Gaussian 16 GINC-GM-HPC2-COMP003 AF0193O@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 21-Feb-2024 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 20 20 41 41 210 (6D, 7F) 6-31G(d,p) 54 54 C1[X(C7H9NO3)] C1[X(C7H9NO3)] RwB97XD 6-31G(d,p) FOpt #p opt freq wb97xd 6-31G(d,p) scrf=(smd,solvent=1,4-dioxane) 146.07979999999998 0 1 AuxInfo=1/0/N:13,17,3,2,4,1,10,12,11,5,9/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20C3C3C3C3OHHHOC3O1NCHHHCHHH/rB:s1;s2;s3;s1s4;s3;s2;s4;s1;s9;s10;s10;s12;s13;s13;s13;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/af0193o/gaussian/218925/Gau-55088.inp" -scrdir="/scratch/af0193o/gaussian/218925/" chk=furan-dg.chk CPU= 0,2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,5 mem=50GB #p opt freq wb97xd 6-31G(d,p) scrf=(smd,solvent=1,4-dioxane) 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=1,6=6,7=101,11=2,25=1,30=1,70=32201,71=1,72=31,74=-58/1,2,3 4//1 5/5=2,38=5,53=31/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=32205,71=1,72=31,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 12 12 12 12 16 1 1 1 16 12 16 14 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 0 0 0 2 0 1 1 1 0 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 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 9 10 10 12 12 13 13 13 17 17 17 2 5 9 3 7 4 6 5 8 10 11 12 13 17 14 15 16 18 19 20 1.3571 1.364 1.43 1.4364 1.0807 1.3552 1.0801 1.3506 1.07 1.357 1.2303 1.47 1.47 1.47 1.07 1.07 1.07 1.0335 1.0335 1.0335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 9 9 11 10 10 13 12 12 12 14 14 15 12 12 12 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 9 10 10 10 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 5 9 9 3 7 7 4 6 6 5 8 8 4 10 11 12 12 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 110.2967 133.7789 115.9244 106.5073 126.3203 127.1723 105.0226 128.5427 126.4345 111.7982 132.2761 115.7993 106.3733 110.6079 117.632 112.2947 130.0733 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 102.5389 102.5389 102.539 115.4231 115.4231 115.4231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 9 2 9 2 5 1 1 7 7 2 2 6 6 3 8 1 1 9 9 11 11 10 10 10 17 17 17 10 10 10 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 5 5 9 9 3 3 3 3 4 4 4 4 5 5 10 10 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 3 7 3 7 4 4 10 10 4 6 4 6 5 8 5 8 1 1 11 12 13 17 13 17 14 15 16 14 15 16 18 19 20 18 19 20 -0.0705 179.8283 -179.9921 -0.0933 0.3161 -179.7468 -73.782 106.2997 -0.2006 179.9627 179.9017 0.065 0.4108 176.0527 -179.748 -4.1061 -0.4588 -176.8783 0.0023 179.9996 -2.6255 177.3745 177.3714 -2.6286 -61.0758 58.9242 178.9242 118.9242 -121.0758 -1.0758 179.3597 -60.6403 59.3597 -0.6403 119.3597 -120.6403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 210 A 371 210 615.4426512419 20 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 NBasis= 210 RedAO= T EigKep= 9.76D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 44 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00078 0.00406 0.00456 0.01544 0.01667 0.01885 0.02268 0.02327 0.02523 0.04506 0.05742 0.07171 0.07476 0.07523 0.07786 0.07983 0.13936 0.15749 0.15941 0.15987 0.16063 0.16372 0.16607 0.16974 0.17264 0.21435 0.21912 0.23058 0.24214 0.24882 0.26890 0.29414 0.32273 0.35854 0.35929 0.36008 0.37100 0.37159 0.37327 0.37432 0.38406 0.40257 0.41893 0.42313 0.43447 0.45156 0.46410 0.50321 0.51275 0.53708 0.56326 0.61810 0.96263 -6.75538823e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.55613 2.54375 2.55342 2.70965 2.03851 2.56047 2.04064 2.57084 2.03761 2.61782 2.28751 2.55281 2.74280 2.74011 2.07287 2.05447 2.06767 2.07211 2.06908 2.05643 1.95352 2.29908 2.02775 1.83250 2.20713 2.24351 1.85617 2.22108 2.20592 1.92787 2.33270 2.02262 1.85467 2.02694 2.13648 1.93193 2.21478 2.17181 2.07051 2.03170 1.93829 1.93345 1.90069 1.90263 1.89208 1.89576 1.92934 1.91920 1.90836 1.89550 1.90478 1.90642 -0.00754 -3.13935 -3.06343 0.08795 0.01011 3.08045 -1.76149 1.46871 0.00197 -3.13618 3.13350 -0.00464 0.00412 -3.13973 -3.14088 -0.00155 -0.00862 3.13479 0.06759 -3.07122 -0.06393 -3.05501 3.08060 0.08952 -1.73964 0.37736 2.46125 1.25447 -2.91171 -0.82782 1.95649 -2.23393 -0.14085 -1.04658 1.04618 3.13927 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00005 -0.00002 0.00005 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00008 -0.00005 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00000 -0.00002 0.00007 0.00004 0.00014 -0.00015 0.00011 -0.00018 -0.00092 -0.00097 -0.00092 -0.00064 -0.00069 -0.00064 0.00024 0.00024 0.00024 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 0.00003 -0.00009 -0.00006 -0.00003 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 -0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00005 -0.00003 0.00005 -0.00000 0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00005 0.00001 -0.00003 -0.00010 -0.00006 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00011 -0.00018 0.00010 -0.00018 -0.00092 -0.00098 -0.00093 -0.00064 -0.00070 -0.00065 0.00022 0.00021 0.00022 -0.00005 -0.00006 -0.00005 2.55613 2.54374 2.55342 2.70964 2.03851 2.56047 2.04064 2.57083 2.03761 2.61782 2.28751 2.55281 2.74279 2.74010 2.07287 2.05447 2.06769 2.07211 2.06909 2.05643 1.95352 2.29907 2.02775 1.83250 2.20713 2.24352 1.85617 2.22108 2.20593 1.92787 2.33270 2.02261 1.85467 2.02696 2.13648 1.93194 2.21476 2.17185 2.07052 2.03170 1.93824 1.93342 1.90074 1.90263 1.89208 1.89580 1.92933 1.91922 1.90837 1.89549 1.90478 1.90642 -0.00755 -3.13934 -3.06340 0.08800 0.01011 3.08042 -1.76158 1.46865 0.00198 -3.13618 3.13350 -0.00466 0.00411 -3.13976 -3.14088 -0.00156 -0.00862 3.13480 0.06758 -3.07124 -0.06383 -3.05519 3.08070 0.08934 -1.74056 0.37638 2.46032 1.25383 -2.91241 -0.82847 1.95670 -2.23373 -0.14063 -1.04663 1.04612 3.13922 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.001432 0.000314 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.183550e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 9 10 10 12 12 13 13 13 17 17 17 2 5 9 3 7 4 6 5 8 10 11 12 13 17 14 15 16 18 19 20 1.3526 1.3461 1.3512 1.4339 1.0787 1.3549 1.0799 1.3604 1.0783 1.3853 1.2105 1.3509 1.4514 1.45 1.0969 1.0872 1.0942 1.0965 1.0949 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 9 9 11 10 10 13 12 12 12 14 14 15 12 12 12 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 9 10 10 10 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 5 9 9 3 7 7 4 6 6 5 8 8 4 10 11 12 12 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 111.9285 131.7275 116.1816 104.9943 126.4592 128.5438 106.3509 127.2587 126.3901 110.4586 133.6539 115.8874 106.2646 116.1352 122.4111 110.6914 126.8973 124.4356 118.6317 116.4079 111.0558 110.7785 108.9015 109.0129 108.4082 108.6193 110.543 109.9623 109.3409 108.6042 109.136 109.23 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 9 2 5 1 1 7 7 2 2 6 6 3 8 1 1 9 9 11 11 10 10 10 17 17 17 10 10 10 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 5 5 9 9 3 3 3 3 4 4 4 4 5 5 10 10 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 3 7 3 7 4 4 10 10 4 6 4 6 5 8 5 8 1 1 11 12 13 17 13 17 14 15 16 14 15 16 18 19 20 18 19 -0.4321 -179.8716 -175.5214 5.0391 0.579 176.4966 -100.9258 84.1508 0.113 -179.6897 179.5366 -0.2661 0.2358 -179.8935 -179.9593 -0.0886 -0.4937 179.6103 3.8727 -175.9679 -3.6631 -175.0392 176.5052 5.1291 -99.6742 21.6211 141.0191 71.8758 -166.8289 -47.4308 112.0986 -127.9949 -8.07 -59.9647 59.9419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0090958404 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:13,17,3,2,4,1,10,12,11,5,9/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20C3C3C3C3OHHHOC3O1NCHHHCHHH/rB:s1;s2;s3;s1s4;s3;s2;s4;s1;s9;s10;s10;s12;s13;s13;s13;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.357105 0.000000 2.238941 1.436430 0.000000 2.173315 2.215619 1.355179 0.000000 1.364002 2.233038 2.240538 1.350614 0.000000 3.290915 2.272275 1.080057 2.177520 3.278396 0.000000 2.178784 1.080725 2.259920 3.265862 3.274979 2.762447 0.000000 3.162583 3.276014 2.220880 1.070000 2.055962 2.718170 4.309751 0.000000 1.430000 2.563598 3.659876 3.504690 2.368729 4.693590 2.990978 4.396812 0.000000 2.291790 3.159298 4.300102 4.246533 3.203520 5.268268 3.380191 5.140102 1.356986 0.000000 2.443565 2.942583 3.926067 4.012282 3.261298 4.778848 3.140780 4.900149 2.214392 1.230269 0.000000 3.623409 4.538014 5.733348 5.621404 4.463359 6.709678 4.633183 6.467802 2.348579 1.470000 2.450094 0.000000 4.150000 5.168278 6.369794 6.172042 4.920645 7.382551 5.283687 6.974463 2.720474 2.546115 3.726053 1.470000 0.000000 4.062796 4.913382 6.194798 6.160980 5.000290 7.155992 4.887120 7.029161 2.709218 2.821032 3.991959 2.086720 1.070000 0.000000 4.009784 5.196257 6.239355 5.832195 4.513277 7.295119 5.511680 6.519998 2.642912 2.806188 3.998614 2.086720 1.070000 1.747303 0.000000 5.202881 6.200916 7.418377 7.214195 5.949520 8.425487 6.260405 7.998434 3.775961 3.430537 4.524326 2.086720 1.070000 1.747303 1.747303 0.000000 4.836857 5.618822 6.784643 6.719830 5.636678 7.699697 5.615943 7.544289 3.713191 2.546115 3.015716 1.470000 2.546115 3.231528 3.244427 2.575348 0.000000 5.577065 6.422810 7.627659 7.522910 6.366614 8.569829 6.400332 8.334428 4.318810 3.332951 3.982978 1.971945 2.443729 3.170271 3.196777 2.041911 1.033455 0.000000 4.892534 5.742286 6.753174 6.551129 5.484198 7.673391 5.888077 7.281840 3.907307 2.698306 2.938913 1.971945 3.130417 3.955517 3.557265 3.226207 1.033455 1.747303 0.000000 4.902988 5.450434 6.672856 6.808638 5.858841 7.500581 5.271468 7.704629 3.927516 2.689078 2.896803 1.971945 3.138349 3.551471 3.965476 3.249011 1.033455 1.747303 1.747303 0.000000 C7H9NO3 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 0 146.07979999999998 AuxInfo=1/0/N:13,17,3,2,4,1,10,12,11,5,9/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20C3C3C3C3OHHHOC3O1NCHHHCHHH/rB:s1;s2;s3;s1s4;s3;s2;s4;s1;s9;s10;s10;s12;s13;s13;s13;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; 3.2119460 0.5895871 0.5522181 -19.34512 -19.33591 -19.24440 -14.48092 -10.45523 -10.40607 -10.34282 -10.31882 -10.30811 -10.29780 -10.29627 -1.23758 -1.20205 -1.10022 -1.02156 -0.89964 -0.85041 -0.82540 -0.78028 -0.70455 -0.69107 -0.63924 -0.61146 -0.59791 -0.57107 -0.56226 -0.54693 -0.53172 -0.51683 -0.51122 -0.50322 -0.49303 -0.47922 -0.47487 -0.46488 -0.45770 -0.39829 -0.36380 -0.35098 -0.30827 -0.29590 0.09312 0.11495 0.15340 0.17177 0.20018 0.21270 0.22152 0.23001 0.24875 0.25300 0.26016 0.26726 0.27033 0.28311 0.30080 0.31410 0.32766 0.35220 0.39458 0.41306 0.43939 0.51048 0.51866 0.56506 0.58609 0.60063 0.60617 0.62573 0.63666 0.64626 0.66363 0.66825 0.67917 0.70375 0.70962 0.72214 0.73195 0.73877 0.74371 0.78132 0.80808 0.82046 0.88296 0.89714 0.91625 0.92460 0.93181 0.95073 0.96449 0.96963 0.98088 0.99920 1.01017 1.01312 1.03480 1.04411 1.05352 1.07333 1.08791 1.09873 1.11306 1.13828 1.17049 1.20996 1.24454 1.25071 1.29422 1.29816 1.34059 1.38116 1.41493 1.42218 1.43328 1.45085 1.47480 1.49655 1.52891 1.54886 1.59251 1.60431 1.66816 1.69719 1.73888 1.75444 1.78956 1.80780 1.84960 1.87764 1.89771 1.93551 1.94545 1.95826 2.00829 2.01465 2.02453 2.04237 2.05486 2.07407 2.08135 2.08884 2.10273 2.11482 2.12943 2.13428 2.16006 2.16598 2.16951 2.19179 2.20094 2.24521 2.25779 2.31881 2.35014 2.38797 2.39700 2.42087 2.44443 2.47652 2.49112 2.50348 2.53986 2.55135 2.58186 2.61970 2.64456 2.64928 2.67203 2.67659 2.69021 2.69762 2.71689 2.77459 2.78661 2.80600 2.83391 2.85485 2.86224 2.91600 2.96871 2.98550 3.01921 3.02799 3.05116 3.09751 3.13218 3.14604 3.23859 3.29389 3.30796 3.37063 3.39008 3.51944 3.56230 3.58372 3.58877 3.64691 3.65711 3.86557 4.07547 4.10248 4.24981 4.32644 4.38267 4.50017 4.55608 4.59382 4.64667 4.70769 4.89882 1-A. -1.9949 1.3598 0.8608 2.5631 -41.5226 -66.6670 -60.8410 -2.9807 -0.5634 -2.3267 14.8209 -10.3235 -4.4974 -2.9807 -0.5634 -2.3267 -13.6738 9.0206 -2.0802 -8.1867 -1.3187 -8.3062 2.4135 -2.4425 2.0011 -7.3289 -1825.7477 -339.2566 -180.0163 -30.1898 -36.5803 -0.3899 -5.2471 -8.7808 -5.7228 -405.0074 -377.5290 -83.9315 -18.8091 -1.7233 0.4957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:13,17,3,2,4,1,10,12,11,5,9/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20C3C3C3C3OHHHOC3O1NCHHHCHHH/rB:s1;s2;s3;s1s4;s3;s2;s4;s1;s9;s10;s10;s12;s13;s13;s13;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.352648 0.000000 2.211173 1.433882 0.000000 2.165297 2.232885 1.354944 0.000000 1.346094 2.236420 2.230520 1.360428 0.000000 3.260940 2.257644 1.079860 2.176714 3.271501 0.000000 2.174285 1.078732 2.268769 3.283851 3.272718 2.759865 0.000000 3.161332 3.303504 2.239540 1.078258 2.072270 2.741375 4.339774 0.000000 1.351213 2.467478 3.549693 3.425628 2.289711 4.578829 2.897630 4.329582 0.000000 2.322465 3.351295 4.389016 4.196547 3.038004 5.394685 3.685532 5.018025 1.385289 0.000000 2.637313 3.452118 4.289379 4.102928 3.155174 5.214785 3.828426 4.853313 2.276384 1.210499 0.000000 3.488238 4.533121 5.647865 5.422291 4.173146 6.662791 4.740243 6.207319 2.250858 1.350889 2.292108 0.000000 4.013317 5.028764 6.202495 6.008633 4.742052 7.214253 5.157486 6.806313 2.664137 2.479726 3.617216 1.451429 0.000000 4.526120 5.325049 6.624715 6.634671 5.458258 7.569243 5.229879 7.518221 3.219522 3.079236 4.155491 2.110420 1.096916 0.000000 3.505443 4.535546 5.629742 5.400810 4.165661 6.639005 4.754556 6.177812 2.250863 2.633282 3.839940 2.099568 1.087178 1.778256 0.000000 4.905586 6.014410 7.109309 6.772465 5.449958 8.148202 6.215481 7.475517 3.580125 3.272581 4.320120 2.081527 1.094166 1.777199 1.771652 0.000000 4.725023 5.696319 6.780542 6.546820 5.336791 7.761966 5.840277 7.279240 3.607293 2.409280 2.790916 1.450003 2.466011 2.847740 3.383920 2.635453 0.000000 5.323407 6.138341 7.342574 7.276949 6.117144 8.274679 6.094146 8.089178 4.175909 3.088203 3.486076 2.102548 2.749540 2.695512 3.775316 2.961741 1.096513 0.000000 5.424056 6.518150 7.527606 7.138030 5.859932 8.547913 6.755882 7.775526 4.271590 3.173918 3.597118 2.094127 2.739798 3.267410 3.654071 2.452221 1.094910 1.779665 0.000000 4.720078 5.620918 6.591438 6.347194 5.238370 7.528977 5.811083 7.031612 3.834091 2.467745 2.335385 2.081320 3.383123 3.796716 4.169189 3.641340 1.088214 1.780132 1.779860 0.000000 C7H9NO3 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 0 146.07979999999998 AuxInfo=1/0/N:13,17,3,2,4,1,10,12,11,5,9/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20C3C3C3C3OHHHOC3O1NCHHHCHHH/rB:s1;s2;s3;s1s4;s3;s2;s4;s1;s9;s10;s10;s12;s13;s13;s13;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; 3.2039816 0.6025911 0.5729652 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= 209 209 209 209 209 MxSgAt= 20 MxSgA2= 20. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 9.38D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 209 209 209 209 209 MxSgAt= 20 MxSgA2= 20. 1 -7.84869061e-01 5.34985099e-01 3.38649600e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 6 6 6 6 8 1 1 1 8 6 8 7 6 1 1 1 6 1 1 1 0.006538669 0.018687579 -0.005218275 0.007498512 -0.000939717 -0.004819537 0.006127265 0.009842596 0.000901539 -0.001831765 -0.004915977 -0.003189015 0.020511616 0.003681173 0.002132981 0.001752885 0.000077748 -0.000168036 -0.000212417 0.001472149 0.001348449 -0.006361141 0.002606996 0.001294686 -0.032299838 -0.021690131 -0.017520941 0.034393889 0.018130125 0.032141701 0.035288837 0.033000746 0.003315687 -0.059710890 -0.043166864 -0.026698086 -0.016479522 -0.020141981 0.016577828 0.006514953 -0.006648402 -0.015142103 -0.010186195 0.011558046 -0.008376256 0.010403822 0.007926292 0.004591234 -0.042224049 -0.016123410 -0.059513327 0.034665985 0.027611984 0.007027278 -0.018895627 0.014441828 0.044651269 0.024505012 -0.035410780 0.026662922 0.059710890 0.021798431 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Closed 1 1 1 -552.410234692174 -552.410235733701 -0.000001041527 -552.410235796467 -0.000000062766 -552.410235797443 -0.000000000976 -552.410235798112 -0.000000000669 -552.410235798134 -0.000000000022 -552.410235798140 -0.000000000006 -552.410235798 7 5.475654163438e+02 -2.532727130938e+03 8.112565577779e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710789153 LenY= 6710744612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT16556.400S 2024-02-21T19:05:53.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C O H H H O C O N C H H H C H H H 0.525621 -0.157914 -0.196745 0.099370 -0.426525 0.156405 0.154728 0.164055 -0.543148 0.789167 -0.524452 -0.569692 -0.209666 0.154519 0.157536 0.144363 -0.194137 0.141558 0.168124 0.166834 -0.00000 -19.34077 -19.32990 -19.24287 -14.49008 -10.45041 -10.40067 -10.34172 -10.32811 -10.32401 -10.29517 -10.29376 -1.24562 -1.20204 -1.12200 -1.04797 -0.90030 -0.85449 -0.82051 -0.79766 -0.71009 -0.70023 -0.63840 -0.62647 -0.59870 -0.57840 -0.56923 -0.54422 -0.53066 -0.52125 -0.49540 -0.49008 -0.48738 -0.48543 -0.47692 -0.46468 -0.46001 -0.40253 -0.36295 -0.35744 -0.32393 -0.29492 0.09773 0.12656 0.15651 0.17953 0.20690 0.21599 0.22945 0.23496 0.24649 0.25287 0.25902 0.26364 0.26932 0.27466 0.30100 0.31590 0.32904 0.35222 0.40441 0.43926 0.47100 0.50956 0.52649 0.56978 0.57302 0.59739 0.61526 0.62495 0.64092 0.65107 0.66518 0.66786 0.68239 0.69950 0.70797 0.72346 0.74446 0.76887 0.77634 0.78956 0.80551 0.80737 0.87750 0.87948 0.89935 0.89989 0.91954 0.93439 0.94869 0.96350 0.96559 0.97098 0.99645 1.00080 1.03387 1.03783 1.05087 1.05913 1.08348 1.10804 1.12758 1.13541 1.18201 1.19304 1.24965 1.25242 1.30701 1.33678 1.38155 1.39239 1.41876 1.42575 1.45586 1.47465 1.49419 1.51098 1.52977 1.53864 1.59135 1.62191 1.65283 1.69308 1.69998 1.77873 1.80726 1.83767 1.86478 1.87106 1.91236 1.92614 1.93743 1.94864 1.96043 1.98208 2.01855 2.03623 2.04236 2.05659 2.07364 2.10350 2.12082 2.12418 2.12685 2.13332 2.14324 2.16496 2.17763 2.18775 2.20977 2.23926 2.25253 2.33412 2.34923 2.35181 2.40776 2.42814 2.44441 2.45945 2.48537 2.52850 2.53461 2.54451 2.55640 2.60724 2.62538 2.64844 2.67671 2.68064 2.69784 2.72245 2.76368 2.77344 2.78393 2.80087 2.83214 2.85919 2.87024 2.88626 2.94580 2.95513 2.99129 3.04415 3.05256 3.10592 3.13801 3.18565 3.26039 3.27266 3.30540 3.33004 3.37896 3.41378 3.49061 3.51866 3.54046 3.59086 3.59248 3.87635 4.11158 4.14575 4.24842 4.34004 4.38454 4.49546 4.57970 4.60914 4.67426 4.78117 4.91170 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 C C C C O H H H O C O N C H H H C H H H 0.542454 -0.183747 -0.199271 0.093737 -0.427917 0.151652 0.154183 0.165447 -0.559597 0.812877 -0.522568 -0.500237 -0.227306 0.146245 0.174803 0.145585 -0.232912 0.143618 0.145194 0.177759 -0.00000 -7.50458640e-01 8.63033977e-01 1.03403104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9075 2.1936 0.2628 2.9188 -43.7396 -66.9766 -60.0835 -2.9578 0.3082 1.5258 13.1936 -10.0433 -3.1503 -2.9578 0.3082 1.5258 -9.0892 6.8954 0.6810 -11.8560 -7.1595 -5.2018 5.5229 0.4135 -4.1020 3.6383 -1847.6748 -321.3109 -192.7268 -25.4301 -12.6334 -5.8948 -1.4433 -8.2557 6.2618 -407.4554 -349.1152 -87.7679 8.1653 -4.3070 -3.5115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -552.4102358 4.387E-9 2.701E-6 5.5694157,0.8446043,-6.41402,5.6960351,1.637637,3.6527673 C01 [X(C7H9N1O3)] 0.7852477 0.6053107 -0.5793903 -0.000004087 -0.000003206 0.000000525 0.000000354 0.000000801 -0.000004190 0.000000842 -0.000001909 0.000000273 0.000003920 -0.000001170 0.000004633 0.000000849 -0.000005824 0.000002568 0.000003735 -0.000002697 -0.000000601 0.000002038 0.000001149 -0.000001440 0.000000621 -0.000003957 0.000002502 -0.000000230 0.000003453 0.000000725 -0.000000128 -0.000002906 -0.000002662 0.000002749 -0.000001104 0.000000448 0.000001621 0.000002169 -0.000000687 -0.000000265 0.000004474 0.000001609 -0.000003517 0.000003943 -0.000001358 -0.000007502 -0.000000211 -0.000000596 -0.000003450 0.000004613 0.000001743 -0.000004740 0.000000051 -0.000002442 0.000003837 0.000001579 -0.000002681 0.000000634 0.000001315 0.000001954 0.000002720 -0.000000563 -0.000000322 146.07979999999998 AuxInfo=1/0/N:13,17,3,2,4,1,10,12,11,5,9/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20C3C3C3C3OHHHOC3O1NCHHHCHHH/rB:s1;s2;s3;s1s4;s3;s2;s4;s1;s9;s10;s10;s12;s13;s13;s13;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GM-HPC2-COMP003 AF0193O@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 54 C1[X(C7H9NO3)] RwB97XD 6-31G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.07979999999998 AuxInfo=1/0/N:13,17,3,2,4,1,10,12,11,5,9/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20C3C3C3C3OHHHOC3O1NCHHHCHHH/rB:s1;s2;s3;s1s4;s3;s2;s4;s1;s9;s10;s10;s12;s13;s13;s13;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; Title Card Required 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 12 12 12 12 16 1 1 1 16 12 16 14 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 1 1 1 0 0 0 2 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Structure from the checkpoint file: "furan-dg.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 9 10 10 12 12 13 13 13 17 17 17 2 5 9 3 7 4 6 5 8 10 11 12 13 17 14 15 16 18 19 20 1.3526 1.3461 1.3512 1.4339 1.0787 1.3549 1.0799 1.3604 1.0783 1.3853 1.2105 1.3509 1.4514 1.45 1.0969 1.0872 1.0942 1.0965 1.0949 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 9 9 11 10 10 13 12 12 12 14 14 15 12 12 12 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 9 10 10 10 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 5 9 9 3 7 7 4 6 6 5 8 8 4 10 11 12 12 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 111.9285 131.7275 116.1816 104.9943 126.4592 128.5438 106.3509 127.2587 126.3901 110.4586 133.6539 115.8874 106.2646 116.1352 122.4111 110.6914 126.8973 124.4356 118.6317 116.4079 111.0558 110.7785 108.9015 109.0129 108.4082 108.6193 110.543 109.9623 109.3409 108.6042 109.136 109.23 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 9 2 9 2 5 1 1 7 7 2 2 6 6 3 8 1 1 9 9 11 11 10 10 10 17 17 17 10 10 10 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 5 5 9 9 3 3 3 3 4 4 4 4 5 5 10 10 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 3 7 3 7 4 4 10 10 4 6 4 6 5 8 5 8 1 1 11 12 13 17 13 17 14 15 16 14 15 16 18 19 20 18 19 20 -0.4321 -179.8716 -175.5214 5.0391 0.579 176.4966 -100.9258 84.1508 0.113 -179.6897 179.5366 -0.2661 0.2358 -179.8935 -179.9593 -0.0886 -0.4937 179.6103 3.8727 -175.9679 -3.6631 -175.0392 176.5052 5.1291 -99.6742 21.6211 141.0191 71.8758 -166.8289 -47.4308 112.0986 -127.9949 -8.07 -59.9647 59.9419 179.8668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00062 0.00418 0.00482 0.01196 0.01268 0.01422 0.01584 0.01854 0.02714 0.04872 0.05702 0.06209 0.06279 0.06306 0.06382 0.07747 0.09277 0.10225 0.11222 0.13112 0.13639 0.16679 0.17381 0.18295 0.18367 0.18548 0.20379 0.22101 0.22227 0.22779 0.25072 0.26824 0.33414 0.33437 0.33791 0.34238 0.34359 0.34904 0.36171 0.36666 0.37677 0.38320 0.38666 0.38983 0.39200 0.40931 0.42732 0.44903 0.49140 0.52628 0.58043 0.58678 0.89925 Angle between quadratic step and forces= 84.41 degrees. 1 2 0.00027614 0.00000009 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.55613 2.54375 2.55342 2.70965 2.03851 2.56047 2.04064 2.57084 2.03761 2.61782 2.28751 2.55281 2.74280 2.74011 2.07287 2.05447 2.06767 2.07211 2.06908 2.05643 1.95352 2.29908 2.02775 1.83250 2.20713 2.24351 1.85617 2.22108 2.20592 1.92787 2.33270 2.02262 1.85467 2.02694 2.13648 1.93193 2.21478 2.17181 2.07051 2.03170 1.93829 1.93345 1.90069 1.90263 1.89208 1.89576 1.92934 1.91920 1.90836 1.89550 1.90478 1.90642 -0.00754 -3.13935 -3.06343 0.08795 0.01011 3.08045 -1.76149 1.46871 0.00197 -3.13618 3.13350 -0.00464 0.00412 -3.13973 -3.14088 -0.00155 -0.00862 3.13479 0.06759 -3.07122 -0.06393 -3.05501 3.08060 0.08952 -1.73964 0.37736 2.46125 1.25447 -2.91171 -0.82782 1.95649 -2.23393 -0.14085 -1.04658 1.04618 3.13927 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00005 -0.00003 0.00005 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00008 0.00000 -0.00003 -0.00011 -0.00007 0.00001 0.00000 -0.00003 -0.00004 -0.00000 -0.00005 0.00000 -0.00005 -0.00000 0.00004 -0.00004 -0.00004 0.00006 -0.00018 0.00007 -0.00017 -0.00078 -0.00084 -0.00079 -0.00054 -0.00061 -0.00055 0.00017 0.00016 0.00017 -0.00006 -0.00007 -0.00006 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00005 -0.00003 0.00005 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00004 0.00008 0.00000 -0.00003 -0.00011 -0.00007 0.00001 0.00000 -0.00003 -0.00004 -0.00000 -0.00005 0.00000 -0.00005 -0.00000 0.00004 -0.00004 -0.00004 0.00006 -0.00018 0.00007 -0.00017 -0.00078 -0.00084 -0.00079 -0.00054 -0.00061 -0.00055 0.00017 0.00016 0.00017 -0.00006 -0.00007 -0.00006 2.55613 2.54374 2.55343 2.70965 2.03851 2.56047 2.04064 2.57083 2.03761 2.61781 2.28751 2.55281 2.74280 2.74010 2.07287 2.05447 2.06769 2.07212 2.06909 2.05643 1.95352 2.29908 2.02775 1.83249 2.20713 2.24352 1.85617 2.22107 2.20594 1.92787 2.33270 2.02261 1.85467 2.02696 2.13648 1.93194 2.21477 2.17184 2.07052 2.03169 1.93824 1.93342 1.90074 1.90263 1.89209 1.89580 1.92934 1.91922 1.90837 1.89549 1.90478 1.90642 -0.00755 -3.13932 -3.06339 0.08803 0.01011 3.08041 -1.76160 1.46864 0.00198 -3.13618 3.13347 -0.00468 0.00411 -3.13979 -3.14088 -0.00159 -0.00862 3.13483 0.06755 -3.07126 -0.06387 -3.05519 3.08067 0.08935 -1.74043 0.37651 2.46045 1.25392 -2.91232 -0.82838 1.95666 -2.23377 -0.14068 -1.04664 1.04612 3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.001293 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.240424e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 2 2 3 3 4 4 9 10 10 12 12 13 13 13 17 17 17 2 5 9 3 7 4 6 5 8 10 11 12 13 17 14 15 16 18 19 20 1.3526 1.3461 1.3512 1.4339 1.0787 1.3549 1.0799 1.3604 1.0783 1.3853 1.2105 1.3509 1.4514 1.45 1.0969 1.0872 1.0942 1.0965 1.0949 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 9 9 11 10 10 13 12 12 12 14 14 15 12 12 12 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 9 10 10 10 12 12 12 13 13 13 13 13 13 17 17 17 17 17 17 5 9 9 3 7 7 4 6 6 5 8 8 4 10 11 12 12 13 17 17 14 15 16 15 16 16 18 19 20 19 20 20 111.9285 131.7275 116.1816 104.9943 126.4592 128.5438 106.3509 127.2587 126.3901 110.4586 133.6539 115.8874 106.2646 116.1352 122.4111 110.6914 126.8973 124.4356 118.6317 116.4079 111.0558 110.7785 108.9015 109.0129 108.4082 108.6193 110.543 109.9623 109.3409 108.6042 109.136 109.23 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 9 2 9 2 5 1 1 7 7 2 2 6 6 3 8 1 1 9 9 11 11 10 10 10 17 17 17 10 10 10 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 5 5 9 9 3 3 3 3 4 4 4 4 5 5 10 10 12 12 12 12 13 13 13 13 13 13 17 17 17 17 17 3 7 3 7 4 4 10 10 4 6 4 6 5 8 5 8 1 1 11 12 13 17 13 17 14 15 16 14 15 16 18 19 20 18 19 -0.4321 -179.8716 -175.5214 5.0391 0.579 176.4966 -100.9258 84.1508 0.113 -179.6897 179.5366 -0.2661 0.2358 -179.8935 -179.9593 -0.0886 -0.4937 179.6103 3.8727 -175.9679 -3.6631 -175.0392 176.5052 5.1291 -99.6742 21.6211 141.0191 71.8758 -166.8289 -47.4308 112.0986 -127.9949 -8.07 -59.9647 59.9419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 210 A 210 A 210 371 210 41 41 621.5056008427 20 20 20 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 -0.0090832996 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.352648 0.000000 2.211173 1.433882 0.000000 2.165297 2.232885 1.354944 0.000000 1.346094 2.236420 2.230520 1.360428 0.000000 3.260940 2.257644 1.079860 2.176714 3.271501 0.000000 2.174285 1.078732 2.268769 3.283851 3.272718 2.759865 0.000000 3.161332 3.303504 2.239540 1.078258 2.072270 2.741375 4.339774 0.000000 1.351213 2.467478 3.549693 3.425628 2.289711 4.578829 2.897630 4.329582 0.000000 2.322465 3.351295 4.389016 4.196547 3.038004 5.394685 3.685532 5.018025 1.385289 0.000000 2.637313 3.452118 4.289379 4.102928 3.155174 5.214785 3.828426 4.853313 2.276384 1.210499 0.000000 3.488238 4.533121 5.647865 5.422291 4.173146 6.662791 4.740243 6.207319 2.250858 1.350889 2.292108 0.000000 4.013317 5.028764 6.202495 6.008633 4.742052 7.214253 5.157486 6.806313 2.664137 2.479726 3.617216 1.451429 0.000000 4.526120 5.325049 6.624715 6.634671 5.458258 7.569243 5.229879 7.518221 3.219522 3.079236 4.155491 2.110420 1.096916 0.000000 3.505443 4.535546 5.629742 5.400810 4.165661 6.639005 4.754556 6.177812 2.250863 2.633282 3.839940 2.099568 1.087178 1.778256 0.000000 4.905586 6.014410 7.109309 6.772465 5.449958 8.148202 6.215481 7.475517 3.580125 3.272581 4.320120 2.081527 1.094166 1.777199 1.771652 0.000000 4.725023 5.696319 6.780542 6.546820 5.336791 7.761966 5.840277 7.279240 3.607293 2.409280 2.790916 1.450003 2.466011 2.847740 3.383920 2.635453 0.000000 5.323407 6.138341 7.342574 7.276949 6.117144 8.274679 6.094146 8.089178 4.175909 3.088203 3.486076 2.102548 2.749540 2.695512 3.775316 2.961741 1.096513 0.000000 5.424056 6.518150 7.527606 7.138030 5.859932 8.547913 6.755882 7.775526 4.271590 3.173918 3.597118 2.094127 2.739798 3.267410 3.654071 2.452221 1.094910 1.779665 0.000000 4.720078 5.620918 6.591438 6.347194 5.238370 7.528977 5.811083 7.031612 3.834091 2.467745 2.335385 2.081320 3.383123 3.796716 4.169189 3.641340 1.088214 1.780132 1.779860 0.000000 C7H9NO3 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 0 146.07979999999998 AuxInfo=1/0/N:13,17,3,2,4,1,10,12,11,5,9/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,9.1/rA:20C3C3C3C3OHHHOC3O1NCHHHCHHH/rB:s1;s2;s3;s1s4;s3;s2;s4;s1;s9;s10;s10;s12;s13;s13;s13;s12;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;; 3.2039816 0.6025911 0.5729652 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 210 RedAO= T EigKep= 9.38D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 209 209 209 209 209 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -552.410235798137 -552.410235798 1 5.475654148763e+02 -2.532727130176e+03 8.112565584835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710789153 LenY= 6710744612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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. 6003 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=524016834. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.10D-14 1.59D-09 XBig12= 4.17D+01 2.83D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.10D-14 1.59D-09 XBig12= 3.31D+00 4.22D-01. 60 vectors produced by pass 2 Test12= 1.10D-14 1.59D-09 XBig12= 5.26D-02 2.58D-02. 60 vectors produced by pass 3 Test12= 1.10D-14 1.59D-09 XBig12= 3.66D-04 3.35D-03. 60 vectors produced by pass 4 Test12= 1.10D-14 1.59D-09 XBig12= 2.31D-06 2.65D-04. 60 vectors produced by pass 5 Test12= 1.10D-14 1.59D-09 XBig12= 1.09D-08 1.58D-05. 44 vectors produced by pass 6 Test12= 1.10D-14 1.59D-09 XBig12= 4.70D-11 7.69D-07. 10 vectors produced by pass 7 Test12= 1.10D-14 1.59D-09 XBig12= 1.97D-13 4.46D-08. 3 vectors produced by pass 8 Test12= 1.10D-14 1.59D-09 XBig12= 8.57D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 417 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.022 -8.592 69.164 2.313 4.340 81.775 106.903 -9.771 75.311 4.150 3.713 88.761 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT1268.400S 2024-02-21T19:06:36.000 -19.34077 -19.32990 -19.24287 -14.49008 -10.45041 -10.40067 -10.34172 -10.32811 -10.32401 -10.29517 -10.29376 -1.24562 -1.20204 -1.12200 -1.04797 -0.90030 -0.85449 -0.82051 -0.79766 -0.71009 -0.70023 -0.63840 -0.62647 -0.59870 -0.57840 -0.56923 -0.54422 -0.53066 -0.52125 -0.49540 -0.49008 -0.48738 -0.48543 -0.47692 -0.46468 -0.46001 -0.40253 -0.36295 -0.35744 -0.32393 -0.29492 0.09773 0.12656 0.15651 0.17953 0.20690 0.21599 0.22945 0.23496 0.24649 0.25287 0.25902 0.26364 0.26932 0.27466 0.30100 0.31590 0.32904 0.35222 0.40441 0.43926 0.47100 0.50956 0.52649 0.56978 0.57302 0.59739 0.61526 0.62495 0.64092 0.65107 0.66518 0.66786 0.68239 0.69950 0.70797 0.72346 0.74446 0.76887 0.77634 0.78956 0.80551 0.80737 0.87750 0.87948 0.89935 0.89989 0.91954 0.93439 0.94869 0.96350 0.96559 0.97098 0.99645 1.00080 1.03387 1.03783 1.05087 1.05913 1.08348 1.10804 1.12758 1.13541 1.18201 1.19304 1.24965 1.25242 1.30701 1.33678 1.38155 1.39239 1.41876 1.42575 1.45586 1.47465 1.49419 1.51098 1.52977 1.53864 1.59135 1.62191 1.65283 1.69308 1.69998 1.77873 1.80726 1.83767 1.86478 1.87106 1.91236 1.92614 1.93743 1.94864 1.96043 1.98208 2.01855 2.03623 2.04236 2.05659 2.07364 2.10350 2.12082 2.12418 2.12685 2.13332 2.14324 2.16496 2.17763 2.18775 2.20977 2.23926 2.25253 2.33412 2.34923 2.35181 2.40776 2.42814 2.44441 2.45945 2.48537 2.52850 2.53461 2.54451 2.55640 2.60724 2.62538 2.64844 2.67671 2.68064 2.69784 2.72245 2.76368 2.77344 2.78393 2.80087 2.83214 2.85919 2.87024 2.88626 2.94580 2.95513 2.99129 3.04415 3.05256 3.10592 3.13801 3.18565 3.26039 3.27266 3.30540 3.33004 3.37896 3.41378 3.49061 3.51866 3.54046 3.59086 3.59248 3.87635 4.11158 4.14575 4.24842 4.34004 4.38454 4.49546 4.57970 4.60914 4.67426 4.78117 4.91170 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 C C C C O H H H O C O N C H H H C H H H 0.542454 -0.183747 -0.199272 0.093737 -0.427917 0.151652 0.154183 0.165447 -0.559597 0.812877 -0.522568 -0.500237 -0.227306 0.146245 0.174803 0.145585 -0.232912 0.143618 0.145194 0.177759 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 9 10 11 12 13 17 C C C C O O C O N C C 0.542454 -0.029564 -0.047620 0.259184 -0.427917 -0.559597 0.812877 -0.522568 -0.500237 0.239327 0.233660 -0.00000 -7.50459022e-01 8.63033851e-01 1.03402259e-01 1.28021996e+02 -8.59190949e+00 6.91637331e+01 2.31295515e+00 4.34040037e+00 8.17751318e+01 -11.3708 0.0002 0.0007 0.0009 10.5926 23.8068 41.7048 55.3908 65.1286 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.051592 0.100000e+01 0.000000 0.000000 0.758920e+08 7.880196 18.144822 0.825178e+06 5.916548 13.623354 Title Card Required ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9075 2.1936 0.2628 2.9188 -43.7396 -66.9766 -60.0835 -2.9578 0.3082 1.5258 13.1936 -10.0433 -3.1503 -2.9578 0.3082 1.5258 -9.0892 6.8954 0.6810 -11.8560 -7.1595 -5.2018 5.5229 0.4135 -4.1020 3.6383 -1847.6748 -321.3109 -192.7268 -25.4301 -12.6334 -5.8948 -1.4433 -8.2557 6.2618 -407.4554 -349.1152 -87.7679 8.1653 -4.3070 -3.5115 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