Gaussian 16 GINC-C5-20 SVERRLO Title Card Required ES64L-G16RevC.01 30-Apr-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 17 17 30 30 575 (5D, 7F) Aug-CC-pVTZ 45 45 C1[X(C6H9O2)] C1[X(C6H9O2)] UB3LYP Aug-CC-pVTZ FOpt #p opt freq=noraman ub3lyp/aug-cc-pvtz pop=none 104.06299999999999 1 1 AuxInfo=1/0/N:1;2;3;4;5;15;10;12;6;7;8;9;11;13;14;16;17/rA:17nC0C0C0C0C0H0H0H0H0O0H0O0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1319,1.511,.0001;-.1187,.9231,.0003;-.2111,-.4855,0;2.3161,-.59,-.0003;2.3595,.766,-.0003;1.1904,2.6032,.0002;-1.0308,1.5216,.0004;3.2311,-1.187,-.0004;3.3087,1.3028,-.0005;-1.3287,-1.1381,-.0004;-2.1485,-.5343,-.0003;-3.3689,.4562,0;-3.9598,.4789,-.7711;-3.9599,.4781,.7711;1.0224,-1.3215,.0003;.9747,-2.0143,-.8645;.9751,-2.0122,.867; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/jobs/11270865/Gau-1732225.inp" -scrdir="/cluster/work/jobs/11270865/" LindaWorkers=c5-20-ib NProcShared=20 mem=36GB chk=phenol-o-H+_H2O_2.chk #p opt freq=noraman ub3lyp/aug-cc-pvtz pop=none 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3 4//1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=16,6=1,7=10,11=2,25=1,30=1,71=1,74=-5,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 1 1 1 1 16 1 16 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 0 1 0 1 1 0 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 /cluster/software/Gaussian/g16_C.01/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 3 4 4 4 5 10 11 12 12 15 15 2 5 6 3 7 10 15 5 8 15 9 11 12 13 14 16 17 1.3819 1.436 1.0938 1.4116 1.0909 1.2942 1.4902 1.3567 1.0925 1.4862 1.0904 1.0181 1.5717 0.9718 0.9718 1.1091 1.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 1 3 2 2 10 5 5 8 1 1 4 3 11 11 13 3 3 3 4 4 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 12 12 12 15 15 15 15 15 15 5 6 6 3 7 7 10 15 15 8 15 15 4 9 9 11 13 14 14 4 16 17 16 17 17 123.5722 118.245 118.1828 118.9305 121.5476 119.522 124.0358 120.3735 115.5907 121.2877 121.3191 117.3931 119.4177 119.2597 121.3226 113.3404 119.1322 119.1168 105.0245 116.3871 108.3414 108.3136 110.156 110.1144 102.6177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 10 10 11 11 12 12 1 1 -1 -2 177.3168 estimate D2E/DX2|estimate D2E/DX2 180.0013 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 5 5 6 6 2 2 6 6 1 1 7 7 2 15 2 2 2 10 10 10 8 8 15 15 5 5 5 8 8 8 3 3 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 10 10 12 2 2 2 2 5 5 5 5 3 3 3 3 10 10 15 15 15 15 15 15 5 5 5 5 15 15 15 15 15 15 12 12 13 3 7 3 7 4 9 4 9 10 15 10 15 11 11 4 16 17 4 16 17 1 9 1 9 3 16 17 3 16 17 13 14 14 -0.0045 -179.9911 179.9943 0.0076 -0.0063 179.9931 179.995 -0.0056 -179.9699 0.0331 0.017 -179.98 -0.0165 179.9806 -0.0491 -124.7795 124.6022 179.9536 55.2232 -55.3951 -179.9945 0.0061 -0.0123 179.9883 0.0388 123.8391 -123.6886 -179.9783 -56.1781 56.2943 114.1836 -114.186 136.5828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 665 A 575 A 819 665 357.1582369292 17 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= 4 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= 575 RedAO= T EigKep= 1.20D-06 NBF= 575 NBsUse= 575 1.00D-06 EigRej= -1.00D+00 NBFU= 575 Berny optimization. local minimum Step number 10 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.01021 0.01517 0.01549 0.01673 0.01822 0.01934 0.02055 0.02116 0.02271 0.02376 0.03093 0.03272 0.03996 0.04232 0.06620 0.10769 0.11899 0.12438 0.15655 0.15988 0.16000 0.16004 0.16017 0.18594 0.21832 0.22002 0.23528 0.25487 0.32408 0.32672 0.32689 0.33125 0.34425 0.34593 0.34755 0.35387 0.39581 0.41620 0.42357 0.47780 0.52043 0.53012 0.55353 0.70850 -1.13617410e-07 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 A27 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 2.59740 2.69904 2.04653 2.64902 2.04206 2.44186 2.80517 2.54615 2.04375 2.79775 2.04059 1.90444 3.03140 1.82285 1.82285 2.07698 2.07701 2.15737 2.06404 2.06178 2.07626 2.11370 2.09322 2.16697 2.10080 2.01542 2.11849 2.11701 2.04768 2.08489 2.08094 2.11735 2.00995 2.08371 2.08316 1.85473 2.03003 1.89163 1.89150 1.92139 1.92124 1.79279 3.16976 3.14157 -0.00000 -3.14156 3.14157 0.00002 -0.00003 3.14155 3.14158 -0.00002 -3.14151 0.00012 0.00005 -3.14152 -0.00002 3.14155 -0.00018 -2.17515 2.17448 3.14144 0.96647 -0.96709 -3.14159 0.00001 -0.00004 3.14155 0.00015 2.15982 -2.15923 -3.14149 -0.98182 0.98232 1.98383 -1.98421 2.41956 0.00003 0.00000 0.00002 0.00002 0.00002 0.00003 0.00001 0.00005 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00005 0.00005 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00001 -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 0.00001 -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 0.00002 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 0.00008 -0.00005 0.00001 -0.00000 -0.00006 -0.00001 -0.00008 0.00100 0.00006 0.00006 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00005 0.00008 -0.00003 0.00007 0.00004 -0.00010 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00012 0.00025 0.00027 -0.00023 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00041 0.00010 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00005 0.00002 0.00002 0.00005 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 -0.00005 -0.00022 0.00022 0.00043 0.00007 0.00002 0.00006 0.00005 0.00005 0.00000 0.00006 0.00008 0.00006 0.00000 0.00005 0.00009 -0.00037 0.00005 0.00005 0.00006 0.00005 0.00002 -0.00001 -0.00001 -0.00003 0.00006 -0.00003 -0.00000 -0.00000 0.00000 -0.00004 -0.00003 0.00007 0.00000 -0.00000 0.00000 -0.00011 0.00022 0.00027 -0.00013 0.00003 -0.00002 -0.00001 0.00003 0.00004 -0.00009 0.00025 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00010 0.00002 -0.00002 0.00009 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00007 -0.00001 0.00000 -0.00007 -0.00013 0.00019 0.00051 0.00005 -0.00001 0.00006 0.00001 0.00004 0.00009 0.00001 0.00009 0.00005 -0.00006 0.00004 0.00001 0.00064 0.00011 0.00011 0.00007 0.00006 0.00005 -0.00004 -0.00001 -0.00008 0.00015 -0.00006 0.00006 0.00004 -0.00010 -0.00005 -0.00004 0.00010 -0.00001 0.00000 0.00000 0.00001 0.00047 0.00054 -0.00035 0.00004 -0.00002 0.00001 0.00002 0.00006 -0.00012 -0.00017 0.00009 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00001 0.00015 0.00003 -0.00000 0.00014 0.00000 -0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00012 -0.00003 -0.00001 -0.00011 -0.00034 0.00041 0.00094 2.59745 2.69903 2.04659 2.64902 2.04210 2.44195 2.80518 2.54624 2.04380 2.79770 2.04063 1.90445 3.03204 1.82296 1.82296 2.07705 2.07707 2.15743 2.06400 2.06176 2.07618 2.11385 2.09316 2.16703 2.10084 2.01532 2.11844 2.11697 2.04778 2.08489 2.08094 2.11735 2.00996 2.08418 2.08370 1.85438 2.03007 1.89161 1.89151 1.92141 1.92129 1.79267 3.16959 3.14167 -0.00000 -3.14157 3.14158 0.00001 -0.00003 3.14156 3.14158 -0.00002 -3.14152 0.00009 0.00004 -3.14153 -0.00001 3.14156 -0.00014 -2.17514 2.17463 3.14147 0.96647 -0.96695 -3.14159 0.00001 -0.00003 3.14156 0.00011 2.15980 -2.15935 -3.14152 -0.98183 0.98220 1.98349 -1.98380 2.42050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000016 0.000819 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.680802e-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 3 4 4 4 5 10 11 12 12 15 15 2 5 6 3 7 10 15 5 8 15 9 11 12 13 14 16 17 1.3745 1.4283 1.083 1.4018 1.0806 1.2922 1.4844 1.3474 1.0815 1.4805 1.0798 1.0078 1.6041 0.9646 0.9646 1.0991 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 10 5 5 8 1 1 4 3 11 11 13 3 3 3 4 4 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 12 12 12 15 15 15 15 15 15 5 6 6 3 7 7 10 15 15 8 15 15 4 9 9 11 13 14 14 4 16 17 16 17 17 123.6083 118.2607 118.131 118.961 121.1062 119.9328 124.158 120.367 115.475 121.3805 121.296 117.3235 119.4557 119.229 121.3153 115.1615 119.388 119.3565 106.2685 116.3121 108.3824 108.3751 110.0873 110.0787 102.719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 10 11 12 1 -1 181.6138 -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 5 5 6 6 2 2 6 6 1 1 7 7 2 15 2 2 2 10 10 10 8 8 15 15 5 5 5 8 8 8 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 10 10 2 2 2 2 5 5 5 5 3 3 3 3 10 10 15 15 15 15 15 15 5 5 5 5 15 15 15 15 15 15 12 12 3 7 3 7 4 9 4 9 10 15 10 15 11 11 4 16 17 4 16 17 1 9 1 9 3 16 17 3 16 17 13 14 -0.0002 -179.9979 179.9989 0.0011 -0.002 179.9978 179.999 -0.0012 -179.9951 0.0066 0.0027 -179.9956 -0.001 179.9973 -0.0105 -124.6268 124.5883 179.9911 55.3748 -55.4101 -179.9996 0.0006 -0.0025 179.9977 0.0084 123.7487 -123.7148 -179.9943 -56.254 56.2825 113.6651 -113.6867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;15;10;12;6;7;8;9;11;13;14;16;17/rA:17nC0C0C0C0C0H0H0H0H0O0H0O0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1319,1.511,.0001;-.1187,.9231,.0003;-.2111,-.4855,0;2.3161,-.59,-.0003;2.3595,.766,-.0002;1.1904,2.6032,.0002;-1.0308,1.5217,.0004;3.2311,-1.187,-.0004;3.3087,1.3028,-.0005;-1.3287,-1.1381,-.0004;-2.1485,-.5343,-.0003;-3.3689,.4562,0;-3.9598,.4789,-.7711;-3.9599,.4781,.7711;1.0224,-1.3215,.0003;.9747,-2.0143,-.8645;.9751,-2.0122,.867; 0.000000 1.381877 0.000000 2.406153 1.411629 0.000000 2.411750 2.866677 2.529381 0.000000 1.435967 2.483185 2.859088 1.356728 0.000000 1.093768 2.129902 3.391790 3.385798 2.177588 0.000000 2.162663 1.090902 2.168042 3.957338 3.473439 2.470495 0.000000 3.418445 3.959017 3.512988 1.092532 2.138675 4.304618 5.049771 0.000000 2.186713 3.448345 3.948026 2.137274 1.090436 2.485543 4.344933 2.490990 0.000000 3.615557 2.390132 1.294194 3.685803 4.150746 4.510359 2.676392 4.560102 5.240555 0.000000 3.865689 2.498745 1.937933 4.464888 4.691723 4.581656 2.340083 5.419010 5.758022 1.018118 0.000000 4.622706 3.283526 3.295153 5.780422 5.736739 5.039529 2.569445 6.801443 6.730990 2.589176 1.571736 0.000000 5.252191 3.942915 3.946845 6.412808 6.372646 5.624284 3.203443 7.421514 7.355522 3.183005 2.214025 0.971797 0.000000 5.252399 3.942968 3.946692 6.412806 6.372817 5.624617 3.203587 7.421488 7.355794 3.182816 2.213863 0.971797 1.542209 0.000000 2.834612 2.518045 1.490164 1.486162 2.479026 3.928292 3.507014 2.212779 3.480507 2.358298 3.267139 4.737466 5.353467 5.353158 0.000000 3.633173 3.251449 2.119190 2.138885 3.224100 4.702712 4.156083 2.553900 4.146936 2.611576 3.562535 5.071226 5.529442 5.765219 1.109135 0.000000 3.631638 3.250186 2.118882 2.138411 3.222876 4.700993 4.154839 2.553954 4.145711 2.612322 3.562761 5.070993 5.765687 5.528615 1.109204 1.731473 0.000000 C6H9O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;15;10;12;6;7;8;9;11;13;14;16;17/rA:17nC0C0C0C0C0H0H0H0H0O0H0O0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1319,1.511,.0001;-.1187,.9231,.0003;-.2111,-.4855,0;2.3161,-.59,-.0003;2.3595,.766,-.0002;1.1904,2.6032,.0002;-1.0308,1.5217,.0004;3.2311,-1.187,-.0004;3.3087,1.3028,-.0005;-1.3287,-1.1381,-.0004;-2.1485,-.5343,-.0003;-3.3689,.4562,0;-3.9598,.4789,-.7711;-3.9599,.4781,.7711;1.0224,-1.3215,.0003;.9747,-2.0143,-.8645;.9751,-2.0122,.867; 4.1931306 1.1629806 0.9194361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;15;10;12;6;7;8;9;11;13;14;16;17/rA:17nC0C0C0C0C0H0H0H0H0O0H0O0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1814,1.5132,-.0003;-.0737,.9527,-.0001;-.1933,-.444,.0002;2.3208,-.5963,.0001;2.3883,.7494,-.0002;1.2606,2.5932,-.0005;-.9607,1.5699,-.0002;3.2147,-1.205,.0002;3.3377,1.2637,-.0004;-1.3206,-1.0756,.0003;-2.1403,-.4893,.0002;-3.4708,.4069,0;-4.0494,.395,-.7717;-4.0493,.3947,.7718;1.0187,-1.301,.0005;.9596,-1.9852,-.8577;.9597,-1.9843,.8593; 0.000000 1.374484 0.000000 2.391688 1.401801 0.000000 2.397501 2.851774 2.518685 0.000000 1.428272 2.470304 2.844060 1.347366 0.000000 1.082975 2.114624 3.367284 3.361098 2.161338 0.000000 2.142802 1.080611 2.155108 3.931941 3.447995 2.445696 0.000000 3.394533 3.933061 3.491948 1.081505 2.121937 4.271421 5.013359 0.000000 2.170763 3.425553 3.922319 2.119865 1.079833 2.466201 4.309323 2.471766 0.000000 3.600213 2.380936 1.292177 3.672779 4.133556 4.485867 2.669841 4.537153 5.212732 0.000000 3.878533 2.519954 1.947488 4.462320 4.694883 4.589972 2.373077 5.402595 5.751663 1.007788 0.000000 4.781838 3.440656 3.386090 5.877755 5.869015 5.212082 2.766390 6.877025 6.862195 2.611690 1.604148 0.000000 5.404290 4.088149 4.021074 6.492856 6.493405 5.798563 3.393495 7.478153 7.477935 3.194498 2.241075 0.964608 0.000000 5.404310 4.088104 4.020828 6.492670 6.493348 5.798695 3.393569 7.477938 7.477930 3.194127 2.240745 0.964610 1.543458 0.000000 2.818864 2.504499 1.484435 1.480507 2.465709 3.901745 3.487128 2.198063 3.457680 2.350177 3.261635 4.803377 5.399856 5.399533 0.000000 3.608728 3.230237 2.107267 2.125473 3.202237 4.667706 4.130553 2.535759 4.116536 2.600568 3.547266 5.107438 5.546419 5.779954 1.099090 0.000000 3.608387 3.229954 2.107187 2.125378 3.201973 4.667326 4.130269 2.535798 4.116277 2.600698 3.547303 5.107414 5.780363 5.545950 1.099107 1.716967 0.000000 C6H9O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;15;10;12;6;7;8;9;11;13;14;16;17/rA:17nC0C0C0C0C0H0H0H0H0O0H0O0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1926,1.4963,0;-.0669,.9459,.0001;-.1978,-.4497,0;2.3149,-.6223,-.0001;2.3933,.7228,-.0001;1.2805,2.5757,.0001;-.949,1.5702,.0001;3.2039,-1.2382,-.0001;3.3469,1.2294,-.0001;-1.3302,-1.0722,0;-2.1451,-.4793,0;-3.4683,.4276,0;-4.047,.4205,-.7717;-4.0469,.4198,.7717;1.0073,-1.3165,.0001;.9426,-2,-.8582;.9427,-1.9995,.8587; 4.3351474 1.1233989 0.9007395 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= 665 665 665 665 665 MxSgAt= 17 MxSgA2= 17. 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= 575 RedAO= T EigKep= 1.13D-06 NBF= 575 NBsUse= 575 1.00D-06 EigRej= -1.00D+00 NBFU= 575 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= 665 665 665 665 665 MxSgAt= 17 MxSgA2= 17. 1 -0.0000 -6.85178728e-01 2.86687737e-01 5.31730081e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 6 1 1 1 1 8 1 8 1 1 6 1 1 -0.001616831 0.000378838 0.000007374 0.000709630 -0.000786030 -0.000003930 0.002623356 0.002993500 -0.000006383 0.003021682 0.004255050 0.000001516 0.000445066 -0.003426917 -0.000004880 -0.000307331 -0.007169070 -0.000002601 0.006638014 -0.003305472 -0.000001791 -0.006189156 0.004005901 0.000000678 -0.006249808 -0.003567891 0.000001389 -0.001271409 0.006083248 0.000011943 0.004157797 -0.004027826 -0.000006054 -0.011786437 0.000936349 0.000003625 0.004691077 -0.000289477 0.003764432 0.004689237 -0.000282489 -0.003765660 -0.000229237 -0.003631920 0.000017029 0.000342421 0.003927050 0.004645638 0.000331929 0.003907157 -0.004662325 0.011786437 0.003551968 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 open 1 1 1 -384.405152192101 -384.405153036423 -0.000000844322 -384.405153001415 0.000000035008 -384.405153072847 -0.000000071432 -384.405153074719 -0.000000001872 -384.405153075266 -0.000000000548 -384.405153075281 -0.000000000014 -384.405153075 7 -0.0000 3.820592351382e+02 -1.600488375308e+03 4.768863364953e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4830934616 LenY= 4830491726 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. -0.0000 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT78547.800S 2024-04-30T16:28:03.000 -6.02067516e-01 2.32585562e-01 1.28287759e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -384.4051531 0. 0. 0. 5.201E-9 2.842E-5 C01 [X(C6H9O2)] -0.6057393 0.222848 0.000029 0.000024826 -0.000029106 0.000000124 -0.000010213 0.000018953 -0.000000446 0.000012806 0.000016303 -0.000000450 -0.000028680 -0.000055572 -0.000000713 -0.000007194 0.000040254 -0.000000504 0.000000598 0.000023689 -0.000000031 -0.000020639 -0.000000061 -0.000000130 0.000022228 -0.000004598 0.000000490 0.000016395 0.000009088 0.000000009 0.000016439 -0.000043923 0.000002195 -0.000025534 0.000033062 -0.000006477 0.000112146 -0.000052255 0.000008026 -0.000059242 0.000018454 -0.000016374 -0.000063500 0.000023091 0.000013168 0.000019205 0.000041868 0.000004052 -0.000004718 -0.000019032 -0.000011669 -0.000004922 -0.000020213 0.000008731 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;15;10;12;6;7;8;9;11;13;14;16;17/rA:17nC0C0C0C0C0H0H0H0H0O0H0O0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1814,1.5132,-.0003;-.0737,.9527,-.0001;-.1933,-.444,.0002;2.3208,-.5963,.0001;2.3883,.7494,-.0002;1.2606,2.5932,-.0005;-.9607,1.5699,-.0002;3.2147,-1.205,.0002;3.3377,1.2637,-.0004;-1.3206,-1.0756,.0003;-2.1403,-.4893,.0002;-3.4708,.4069,0;-4.0494,.395,-.7717;-4.0493,.3947,.7718;1.0187,-1.301,.0005;.9596,-1.9852,-.8577;.9597,-1.9843,.8593; Gaussian 16 GINC-C5-20 SVERRLO Title Card Required ES64L-G16RevC.01 45 C1[X(C6H9O2)] UB3LYP Aug-CC-pVTZ Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/Aug-CC-pVTZFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;15;10;12;6;7;8;9;11;13;14;16;17/rA:17nC0C0C0C0C0H0H0H0H0O0H0O0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1814,1.5132,-.0003;-.0737,.9527,-.0001;-.1933,-.444,.0002;2.3208,-.5963,.0001;2.3883,.7494,-.0002;1.2606,2.5932,-.0005;-.9607,1.5699,-.0002;3.2147,-1.205,.0002;3.3377,1.2637,-.0004;-1.3206,-1.0756,.0003;-2.1403,-.4893,.0002;-3.4708,.4069,0;-4.0494,.395,-.7717;-4.0493,.3947,.7718;1.0187,-1.301,.0005;.9596,-1.9852,-.8577;.9597,-1.9843,.8593; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 1 1 1 1 16 1 16 1 1 12 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 0 0 0 0 0 1 1 1 1 0 1 0 1 1 0 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Structure from the checkpoint file: "phenol-o-H+_H2O_2.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 3 4 4 4 5 10 11 12 12 15 15 2 5 6 3 7 10 15 5 8 15 9 11 12 13 14 16 17 1.3745 1.4283 1.083 1.4018 1.0806 1.2922 1.4844 1.3474 1.0815 1.4805 1.0798 1.0078 1.6041 0.9646 0.9646 1.0991 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 10 5 5 8 1 1 4 3 11 11 13 3 3 3 4 4 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 12 12 12 15 15 15 15 15 15 5 6 6 3 7 7 10 15 15 8 15 15 4 9 9 11 13 14 14 4 16 17 16 17 17 123.6083 118.2607 118.131 118.961 121.1062 119.9328 124.158 120.367 115.475 121.3805 121.296 117.3235 119.4557 119.229 121.3153 115.1615 119.388 119.3565 106.2685 116.3121 108.3824 108.3751 110.0873 110.0787 102.719 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 10 10 11 11 12 12 1 1 -1 -2 181.6138 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9988 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 5 5 6 6 2 2 6 6 1 1 7 7 2 15 2 2 2 10 10 10 8 8 15 15 5 5 5 8 8 8 3 3 11 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 10 10 12 2 2 2 2 5 5 5 5 3 3 3 3 10 10 15 15 15 15 15 15 5 5 5 5 15 15 15 15 15 15 12 12 13 3 7 3 7 4 9 4 9 10 15 10 15 11 11 4 16 17 4 16 17 1 9 1 9 3 16 17 3 16 17 13 14 14 -0.0002 -179.9979 179.9989 0.0011 -0.002 179.9978 179.999 -0.0012 -179.9951 0.0066 0.0027 -179.9956 -0.001 179.9973 -0.0105 -124.6268 124.5883 179.9911 55.3748 -55.4101 -179.9996 0.0006 -0.0025 179.9977 0.0084 123.7487 -123.7148 -179.9943 -56.254 56.2825 113.6651 -113.6867 138.6308 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00180 0.00200 0.00494 0.01095 0.01402 0.01777 0.01797 0.01994 0.02120 0.02314 0.02323 0.02801 0.02957 0.03266 0.03376 0.03628 0.04233 0.08019 0.09523 0.10290 0.11160 0.11415 0.12255 0.12710 0.16433 0.18021 0.18657 0.21094 0.22982 0.28982 0.30070 0.31750 0.32993 0.33932 0.35766 0.35985 0.36145 0.36280 0.38646 0.39913 0.47699 0.52259 0.52537 0.54226 0.59495 Angle between quadratic step and forces= 71.80 degrees. 1 2 0.00053686 0.00000095 0.00000133 0.00000089 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 A27 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 2.59740 2.69904 2.04653 2.64902 2.04206 2.44186 2.80517 2.54615 2.04375 2.79775 2.04059 1.90444 3.03140 1.82285 1.82285 2.07698 2.07701 2.15737 2.06404 2.06178 2.07626 2.11370 2.09322 2.16697 2.10080 2.01542 2.11849 2.11701 2.04768 2.08489 2.08094 2.11735 2.00995 2.08371 2.08316 1.85473 2.03003 1.89163 1.89150 1.92139 1.92124 1.79279 3.16976 3.14157 -0.00000 -3.14156 3.14157 0.00002 -0.00003 3.14155 3.14158 -0.00002 -3.14151 0.00012 0.00005 -3.14152 -0.00002 3.14155 -0.00018 -2.17515 2.17448 3.14144 0.96647 -0.96709 -3.14159 0.00001 -0.00004 3.14155 0.00015 2.15982 -2.15923 -3.14149 -0.98182 0.98232 1.98383 -1.98421 2.41956 0.00003 0.00000 0.00002 0.00002 0.00002 0.00003 0.00001 0.00005 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00005 0.00005 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00005 0.00001 -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 0.00001 -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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00007 0.00002 0.00004 0.00005 0.00002 0.00010 0.00006 -0.00007 0.00005 0.00002 0.00000 0.00009 0.00008 0.00009 0.00005 0.00005 -0.00003 -0.00002 -0.00008 0.00014 -0.00006 0.00007 0.00003 -0.00009 -0.00007 -0.00005 0.00012 0.00000 0.00000 -0.00000 0.00005 0.00158 0.00213 -0.00030 0.00005 -0.00008 0.00004 -0.00001 0.00014 -0.00017 0.00017 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00003 0.00004 0.00002 0.00002 -0.00008 -0.00012 -0.00005 -0.00008 0.00002 0.00005 0.00018 0.00023 0.00044 0.00016 0.00020 0.00042 -0.00001 -0.00001 0.00004 0.00004 -0.00015 -0.00023 -0.00036 -0.00010 -0.00018 -0.00031 -0.00191 0.00229 0.00472 0.00006 -0.00001 0.00007 0.00002 0.00004 0.00005 0.00002 0.00010 0.00006 -0.00007 0.00005 0.00002 0.00000 0.00009 0.00008 0.00009 0.00005 0.00005 -0.00003 -0.00002 -0.00008 0.00014 -0.00006 0.00007 0.00003 -0.00009 -0.00007 -0.00005 0.00012 0.00000 0.00000 -0.00000 0.00005 0.00158 0.00213 -0.00031 0.00005 -0.00008 0.00004 -0.00001 0.00014 -0.00017 0.00018 0.00002 0.00000 -0.00004 0.00002 -0.00002 0.00003 0.00004 0.00002 0.00002 -0.00008 -0.00012 -0.00005 -0.00008 0.00002 0.00005 0.00018 0.00023 0.00044 0.00016 0.00020 0.00042 -0.00001 -0.00001 0.00004 0.00004 -0.00015 -0.00023 -0.00036 -0.00010 -0.00018 -0.00031 -0.00191 0.00229 0.00472 2.59746 2.69903 2.04660 2.64904 2.04210 2.44191 2.80520 2.54626 2.04380 2.79768 2.04064 1.90447 3.03140 1.82293 1.82293 2.07707 2.07707 2.15742 2.06401 2.06176 2.07618 2.11384 2.09316 2.16703 2.10083 2.01533 2.11842 2.11696 2.04780 2.08490 2.08094 2.11735 2.00999 2.08529 2.08530 1.85443 2.03008 1.89155 1.89155 1.92138 1.92138 1.79262 3.16993 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00000 3.14159 -0.00000 -2.17492 2.17492 3.14159 0.96667 -0.96667 3.14159 0.00000 -0.00000 3.14159 0.00000 2.15959 -2.15959 -3.14159 -0.98200 0.98200 1.98192 -1.98192 2.42429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000016 0.002928 0.000536 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.386280e-07 Aug-CC-pVTZ (5D, 7F) 0.10000e-02 0.10000e-05 F 665 A 575 A 575 819 665 30 30 357.1376505988 17 17 17 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= 4 0.000000 1.374484 0.000000 2.391688 1.401801 0.000000 2.397501 2.851774 2.518685 0.000000 1.428272 2.470304 2.844060 1.347366 0.000000 1.082975 2.114624 3.367284 3.361098 2.161338 0.000000 2.142802 1.080611 2.155108 3.931941 3.447995 2.445696 0.000000 3.394533 3.933061 3.491948 1.081505 2.121937 4.271421 5.013359 0.000000 2.170763 3.425553 3.922319 2.119865 1.079833 2.466201 4.309323 2.471766 0.000000 3.600213 2.380936 1.292177 3.672779 4.133556 4.485867 2.669841 4.537153 5.212732 0.000000 3.878533 2.519954 1.947488 4.462320 4.694883 4.589972 2.373077 5.402595 5.751663 1.007788 0.000000 4.781838 3.440656 3.386090 5.877755 5.869015 5.212082 2.766390 6.877025 6.862195 2.611690 1.604148 0.000000 5.404290 4.088149 4.021074 6.492856 6.493405 5.798563 3.393495 7.478153 7.477935 3.194498 2.241075 0.964608 0.000000 5.404310 4.088104 4.020828 6.492670 6.493348 5.798695 3.393569 7.477938 7.477930 3.194127 2.240745 0.964610 1.543458 0.000000 2.818864 2.504499 1.484435 1.480507 2.465709 3.901745 3.487128 2.198063 3.457680 2.350177 3.261635 4.803377 5.399856 5.399533 0.000000 3.608728 3.230237 2.107267 2.125473 3.202237 4.667706 4.130553 2.535759 4.116536 2.600568 3.547266 5.107438 5.546419 5.779954 1.099090 0.000000 3.608387 3.229954 2.107187 2.125378 3.201973 4.667326 4.130269 2.535798 4.116277 2.600698 3.547303 5.107414 5.780363 5.545950 1.099107 1.716967 0.000000 C6H9O2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;5;15;10;12;6;7;8;9;11;13;14;16;17/rA:17nC0C0C0C0C0H0H0H0H0O0H0O0H0H0C0H0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1926,1.4963,0;-.0669,.9459,.0001;-.1978,-.4497,0;2.3149,-.6223,-.0001;2.3933,.7228,-.0001;1.2805,2.5757,.0001;-.949,1.5702,.0001;3.2039,-1.2382,-.0001;3.3469,1.2294,-.0001;-1.3302,-1.0722,0;-2.1451,-.4793,0;-3.4683,.4276,0;-4.047,.4205,-.7717;-4.0469,.4198,.7717;1.0073,-1.3165,.0001;.9426,-2,-.8582;.9427,-1.9995,.8587; 4.3351474 1.1233989 0.9007395 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= 575 RedAO= T EigKep= 1.13D-06 NBF= 575 NBsUse= 575 1.00D-06 EigRej= -1.00D+00 NBFU= 575 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= 665 665 665 665 665 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -384.405153075289 -384.405153075 1 -0.0000 3.820592359612e+02 -1.600488360802e+03 4.768863211667e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4830934616 LenY= 4830491726 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. -0.0000 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5298 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4831838208 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 380. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 960000000 NMat= 51 IRICut= 127 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0 NMat0= 51 NMatS0= 51 NMatT0= 0 NMatD0= 51 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 94.67% of shell-pairs survive, threshold= 0.20 IRatSp=95. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.06D-14 1.85D-09 XBig12= 2.91D+02 9.86D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.06D-14 1.85D-09 XBig12= 6.49D+01 1.18D+00. 51 vectors produced by pass 2 Test12= 6.06D-14 1.85D-09 XBig12= 5.25D-01 8.89D-02. 51 vectors produced by pass 3 Test12= 6.06D-14 1.85D-09 XBig12= 2.16D-03 3.96D-03. 51 vectors produced by pass 4 Test12= 6.06D-14 1.85D-09 XBig12= 4.48D-06 1.79D-04. 48 vectors produced by pass 5 Test12= 6.06D-14 1.85D-09 XBig12= 6.40D-09 5.00D-06. 11 vectors produced by pass 6 Test12= 6.06D-14 1.85D-09 XBig12= 8.65D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 6.06D-14 1.85D-09 XBig12= 8.72D-15 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 317 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT63060.700S 2024-04-30T17:21:14.000 -6.02063669e-01 2.32586185e-01 1.28295404e-04 1.07144648e+02 2.38311165e+00 8.57189582e+01 -7.57732968e-04 -2.80134998e-04 4.98169697e+01 -5.9510 -2.6161 -1.6724 -0.0006 -0.0003 -0.0002 69.3355 81.2659 126.8083 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 69.3352 81.2658 126.8082 151.8822 237.8672 269.1435 356.8353 391.2797 447.2894 471.7530 512.6191 521.6369 603.3501 745.1756 799.1744 843.8456 934.2260 950.3161 985.2813 1025.1825 1030.7045 1058.2719 1110.2182 1188.0261 1197.7136 1201.0801 1264.8240 1343.4665 1354.5982 1399.8953 1461.9670 1470.0959 1544.3372 1571.2333 1644.6243 1669.5847 2982.9334 3000.7004 3008.4657 3179.8530 3193.0820 3202.5643 3212.7711 3770.7526 3857.6361 3.9868 4.7865 1.7957 1.1833 4.6825 2.2391 1.2427 1.1407 2.4512 4.4062 7.3017 1.9713 6.3186 1.3444 4.8827 1.4999 1.9297 4.9927 2.2183 1.3239 1.9982 1.4229 1.0693 1.1547 1.1923 1.1018 1.5410 1.1849 1.6881 1.4643 1.8872 3.2966 3.3036 3.8478 1.0906 5.1606 1.0733 1.0660 1.0920 1.0903 1.0899 1.0942 1.0977 1.0442 1.0835 0.0113 0.0186 0.0170 0.0161 0.1561 0.0956 0.0932 0.1029 0.2889 0.5777 1.1305 0.3160 1.3552 0.4399 1.8374 0.6293 0.9923 2.6566 1.2688 0.8198 1.2507 0.9389 0.7765 0.9602 1.0077 0.9365 1.4525 1.2601 1.8251 1.6907 2.3765 4.1977 4.6421 5.5969 1.7381 8.4755 5.6266 5.6553 5.8232 6.4952 6.5471 6.6124 6.6755 8.7475 9.4999 2.9791 2.3599 0.0424 33.7210 37.4029 0.5437 205.6492 12.2799 0.0328 17.8674 3.3469 13.9507 3.7662 41.1281 12.0018 6.6974 2.6971 9.3922 6.2692 4.9232 0.7714 1.6959 92.7863 0.1283 27.5098 27.4876 7.2463 52.6069 20.0283 158.8008 276.8200 231.2367 285.3904 32.5681 51.8295 116.8050 2069.0542 382.9717 11.5447 0.7305 1.2111 4.3214 0.8869 58.5569 146.6779 0.00 0.00 -0.09 0.00 0.00 -0.23 -0.00 0.00 -0.14 0.00 -0.00 0.20 0.00 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