Gaussian 16 GINC-BORG015 MSIDRO Title ES64L-G16RevB.01 30-Jul-2025 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 19 19 33 33 185 (6D, 7F) 6-31G(d,p) 51 51 C1[X(C8H10O)] C1[X(C8H10O)] RB3LYP 6-31G(d,p) FOpt #p opt freq=NoRaman B3LYP/6-31g(d,p) SCF=XQC SCRFDef=AsymmetricIEFPCMSCRF=(SMD,Solvent=DiChloroMethane) EmpiricalDispersion=GD3 112.085 0 1 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,19/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:19nHCC3C3C3C3C3C3CHHHHHHHHHO/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;;s2s18;/rC:-1.6066,2.0575,1.0785;-1.7666,1.0954,1.5803;-3.242,.7563,1.4963;-4.1785,1.7675,1.7791;-5.55,1.5095,1.7405;-6.0083,.2347,1.4207;-5.0959,-.7803,1.1434;-3.7222,-.5235,1.1848;-.8028,.0896,.9606;-3.8359,2.7687,2.0357;-6.2585,2.3036,1.9617;-7.0755,.0317,1.3896;-5.4535,-1.7769,.8961;-3.0418,-1.3432,.9702;.2251,.4641,1.024;-1.0354,-.1,-.0921;-.8143,-.8616,1.5047;-1.7919,.6072,3.3972;-1.3925,1.2608,2.9492; /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/g16 /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l1.exe "/tmp/jobs/msidro/68117/Gau-1743991.inp" -scrdir="/tmp/jobs/msidro/68117/" nprocshared=16 mem=60GB #p opt freq=NoRaman B3LYP/6-31g(d,p) SCF=XQC SCRFDef=AsymmetricIEFPCM 1/18=20,19=15,26=3,38=1,158=3/1,3 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=9,74=-5,124=31,158=3/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3,158=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=9,74=-5,124=31,158=3/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=9/2,8 7//1,2,3,16 1/18=20,19=15,26=3,158=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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 16 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 18 2 3 9 19 4 8 5 10 6 11 7 12 8 13 14 15 16 17 19 1.0968 1.5162 1.5246 1.4287 1.4069 1.402 1.3961 1.0888 1.3919 1.087 1.3928 1.0867 1.398 1.0873 1.0867 1.0958 1.0946 1.0959 0.8873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 9 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 2 2 2 15 15 16 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 19 3 9 19 9 19 19 4 8 8 5 10 10 6 11 11 7 12 12 8 13 13 7 14 14 15 16 17 16 17 17 18 108.2233 107.4892 107.3744 116.4294 109.496 107.4766 118.4159 123.3488 118.214 121.0308 119.9202 119.0487 119.9397 119.9795 120.0807 119.8345 120.0681 120.0973 120.2611 119.8537 119.885 120.7168 121.1959 118.0873 110.1206 111.7679 111.3568 108.3094 106.1228 108.9597 106.2991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 1 1 9 9 19 19 1 1 1 3 3 3 19 19 19 1 3 9 2 2 8 8 2 2 4 4 3 3 10 10 4 4 11 11 5 5 12 12 6 6 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 19 19 19 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 8 4 8 4 8 15 16 17 15 16 17 15 16 17 18 18 18 5 10 5 10 7 14 7 14 6 11 6 11 7 12 7 12 8 13 8 13 3 14 3 14 -45.0444 136.668 -166.1734 15.539 71.7035 -106.5841 55.0156 -65.4186 172.4548 176.5332 56.099 -66.0276 -60.2899 179.2759 57.1493 159.657 42.3745 -84.9614 -178.896 0.9127 -0.5193 179.2895 178.9607 -0.9741 0.6699 -179.265 0.1105 -179.9835 -179.6999 0.2061 0.159 -179.9615 -179.7469 0.1326 -0.0079 179.8431 -179.8874 -0.0364 -0.4164 179.5204 179.7327 -0.3305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 185 A 322 185 424.4704552891 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 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 NBasis= 185 RedAO= T EigKep= 4.67D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Berny optimization. local minimum Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00381 0.00594 0.01592 0.01939 0.02099 0.02139 0.02150 0.02157 0.02184 0.02192 0.02266 0.04962 0.05522 0.05805 0.06193 0.08099 0.15479 0.15868 0.15969 0.15998 0.16000 0.16072 0.16154 0.16410 0.17485 0.21074 0.21503 0.21931 0.22027 0.24109 0.27685 0.30050 0.32656 0.34072 0.34125 0.34245 0.34627 0.35113 0.35164 0.35187 0.35222 0.35595 0.41440 0.42045 0.43680 0.45365 0.46100 0.46181 0.46664 0.57363 -6.22164317e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.07404 2.88679 2.89662 2.69887 2.64318 2.65228 2.64230 2.05014 2.63684 2.05364 2.64282 2.05286 2.63560 2.05343 2.05470 2.06785 2.06664 2.07280 1.83311 1.88397 1.89607 1.82631 1.95480 1.96854 1.92781 2.12083 2.09223 2.07013 2.10664 2.08295 2.09347 2.09934 2.08818 2.09565 2.08460 2.10008 2.09849 2.09703 2.09588 2.09028 2.10854 2.08777 2.08686 1.91629 1.94925 1.92176 1.89569 1.89718 1.88256 1.87248 -2.13465 1.00747 2.06205 -1.07902 -0.12576 3.01635 1.04615 -1.05775 3.13437 3.12552 1.02162 -1.06944 -0.94762 -3.05152 1.14061 -2.93310 1.30678 -0.89559 -3.12660 0.03241 0.01448 -3.10970 3.13004 -0.01789 -0.01104 3.12421 -0.00694 3.14016 3.11714 -0.01895 -0.00431 -3.13958 3.13175 -0.00352 0.00773 -3.13182 -3.14018 0.00345 0.00001 -3.13524 3.13957 0.00432 0.00000 -0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 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 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00005 0.00003 -0.00003 -0.00006 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00007 0.00002 0.00013 0.00004 -0.00001 -0.00011 -0.00005 0.00004 -0.00005 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00000 -0.00002 -0.00005 -0.00057 -0.00055 -0.00074 -0.00071 -0.00058 -0.00055 -0.00026 -0.00028 -0.00028 -0.00016 -0.00018 -0.00018 -0.00034 -0.00036 -0.00037 -0.00015 -0.00014 -0.00001 0.00004 0.00015 0.00002 0.00013 -0.00007 -0.00019 -0.00005 -0.00017 0.00004 0.00004 -0.00007 -0.00007 -0.00008 -0.00004 -0.00007 -0.00003 0.00005 0.00009 0.00001 0.00004 0.00001 0.00014 -0.00002 0.00010 0.00000 0.00004 0.00004 -0.00005 0.00003 -0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00009 -0.00001 -0.00011 0.00007 -0.00010 0.00016 -0.00000 0.00013 -0.00014 0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00006 0.00005 0.00003 0.00004 -0.00009 0.00001 -0.00001 0.00002 0.00003 -0.00007 -0.00014 0.00014 0.00007 0.00009 0.00002 0.00004 -0.00001 -0.00001 -0.00011 -0.00016 -0.00016 0.00002 -0.00003 -0.00003 0.00006 -0.00005 -0.00003 0.00002 0.00002 0.00009 0.00009 -0.00004 0.00013 -0.00011 0.00007 -0.00006 -0.00003 -0.00006 -0.00003 0.00005 0.00001 0.00002 -0.00001 -0.00006 -0.00007 -0.00003 -0.00004 0.00010 -0.00008 0.00010 -0.00007 0.00001 -0.00001 0.00007 -0.00007 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00010 -0.00011 0.00005 -0.00005 0.00017 -0.00019 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00011 -0.00010 0.00001 -0.00001 -0.00000 -0.00001 -0.00064 -0.00069 -0.00060 -0.00065 -0.00048 -0.00053 -0.00021 -0.00029 -0.00029 -0.00026 -0.00034 -0.00034 -0.00032 -0.00040 -0.00040 -0.00010 -0.00019 -0.00005 0.00006 0.00017 0.00011 0.00022 -0.00011 -0.00006 -0.00015 -0.00010 -0.00002 0.00001 -0.00013 -0.00011 -0.00003 -0.00002 -0.00005 -0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00011 0.00006 0.00008 0.00003 2.07404 2.88678 2.89669 2.69880 2.64316 2.65227 2.64232 2.05014 2.63683 2.05365 2.64284 2.05285 2.63559 2.05343 2.05472 2.06786 2.06664 2.07280 1.83309 1.88397 1.89609 1.82641 1.95469 1.96859 1.92775 2.12100 2.09204 2.07015 2.10661 2.08296 2.09348 2.09936 2.08816 2.09565 2.08459 2.10008 2.09850 2.09702 2.09590 2.09026 2.10854 2.08772 2.08690 1.91628 1.94936 1.92166 1.89571 1.89717 1.88256 1.87246 -2.13529 1.00678 2.06145 -1.07967 -0.12625 3.01582 1.04593 -1.05805 3.13408 3.12525 1.02127 -1.06978 -0.94794 -3.05192 1.14021 -2.93320 1.30659 -0.89564 -3.12654 0.03258 0.01458 -3.10948 3.12994 -0.01795 -0.01120 3.12410 -0.00696 3.14017 3.11701 -0.01906 -0.00434 -3.13960 3.13169 -0.00356 0.00772 -3.13181 -3.14021 0.00346 0.00012 -3.13518 3.13965 0.00435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001698 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.310090e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 18 2 3 9 19 4 8 5 10 6 11 7 12 8 13 14 15 16 17 19 1.0975 1.5276 1.5328 1.4282 1.3987 1.4035 1.3982 1.0849 1.3954 1.0867 1.3985 1.0863 1.3947 1.0866 1.0873 1.0943 1.0936 1.0969 0.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 9 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 2 2 2 15 15 16 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 19 3 9 19 9 19 19 4 8 8 5 10 10 6 11 11 7 12 12 8 13 13 7 14 14 15 16 17 16 17 17 18 107.9433 108.6367 104.6398 112.0019 112.7891 110.4553 121.5143 119.8757 118.61 120.7013 119.344 119.9472 120.2833 119.6438 120.0721 119.4388 120.3257 120.2346 120.151 120.085 119.764 120.8102 119.6204 119.5684 109.7951 111.6839 110.1089 108.6152 108.7003 107.8628 107.285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1 1 9 9 19 19 1 1 1 3 3 3 19 19 19 1 3 9 2 2 8 8 2 2 4 4 3 3 10 10 4 4 11 11 5 5 12 12 6 6 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 19 19 19 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 8 4 8 4 8 15 16 17 15 16 17 15 16 17 18 18 18 5 10 5 10 7 14 7 14 6 11 6 11 7 12 7 12 8 13 8 13 3 14 3 -122.3063 57.7237 118.1469 -61.8231 -7.2057 172.8243 59.9397 -60.6048 179.5864 179.0789 58.5344 -61.2744 -54.2946 -174.8392 65.3521 -168.0543 74.8728 -51.3137 -179.1409 1.8567 0.8295 -178.1729 179.3383 -1.0253 -0.6326 179.0038 -0.3976 179.918 178.5987 -1.0856 -0.2471 -179.8846 179.4359 -0.2016 0.443 -179.4402 -179.9191 0.1977 0.0007 -179.6358 179.8843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0136346541 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,19/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:19nHCC3C3C3C3C3C3CHHHHHHHHHO/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;;s2s18;/rC:-1.6066,2.0575,1.0785;-1.7666,1.0954,1.5803;-3.242,.7563,1.4963;-4.1785,1.7675,1.779;-5.55,1.5095,1.7405;-6.0083,.2347,1.4208;-5.0959,-.7803,1.1434;-3.7222,-.5236,1.1848;-.8028,.0896,.9606;-3.8359,2.7687,2.0357;-6.2586,2.3036,1.9617;-7.0755,.0317,1.3896;-5.4535,-1.7769,.8961;-3.0418,-1.3432,.9702;.225,.4641,1.024;-1.0354,-.1,-.092;-.8143,-.8616,1.5047;-1.7919,.6073,3.3972;-1.3925,1.2608,2.9492; 0.000000 1.096809 0.000000 2.131215 1.516233 0.000000 2.681300 2.511708 1.406927 0.000000 4.035972 3.809424 2.440034 1.396130 0.000000 4.776469 4.331134 2.816071 2.413754 1.391879 0.000000 4.498007 3.846200 2.433631 2.781584 2.409584 1.392794 0.000000 3.338988 2.569429 1.402043 2.410456 2.789766 2.420084 1.398013 0.000000 2.128964 1.524605 2.584801 3.857518 5.016001 5.227814 4.384083 2.991523 0.000000 2.528192 2.699910 2.166385 1.088836 2.147318 3.393915 3.870305 3.402314 4.187234 0.000000 4.741414 4.667229 3.421980 2.155759 1.086971 2.153010 3.395884 3.876724 5.972330 2.467990 0.000000 5.840295 5.417783 3.902810 3.399616 2.152686 1.086741 2.153819 3.405057 6.287570 4.289939 2.481179 0.000000 5.434502 4.723479 3.415842 3.868864 3.394503 2.151677 1.087281 2.156703 5.011618 4.957578 4.293480 2.478998 0.000000 3.692698 2.818708 2.173678 3.409230 3.875850 3.390121 2.136773 1.086669 2.658208 4.321277 4.962789 4.282118 2.451443 0.000000 2.428354 2.162086 3.511288 4.654073 5.912521 6.250208 5.465780 4.072150 1.095803 4.777682 6.804420 7.322460 6.106043 3.733840 0.000000 2.520173 2.181819 2.850498 4.107022 5.131321 5.208679 4.298385 3.004795 1.094598 4.538668 6.105417 6.220507 4.827756 2.588321 1.775542 0.000000 3.054568 2.177687 2.917481 4.278496 5.301408 5.309153 4.297553 2.944970 1.095889 4.753017 6.314045 6.325653 4.767623 2.340860 1.751776 1.782862 0.000000 2.741116 1.881491 2.395497 3.108143 4.205016 4.671559 4.233332 3.146340 2.680151 3.271624 4.988899 5.681393 5.034566 3.355135 3.117811 3.639690 2.587411 0.000000 2.044501 1.428685 2.405415 3.063959 4.336796 4.969390 4.598020 3.424096 2.381984 3.013064 5.073555 6.019920 5.471209 3.662971 2.637738 3.350887 2.631591 0.887307 0.000000 C8H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,19/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:19nHCC3C3C3C3C3C3CHHHHHHHHHO/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;;s2s18;/rC:-1.8357,-.9222,-1.1801;-1.6509,-.2972,-.2979;-.1547,-.0871,-.1707;.6936,-1.1976,-.3338;2.078,-1.0707,-.2054;2.6375,.1689,.0906;1.813,1.2784,.2611;.4264,1.1515,.1358;-2.5029,.9592,-.4399;.271,-2.1751,-.5607;2.7175,-1.9401,-.3352;3.7149,.2701,.1903;2.2496,2.2463,.4948;-.1839,2.0384,.2838;-3.5543,.6871,-.5856;-2.1851,1.5713,-1.2899;-2.4696,1.5689,.4701;-1.7229,-.6625,1.5463;-2.1303,-1.0143,.841; 3.4916304 1.1356339 0.9356086 -19.12812 -10.23153 -10.19169 -10.18642 -10.18592 -10.18569 -10.18537 -10.18473 -10.16573 -1.02789 -0.85021 -0.76927 -0.73983 -0.71719 -0.63154 -0.59731 -0.57701 -0.51980 -0.47785 -0.46030 -0.44339 -0.43277 -0.41248 -0.40939 -0.37636 -0.37163 -0.35482 -0.35315 -0.33384 -0.31106 -0.26915 -0.24916 -0.24022 -0.00459 0.00092 0.10323 0.11695 0.13172 0.14168 0.15519 0.17045 0.17612 0.18073 0.18879 0.20051 0.22156 0.23658 0.25949 0.26376 0.31122 0.32395 0.34043 0.35781 0.45903 0.52494 0.53391 0.53912 0.55268 0.57001 0.57715 0.58876 0.59305 0.60019 0.60855 0.61835 0.61991 0.62499 0.65288 0.67680 0.69126 0.73359 0.76488 0.78009 0.81835 0.82561 0.83110 0.84021 0.84761 0.85427 0.88200 0.89330 0.91864 0.92251 0.94925 0.96070 0.97809 1.02353 1.02670 1.04027 1.07428 1.10977 1.12401 1.15923 1.18042 1.19021 1.24187 1.27330 1.30471 1.34725 1.40958 1.42163 1.42530 1.42758 1.44512 1.51543 1.57015 1.60489 1.65452 1.67801 1.72595 1.78386 1.79167 1.81193 1.86289 1.87361 1.91019 1.92877 1.95607 1.96272 1.97143 1.97635 2.00850 2.02012 2.05556 2.07092 2.07483 2.08790 2.12525 2.15307 2.17191 2.19782 2.28885 2.29913 2.32888 2.34481 2.37777 2.39142 2.39635 2.41135 2.42056 2.45521 2.47332 2.49681 2.51563 2.52310 2.55996 2.58126 2.60034 2.63065 2.64744 2.65881 2.66767 2.71518 2.74640 2.76573 2.80051 2.81627 2.82888 2.85967 2.92530 2.97072 2.99363 3.06071 3.09563 3.19593 3.21591 3.24517 3.25641 3.34581 3.37890 3.43414 3.46797 3.50433 3.51215 3.62919 3.89571 3.95106 4.13897 4.16244 4.19508 4.41269 4.45063 4.46349 4.63825 4.85120 1-A. 1.2509 1.3312 0.0165 1.8267 -53.1276 -51.2524 -53.3439 -3.7473 1.7614 2.7263 -0.5530 1.3222 -0.7692 -3.7473 1.7614 2.7263 18.4427 -0.5959 9.5537 7.1083 7.1432 -2.4887 -11.8240 -2.3274 -0.6111 -1.3584 -1141.1881 -372.3321 -112.1343 -13.5016 14.3868 1.9704 9.3409 -16.3746 -7.9824 -260.6573 -223.2164 -87.2908 13.8376 2.6478 3.4782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,19/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:19nHCC3C3C3C3C3C3CHHHHHHHHHO/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;;s2s18;/rC:-1.5373,1.3437,.1854;-1.7641,1.0686,1.2234;-3.2575,.7594,1.3127;-4.0962,1.4519,2.1921;-5.4574,1.1427,2.2728;-6.0003,.1408,1.4676;-5.1724,-.5481,.5754;-3.8142,-.2404,.5001;-.9034,-.1396,1.6093;-3.6843,2.2473,2.8042;-6.0932,1.6908,2.963;-7.0582,-.0987,1.5283;-5.5859,-1.3241,-.063;-3.1804,-.7778,-.2011;.1566,.116,1.5172;-1.1109,-1.0036,.9718;-1.1061,-.4309,2.6472;-1.3927,1.9491,2.9237;-1.3895,2.2137,1.9904; 0.000000 1.097534 0.000000 2.138050 1.527621 0.000000 3.253714 2.554168 1.398710 0.000000 4.445799 3.840196 2.430747 1.398245 0.000000 4.796864 4.343492 2.816030 2.422773 1.395353 0.000000 4.116497 3.827570 2.433168 2.787842 2.412695 1.398520 0.000000 2.791550 2.537617 1.403524 2.409633 2.784887 2.420837 1.394699 0.000000 2.151597 1.532828 2.537257 3.614743 4.777407 5.106576 4.411366 3.116581 0.000000 3.504893 2.752306 2.149563 1.084887 2.155593 3.404144 3.872520 3.393296 3.854670 0.000000 5.347119 4.706779 3.410606 2.153889 1.086742 2.155856 3.400171 3.871595 5.667132 2.477399 0.000000 5.862124 5.429795 3.902354 3.408596 2.158197 1.086324 2.160085 3.405986 6.155425 4.302902 2.488413 0.000000 4.854963 4.688965 3.414011 3.874433 3.399647 2.158749 1.086630 2.151893 5.111337 4.959057 4.301620 2.490242 0.000000 2.711097 2.728444 2.158844 3.396744 3.872138 3.402987 2.150357 1.087301 2.978151 4.293856 4.958840 4.299924 2.470678 0.000000 2.479935 2.164032 3.480161 4.508479 5.756941 6.157159 5.452178 4.114429 1.094260 4.577279 6.605292 7.217964 6.127603 3.858324 0.000000 2.511991 2.187310 2.798624 4.053508 5.019154 5.045994 4.106178 2.848316 1.093619 4.533088 6.004011 6.041429 4.604320 2.389446 1.776910 0.000000 3.065207 2.169979 2.797543 3.562725 4.642316 5.066780 4.565231 3.461270 1.096881 3.720875 5.428879 6.065483 5.311558 3.540620 1.780508 1.770610 0.000000 2.808077 1.950372 2.736415 2.844546 4.194801 5.159544 5.102631 4.065865 2.515847 2.314057 4.707759 6.183749 6.100628 4.516194 2.781837 3.550730 2.413067 0.000000 2.009133 1.428181 2.462411 2.819084 4.216028 5.082341 4.892879 3.758003 2.432977 2.435072 4.831551 6.139614 5.860255 4.118121 2.648516 3.386173 2.739610 0.970040 0.000000 C8H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,19/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:19nHCC3C3C3C3C3C3CHHHHHHHHHO/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;;s2s18;/rC:-1.8688,.5402,-1.3634;-1.6644,.1236,-.3688;-.1489,.0429,-.1947;.4916,-1.169,.0837;1.878,-1.2203,.2574;2.6445,-.0596,.1467;2.0149,1.1547,-.1447;.6313,1.2036,-.3135;-2.316,1.0272,.6841;-.0964,-2.0784,.1484;2.3577,-2.171,.4744;3.722,-.0991,.2797;2.6027,2.0634,-.2423;.1523,2.1517,-.5457;-3.3964,1.0721,.5163;-1.9146,2.0438,.6484;-2.1325,.6281,1.6892;-2.2993,-1.4842,.5344;-2.2891,-1.1606,-.38; 3.4334166 1.1524930 0.9223914 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= 19 MxSgA2= 19. 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= 185 RedAO= T EigKep= 4.67D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 19 MxSgA2= 19. 1 4.92130326e-01 5.23718729e-01 6.50233162e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 8 -0.000623891 0.001894815 0.003809214 0.006847124 -0.006203660 -0.002688958 -0.005462622 0.000358868 -0.004152615 -0.000914706 0.000174624 0.000432709 0.003428843 0.004126065 0.001647844 -0.004552148 -0.003288922 -0.000735608 0.000375296 -0.001215265 0.000311080 0.000048483 -0.001690621 -0.000072600 0.001259699 -0.004177312 -0.005094793 0.001474470 -0.001537821 -0.000723090 0.000530049 0.000053355 -0.000189738 0.000080144 -0.000055086 -0.000210413 0.000734930 0.000317488 0.000080892 0.001460308 0.002351392 -0.000206012 -0.002174704 0.002303592 -0.000017831 0.000370666 -0.001013428 -0.000673380 -0.002750967 -0.000429860 -0.000822571 -0.046111143 -0.077817904 0.055237418 0.045980170 0.085849681 -0.045931548 0.085849681 0.020145725 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) Closed 1 1 1 -386.133266837364 -386.134274025315 -0.001007187950 -386.134282860662 -0.000008835348 -386.134288975161 -0.000006114499 -386.134289078406 -0.000000103245 -386.134289095330 -0.000000016924 -386.134289099619 -0.000000004289 -386.134289099790 -0.000000000171 -386.134289099801 -0.000000000011 -386.134289100 9 3.824237696591e+02 -1.744109055859e+03 5.520513925926e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052990154 LenY= 8052955488 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT2125S 2025-07-30T10:30:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H C C C C C C C C H H H H H H H H H O 0.112526 0.113388 0.070204 -0.128755 -0.108937 -0.105318 -0.113292 -0.140590 -0.332266 0.107303 0.109907 0.108246 0.109167 0.108357 0.113298 0.108733 0.110860 0.301497 -0.544325 -0.00000 -19.14042 -10.23471 -10.18902 -10.18487 -10.18430 -10.18298 -10.18278 -10.18121 -10.17111 -1.01321 -0.84755 -0.76715 -0.73703 -0.71497 -0.62908 -0.59584 -0.57504 -0.51557 -0.47201 -0.46110 -0.43735 -0.42793 -0.42109 -0.41095 -0.38271 -0.36698 -0.35553 -0.34256 -0.33188 -0.31869 -0.26811 -0.24678 -0.23855 0.00049 0.00470 0.09020 0.11227 0.12665 0.14727 0.14936 0.16617 0.17152 0.18345 0.19380 0.20236 0.21227 0.24302 0.25470 0.27466 0.31177 0.32327 0.34419 0.36850 0.48121 0.50794 0.52626 0.53779 0.55773 0.56076 0.57190 0.58124 0.59921 0.60231 0.60823 0.61790 0.62286 0.63180 0.64641 0.66602 0.68782 0.73278 0.74646 0.79481 0.79988 0.81600 0.82067 0.83291 0.83741 0.86546 0.88136 0.88767 0.91026 0.92427 0.93457 0.95308 0.96887 0.99937 1.01742 1.05229 1.08969 1.10660 1.11313 1.16864 1.17745 1.18690 1.25478 1.28368 1.33722 1.35965 1.41087 1.42055 1.42561 1.43760 1.45462 1.50907 1.54386 1.59220 1.62762 1.67738 1.73896 1.78221 1.79806 1.83089 1.84267 1.87338 1.88801 1.89178 1.93542 1.97444 1.97493 1.98695 2.00921 2.02214 2.05069 2.06282 2.07500 2.09777 2.11243 2.13134 2.16487 2.18135 2.27402 2.29505 2.30807 2.32188 2.37625 2.38053 2.39079 2.41341 2.42654 2.45357 2.45676 2.48954 2.50698 2.52114 2.52987 2.57081 2.60488 2.61095 2.62146 2.65050 2.65630 2.72186 2.72984 2.74263 2.78173 2.80386 2.84069 2.84796 2.90118 2.93325 3.01333 3.05360 3.07834 3.19999 3.21111 3.24689 3.26174 3.33581 3.36366 3.42899 3.44607 3.48107 3.51735 3.53394 3.89754 3.98827 4.13941 4.16413 4.18419 4.36755 4.44109 4.48666 4.62676 4.84086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H C C C C C C C C H H H H H H H H H O 0.122287 0.122911 0.088899 -0.147808 -0.111108 -0.110723 -0.114070 -0.137331 -0.341249 0.096225 0.106657 0.106086 0.107595 0.104701 0.118437 0.121221 0.113762 0.323699 -0.570192 -0.00000 7.85555546e-02 3.83931746e-01 6.00307913e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1997 0.9759 1.5258 1.8222 -51.2452 -49.1365 -55.4813 -1.8881 -3.0577 -4.3124 0.7092 2.8178 -3.5270 -1.8881 -3.0577 -4.3124 9.5418 -4.5633 -0.9368 0.7675 3.7482 11.0973 -10.1234 -1.6523 3.6338 5.3732 -1121.6474 -380.9925 -113.7239 -0.2489 -11.2602 14.1276 -13.3069 1.9970 -0.5739 -248.7505 -221.8539 -91.4641 -21.3562 -7.3626 3.8225 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -386.1342891 5.192E-9 1.261E-5 1.2505412,-3.3263344,2.0757932,-1.9804922,0.3699343,3.2652343 C01 [X(C8H10O1)] 0.0247184 -0.6653956 0.2656724 -0.000003214 -0.000001968 -0.000002050 0.000003022 0.000048776 -0.000020849 -0.000000708 -0.000005061 0.000023262 -0.000012008 0.000005380 0.000000505 0.000002770 -0.000003730 -0.000004599 -0.000003242 -0.000005263 -0.000008385 -0.000003699 -0.000004831 0.000005843 0.000010248 0.000009638 -0.000001422 -0.000003396 -0.000024214 0.000002426 -0.000001002 0.000005788 -0.000006807 -0.000003315 0.000000518 -0.000005393 -0.000000058 -0.000000895 -0.000004227 0.000006850 -0.000005584 -0.000001337 0.000008968 -0.000000604 -0.000005934 0.000003181 0.000004349 0.000005143 0.000009212 -0.000005086 0.000012575 0.000000154 0.000010857 0.000005216 -0.000007495 0.000012379 -0.000026556 -0.000006267 -0.000040449 0.000032589 112.085 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,19/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:19nHCC3C3C3C3C3C3CHHHHHHHHHO/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;;s2s18;/rC:-1.5373,1.3437,.1854;-1.7641,1.0686,1.2234;-3.2575,.7594,1.3127;-4.0962,1.4519,2.1921;-5.4574,1.1427,2.2728;-6.0003,.1408,1.4676;-5.1724,-.5481,.5754;-3.8142,-.2404,.5001;-.9034,-.1396,1.6093;-3.6843,2.2473,2.8042;-6.0932,1.6908,2.963;-7.0582,-.0987,1.5283;-5.5859,-1.3241,-.063;-3.1804,-.7778,-.2011;.1566,.116,1.5172;-1.1109,-1.0036,.9718;-1.1061,-.4309,2.6472;-1.3927,1.9491,2.9237;-1.3895,2.2137,1.9904; Gaussian 16 GINC-BORG015 MSIDRO Title ES64L-G16RevB.01 51 C1[X(C8H10O)] RB3LYP 6-31G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,19/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:19nHCC3C3C3C3C3C3CHHHHHHHHHO/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;;s2s18;/rC:-1.5373,1.3437,.1854;-1.7641,1.0686,1.2234;-3.2575,.7594,1.3127;-4.0962,1.4519,2.1921;-5.4574,1.1427,2.2728;-6.0003,.1408,1.4676;-5.1724,-.5481,.5754;-3.8142,-.2404,.5001;-.9034,-.1396,1.6093;-3.6843,2.2473,2.8042;-6.0932,1.6908,2.963;-7.0582,-.0987,1.5283;-5.5859,-1.3241,-.063;-3.1804,-.7778,-.2011;.1566,.116,1.5172;-1.1109,-1.0036,.9718;-1.1061,-.4309,2.6472;-1.3927,1.9491,2.9237;-1.3895,2.2137,1.9904; Title 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 1 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 16 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l101.exe) Structure from the checkpoint file: "/tmp/jobs/msidro/68117/Gau-1743994.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 18 2 3 9 19 4 8 5 10 6 11 7 12 8 13 14 15 16 17 19 1.0975 1.5276 1.5328 1.4282 1.3987 1.4035 1.3982 1.0849 1.3954 1.0867 1.3985 1.0863 1.3947 1.0866 1.0873 1.0943 1.0936 1.0969 0.97 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 9 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 2 2 2 15 15 16 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 19 3 9 19 9 19 19 4 8 8 5 10 10 6 11 11 7 12 12 8 13 13 7 14 14 15 16 17 16 17 17 18 107.9433 108.6367 104.6398 112.0019 112.7891 110.4553 121.5143 119.8757 118.61 120.7013 119.344 119.9472 120.2833 119.6438 120.0721 119.4388 120.3257 120.2346 120.151 120.085 119.764 120.8102 119.6204 119.5684 109.7951 111.6839 110.1089 108.6152 108.7003 107.8628 107.285 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 1 1 9 9 19 19 1 1 1 3 3 3 19 19 19 1 3 9 2 2 8 8 2 2 4 4 3 3 10 10 4 4 11 11 5 5 12 12 6 6 13 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 19 19 19 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 8 4 8 4 8 15 16 17 15 16 17 15 16 17 18 18 18 5 10 5 10 7 14 7 14 6 11 6 11 7 12 7 12 8 13 8 13 3 14 3 14 -122.3063 57.7237 118.1469 -61.8231 -7.2057 172.8243 59.9397 -60.6048 179.5864 179.0789 58.5344 -61.2744 -54.2946 -174.8392 65.3521 -168.0543 74.8728 -51.3137 -179.1409 1.8567 0.8295 -178.1729 179.3383 -1.0253 -0.6326 179.0038 -0.3976 179.918 178.5987 -1.0856 -0.2471 -179.8846 179.4359 -0.2016 0.443 -179.4402 -179.9191 0.1977 0.0007 -179.6358 179.8843 0.2478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00178 0.00341 0.00589 0.01660 0.01754 0.01774 0.02132 0.02403 0.02486 0.02670 0.02815 0.02895 0.04444 0.04621 0.05178 0.06142 0.07134 0.10928 0.11513 0.11939 0.12288 0.12428 0.12749 0.13712 0.14369 0.16345 0.18564 0.19098 0.19322 0.20009 0.20944 0.23675 0.28654 0.29910 0.31364 0.32415 0.33514 0.34198 0.34611 0.35650 0.35854 0.35873 0.36074 0.36783 0.37334 0.41505 0.42721 0.47010 0.47135 0.50859 0.50963 Angle between quadratic step and forces= 75.08 degrees. 1 2 0.00060564 0.00000017 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.07404 2.88679 2.89662 2.69887 2.64318 2.65228 2.64230 2.05014 2.63684 2.05364 2.64282 2.05286 2.63560 2.05343 2.05470 2.06785 2.06664 2.07280 1.83311 1.88397 1.89607 1.82631 1.95480 1.96854 1.92781 2.12083 2.09223 2.07013 2.10664 2.08295 2.09347 2.09934 2.08818 2.09565 2.08460 2.10008 2.09849 2.09703 2.09588 2.09028 2.10854 2.08777 2.08686 1.91629 1.94925 1.92176 1.89569 1.89718 1.88256 1.87248 -2.13465 1.00747 2.06205 -1.07902 -0.12576 3.01635 1.04615 -1.05775 3.13437 3.12552 1.02162 -1.06944 -0.94762 -3.05152 1.14061 -2.93310 1.30678 -0.89559 -3.12660 0.03241 0.01448 -3.10970 3.13004 -0.01789 -0.01104 3.12421 -0.00694 3.14016 3.11714 -0.01895 -0.00431 -3.13958 3.13175 -0.00352 0.00773 -3.13182 -3.14018 0.00345 0.00001 -3.13524 3.13957 0.00432 0.00000 -0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 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 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00011 -0.00009 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00005 0.00002 0.00010 0.00009 -0.00000 -0.00003 -0.00016 0.00006 -0.00006 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00006 0.00026 -0.00015 -0.00001 -0.00006 0.00002 0.00001 0.00113 0.00091 0.00100 0.00078 0.00124 0.00102 -0.00036 -0.00048 -0.00056 -0.00027 -0.00039 -0.00047 -0.00043 -0.00055 -0.00064 -0.00095 -0.00101 -0.00086 -0.00004 -0.00001 0.00018 0.00020 -0.00002 -0.00003 -0.00024 -0.00024 -0.00003 -0.00001 -0.00006 -0.00004 -0.00006 -0.00003 -0.00009 -0.00005 0.00001 0.00003 -0.00003 -0.00000 0.00014 0.00015 0.00012 0.00012 0.00000 0.00001 0.00011 -0.00009 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00005 0.00002 0.00010 0.00009 -0.00000 -0.00003 -0.00016 0.00006 -0.00006 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00006 0.00026 -0.00015 -0.00001 -0.00006 0.00002 0.00001 0.00113 0.00091 0.00100 0.00078 0.00124 0.00102 -0.00036 -0.00048 -0.00056 -0.00027 -0.00039 -0.00047 -0.00043 -0.00055 -0.00064 -0.00095 -0.00101 -0.00086 -0.00004 -0.00001 0.00018 0.00020 -0.00002 -0.00003 -0.00024 -0.00024 -0.00003 -0.00001 -0.00006 -0.00004 -0.00006 -0.00003 -0.00009 -0.00005 0.00001 0.00003 -0.00003 -0.00000 0.00014 0.00015 0.00012 0.00012 2.07404 2.88680 2.89674 2.69878 2.64319 2.65227 2.64230 2.05014 2.63685 2.05365 2.64281 2.05285 2.63561 2.05343 2.05472 2.06786 2.06662 2.07280 1.83306 1.88399 1.89616 1.82640 1.95480 1.96852 1.92765 2.12088 2.09217 2.07014 2.10662 2.08292 2.09351 2.09936 2.08817 2.09565 2.08459 2.10006 2.09852 2.09703 2.09591 2.09025 2.10854 2.08777 2.08686 1.91623 1.94951 1.92161 1.89569 1.89712 1.88258 1.87248 -2.13352 1.00838 2.06305 -1.07824 -0.12452 3.01737 1.04579 -1.05823 3.13381 3.12525 1.02123 -1.06991 -0.94805 -3.05207 1.13997 -2.93405 1.30576 -0.89646 -3.12664 0.03239 0.01466 -3.10950 3.13002 -0.01792 -0.01128 3.12397 -0.00697 3.14015 3.11708 -0.01898 -0.00438 -3.13961 3.13166 -0.00357 0.00774 -3.13179 -3.14021 0.00345 0.00016 -3.13509 3.13970 0.00445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.001778 0.000606 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.040184e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 18 2 3 9 19 4 8 5 10 6 11 7 12 8 13 14 15 16 17 19 1.0975 1.5276 1.5328 1.4282 1.3987 1.4035 1.3982 1.0849 1.3954 1.0867 1.3985 1.0863 1.3947 1.0866 1.0873 1.0943 1.0936 1.0969 0.97 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 9 2 2 4 3 3 5 4 4 6 5 5 7 6 6 8 3 3 7 2 2 2 15 15 16 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 19 3 9 19 9 19 19 4 8 8 5 10 10 6 11 11 7 12 12 8 13 13 7 14 14 15 16 17 16 17 17 18 107.9433 108.6367 104.6398 112.0019 112.7891 110.4553 121.5143 119.8757 118.61 120.7013 119.344 119.9472 120.2833 119.6438 120.0721 119.4388 120.3257 120.2346 120.151 120.085 119.764 120.8102 119.6204 119.5684 109.7951 111.6839 110.1089 108.6152 108.7003 107.8628 107.285 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 1 1 9 9 19 19 1 1 1 3 3 3 19 19 19 1 3 9 2 2 8 8 2 2 4 4 3 3 10 10 4 4 11 11 5 5 12 12 6 6 13 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 3 3 9 9 9 9 9 9 9 9 9 19 19 19 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 8 4 8 4 8 15 16 17 15 16 17 15 16 17 18 18 18 5 10 5 10 7 14 7 14 6 11 6 11 7 12 7 12 8 13 8 13 3 14 3 -122.3063 57.7237 118.1469 -61.8231 -7.2057 172.8243 59.9397 -60.6048 179.5864 179.0789 58.5344 -61.2744 -54.2946 -174.8392 65.3521 -168.0543 74.8728 -51.3137 -179.1409 1.8567 0.8295 -178.1729 179.3383 -1.0253 -0.6326 179.0038 -0.3976 179.918 178.5987 -1.0856 -0.2471 -179.8846 179.4359 -0.2016 0.443 -179.4402 -179.9191 0.1977 0.0007 -179.6358 179.8843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 185 A 185 A 185 322 185 33 33 423.5189244918 19 19 19 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0138415897 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.097534 0.000000 2.138050 1.527621 0.000000 3.253714 2.554168 1.398710 0.000000 4.445799 3.840196 2.430747 1.398245 0.000000 4.796864 4.343492 2.816030 2.422773 1.395353 0.000000 4.116497 3.827570 2.433168 2.787842 2.412695 1.398520 0.000000 2.791550 2.537617 1.403524 2.409633 2.784887 2.420837 1.394699 0.000000 2.151597 1.532828 2.537257 3.614743 4.777407 5.106576 4.411366 3.116581 0.000000 3.504893 2.752306 2.149563 1.084887 2.155593 3.404144 3.872520 3.393296 3.854670 0.000000 5.347119 4.706779 3.410606 2.153889 1.086742 2.155856 3.400171 3.871595 5.667132 2.477399 0.000000 5.862124 5.429795 3.902354 3.408596 2.158197 1.086324 2.160085 3.405986 6.155425 4.302902 2.488413 0.000000 4.854963 4.688965 3.414011 3.874433 3.399647 2.158749 1.086630 2.151893 5.111337 4.959057 4.301620 2.490242 0.000000 2.711097 2.728444 2.158844 3.396744 3.872138 3.402987 2.150357 1.087301 2.978151 4.293856 4.958840 4.299924 2.470678 0.000000 2.479935 2.164032 3.480161 4.508479 5.756941 6.157159 5.452178 4.114429 1.094260 4.577279 6.605292 7.217964 6.127603 3.858324 0.000000 2.511991 2.187310 2.798624 4.053508 5.019154 5.045994 4.106178 2.848316 1.093619 4.533088 6.004011 6.041429 4.604320 2.389446 1.776910 0.000000 3.065207 2.169979 2.797543 3.562725 4.642316 5.066780 4.565231 3.461270 1.096881 3.720875 5.428879 6.065483 5.311558 3.540620 1.780508 1.770610 0.000000 2.808077 1.950372 2.736415 2.844546 4.194801 5.159544 5.102631 4.065865 2.515847 2.314057 4.707759 6.183749 6.100628 4.516194 2.781837 3.550730 2.413067 0.000000 2.009133 1.428181 2.462411 2.819084 4.216028 5.082341 4.892879 3.758003 2.432977 2.435072 4.831551 6.139614 5.860255 4.118121 2.648516 3.386173 2.739610 0.970040 0.000000 C8H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:9,6,5,7,4,8,2,3,19/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3/rA:19nHCC3C3C3C3C3C3CHHHHHHHHHO/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;s9;s9;s9;;s2s18;/rC:-1.8688,.5402,-1.3634;-1.6644,.1236,-.3688;-.1489,.0429,-.1947;.4916,-1.169,.0837;1.878,-1.2203,.2574;2.6445,-.0596,.1467;2.0149,1.1547,-.1447;.6313,1.2036,-.3135;-2.316,1.0272,.6841;-.0964,-2.0784,.1484;2.3577,-2.171,.4744;3.722,-.0991,.2797;2.6027,2.0634,-.2423;.1523,2.1517,-.5457;-3.3964,1.0721,.5163;-1.9146,2.0438,.6484;-2.1325,.6281,1.6892;-2.2993,-1.4842,.5344;-2.2891,-1.1606,-.38; 3.4334166 1.1524930 0.9223914 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= 185 RedAO= T EigKep= 4.67D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 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= 19 MxSgA2= 19. 1 Closed 1 1 1 -386.134289099801 -386.134289100 1 3.824237681760e+02 -1.744109058687e+03 5.520513969042e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 8053063680 LenX= 8052990154 LenY= 8052955488 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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. 5614 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=164202060. 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= 17205 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 8053063680 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 8.36D-15 1.67D-09 XBig12= 1.10D+02 5.42D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 8.36D-15 1.67D-09 XBig12= 1.44D+01 6.16D-01. 57 vectors produced by pass 2 Test12= 8.36D-15 1.67D-09 XBig12= 8.77D-02 4.36D-02. 57 vectors produced by pass 3 Test12= 8.36D-15 1.67D-09 XBig12= 2.15D-04 1.54D-03. 57 vectors produced by pass 4 Test12= 8.36D-15 1.67D-09 XBig12= 2.84D-07 4.97D-05. 35 vectors produced by pass 5 Test12= 8.36D-15 1.67D-09 XBig12= 2.56D-10 1.62D-06. 3 vectors produced by pass 6 Test12= 8.36D-15 1.67D-09 XBig12= 1.92D-13 5.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 323 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.261 -1.480 125.802 6.364 -13.114 59.335 157.843 1.324 150.920 9.828 -15.952 70.431 (Enter /shared/software/easybuild/common/software/Gaussian/16.B.01-AVX2/g16/l716.exe) PT623.900S 2025-07-30T10:31:31.000 -19.14042 -10.23471 -10.18902 -10.18487 -10.18430 -10.18298 -10.18278 -10.18121 -10.17111 -1.01321 -0.84755 -0.76715 -0.73703 -0.71497 -0.62908 -0.59584 -0.57504 -0.51557 -0.47201 -0.46110 -0.43735 -0.42793 -0.42109 -0.41095 -0.38271 -0.36698 -0.35553 -0.34256 -0.33188 -0.31869 -0.26811 -0.24678 -0.23855 0.00049 0.00470 0.09020 0.11227 0.12665 0.14727 0.14936 0.16617 0.17152 0.18345 0.19380 0.20236 0.21227 0.24302 0.25470 0.27466 0.31177 0.32327 0.34419 0.36850 0.48121 0.50794 0.52626 0.53779 0.55773 0.56076 0.57190 0.58124 0.59921 0.60231 0.60823 0.61790 0.62286 0.63180 0.64641 0.66602 0.68782 0.73278 0.74646 0.79481 0.79988 0.81600 0.82067 0.83291 0.83741 0.86546 0.88136 0.88767 0.91026 0.92427 0.93457 0.95308 0.96887 0.99937 1.01742 1.05229 1.08969 1.10660 1.11313 1.16864 1.17745 1.18690 1.25478 1.28368 1.33722 1.35965 1.41087 1.42055 1.42561 1.43760 1.45462 1.50907 1.54386 1.59220 1.62762 1.67738 1.73896 1.78221 1.79806 1.83089 1.84267 1.87338 1.88801 1.89178 1.93542 1.97444 1.97493 1.98695 2.00921 2.02214 2.05069 2.06282 2.07500 2.09777 2.11243 2.13134 2.16487 2.18135 2.27402 2.29505 2.30807 2.32188 2.37625 2.38053 2.39079 2.41341 2.42654 2.45357 2.45676 2.48954 2.50698 2.52114 2.52987 2.57081 2.60488 2.61095 2.62146 2.65050 2.65630 2.72186 2.72984 2.74263 2.78173 2.80386 2.84069 2.84796 2.90118 2.93325 3.01333 3.05360 3.07834 3.19999 3.21111 3.24689 3.26174 3.33581 3.36366 3.42899 3.44607 3.48107 3.51735 3.53394 3.89754 3.98827 4.13941 4.16413 4.18419 4.36755 4.44109 4.48666 4.62676 4.84086 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H C C C C C C C C H H H H H H H H H O 0.122287 0.122912 0.088899 -0.147809 -0.111108 -0.110723 -0.114071 -0.137332 -0.341248 0.096226 0.106657 0.106086 0.107596 0.104701 0.118437 0.121220 0.113762 0.323699 -0.570192 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 8 9 19 C C C C C C C C O 0.245199 0.088899 -0.051583 -0.004451 -0.004637 -0.006475 -0.032631 0.012171 -0.246492 -0.00000 7.85557400e-02 3.83930932e-01 6.00307903e-01 1.41260896e+02 -1.47960272e+00 1.25801575e+02 6.36414881e+00 -1.31141663e+01 5.93352898e+01 -0.0009 -0.0006 0.0004 5.0593 8.8173 18.0570 50.2368 143.3448 229.9840 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.9468 143.3362 229.9834 274.2895 331.5306 379.1578 401.7000 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -386.1342891 3.662E-9 1.261E-5 0.1617031 0.1698621 1.2505471,-3.3263376,2.0757905,-1.9804934,0.3699297,3.2652325 C01 [X(C8H10O1)] 0.024718 -0.665395 0.2656729 -0.0870736 -0.035772 0.0285414 -0.0496129 -0.0194373 0.0668657 0.0331125 0.0475452 -0.1557603 0.6982129 0.1021286 0.1063644 0.2204258 0.8070484 0.216256 0.1549233 0.1882529 0.5456521 0.1599773 0.0035432 -0.0420992 0.0990252 -0.1325232 -0.0497643 -0.0403331 -0.0245637 -0.0774764 -0.1887536 0.0411561 0.0130091 0.0404747 -0.0125411 0.0937292 0.0325078 0.0904356 -0.0846519 0.0424813 -0.0182031 -0.0669115 -0.0355964 -0.0142168 0.1154394 -0.079824 0.110768 -0.001561 0.048159 0.0526721 -0.0182924 0.0390658 -0.1248081 0.0076995 -0.0140489 0.0027252 -0.133645 0.0033033 0.0328899 0.0029719 0.0658329 0.0114087 0.1218596 0.0279329 0.1265737 -0.0161624 -0.1305006 -0.0388198 -0.071143 -0.0903383 -0.0690455 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