00216 0.00003 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 -0.00002 0.00002 0.00001 0.00007 -0.00008 -0.00001 0.00005 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00037 -0.00004 -0.00004 0.00008 -0.00006 0.00008 -0.00002 0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00019 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00004 0.00014 -0.00000 0.00010 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00001 -0.00013 -0.00011 -0.00010 0.00001 -0.00001 0.00004 -0.00003 0.00003 -0.00039 -0.00038 -0.00037 -0.00036 0.00004 0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00000 -0.00009 -0.00014 -0.00009 -0.00015 -0.00010 0.00004 0.00007 -0.00001 0.00002 -0.00013 -0.00002 -0.00008 0.00003 0.00008 0.00003 0.00005 -0.00000 -0.00022 -0.00019 0.00012 0.00004 0.00001 -0.00007 -0.00004 -0.00005 0.00001 -0.00000 -0.00005 -0.00004 0.00002 0.00003 2.63460 2.63569 2.06320 2.64816 2.06313 2.64906 2.83350 2.62914 2.06305 2.63966 2.06341 2.06394 4.76707 2.83349 2.29974 2.64815 2.64906 2.63460 2.06313 2.62914 2.06305 2.63569 2.06320 2.63966 2.06341 2.06394 2.09575 2.09043 2.09701 2.09746 2.08768 2.09783 2.08316 2.13673 2.06147 2.10126 2.07551 2.10640 2.09319 2.09376 2.09623 2.09524 2.09374 2.09420 1.54282 2.09084 2.09619 2.09615 2.13676 2.06144 2.08317 2.09745 2.09782 2.08769 2.10125 2.07550 2.10642 2.09574 2.09043 2.09701 1.54281 2.09318 2.09376 2.09623 2.09524 2.09373 2.09420 0.01087 3.13032 -3.12963 -0.01018 -0.01474 3.13156 3.12576 -0.01113 0.00911 3.08461 -3.11021 -0.03471 2.11550 -1.04824 -0.02547 3.12163 -3.10381 0.04329 0.55970 -2.58190 -2.64720 0.49438 0.02175 -3.12465 -3.12545 0.01134 -0.00155 3.13533 -3.13833 -0.00145 2.24295 0.55967 -2.64722 -2.58192 0.49438 3.08461 -0.03468 0.00910 -3.11020 -3.10384 0.04327 -0.02547 3.12164 0.01090 -3.12961 3.13032 -0.01019 -1.04824 2.11552 0.02178 -3.12465 -3.12543 0.01133 -0.01474 3.13155 3.12576 -0.01113 -0.00157 3.13532 -3.13833 -0.00144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001369 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.052304e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 13 13 14 14 15 15 16 16 18 18 20 2 6 7 3 8 4 12 5 9 6 10 11 17 13 24 14 15 16 17 18 19 20 21 20 22 23 1.3942 1.3947 1.0918 1.4013 1.0918 1.4018 1.4994 1.3913 1.0917 1.3969 1.0919 1.0922 2.5238 1.4994 1.217 1.4013 1.4018 1.3942 1.0918 1.3913 1.0917 1.3948 1.0918 1.3968 1.0919 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 3 3 13 12 12 14 13 13 16 13 13 18 14 14 20 8 15 15 20 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 17 13 24 24 14 15 15 16 17 17 18 19 19 20 21 21 14 20 22 22 18 23 23 120.0775 119.7735 120.149 120.1748 119.6112 120.2016 119.3572 122.4229 118.1155 120.3929 118.917 120.6894 119.9309 119.9648 120.1038 120.0484 119.9624 119.9886 88.3759 119.7987 120.1052 120.0961 122.4304 118.1068 119.3583 120.1739 120.1983 119.6156 120.3928 118.9146 120.6919 120.0777 119.7731 120.1491 88.3855 119.9301 119.9641 120.1053 120.0488 119.9615 119.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 2 3 3 24 24 12 12 15 15 12 12 14 14 13 13 17 17 13 16 13 13 19 19 14 14 21 21 15 15 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 18 18 20 20 20 20 20 20 20 3 8 3 8 5 11 5 11 4 12 4 12 17 17 5 9 5 9 13 24 13 24 6 10 6 10 1 11 1 11 14 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 8 8 20 22 20 22 18 23 18 23 16 23 16 0.6208 179.3463 -179.3142 -0.5887 -0.844 179.4266 179.0908 -0.6386 0.5238 176.7359 -178.1941 -1.982 121.2149 -60.0599 -1.4586 178.8538 -177.8336 2.4787 32.0906 -147.9101 -151.6525 28.3468 1.2439 -179.0307 -179.0741 0.6514 -0.087 179.6423 -179.812 -0.0828 128.5172 32.0745 -151.6693 -147.9248 28.3313 176.733 -1.9912 0.522 -178.2021 -177.8293 2.4806 -1.4548 178.8551 0.6198 -179.3152 179.3514 -0.5836 -60.0472 121.2215 1.2408 -179.0315 -179.0746 0.653 -0.8422 179.4279 179.0926 -0.6373 -0.0868 179.643 -179.8141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0134876268 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 0 0 172.1385 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2.166752 1.091769 3.412558 2.154082 0.000000 6.605150 5.240561 4.982332 6.208988 7.393358 7.563656 7.060857 4.599447 6.374521 8.338604 8.607744 3.777491 2.423674 2.792988 1.391284 2.418192 3.884633 0.000000 6.080465 4.710741 4.067742 5.083591 6.374466 6.797603 6.747292 4.388385 5.054764 7.217522 7.876689 2.661922 2.153334 3.403819 1.091722 3.881004 4.307949 2.162887 0.000000 6.546794 5.279294 5.243670 6.505174 7.563627 7.582053 6.881119 4.555868 6.797659 8.538535 8.568944 4.295326 2.797570 2.416224 2.413745 1.394751 3.402900 1.396850 3.408511 0.000000 5.861721 4.872140 5.114840 6.275312 7.060774 6.881026 6.059766 4.232120 6.747378 8.017620 7.735476 4.695123 3.410997 2.155795 3.881145 1.091800 2.475872 3.408694 4.972654 2.160325 0.000000 7.577997 6.208696 5.921778 7.120238 8.338610 8.538584 8.017732 5.545732 7.217548 9.267503 9.587748 4.643566 3.412457 3.884892 2.155328 3.408206 4.976540 1.091909 2.493916 2.161837 4.311249 0.000000 7.488576 6.268225 6.312315 7.578048 8.607716 8.568960 7.735617 5.482583 7.876732 9.587690 9.526981 5.387391 3.889756 3.405565 3.403414 2.158651 4.302790 2.160833 4.312096 1.092193 2.488593 2.490458 0.000000 4.734025 3.578294 2.357926 2.832184 4.200563 4.984737 5.679319 3.896735 2.556254 4.876877 6.052464 1.216966 2.357800 3.578311 2.831761 4.733921 3.896879 4.200154 2.555625 4.984457 5.679286 4.876370 6.052167 0.000000 C13H10O 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 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6746,-1.518,.7167;-1.4306,-.891,.6598;-1.2969,.3528,.0284;-2.4267,.963,-.534;-3.6636,.3273,-.4935;-3.7887,-.9147,.1334;-2.7735,-2.4817,1.22;-.5658,-1.365,1.1282;-2.318,1.9407,-1.0075;-4.5358,.8018,-.9477;-4.7604,-1.4119,.1709;0,1.1047,.0001;1.2969,.3527,-.0284;1.4305,-.8913,-.6596;2.4267,.963,.5339;2.6745,-1.5181,-.7165;.5656,-1.3653,-1.1277;3.6636,.3273,.4932;2.3179,1.9407,1.0072;3.7887,-.9147,-.1335;2.7734,-2.482,-1.2197;4.5359,.802,.9473;4.7604,-1.4119,-.1711;.0002,2.3217,.0001; 1.6991240 0.4113358 0.3521002 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1385 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3.403832 2.153366 1.091719 2.162854 3.408497 4.972654 4.308008 0.000000 3.408189 3.884876 3.412466 2.155332 1.091909 2.161823 4.311229 4.976527 2.493882 0.000000 2.158655 3.405569 3.889773 3.403414 2.160830 1.092192 2.488600 4.302758 4.312065 2.490427 0.000000 3.813885 2.542676 1.499421 2.488863 3.777592 4.295372 4.695068 2.773515 2.662169 4.643708 5.387438 0.000000 4.452756 3.075670 2.594417 3.807010 4.982298 5.243601 5.114737 2.785245 4.067866 5.921764 6.312234 1.499400 0.000000 4.374820 3.150743 3.075734 4.281648 5.240484 5.279178 4.872034 2.721414 4.710858 6.208619 6.268076 2.542746 1.401340 0.000000 5.675544 4.281619 3.806984 4.969509 6.208969 6.505154 6.275283 3.837662 5.083658 7.120236 7.578028 2.488724 1.401815 2.419718 0.000000 5.537792 4.374907 4.452838 5.675568 6.605085 6.546726 5.861726 3.731772 6.080546 7.577912 7.488474 3.813908 2.423106 1.394173 2.789427 0.000000 3.731485 2.721245 2.785232 3.837627 4.599252 4.555577 4.231797 2.523766 4.388478 5.545554 5.482249 2.773595 2.166752 1.091769 3.412558 2.154082 0.000000 6.605150 5.240561 4.982332 6.208988 7.393358 7.563656 7.060857 4.599447 6.374521 8.338604 8.607744 3.777491 2.423674 2.792988 1.391284 2.418192 3.884633 0.000000 6.080465 4.710741 4.067742 5.083591 6.374466 6.797603 6.747292 4.388385 5.054764 7.217522 7.876689 2.661922 2.153334 3.403819 1.091722 3.881004 4.307949 2.162887 0.000000 6.546794 5.279294 5.243670 6.505174 7.563627 7.582053 6.881119 4.555868 6.797659 8.538535 8.568944 4.295326 2.797570 2.416224 2.413745 1.394751 3.402900 1.396850 3.408511 0.000000 5.861721 4.872140 5.114840 6.275312 7.060774 6.881026 6.059766 4.232120 6.747378 8.017620 7.735476 4.695123 3.410997 2.155795 3.881145 1.091800 2.475872 3.408694 4.972654 2.160325 0.000000 7.577997 6.208696 5.921778 7.120238 8.338610 8.538584 8.017732 5.545732 7.217548 9.267503 9.587748 4.643566 3.412457 3.884892 2.155328 3.408206 4.976540 1.091909 2.493916 2.161837 4.311249 0.000000 7.488576 6.268225 6.312315 7.578048 8.607716 8.568960 7.735617 5.482583 7.876732 9.587690 9.526981 5.387391 3.889756 3.405565 3.403414 2.158651 4.302790 2.160833 4.312096 1.092193 2.488593 2.490458 0.000000 4.734025 3.578294 2.357926 2.832184 4.200563 4.984737 5.679319 3.896735 2.556254 4.876877 6.052464 1.216966 2.357800 3.578311 2.831761 4.733921 3.896879 4.200154 2.555625 4.984457 5.679286 4.876370 6.052167 0.000000 C13H10O 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 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6746,-1.518,.7167;-1.4306,-.891,.6598;-1.2969,.3528,.0284;-2.4267,.963,-.534;-3.6636,.3273,-.4935;-3.7887,-.9147,.1334;-2.7735,-2.4817,1.22;-.5658,-1.365,1.1282;-2.318,1.9407,-1.0075;-4.5358,.8018,-.9477;-4.7604,-1.4119,.1709;0,1.1047,.0001;1.2969,.3527,-.0284;1.4305,-.8913,-.6596;2.4267,.963,.5339;2.6745,-1.5181,-.7165;.5656,-1.3653,-1.1277;3.6636,.3273,.4932;2.3179,1.9407,1.0072;3.7887,-.9147,-.1335;2.7734,-2.482,-1.2197;4.5359,.802,.9473;4.7604,-1.4119,-.1711;.0002,2.3217,.0001; 1.6991240 0.4113358 0.3521002 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= 260 260 260 260 260 MxSgAt= 24 MxSgA2= 24. 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= 260 260 260 260 260 MxSgAt= 24 MxSgA2= 24. 1 -7.89544526e-03 -1.75837790e+00 -2.32447938e-07 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 1 1 1 1 1 6 6 6 6 6 1 6 1 6 1 1 1 8 -0.002007748 -0.001048300 -0.000024638 -0.047939852 0.014742941 0.000108011 0.034113704 -0.006720827 -0.000043299 -0.001566045 0.009683591 0.000034980 0.000304408 0.005151146 0.000016024 -0.006581969 -0.001240426 -0.000057253 0.002865773 0.004138737 0.000003375 -0.151023142 0.091744653 0.000120409 -0.000916882 -0.005958686 -0.000017630 0.003057671 -0.004428676 0.000011874 0.004836182 0.000228216 0.000008541 0.023222918 0.038474262 0.000000569 -0.023196599 0.025768392 0.000043299 0.036738827 -0.034251021 -0.000107928 0.009187663 0.003448358 -0.000034941 0.000092545 -0.002302868 0.000024618 0.154835369 -0.085223837 -0.000120400 0.004281927 0.002832234 -0.000016057 -0.004728126 -0.003788445 0.000017643 0.002195731 -0.006345565 0.000057233 0.002163174 0.004538601 -0.000003375 -0.005360655 0.000444283 -0.000011872 -0.002212943 0.004303096 -0.000008530 -0.032361932 -0.054189859 -0.000000652 0.154835369 0.032593761 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) Closed 1 1 1 -576.030191790983 -576.030193647645 -0.000001856661 -576.030193808035 -0.000000160390 -576.030193816127 -0.000000008092 -576.030193820563 -0.000000004436 -576.030193820667 -0.000000000104 -576.030193820697 -0.000000000030 -576.030193821 7 5.698564146301e+02 -2.885009086687e+03 9.646208139806e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145583226 LenY= 3145515185 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) PT19357.200S 2026-01-21T12:42:06.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C H H H H H C C C C C H C H C H H H O -0.021611 -0.019578 -0.038922 -0.039858 -0.031708 -0.015530 0.044883 0.005934 0.036828 0.049561 0.050122 0.242932 -0.038851 -0.019914 -0.040022 -0.021649 0.005996 -0.031685 0.036784 -0.015662 0.044778 0.049466 0.050020 -0.282314 -0.00000 -19.25681 -10.40046 -10.31961 -10.31958 -10.31918 -10.31916 -10.31644 -10.31644 -10.31638 -10.31637 -10.31356 -10.31355 -10.31313 -10.31313 -1.14457 -0.96871 -0.96296 -0.87711 -0.85402 -0.85090 -0.84725 -0.75120 -0.71320 -0.70727 -0.69695 -0.65433 -0.62804 -0.59688 -0.56663 -0.56060 -0.55096 -0.53837 -0.53057 -0.52162 -0.51845 -0.51780 -0.49676 -0.47386 -0.45721 -0.45382 -0.44851 -0.43425 -0.43325 -0.35679 -0.34815 -0.34494 -0.34309 -0.33819 -0.00845 0.04061 0.04681 0.05507 0.12031 0.14439 0.15033 0.18249 0.18685 0.19672 0.20513 0.21443 0.22790 0.22849 0.23840 0.24051 0.24677 0.31140 0.32509 0.34111 0.34869 0.35941 0.36076 0.36349 0.37524 0.38318 0.39935 0.41265 0.43706 0.44046 0.45204 0.47820 0.49037 0.49062 0.50838 0.51882 0.52635 0.53189 0.54988 0.55257 0.56072 0.56425 0.56708 0.57423 0.59625 0.60102 0.60680 0.63311 0.63402 0.65569 0.65646 0.67727 0.69463 0.70323 0.71573 0.72667 0.72855 0.73695 0.74046 0.74440 0.75360 0.75752 0.75947 0.76947 0.77806 0.79515 0.79922 0.80785 0.81221 0.82120 0.82799 0.83086 0.84645 0.85309 0.86734 0.89350 0.89515 0.90702 0.92620 0.94170 0.98671 1.01990 1.02588 1.05380 1.10127 1.14292 1.14407 1.16527 1.16602 1.23437 1.26474 1.28500 1.29998 1.31470 1.31618 1.32078 1.33829 1.34126 1.34778 1.36131 1.36823 1.37248 1.39457 1.40519 1.41976 1.48998 1.57027 1.58840 1.61016 1.62423 1.73007 1.73701 1.74755 1.76157 1.78023 1.78885 1.79316 1.80047 1.81093 1.81453 1.82679 1.82922 1.83162 1.83682 1.84600 1.85413 1.85639 1.86341 1.89153 1.89307 1.92865 1.93005 1.97720 1.99986 2.00669 2.02000 2.03577 2.05534 2.05884 2.06303 2.06558 2.07558 2.08000 2.13484 2.18075 2.18952 2.19236 2.20847 2.22334 2.22680 2.23030 2.24185 2.31404 2.35310 2.36101 2.36953 2.37890 2.38026 2.38423 2.39193 2.40000 2.42474 2.42732 2.44107 2.51718 2.55950 2.57788 2.60802 2.63705 2.69337 2.69455 2.70906 2.71001 2.72239 2.73329 2.79999 2.80895 2.81006 2.81123 2.81237 2.82047 2.85295 2.94802 2.94902 2.95698 2.96249 3.04377 3.10621 3.13467 3.18569 3.21406 3.22689 3.27598 3.35046 3.47196 3.70061 3.71658 3.74729 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 C C C C C C H H H H H C C C C C H C H C H H H O -0.036300 -0.023524 -0.064949 -0.022095 -0.029826 -0.014779 0.045070 0.043751 0.032838 0.045260 0.047967 0.208416 -0.064976 -0.023498 -0.022108 -0.036294 0.043740 -0.029818 0.032842 -0.014776 0.045068 0.045256 0.047966 -0.255233 -0.00000 -2.41287019e-04 -1.59025864e+00 -5.03155196e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0006 -4.0420 -0.0001 4.0420 -61.6860 -82.5340 -81.3848 -0.0000 2.7810 -0.0013 13.5156 -7.3324 -6.1832 -0.0000 2.7810 -0.0013 -0.0018 -24.3617 0.0019 -0.0002 -11.0862 -0.0050 -0.0038 2.9204 -0.0015 17.9593 -2795.2413 -758.8322 -226.4080 0.0165 72.1019 -0.0038 -0.0028 5.0425 -0.0048 -604.6841 -608.7916 -143.8999 -0.0039 -9.9103 0.0012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -576.0301938 8.927E-9 4.775E-6 6.1757578,-1.5573698,-4.618388,-6.7288558,1.7208596,-1.0004429 C01 [X(C13H10O1)] -0.7958272 -1.3767767 -0.0082159 0.000005755 0.000001226 0.000001243 -0.000009599 -0.000009149 0.000007648 0.000005884 -0.000000483 0.000001527 0.000006717 -0.000002311 0.000004540 -0.000004847 -0.000001603 0.000000965 0.000000750 0.000002638 -0.000000549 0.000001173 -0.000001240 0.000001844 0.000003799 0.000005522 -0.000010848 -0.000000051 0.000001962 -0.000001371 0.000001625 0.000001291 0.000000539 0.000000183 -0.000000451 0.000001950 -0.000002656 -0.000003267 -0.000005290 0.000001725 -0.000004708 0.000006506 -0.000006560 -0.000003504 0.000001566 0.000007255 -0.000006491 -0.000006660 -0.000001184 0.000002835 -0.000003081 0.000002876 0.000000582 0.000003475 -0.000003506 0.000001292 0.000003740 0.000004358 -0.000004591 0.000000469 -0.000000344 0.000000077 -0.000002529 -0.000000740 -0.000000046 -0.000001535 0.000001191 -0.000000368 -0.000001678 0.000000016 0.000000318 -0.000001406 -0.000013820 0.000020469 -0.000001065 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.415,-.3748,.7249;-2.0244,-.4539,.6647;-1.2876,.5606,.039;-1.9616,1.6581,-.5144;-3.3505,1.7262,-.4706;-4.079,.709,.1506;-3.9818,-1.1634,1.2238;-1.5118,-1.3003,1.1261;-1.3793,2.4536,-.9834;-3.8692,2.5766,-.9178;-5.169,.7644,.1906;.2115,.563,.0077;.9581,-.7367,-.0314;.4502,-1.8762,-.6697;2.2428,-.7775,.528;1.2136,-3.0409,-.7364;-.5368,-1.8506,-1.1357;2.9957,-1.9464,.4776;2.6387,.1201,1.0069;2.4813,-3.0799,-.1562;.816,-3.9213,-1.2451;3.9893,-1.975,.9295;3.0739,-3.9963,-.2014;.8205,1.6166,.014; Gaussian 16 GINC-BERON210 GRUFOR coments ES64L-G16RevC.02 66 C1[X(C13H10O)] 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 0 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.415,-.3748,.7249;-2.0244,-.4539,.6647;-1.2876,.5606,.039;-1.9616,1.6581,-.5144;-3.3505,1.7262,-.4706;-4.079,.709,.1506;-3.9818,-1.1634,1.2238;-1.5118,-1.3003,1.1261;-1.3793,2.4536,-.9834;-3.8692,2.5766,-.9178;-5.169,.7644,.1906;.2115,.563,.0077;.9581,-.7367,-.0314;.4502,-1.8762,-.6697;2.2428,-.7775,.528;1.2136,-3.0409,-.7364;-.5368,-1.8506,-1.1357;2.9957,-1.9464,.4776;2.6387,.1201,1.0069;2.4813,-3.0799,-.1562;.816,-3.9213,-1.2451;3.9893,-1.975,.9295;3.0739,-3.9963,-.2014;.8205,1.6166,.014; 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 12 12 12 12 12 12 1 1 1 1 1 12 12 12 12 12 1 12 1 12 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "BP_S.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 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 13 13 14 14 15 15 16 16 18 18 20 2 6 7 3 8 4 12 5 9 6 10 11 17 13 24 14 15 16 17 18 19 20 21 20 22 23 1.3942 1.3947 1.0918 1.4013 1.0918 1.4018 1.4994 1.3913 1.0917 1.3969 1.0919 1.0922 2.5238 1.4994 1.217 1.4013 1.4018 1.3942 1.0918 1.3913 1.0917 1.3948 1.0918 1.3968 1.0919 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 3 3 13 12 12 14 13 13 16 13 13 18 14 14 20 8 15 15 20 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 17 13 24 24 14 15 15 16 17 17 18 19 19 20 21 21 14 20 22 22 18 23 23 120.0775 119.7735 120.149 120.1748 119.6112 120.2016 119.3572 122.4229 118.1155 120.3929 118.917 120.6894 119.9309 119.9648 120.1038 120.0484 119.9624 119.9886 88.3759 119.7987 120.1052 120.0961 122.4304 118.1068 119.3583 120.1739 120.1983 119.6156 120.3928 118.9146 120.6919 120.0777 119.7731 120.1491 88.3855 119.9301 119.9641 120.1053 120.0488 119.9615 119.9891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 2 3 3 24 24 12 12 15 15 12 12 14 14 13 13 17 17 13 16 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 18 18 20 20 20 20 20 20 20 20 3 8 3 8 5 11 5 11 4 12 4 12 17 17 5 9 5 9 13 24 13 24 6 10 6 10 1 11 1 11 14 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 8 8 20 22 20 22 18 23 18 23 16 23 16 23 0.6208 179.3463 -179.3142 -0.5887 -0.844 179.4266 179.0908 -0.6386 0.5238 176.7359 -178.1941 -1.982 121.2149 -60.0599 -1.4586 178.8538 -177.8336 2.4787 32.0906 -147.9101 -151.6525 28.3468 1.2439 -179.0307 -179.0741 0.6514 -0.087 179.6423 -179.812 -0.0828 128.5172 32.0745 -151.6693 -147.9248 28.3313 176.733 -1.9912 0.522 -178.2021 -177.8293 2.4806 -1.4548 178.8551 0.6198 -179.3152 179.3514 -0.5836 -60.0472 121.2215 1.2408 -179.0315 -179.0746 0.653 -0.8422 179.4279 179.0926 -0.6373 -0.0868 179.643 -179.8141 -0.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00160 0.00251 0.01152 0.01243 0.01676 0.01772 0.01871 0.01879 0.01969 0.02095 0.02348 0.02351 0.02558 0.02577 0.02653 0.02659 0.02923 0.02925 0.03025 0.03026 0.03315 0.04648 0.06188 0.09514 0.10904 0.10925 0.11358 0.11365 0.12204 0.12221 0.12258 0.12265 0.15609 0.18259 0.19169 0.19226 0.19251 0.19700 0.19769 0.20308 0.21994 0.27538 0.27958 0.29103 0.34808 0.34953 0.35749 0.36430 0.36437 0.36476 0.36513 0.36657 0.36659 0.36828 0.37015 0.39927 0.41179 0.43216 0.43259 0.47602 0.48193 0.49005 0.49074 0.52364 0.52442 0.86338 Angle between quadratic step and forces= 79.66 degrees. 1 2 0.00027981 0.00000004 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.63461 2.63569 2.06320 2.64815 2.06315 2.64906 2.83350 2.62914 2.06305 2.63967 2.06341 2.06394 4.76923 2.83345 2.29973 2.64815 2.64905 2.63460 2.06314 2.62915 2.06306 2.63570 2.06320 2.63966 2.06341 2.06394 2.09575 2.09044 2.09700 2.09745 2.08761 2.09791 2.08318 2.13668 2.06150 2.10125 2.07549 2.10643 2.09319 2.09378 2.09621 2.09524 2.09374 2.09420 1.54245 2.09088 2.09623 2.09607 2.13681 2.06135 2.08320 2.09743 2.09786 2.08769 2.10125 2.07545 2.10647 2.09575 2.09044 2.09700 1.54262 2.09318 2.09377 2.09623 2.09525 2.09372 2.09421 0.01084 3.13018 -3.12962 -0.01027 -0.01473 3.13159 3.12572 -0.01114 0.00914 3.08462 -3.11007 -0.03459 2.11560 -1.04824 -0.02546 3.12159 -3.10378 0.04326 0.56009 -2.58152 -2.64684 0.49475 0.02171 -3.12468 -3.12543 0.01137 -0.00152 3.13535 -3.13831 -0.00144 2.24305 0.55981 -2.64713 -2.58178 0.49447 3.08457 -0.03475 0.00911 -3.11021 -3.10371 0.04329 -0.02539 3.12161 0.01082 -3.12964 3.13027 -0.01019 -1.04802 2.11571 0.02166 -3.12469 -3.12544 0.01140 -0.01470 3.13161 3.12576 -0.01112 -0.00152 3.13536 -3.13835 -0.00147 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00210 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00008 -0.00000 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00036 -0.00003 -0.00006 0.00010 -0.00008 0.00011 -0.00002 0.00002 -0.00002 -0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00020 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00014 0.00000 0.00011 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00015 -0.00013 -0.00009 0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00037 -0.00036 -0.00034 -0.00033 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00010 -0.00011 -0.00008 -0.00012 -0.00009 0.00003 0.00002 -0.00001 -0.00002 -0.00008 -0.00001 -0.00005 0.00002 0.00005 0.00002 0.00005 0.00003 -0.00019 -0.00020 0.00007 0.00003 0.00000 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00210 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00008 -0.00000 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00036 -0.00003 -0.00006 0.00010 -0.00008 0.00011 -0.00002 0.00002 -0.00002 -0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00020 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00003 0.00014 0.00000 0.00011 0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00002 -0.00015 -0.00013 -0.00009 0.00002 0.00002 0.00004 -0.00001 0.00002 -0.00037 -0.00036 -0.00034 -0.00033 0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00010 -0.00011 -0.00008 -0.00012 -0.00009 0.00003 0.00002 -0.00001 -0.00002 -0.00008 -0.00001 -0.00005 0.00002 0.00005 0.00002 0.00005 0.00003 -0.00019 -0.00020 0.00007 0.00003 0.00000 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 2.63460 2.63569 2.06320 2.64816 2.06313 2.64906 2.83349 2.62914 2.06305 2.63966 2.06341 2.06394 4.76713 2.83349 2.29974 2.64816 2.64906 2.63460 2.06313 2.62914 2.06305 2.63570 2.06320 2.63966 2.06341 2.06394 2.09574 2.09044 2.09700 2.09745 2.08768 2.09784 2.08317 2.13673 2.06146 2.10125 2.07550 2.10642 2.09319 2.09376 2.09623 2.09524 2.09373 2.09420 1.54281 2.09085 2.09617 2.09617 2.13673 2.06146 2.08317 2.09745 2.09784 2.08769 2.10125 2.07550 2.10642 2.09574 2.09044 2.09700 1.54282 2.09319 2.09376 2.09623 2.09524 2.09373 2.09420 0.01086 3.13032 -3.12962 -0.01016 -0.01472 3.13157 3.12576 -0.01113 0.00910 3.08461 -3.11023 -0.03472 2.11551 -1.04822 -0.02544 3.12163 -3.10379 0.04328 0.55972 -2.58188 -2.64718 0.49441 0.02173 -3.12466 -3.12544 0.01136 -0.00155 3.13534 -3.13834 -0.00146 2.24295 0.55969 -2.64721 -2.58190 0.49439 3.08460 -0.03473 0.00910 -3.11023 -3.10379 0.04328 -0.02544 3.12163 0.01086 -3.12962 3.13033 -0.01016 -1.04821 2.11552 0.02173 -3.12466 -3.12544 0.01136 -0.01472 3.13157 3.12576 -0.01113 -0.00155 3.13534 -3.13834 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.001291 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.193261e-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 1 1 1 2 2 3 3 4 4 5 5 6 8 12 12 13 13 14 14 15 15 16 16 18 18 20 2 6 7 3 8 4 12 5 9 6 10 11 17 13 24 14 15 16 17 18 19 20 21 20 22 23 1.3942 1.3947 1.0918 1.4013 1.0918 1.4018 1.4994 1.3913 1.0917 1.3969 1.0919 1.0922 2.5238 1.4994 1.217 1.4013 1.4018 1.3942 1.0918 1.3913 1.0917 1.3948 1.0918 1.3968 1.0919 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 3 3 13 12 12 14 13 13 16 13 13 18 14 14 20 8 15 15 20 16 16 18 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 20 20 20 6 7 7 3 8 8 4 12 12 5 9 9 6 10 10 5 11 11 17 13 24 24 14 15 15 16 17 17 18 19 19 20 21 21 14 20 22 22 18 23 23 120.0775 119.7735 120.149 120.1748 119.6112 120.2016 119.3572 122.4229 118.1155 120.3929 118.917 120.6894 119.9309 119.9648 120.1038 120.0484 119.9624 119.9886 88.3759 119.7987 120.1052 120.0961 122.4304 118.1068 119.3583 120.1739 120.1983 119.6156 120.3928 118.9146 120.6919 120.0777 119.7731 120.1491 88.3855 119.9301 119.9641 120.1053 120.0488 119.9615 119.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 1 3 2 2 12 12 2 2 4 4 3 3 9 9 4 4 10 10 2 3 3 24 24 12 12 15 15 12 12 14 14 13 13 17 17 13 16 13 13 19 19 14 14 21 21 15 15 22 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 2 2 6 6 6 6 3 3 3 3 8 8 4 4 4 4 12 12 12 12 5 5 5 5 6 6 6 6 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 18 18 18 18 20 20 20 20 20 20 20 3 8 3 8 5 11 5 11 4 12 4 12 17 17 5 9 5 9 13 24 13 24 6 10 6 10 1 11 1 11 14 14 15 14 15 16 17 16 17 18 19 18 19 20 21 20 21 8 8 20 22 20 22 18 23 18 23 16 23 16 0.6208 179.3463 -179.3142 -0.5887 -0.844 179.4266 179.0908 -0.6386 0.5238 176.7359 -178.1941 -1.982 121.2149 -60.0599 -1.4586 178.8538 -177.8336 2.4787 32.0906 -147.9101 -151.6525 28.3468 1.2439 -179.0307 -179.0741 0.6514 -0.087 179.6423 -179.812 -0.0828 128.5172 32.0745 -151.6693 -147.9248 28.3313 176.733 -1.9912 0.522 -178.2021 -177.8293 2.4806 -1.4548 178.8551 0.6198 -179.3152 179.3514 -0.5836 -60.0472 121.2215 1.2408 -179.0315 -179.0746 0.653 -0.8422 179.4279 179.0926 -0.6373 -0.0868 179.643 -179.8141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 246 A 246 420 260 48 48 774.5154246647 24 24 24 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 -0.0137604094 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.394178 0.000000 2.423123 1.401342 0.000000 2.789431 2.419713 1.401824 0.000000 2.418183 2.792972 2.423677 1.391279 0.000000 1.394745 2.416220 2.797587 2.413752 1.396851 0.000000 1.091800 2.155803 3.411013 3.881149 3.408687 2.160318 0.000000 2.154043 1.091773 2.166793 3.412581 3.884620 3.402870 2.475813 0.000000 3.881006 3.403832 2.153366 1.091719 2.162854 3.408497 4.972654 4.308008 0.000000 3.408189 3.884876 3.412466 2.155332 1.091909 2.161823 4.311229 4.976527 2.493882 0.000000 2.158655 3.405569 3.889773 3.403414 2.160830 1.092192 2.488600 4.302758 4.312065 2.490427 0.000000 3.813885 2.542676 1.499421 2.488863 3.777592 4.295372 4.695068 2.773515 2.662169 4.643708 5.387438 0.000000 4.452756 3.075670 2.594417 3.807010 4.982298 5.243601 5.114737 2.785245 4.067866 5.921764 6.312234 1.499400 0.000000 4.374820 3.150743 3.075734 4.281648 5.240484 5.279178 4.872034 2.721414 4.710858 6.208619 6.268076 2.542746 1.401340 0.000000 5.675544 4.281619 3.806984 4.969509 6.208969 6.505154 6.275283 3.837662 5.083658 7.120236 7.578028 2.488724 1.401815 2.419718 0.000000 5.537792 4.374907 4.452838 5.675568 6.605085 6.546726 5.861726 3.731772 6.080546 7.577912 7.488474 3.813908 2.423106 1.394173 2.789427 0.000000 3.731485 2.721245 2.785232 3.837627 4.599252 4.555577 4.231797 2.523766 4.388478 5.545554 5.482249 2.773595 2.166752 1.091769 3.412558 2.154082 0.000000 6.605150 5.240561 4.982332 6.208988 7.393358 7.563656 7.060857 4.599447 6.374521 8.338604 8.607744 3.777491 2.423674 2.792988 1.391284 2.418192 3.884633 0.000000 6.080465 4.710741 4.067742 5.083591 6.374466 6.797603 6.747292 4.388385 5.054764 7.217522 7.876689 2.661922 2.153334 3.403819 1.091722 3.881004 4.307949 2.162887 0.000000 6.546794 5.279294 5.243670 6.505174 7.563627 7.582053 6.881119 4.555868 6.797659 8.538535 8.568944 4.295326 2.797570 2.416224 2.413745 1.394751 3.402900 1.396850 3.408511 0.000000 5.861721 4.872140 5.114840 6.275312 7.060774 6.881026 6.059766 4.232120 6.747378 8.017620 7.735476 4.695123 3.410997 2.155795 3.881145 1.091800 2.475872 3.408694 4.972654 2.160325 0.000000 7.577997 6.208696 5.921778 7.120238 8.338610 8.538584 8.017732 5.545732 7.217548 9.267503 9.587748 4.643566 3.412457 3.884892 2.155328 3.408206 4.976540 1.091909 2.493916 2.161837 4.311249 0.000000 7.488576 6.268225 6.312315 7.578048 8.607716 8.568960 7.735617 5.482583 7.876732 9.587690 9.526981 5.387391 3.889756 3.405565 3.403414 2.158651 4.302790 2.160833 4.312096 1.092193 2.488593 2.490458 0.000000 4.734025 3.578294 2.357926 2.832184 4.200563 4.984737 5.679319 3.896735 2.556254 4.876877 6.052464 1.216966 2.357800 3.578311 2.831761 4.733921 3.896879 4.200154 2.555625 4.984457 5.679286 4.876370 6.052167 0.000000 C13H10O 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 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;12;13;14;15;16;18;20;24;7;8;9;10;11;17;19;21;22;23/rA:24nC0C0C0C0C0C0H0H0H0H0H0C0C0C0C0C0H0C0H0C0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6746,-1.518,.7167;-1.4306,-.891,.6598;-1.2969,.3528,.0284;-2.4267,.963,-.534;-3.6636,.3273,-.4935;-3.7887,-.9147,.1334;-2.7735,-2.4817,1.22;-.5658,-1.365,1.1282;-2.318,1.9407,-1.0075;-4.5358,.8018,-.9477;-4.7604,-1.4119,.1709;0,1.1047,.0001;1.2969,.3527,-.0284;1.4305,-.8913,-.6596;2.4267,.963,.5339;2.6745,-1.5181,-.7165;.5656,-1.3653,-1.1277;3.6636,.3273,.4932;2.3179,1.9407,1.0072;3.7887,-.9147,-.1335;2.7734,-2.482,-1.2197;4.5359,.802,.9473;4.7604,-1.4119,-.1711;.0002,2.3217,.0001; 1.6991240 0.4113358 0.3521002 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= 260 260 260 260 260 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -576.030193820707 -576.030193821 1 5.698564142286e+02 -2.885009085965e+03 9.646208136608e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145583226 LenY= 3145515185 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7216 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=956746074. 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= 30381 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.27D-14 1.33D-09 XBig12= 9.49D+01 5.11D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.27D-14 1.33D-09 XBig12= 8.65D+00 5.43D-01. 72 vectors produced by pass 2 Test12= 1.27D-14 1.33D-09 XBig12= 1.68D-01 8.06D-02. 72 vectors produced by pass 3 Test12= 1.27D-14 1.33D-09 XBig12= 2.04D-03 8.24D-03. 72 vectors produced by pass 4 Test12= 1.27D-14 1.33D-09 XBig12= 1.68D-05 5.02D-04. 72 vectors produced by pass 5 Test12= 1.27D-14 1.33D-09 XBig12= 9.73D-08 3.54D-05. 61 vectors produced by pass 6 Test12= 1.27D-14 1.33D-09 XBig12= 5.45D-10 2.86D-06. 19 vectors produced by pass 7 Test12= 1.27D-14 1.33D-09 XBig12= 2.66D-12 2.22D-07. 3 vectors produced by pass 8 Test12= 1.27D-14 1.33D-09 XBig12= 1.26D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 515 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.767 0.004 187.828 18.319 -0.002 105.399 189.032 0.004 173.207 15.488 -0.002 101.192 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) PT2581.300S 2026-01-21T12:44:01.000 -19.25681 -10.40046 -10.31961 -10.31958 -10.31918 -10.31916 -10.31644 -10.31644 -10.31638 -10.31637 -10.31356 -10.31355 -10.31313 -10.31313 -1.14457 -0.96871 -0.96296 -0.87711 -0.85402 -0.85090 -0.84725 -0.75120 -0.71320 -0.70727 -0.69695 -0.65433 -0.62804 -0.59688 -0.56663 -0.56060 -0.55096 -0.53837 -0.53057 -0.52162 -0.51845 -0.51780 -0.49676 -0.47386 -0.45721 -0.45382 -0.44851 -0.43425 -0.43325 -0.35679 -0.34815 -0.34494 -0.34309 -0.33819 -0.00845 0.04061 0.04681 0.05507 0.12031 0.14439 0.15033 0.18249 0.18685 0.19672 0.20513 0.21443 0.22790 0.22849 0.23840 0.24051 0.24677 0.31140 0.32509 0.34111 0.34869 0.35941 0.36076 0.36349 0.37524 0.38318 0.39935 0.41265 0.43706 0.44046 0.45204 0.47820 0.49037 0.49062 0.50838 0.51882 0.52635 0.53189 0.54988 0.55257 0.56072 0.56425 0.56708 0.57423 0.59625 0.60102 0.60680 0.63311 0.63402 0.65569 0.65646 0.67727 0.69463 0.70323 0.71573 0.72667 0.72855 0.73695 0.74046 0.74440 0.75360 0.75752 0.75947 0.76947 0.77806 0.79515 0.79922 0.80785 0.81221 0.82120 0.82799 0.83086 0.84645 0.85309 0.86734 0.89350 0.89515 0.90702 0.92620 0.94170 0.98671 1.01990 1.02588 1.05380 1.10127 1.14292 1.14407 1.16527 1.16602 1.23437 1.26474 1.28500 1.29998 1.31470 1.31618 1.32078 1.33829 1.34126 1.34778 1.36131 1.36823 1.37248 1.39457 1.40519 1.41976 1.48998 1.57027 1.58840 1.61016 1.62423 1.73007 1.73701 1.74755 1.76157 1.78023 1.78885 1.79316 1.80047 1.81093 1.81453 1.82679 1.82922 1.83162 1.83682 1.84600 1.85413 1.85639 1.86341 1.89153 1.89307 1.92865 1.93005 1.97720 1.99986 2.00669 2.02000 2.03577 2.05534 2.05884 2.06303 2.06558 2.07558 2.08000 2.13484 2.18075 2.18952 2.19236 2.20847 2.22334 2.22680 2.23030 2.24185 2.31404 2.35310 2.36101 2.36953 2.37890 2.38026 2.38423 2.39193 2.40000 2.42474 2.42732 2.44107 2.51718 2.55950 2.57788 2.60802 2.63705 2.69337 2.69455 2.70906 2.71001 2.72239 2.73329 2.79999 2.80895 2.81006 2.81123 2.81237 2.82047 2.85295 2.94802 2.94902 2.95698 2.96249 3.04377 3.10621 3.13467 3.18569 3.21406 3.22689 3.27598 3.35046 3.47196 3.70061 3.71658 3.74729 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 C C C C C C H H H H H C C C C C H C H C H H H O -0.036300 -0.023524 -0.064949 -0.022096 -0.029826 -0.014778 0.045070 0.043751 0.032838 0.045260 0.047967 0.208417 -0.064976 -0.023498 -0.022108 -0.036294 0.043740 -0.029819 0.032842 -0.014776 0.045068 0.045256 0.047966 -0.255233 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 12 13 14 15 16 18 20 24 C C C C C C C C C C C C C O 0.008770 0.020227 -0.064949 0.010743 0.015434 0.033189 0.208417 -0.064976 0.020242 0.010734 0.008774 0.015438 0.033191 -0.255233 0.00000 -2.43337510e-04 -1.59025886e+00 -5.01963377e-05 2.44766771e+02 4.05707436e-03 1.87828454e+02 1.83189137e+01 -2.34386336e-03 1.05398995e+02 -9.5162 -9.1615 -0.0006 0.0004 0.0007 7.6360 36.2366 59.4197 84.9498 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9304 59.1805 84.8764 136.3963 209.2860 239.5876 292.6562 382.0581 417.4239 423.9421 455.6157 456.3227 579.7662 631.4504 633.5313 658.5499 713.7338 719.4422 721.1908 741.2588 795.4795 850.8616 877.1033 877.3620 950.0801 970.2176 982.2102 1020.3917 1020.7454 1023.6973 1023.8633 1049.9337 1050.0798 1057.4154 1060.7864 1108.3467 1108.6442 1173.2473 1173.8489 1181.3235 1189.3427 1199.8096 1311.2227 1332.8367 1341.9318 1371.7732 1372.1282 1489.2217 1489.7561 1532.5460 1539.6361 1667.1491 1667.5679 1689.6802 1690.2250 1796.8895 3207.9809 3208.0777 3214.9455 3215.4869 3221.4635 3221.8557 3228.5923 3228.8615 3233.4004 3233.7161 4.6281 3.7639 4.7216 6.0261 4.5225 5.0507 5.6225 6.8942 2.8156 2.8229 4.1179 4.3298 4.6967 6.4020 6.4208 6.1339 4.3769 1.6993 1.3001 4.6704 2.0001 2.8518 1.2537 1.2517 3.9835 1.4085 1.8381 4.5788 5.4836 1.4738 1.4096 1.3529 1.3666 2.1455 1.8580 1.4295 1.4413 1.1106 1.0931 1.5521 1.1055 1.7835 2.4006 1.3831 1.8578 6.3724 6.2461 2.4515 2.4467 2.4346 2.6230 6.3934 6.2449 6.3093 6.2799 12.8493 1.0870 1.0870 1.0902 1.0902 1.0942 1.0941 1.0970 1.0971 1.1007 1.1008 0.0035 0.0078 0.0200 0.0661 0.1167 0.1708 0.2837 0.5929 0.2891 0.2989 0.5036 0.5312 0.9301 1.5040 1.5184 1.5674 1.3137 0.5182 0.3984 1.5120 0.7457 1.2164 0.5682 0.5677 2.1186 0.7812 1.0448 2.8089 3.3663 0.9100 0.8706 0.8787 0.8878 1.4134 1.2318 1.0347 1.0437 0.9007 0.8874 1.2762 0.9213 1.5127 2.4317 1.4476 1.9711 7.0651 6.9287 3.2033 3.1994 3.3690 3.6634 10.4696 10.2315 10.6130 10.5704 24.4440 6.5907 6.5910 6.6392 6.6415 6.6902 6.6914 6.7375 6.7388 6.7803 6.7818 2.0936 0.0066 1.2213 2.9438 0.0117 5.8971 0.1552 10.6911 0.6697 0.1056 2.3207 1.5910 0.4424 0.3062 0.0006 59.6514 7.7525 20.9069 174.2548 2.8484 17.9520 1.7426 5.4655 0.8971 90.7068 0.1812 21.8735 1.4108 0.0731 6.3259 1.1230 0.1056 1.7156 2.1656 7.6745 17.8197 9.9654 2.3679 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