Gaussian 16 GINC-BATMAN-NODE2 BREMOND E59 ES64L-G16RevC.01 29-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 17 17 36 36 175 (5D, 7F) def2SVP 45 45 C1[X(C7H7NO2)] C1[X(C7H7NO2)] RM06L def2SVP/W06 FOpt #P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) SCRF(smd, solvent=TetraHydroFuran) OPT FREQ INT(ultrafine) SCF(tight) 130.0804 0 1 AuxInfo=1/0/N:14,4,6,2,5,1,11,3,12,13/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17C3C3N2C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s2;s3;s4s5;s2;s4;s5;s6;s1;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; g16 /home/bremond/src/gaussian/g16-C.01/g16/l1.exe "/tmp/65365.batman-master/Gau-84228.inp" -scrdir="/tmp/65365.batman-master/" nproc=16 mem=60000mb chk=E59.chk #P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) SCRF(smd, solvent=TetraHy 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=20,74=-53,75=-5,82=40,124=31/1,2,3 4//1 5/5=2,32=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=20,74=-53,75=-5,82=40,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=20/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 E59 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 14 12 12 12 1 1 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 1 1 1 1 0 0 0 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 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 4 4 5 5 6 11 11 13 14 14 14 2 3 11 4 7 5 6 8 6 9 10 12 13 14 15 16 17 1.4051 1.4051 1.54 1.3939 1.0856 1.3939 1.3958 1.0863 1.3958 1.0863 1.086 1.2158 1.354 1.4356 1.0928 1.0928 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 2 2 6 3 3 6 4 4 5 1 1 12 11 13 13 13 15 15 16 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 11 11 11 13 14 14 14 14 14 14 3 11 11 4 7 7 5 6 8 8 6 9 9 5 10 10 12 13 13 14 15 16 17 16 17 17 118.1119 120.9441 120.9441 120.9574 119.3831 119.6595 120.9574 120.2599 119.6574 120.0828 120.2599 119.6574 120.0828 119.4536 120.2732 120.2732 124.561 112.5197 122.9193 115.1297 110.6456 110.6456 105.6577 108.7126 110.585 110.585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 11 11 2 11 2 2 3 3 1 1 7 7 1 1 2 2 8 8 3 3 9 9 1 12 11 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 11 11 13 13 13 2 2 2 2 3 3 11 11 11 11 4 4 4 4 5 5 6 6 6 6 6 6 6 6 13 13 14 14 14 4 7 4 7 5 5 12 13 12 13 6 8 6 8 6 9 5 10 5 10 4 10 4 10 14 14 15 16 17 0.0 180.0 180.0 0.0 0.0 180.0 90.0 -90.0 -90.0 90.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 -60.2764 60.2764 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 185 A 175 A 299 185 483.8263246802 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3321 NPrTT= 12241 LenC2= 3205 LenP2D= 8970. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 175 RedAO= T EigKep= 7.16D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Berny optimization. local minimum Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00261 0.00327 0.01950 0.02068 0.02090 0.02118 0.02148 0.02296 0.02364 0.02588 0.03683 0.07119 0.10160 0.10434 0.14875 0.15738 0.15952 0.16005 0.16079 0.16183 0.16488 0.20892 0.22141 0.23880 0.24841 0.25677 0.26023 0.28993 0.34163 0.34340 0.34471 0.34850 0.34879 0.35241 0.35321 0.35487 0.37747 0.42040 0.42907 0.44701 0.45547 0.46885 0.51422 0.54769 0.97142 -1.75836722e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64328 2.52812 2.82679 2.62924 2.06175 2.51382 2.63057 2.06418 2.64007 2.07169 2.06323 2.29033 2.51992 2.68964 2.07557 2.07557 2.06730 2.14984 2.05801 2.07534 2.06833 2.08783 2.12702 2.05563 2.06975 2.10462 2.10882 2.15556 2.03334 2.09428 2.06726 2.11627 2.09966 2.15212 1.97029 2.16078 2.01462 1.93901 1.93901 1.85836 1.89471 1.91634 1.91634 0.00001 3.14158 -3.14149 0.00008 -0.00013 3.14137 0.00046 -3.14108 -3.14105 0.00060 0.00006 -3.14158 -3.14151 0.00004 0.00017 -3.14149 -0.00003 3.14151 -3.14157 -0.00003 -0.00009 3.14155 3.14156 0.00003 -3.14156 0.00009 -1.05572 1.05551 3.14148 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00005 -0.00001 0.00006 0.00005 0.00003 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 -0.00005 -0.00001 0.00015 0.00018 -0.00021 -0.00028 -0.00023 -0.00030 -0.00006 0.00001 -0.00010 -0.00002 -0.00021 -0.00014 0.00001 0.00008 -0.00006 0.00001 0.00013 0.00006 0.00005 -0.00002 -0.00007 -0.00014 0.00005 0.00007 0.00006 -0.00002 0.00004 -0.00000 0.00003 -0.00000 -0.00007 -0.00006 0.00000 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00016 0.00002 0.00001 0.00001 -0.00003 0.00006 -0.00002 0.00004 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00008 0.00005 -0.00013 -0.00007 0.00002 0.00005 0.00006 -0.00004 -0.00005 -0.00005 -0.00006 -0.00004 -0.00009 -0.00007 0.00004 0.00007 -0.00003 0.00001 -0.00006 -0.00002 0.00004 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00008 -0.00001 -0.00000 0.00001 -0.00005 0.00005 -0.00000 0.00005 0.00000 -0.00006 -0.00005 -0.00000 0.00006 0.00001 -0.00000 -0.00001 0.00003 -0.00014 0.00002 0.00002 0.00001 -0.00001 0.00008 -0.00007 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00003 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00007 -0.00002 0.00005 0.00007 0.00006 -0.00004 -0.00007 -0.00006 -0.00008 -0.00003 -0.00013 -0.00008 0.00020 0.00025 -0.00024 -0.00027 -0.00029 -0.00032 -0.00002 0.00004 -0.00008 -0.00002 -0.00021 -0.00013 0.00002 0.00007 -0.00005 0.00001 0.00010 0.00005 0.00002 -0.00004 -0.00004 -0.00007 0.00004 0.00007 0.00006 2.64323 2.52817 2.82679 2.62930 2.06175 2.51376 2.63052 2.06418 2.64013 2.07170 2.06323 2.29031 2.51996 2.68950 2.07559 2.07559 2.06731 2.14983 2.05809 2.07527 2.06835 2.08782 2.12702 2.05563 2.06974 2.10460 2.10885 2.15558 2.03337 2.09423 2.06724 2.11628 2.09966 2.15215 1.97033 2.16071 2.01460 1.93906 1.93908 1.85842 1.89467 1.91627 1.91627 -0.00007 3.14155 3.14157 0.00000 0.00007 -3.14157 0.00022 -3.14135 -3.14133 0.00028 0.00004 -3.14154 -3.14159 0.00002 -0.00004 3.14157 -0.00001 3.14159 3.14157 -0.00002 0.00001 -3.14159 3.14159 -0.00001 3.14159 0.00002 -1.05568 1.05557 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.000690 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.228483e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 4 4 5 5 6 11 11 13 14 14 14 2 3 11 4 7 5 6 8 6 9 10 12 13 14 15 16 17 1.3988 1.3378 1.4959 1.3913 1.091 1.3303 1.392 1.0923 1.3971 1.0963 1.0918 1.212 1.3335 1.4233 1.0983 1.0983 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 6 3 3 6 4 4 5 1 1 12 11 13 13 13 15 15 16 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 11 11 11 13 14 14 14 14 14 14 3 11 11 4 7 7 5 6 8 8 6 9 9 5 10 10 12 13 13 14 15 16 17 16 17 17 123.1766 117.9153 118.9081 118.5068 119.6238 121.8693 117.7792 118.5877 120.5861 120.8263 123.5047 116.5018 119.9935 118.4451 121.2533 120.3016 123.3074 112.8892 123.8034 115.429 111.0973 111.0972 106.476 108.5589 109.7981 109.798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 11 11 2 11 2 2 3 3 1 1 7 7 1 1 2 2 8 8 3 3 9 9 1 12 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 11 11 13 13 2 2 2 2 3 3 11 11 11 11 4 4 4 4 5 5 6 6 6 6 6 6 6 6 13 13 14 14 4 7 4 7 5 5 12 13 12 13 6 8 6 8 6 9 5 10 5 10 4 10 4 10 14 14 15 16 0.0008 179.9995 180.0061 0.0048 -0.0073 -180.0127 0.0262 -179.9705 -179.9687 0.0346 0.0036 -179.9992 -179.995 0.0022 0.0097 180.006 -0.0015 179.9953 180.0012 -0.0019 -0.0053 -180.0023 179.9984 0.0015 180.0018 0.0051 -60.4886 60.476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0005256552 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:14,4,6,2,5,1,11,3,12,13/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17C3C3N2C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s2;s3;s4s5;s2;s4;s5;s6;s1;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.405109 0.000000 1.405109 2.410239 0.000000 2.435585 1.393852 2.784535 0.000000 2.435585 2.784535 1.393852 2.410886 0.000000 2.820008 2.419053 2.419053 1.395784 1.395784 0.000000 2.156295 1.085571 3.396243 2.149142 3.870090 3.399718 0.000000 3.415024 2.149706 3.870798 1.086281 3.397739 2.155975 2.468546 0.000000 3.415024 3.870798 2.149706 3.397739 1.086281 2.155975 4.956361 4.299093 0.000000 3.906009 3.403966 3.403966 2.157761 2.157761 1.086000 4.296569 2.487762 2.487762 0.000000 1.540000 2.563446 2.563446 3.849944 3.849944 4.360008 2.755235 4.712454 4.712454 5.446009 0.000000 2.444147 3.342171 3.342171 4.619906 4.619906 5.147981 3.383622 5.428608 5.428608 6.216834 1.215753 0.000000 2.408744 3.278880 3.278880 4.521890 4.521890 5.036356 3.348693 5.328216 5.328216 6.094306 1.353973 2.258420 0.000000 3.732469 4.577413 4.577413 5.886184 5.886184 6.448476 4.458021 6.643092 6.643092 7.514887 2.354847 2.639170 1.435650 0.000000 4.085144 4.707328 5.141957 6.081953 6.424336 6.829418 4.355047 6.725716 7.271231 7.900491 2.654392 2.631331 2.088425 1.092764 0.000000 4.085144 5.141957 4.707328 6.424336 6.081953 6.829418 5.157294 7.271231 6.725716 7.900491 2.654392 2.631331 2.088425 1.092764 1.776084 0.000000 4.430827 5.197033 5.197033 6.433466 6.433466 6.976490 5.066156 7.151040 7.151040 8.006028 3.238582 3.700655 2.023191 1.089807 1.794226 1.794226 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:14,4,6,2,5,1,11,3,12,13/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17C3C3N2C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s2;s3;s4s5;s2;s4;s5;s6;s1;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 3.5156715 0.7518580 0.7170504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:14,4,6,2,5,1,11,3,12,13/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17C3C3N2C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s2;s3;s4s5;s2;s4;s5;s6;s1;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.398766 0.000000 1.337821 2.407144 0.000000 2.397920 1.391336 2.796779 0.000000 2.284340 2.723249 1.330257 2.396291 0.000000 2.725019 2.393138 2.402734 1.392038 1.397066 0.000000 2.157684 1.091031 3.377424 2.174653 3.812890 3.398962 0.000000 3.397585 2.162314 3.889097 1.092318 3.397526 2.165479 2.523227 0.000000 3.264068 3.819307 2.067112 3.395058 1.096294 2.164474 4.908445 4.313908 0.000000 3.815897 3.395748 3.377079 2.169537 2.164041 1.091814 4.325222 2.518245 2.495992 0.000000 1.495874 2.480593 2.441761 3.756211 3.656455 4.220814 2.664674 4.640731 4.508512 5.311770 0.000000 2.386983 2.825092 3.557463 4.214227 4.666932 4.983109 2.506780 4.898711 5.601931 6.063282 1.211990 0.000000 2.359560 3.633091 2.661862 4.757479 3.992117 4.904853 3.975030 5.740355 4.586398 5.957512 1.333486 2.246197 0.000000 3.671130 4.809076 4.084919 6.043157 5.415128 6.302415 4.917273 6.964917 5.978713 7.365642 2.331071 2.633670 1.423298 0.000000 4.036651 5.028594 4.602732 6.310851 5.908239 6.691692 4.995310 7.165968 6.534514 7.762769 2.646246 2.638787 2.087474 1.098345 0.000000 4.036575 5.028709 4.602428 6.310897 5.907917 6.691542 4.995597 7.166105 6.534059 7.762587 2.646155 2.638679 2.087473 1.098346 1.783436 0.000000 4.384909 5.643334 4.504515 6.782578 5.803808 6.854252 5.877572 7.764686 6.189587 7.874264 3.224265 3.701141 2.026261 1.093967 1.793620 1.793620 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:14,4,6,2,5,1,11,3,12,13/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17C3C3N2C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s2;s3;s4s5;s2;s4;s5;s6;s1;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 3.6135500 0.8656189 0.7014413 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= 185 185 185 185 185 MxSgAt= 17 MxSgA2= 17. def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 493.7157839490 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005263111 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 493.4116969547 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005263529 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 492.1660614637 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005255186 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 492.6914930340 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005256932 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 496.5752708524 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005265041 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 495.7399363618 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005274305 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 494.8688751391 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005226356 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 495.8997238714 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005262371 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 496.2862362369 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005250322 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 495.0415992119 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005230141 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 495.5718940309 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005223118 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 494.3008266550 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005208954 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 494.2834560758 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005214326 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 494.3082613713 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005211166 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 494.3171911442 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005210647 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 494.3357899966 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005210836 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 494.3438060227 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005209974 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 494.3290144947 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005209977 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 185 A 175 A 175 299 185 36 36 494.3261418170 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005209992 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3321 NPrTT= 12241 LenC2= 3222 LenP2D= 9055. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 175 RedAO= T EigKep= 6.55D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 184 184 184 184 184 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -475.570843180865 -475.581323042167 -0.010479861302 -475.707656709899 -0.126333667731 -475.732590538107 -0.024933828208 -475.742981324950 -0.010390786843 -475.743928985816 -0.000947660866 -475.743988611516 -0.000059625701 -475.743998951981 -0.000010340465 -475.743999598374 -0.000000646393 -475.743999667877 -0.000000069503 -475.743999685997 -0.000000018120 -475.743999686568 -0.000000000570 -475.743999686705 -0.000000000138 -475.743999686710 -0.000000000004 -475.743999687 14 4.711368466111e+02 -2.076359295504e+03 6.456550844770e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864245955 LenY= 7864211289 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. -5.36271632e-01 9.50676232e-01 -8.70812137e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 7 6 6 6 1 1 1 1 6 8 8 6 1 1 1 0.032955477 -0.004787353 0.045312975 0.003491265 0.000576805 -0.009142828 -0.019492086 -0.000576922 0.002034075 0.008606104 0.000573681 -0.002840943 -0.032568570 0.000912596 -0.057817318 0.000505613 -0.000040074 -0.004364806 -0.005547211 -0.000201316 -0.002570689 -0.003652947 -0.000073693 0.001625950 0.007886673 0.000072108 -0.004501512 0.000148404 -0.000203696 0.004635917 0.009855014 0.001387316 -0.001647628 -0.001372981 -0.012573134 0.015056614 -0.000671276 0.014946109 0.010752414 -0.000133988 0.000634330 0.007982659 -0.002798968 0.000687889 -0.001528567 0.002796865 0.000704008 -0.001370396 -0.000007389 -0.002038655 -0.001615918 0.057817318 0.013449982 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) Closed 1 1 1 -475.767403724738 -475.767408008989 -0.000004284250 -475.767408005927 0.000000003062 -475.767408023678 -0.000000017751 -475.767408035062 -0.000000011384 -475.767408035278 -0.000000000216 -475.767408035324 -0.000000000046 -475.767408035327 -0.000000000003 -475.767408035 8 4.715742022967e+02 -2.097809826962e+03 6.561450976103e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864245955 LenY= 7864211289 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 /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) PT5440.800S 2021-04-29T21:06:11.000+02:00 -8.29200213e-01 -4.61117346e-02 -3.23243001e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -475.767408 3.998E-9 1.835E-5 -5.0480277,-3.5077798,8.5558075,-0.1326645,-3.6953877,3.8155796 C01 [X(C7H7N1O2)] 0.0185414 0.1180904 0.8218335 -0.000040806 0.000023629 0.000007319 0.000012252 -0.000008099 -0.000027233 0.000020871 0.000005639 0.000018973 0.000014863 -0.000002634 0.000028803 -0.000005109 -0.000016573 -0.000033207 -0.000031806 0.000023308 0.000006604 -0.000002293 -0.000000380 -0.000007175 -0.000011061 0.000003039 -0.000009464 -0.000005920 0.000003935 0.000011757 -0.000010470 0.000004299 0.000000075 -0.000014191 -0.000006083 0.000006358 0.000023189 -0.000009606 -0.000003443 0.000008007 -0.000006978 -0.000051039 0.000013243 0.000004796 0.000064456 0.000007860 -0.000008540 -0.000004263 0.000011002 -0.000003645 -0.000005059 0.000010369 -0.000006108 -0.000003462 130.0804 AuxInfo=1/0/N:14,4,6,2,5,1,11,3,12,13/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17C3C3N2C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s2;s3;s4s5;s2;s4;s5;s6;s1;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BATMAN-NODE2 BREMOND E59 ES64L-G16RevC.01 45 C1[X(C7H7NO2)] RM06L def2SVP/W06 Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2SVP/W06 Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:14,4,6,2,5,1,11,3,12,13/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17C3C3N2C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s2;s3;s4s5;s2;s4;s5;s6;s1;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; E59 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 12 12 14 12 12 12 1 1 1 1 12 16 16 12 1 1 1 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 1 1 1 1 0 0 0 0 1 1 1 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l101.exe) Structure from the checkpoint file: "E59.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 4 4 5 5 6 11 11 13 14 14 14 2 3 11 4 7 5 6 8 6 9 10 12 13 14 15 16 17 1.3988 1.3378 1.4959 1.3913 1.091 1.3303 1.392 1.0923 1.3971 1.0963 1.0918 1.212 1.3335 1.4233 1.0983 1.0983 1.094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 6 3 3 6 4 4 5 1 1 12 11 13 13 13 15 15 16 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 11 11 11 13 14 14 14 14 14 14 3 11 11 4 7 7 5 6 8 8 6 9 9 5 10 10 12 13 13 14 15 16 17 16 17 17 123.1766 117.9153 118.9081 118.5068 119.6238 121.8693 117.7792 118.5877 120.5861 120.8263 123.5047 116.5018 119.9935 118.4451 121.2533 120.3016 123.3074 112.8892 123.8034 115.429 111.0973 111.0972 106.476 108.5589 109.7981 109.798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 11 11 2 11 2 2 3 3 1 1 7 7 1 1 2 2 8 8 3 3 9 9 1 12 11 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 11 11 13 13 13 2 2 2 2 3 3 11 11 11 11 4 4 4 4 5 5 6 6 6 6 6 6 6 6 13 13 14 14 14 4 7 4 7 5 5 12 13 12 13 6 8 6 8 6 9 5 10 5 10 4 10 4 10 14 14 15 16 17 0.0008 179.9995 -179.9939 0.0048 -0.0073 179.9873 0.0262 -179.9705 -179.9687 0.0346 0.0036 -179.9992 -179.995 0.0022 0.0097 -179.994 -0.0015 179.9953 -179.9988 -0.0019 -0.0053 179.9977 179.9984 0.0015 -179.9982 0.0051 -60.4886 60.476 179.9936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00253 0.00319 0.01493 0.01791 0.02203 0.02324 0.02645 0.02661 0.02902 0.03078 0.03757 0.06659 0.07697 0.07976 0.10216 0.10820 0.11724 0.12482 0.13054 0.18268 0.18556 0.18853 0.20229 0.21241 0.22266 0.23860 0.24898 0.26553 0.31082 0.34147 0.34584 0.34768 0.35496 0.35858 0.36040 0.36210 0.36918 0.38622 0.44096 0.45417 0.48274 0.49896 0.52793 0.56815 0.89138 Angle between quadratic step and forces= 69.84 degrees. 1 2 0.00025991 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64328 2.52812 2.82679 2.62924 2.06175 2.51382 2.63057 2.06418 2.64007 2.07169 2.06323 2.29033 2.51992 2.68964 2.07557 2.07557 2.06730 2.14984 2.05801 2.07534 2.06833 2.08783 2.12702 2.05563 2.06975 2.10462 2.10882 2.15556 2.03334 2.09428 2.06726 2.11627 2.09966 2.15212 1.97029 2.16078 2.01462 1.93901 1.93901 1.85836 1.89471 1.91634 1.91634 0.00001 3.14158 -3.14149 0.00008 -0.00013 3.14137 0.00046 -3.14108 -3.14105 0.00060 0.00006 -3.14158 -3.14151 0.00004 0.00017 -3.14149 -0.00003 3.14151 -3.14157 -0.00003 -0.00009 3.14155 3.14156 0.00003 -3.14156 0.00009 -1.05572 1.05551 3.14148 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00000 -0.00002 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00007 -0.00001 0.00007 0.00000 -0.00007 -0.00007 -0.00000 0.00007 0.00001 -0.00000 -0.00002 0.00005 -0.00018 0.00002 0.00002 0.00002 -0.00001 0.00008 -0.00008 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00002 0.00004 -0.00007 -0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00006 0.00000 0.00007 0.00007 0.00009 -0.00005 -0.00008 -0.00009 -0.00002 0.00001 -0.00011 -0.00008 0.00013 0.00022 -0.00044 -0.00050 -0.00053 -0.00059 -0.00006 -0.00001 -0.00009 -0.00004 -0.00017 -0.00010 0.00003 0.00008 -0.00002 0.00003 0.00009 0.00004 0.00003 -0.00003 -0.00003 -0.00009 0.00013 0.00016 0.00014 -0.00007 0.00007 -0.00001 0.00007 0.00000 -0.00007 -0.00007 -0.00000 0.00007 0.00001 -0.00000 -0.00002 0.00005 -0.00018 0.00002 0.00002 0.00002 -0.00001 0.00008 -0.00008 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00002 0.00004 -0.00007 -0.00002 0.00003 -0.00001 0.00003 0.00003 -0.00006 0.00000 0.00007 0.00007 0.00009 -0.00005 -0.00008 -0.00009 -0.00002 0.00001 -0.00011 -0.00008 0.00013 0.00022 -0.00044 -0.00050 -0.00053 -0.00059 -0.00006 -0.00001 -0.00009 -0.00004 -0.00017 -0.00010 0.00003 0.00008 -0.00002 0.00003 0.00009 0.00004 0.00003 -0.00003 -0.00003 -0.00009 0.00013 0.00016 0.00014 2.64321 2.52818 2.82678 2.62932 2.06175 2.51376 2.63050 2.06418 2.64014 2.07171 2.06323 2.29031 2.51997 2.68947 2.07559 2.07559 2.06732 2.14983 2.05809 2.07526 2.06835 2.08783 2.12700 2.05562 2.06974 2.10457 2.10888 2.15559 2.03339 2.09421 2.06724 2.11630 2.09965 2.15215 1.97031 2.16072 2.01462 1.93908 1.93908 1.85845 1.89466 1.91625 1.91625 -0.00000 3.14159 3.14159 -0.00000 0.00000 3.14159 0.00001 -3.14158 -3.14158 0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 -0.00000 3.14159 0.00000 -1.05559 1.05566 -3.14156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001147 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.546201e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 2 2 3 4 4 5 5 6 11 11 13 14 14 14 2 3 11 4 7 5 6 8 6 9 10 12 13 14 15 16 17 1.3988 1.3378 1.4959 1.3913 1.091 1.3303 1.392 1.0923 1.3971 1.0963 1.0918 1.212 1.3335 1.4233 1.0983 1.0983 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 6 3 3 6 4 4 5 1 1 12 11 13 13 13 15 15 16 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 11 11 11 13 14 14 14 14 14 14 3 11 11 4 7 7 5 6 8 8 6 9 9 5 10 10 12 13 13 14 15 16 17 16 17 17 123.1766 117.9153 118.9081 118.5068 119.6238 121.8693 117.7792 118.5877 120.5861 120.8263 123.5047 116.5018 119.9935 118.4451 121.2533 120.3016 123.3074 112.8892 123.8034 115.429 111.0973 111.0972 106.476 108.5589 109.7981 109.798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 11 11 2 11 2 2 3 3 1 1 7 7 1 1 2 2 8 8 3 3 9 9 1 12 11 11 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 11 11 13 13 2 2 2 2 3 3 11 11 11 11 4 4 4 4 5 5 6 6 6 6 6 6 6 6 13 13 14 14 4 7 4 7 5 5 12 13 12 13 6 8 6 8 6 9 5 10 5 10 4 10 4 10 14 14 15 16 0.0008 179.9995 180.0061 0.0048 -0.0073 179.9873 0.0262 -179.9705 -179.9687 0.0346 0.0036 -179.9992 -179.995 0.0022 0.0097 -179.994 -0.0015 179.9953 -179.9988 -0.0019 -0.0053 179.9977 179.9984 0.0015 180.0018 0.0051 -60.4886 60.476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 185 A 175 A 175 299 185 36 36 494.3261418170 17 17 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0005209992 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.398766 0.000000 1.337821 2.407144 0.000000 2.397920 1.391336 2.796779 0.000000 2.284340 2.723249 1.330257 2.396291 0.000000 2.725019 2.393138 2.402734 1.392038 1.397066 0.000000 2.157684 1.091031 3.377424 2.174653 3.812890 3.398962 0.000000 3.397585 2.162314 3.889097 1.092318 3.397526 2.165479 2.523227 0.000000 3.264068 3.819307 2.067112 3.395058 1.096294 2.164474 4.908445 4.313908 0.000000 3.815897 3.395748 3.377079 2.169537 2.164041 1.091814 4.325222 2.518245 2.495992 0.000000 1.495874 2.480593 2.441761 3.756211 3.656455 4.220814 2.664674 4.640731 4.508512 5.311770 0.000000 2.386983 2.825092 3.557463 4.214227 4.666932 4.983109 2.506780 4.898711 5.601931 6.063282 1.211990 0.000000 2.359560 3.633091 2.661862 4.757479 3.992117 4.904853 3.975030 5.740355 4.586398 5.957512 1.333486 2.246197 0.000000 3.671130 4.809076 4.084919 6.043157 5.415128 6.302415 4.917273 6.964917 5.978713 7.365642 2.331071 2.633670 1.423298 0.000000 4.036651 5.028594 4.602732 6.310851 5.908239 6.691692 4.995310 7.165968 6.534514 7.762769 2.646246 2.638787 2.087474 1.098345 0.000000 4.036575 5.028709 4.602428 6.310897 5.907917 6.691542 4.995597 7.166105 6.534059 7.762587 2.646155 2.638679 2.087473 1.098346 1.783436 0.000000 4.384909 5.643334 4.504515 6.782578 5.803808 6.854252 5.877572 7.764686 6.189587 7.874264 3.224265 3.701141 2.026261 1.093967 1.793620 1.793620 0.000000 C7H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:14,4,6,2,5,1,11,3,12,13/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.1/rA:17C3C3N2C3C3C3HHHHC3O1OCHHH/rB:s1;s1;s2;s3;s4s5;s2;s4;s5;s6;s1;s11;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;; 3.6135500 0.8656189 0.7014413 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3321 NPrTT= 12241 LenC2= 3222 LenP2D= 9055. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 175 RedAO= T EigKep= 6.55D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 184 184 184 184 184 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -475.767408035328 -475.767408035 1 4.715742031736e+02 -2.097809823678e+03 6.561450934495e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 7864320000 LenX= 7864245955 LenY= 7864211289 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. Density fitting will be used, IDenFit= 2 NucTyp= 0. 5116 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7864320000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 54 NMatS0= 54 NMatT0= 0 NMatD0= 54 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 910000000 NMat= 54 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=0 IntGTp=1. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.27D-15 1.85D-09 XBig12= 1.87D+02 1.02D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.27D-15 1.85D-09 XBig12= 5.90D+01 1.56D+00. 51 vectors produced by pass 2 Test12= 9.27D-15 1.85D-09 XBig12= 6.27D-01 1.38D-01. 51 vectors produced by pass 3 Test12= 9.27D-15 1.85D-09 XBig12= 3.02D-03 5.16D-03. 51 vectors produced by pass 4 Test12= 9.27D-15 1.85D-09 XBig12= 5.10D-06 3.42D-04. 42 vectors produced by pass 5 Test12= 9.27D-15 1.85D-09 XBig12= 5.74D-09 8.72D-06. 8 vectors produced by pass 6 Test12= 9.27D-15 1.85D-09 XBig12= 3.42D-12 1.62D-07. 2 vectors produced by pass 7 Test12= 9.27D-15 1.85D-09 XBig12= 1.75D-15 4.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 307 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.179 3.182 116.344 0.000 -0.007 52.911 197.683 7.303 184.331 0.002 -0.006 68.752 (Enter /home/bremond/src/gaussian/g16-C.01/g16/l716.exe) PT1113.600S 2021-04-29T21:07:22.000+02:00 -8.29203457e-01 -4.61107610e-02 -3.23145786e-04 1.50179276e+02 3.18189134e+00 1.16343537e+02 6.84928574e-06 -6.95431390e-03 5.29113664e+01 -14.2759 -10.5068 -0.0005 -0.0005 0.0005 10.3545 48.2337 107.9266 151.2941 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.1757 107.8698 151.2519 162.4624 206.1601 329.7935 364.6498 410.3552 454.4495 500.1223 626.3879 716.6247 721.3384 761.1621 850.0776 862.0360 926.9290 990.3661 1016.2466 1020.1081 1028.8015 1068.5411 1105.4479 1145.9602 1160.8570 1162.1801 1209.0833 1304.2511 1340.1839 1384.2373 1433.5003 1442.3579 1454.1477 1471.1507 1510.7958 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