Gaussian 16 GINC-C1-15 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;13;16;8;10;5;6;7;9;11;12;14;15;17/rA:17nC0C0C0C0H0H0H0O0H0O0H0H0C0H0H0C0H0/rB:;;;;;;;;;;;;;;;;/rC:1.0893,1.5387,.0001;-.1305,.8305,.0002;-.212,-.5917,.0001;2.2805,.8528,-.0001;1.0691,2.6296,.0002;-1.0731,1.3877,.0003;3.2389,1.3765,-.0001;-1.3624,-1.2549,.0003;-2.1455,-.6393,-.0001;-3.3478,.5283,-.0002;-3.9417,.5658,-.7683;-3.9417,.5649,.7678;2.2775,-.6139,-.0002;2.8952,-.9836,-.8525;2.8947,-.9833,.8527;.9834,-1.3016,-.0002;.9561,-2.394,-.0004; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/jobs/11270867/Gau-3856838.inp" -scrdir="/cluster/work/jobs/11270867/" LindaWorkers=c1-15-ib NProcShared=20 mem=36GB chk=phenol-m-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 1 1 1 16 1 16 1 1 12 1 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 0 0 0 0 1 1 1 0 1 0 1 1 0 1 1 0 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 8 9 10 10 13 13 13 16 2 4 5 3 6 8 16 7 13 9 10 11 12 14 15 16 17 1.4106 1.3745 1.0911 1.4245 1.0949 1.3279 1.3903 1.0922 1.4667 0.9961 1.6759 0.9716 0.9716 1.1157 1.1157 1.4655 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 3 2 2 8 1 1 7 3 9 9 11 4 4 4 14 14 15 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 8 10 10 10 13 13 13 13 13 13 16 16 16 4 5 5 3 6 6 8 16 16 7 13 13 9 11 12 12 14 15 16 15 16 16 13 17 17 119.9275 119.0779 120.9947 123.4145 119.2725 117.313 123.2362 117.4279 119.3358 121.4118 119.8191 118.7691 111.8704 117.7413 117.6906 104.4653 109.2864 109.268 118.1036 99.6737 109.4742 109.4548 121.3074 119.2743 119.4183 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 10 10 1 1 -1 -2 174.0067 estimate D2E/DX2|estimate D2E/DX2 180.0231 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 4 4 5 5 2 2 5 5 1 1 6 6 2 16 2 2 8 8 1 1 1 7 7 7 3 3 9 4 4 14 14 15 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 10 13 13 13 13 13 13 2 2 2 2 4 4 4 4 3 3 3 3 8 8 16 16 16 16 13 13 13 13 13 13 10 10 11 16 16 16 16 16 16 3 6 3 6 7 13 7 13 8 16 8 16 9 9 13 17 13 17 14 15 16 14 15 16 11 12 12 3 17 3 17 3 17 0.004 -179.9967 -179.9958 0.0035 -179.9992 -0.003 0.0007 179.9969 179.9927 -0.0098 -0.0066 179.9909 0.0395 -179.9581 0.0145 -179.9906 -179.9878 0.0071 125.9724 -125.9132 0.0077 -54.0313 54.0831 -179.9961 115.6478 -115.7074 132.6806 -0.0138 179.9913 -125.8873 54.1178 125.8163 -54.1786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 819 665 355.9522691486 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= 1.18D-06 NBF= 575 NBsUse= 575 1.00D-06 EigRej= -1.00D+00 NBFU= 575 Berny optimization. local minimum Step number 11 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00946 0.01296 0.01586 0.01705 0.01802 0.01917 0.01991 0.02087 0.02159 0.02230 0.02699 0.03073 0.04159 0.04618 0.06717 0.11195 0.12153 0.12274 0.15640 0.15779 0.16004 0.16011 0.16020 0.19816 0.21805 0.21981 0.23290 0.25872 0.32005 0.32080 0.34315 0.34482 0.34547 0.34638 0.35619 0.36916 0.41239 0.42615 0.44784 0.48111 0.51883 0.53053 0.54917 0.59950 -3.71606748e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.65114 2.58035 2.04196 2.67536 2.04874 2.51019 2.60767 2.04332 2.75944 1.86806 3.21826 1.82248 1.82248 2.08998 2.09000 2.75816 2.04453 2.09228 2.07914 2.11176 2.15292 2.07415 2.05612 2.14939 2.05363 2.08017 2.11929 2.09310 2.07080 1.98475 2.06293 2.06192 1.84574 1.90727 1.90718 2.05916 1.74129 1.91113 1.91106 2.11528 2.08732 2.08058 3.12319 3.14181 -0.00002 3.14158 3.14157 -0.00001 -3.14159 -0.00002 0.00000 3.14157 -3.14158 0.00002 0.00001 -3.14158 0.00008 -3.14152 0.00001 3.14158 -3.14158 -0.00000 2.19730 -2.19702 0.00005 -0.94431 0.94455 -3.14156 2.00786 -2.00855 2.35638 -0.00004 3.14157 -2.19542 0.94620 2.19514 -0.94643 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 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 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00007 0.00004 0.00001 0.00001 -0.00002 0.00049 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00006 0.00000 -0.00007 -0.00001 -0.00001 0.00002 0.00010 0.00023 0.00028 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00003 -0.00042 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00037 0.00032 0.00060 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00043 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00001 -0.00004 0.00005 0.00001 -0.00001 0.00001 -0.00009 0.00008 0.00015 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00020 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00009 0.00030 0.00030 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00010 0.00006 0.00000 0.00001 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00031 0.00042 -0.00001 0.00001 0.00003 0.00000 -0.00003 -0.00002 -0.00001 0.00003 -0.00007 0.00004 -0.00022 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00001 -0.00029 0.00062 0.00090 0.00001 0.00000 0.00001 -0.00000 0.00005 0.00005 2.65115 2.58035 2.04197 2.67535 2.04875 2.51009 2.60774 2.04332 2.75945 1.86804 3.21832 1.82248 1.82248 2.08999 2.09001 2.75813 2.04455 2.09230 2.07912 2.11176 2.15292 2.07413 2.05613 2.14944 2.05359 2.08015 2.11928 2.09308 2.07083 1.98476 2.06324 2.06234 1.84572 1.90728 1.90721 2.05917 1.74126 1.91112 1.91106 2.11531 2.08726 2.08062 3.12297 3.14179 -0.00000 3.14157 3.14159 -0.00002 3.14159 -0.00002 -0.00000 3.14157 -3.14159 0.00001 0.00002 -3.14157 0.00009 -3.14151 0.00001 3.14159 -3.14158 0.00000 2.19728 -2.19706 0.00004 -0.94433 0.94451 -3.14157 2.00757 -2.00794 2.35728 -0.00003 3.14157 -2.19541 0.94620 2.19519 -0.94639 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.001130 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.858867e-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 8 9 10 10 13 13 13 16 2 4 5 3 6 8 16 7 13 9 10 11 12 14 15 16 17 1.4029 1.3655 1.0806 1.4157 1.0841 1.3283 1.3799 1.0813 1.4602 0.9885 1.703 0.9644 0.9644 1.106 1.106 1.4596 1.0819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 1 3 2 2 8 1 1 7 3 9 9 11 4 4 4 14 14 15 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 8 10 10 10 13 13 13 13 13 13 16 16 16 4 5 5 3 6 6 8 16 16 7 13 13 9 11 12 12 14 15 16 15 16 16 13 17 17 119.8789 119.1259 120.9952 123.3532 118.8398 117.807 123.1509 117.6643 119.1848 121.4263 119.9255 118.6482 113.7177 118.1974 118.139 105.7528 109.2785 109.2734 117.9814 99.7685 109.4998 109.4958 121.1967 119.5946 119.2087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 10 1 -1 178.9456 -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 4 4 5 5 2 2 5 5 1 1 6 6 2 16 2 2 8 8 1 1 1 7 7 7 3 3 9 4 4 14 14 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 10 13 13 13 13 13 2 2 2 2 4 4 4 4 3 3 3 3 8 8 16 16 16 16 13 13 13 13 13 13 10 10 11 16 16 16 16 16 3 6 3 6 7 13 7 13 8 16 8 16 9 9 13 17 13 17 14 15 16 14 15 16 11 12 12 3 17 3 17 3 -0.001 179.9995 179.999 -0.0004 180.0001 -0.0012 0.0 179.9988 -179.9991 0.0014 0.0003 -179.9992 0.0047 -179.9958 0.0005 179.9993 -179.999 -0.0002 125.8962 -125.8802 0.0029 -54.105 54.1186 -179.9983 115.0419 -115.0816 135.0104 -0.0026 179.9986 -125.788 54.2132 125.7721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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;13;16;8;10;5;6;7;9;11;12;14;15;17/rA:17nC0C0C0C0H0H0H0O0H0O0H0H0C0H0H0C0H0/rB:;;;;;;;;;;;;;;;;/rC:1.0893,1.5387,.0001;-.1305,.8305,.0002;-.212,-.5917,.0001;2.2805,.8528,-.0001;1.0691,2.6296,.0002;-1.0731,1.3877,.0003;3.2389,1.3765,-.0001;-1.3624,-1.2549,.0003;-2.1455,-.6393,-.0001;-3.3478,.5283,-.0002;-3.9417,.5658,-.7683;-3.9417,.5649,.7678;2.2775,-.6139,-.0002;2.8952,-.9836,-.8525;2.8947,-.9833,.8527;.9834,-1.3016,-.0002;.9561,-2.394,-.0004; 0.000000 1.410553 0.000000 2.496416 1.424543 0.000000 1.374526 2.411134 2.880794 0.000000 1.091147 2.162471 3.466783 2.150488 0.000000 2.167702 1.094940 2.158619 3.395982 2.476234 0.000000 2.155723 3.413446 3.972759 1.092215 2.505669 4.312064 0.000000 3.716875 2.422034 1.327903 4.208694 4.582807 2.658345 5.300651 0.000000 3.899740 2.494077 1.934147 4.670755 4.584778 2.293195 5.749442 0.996078 0.000000 4.550670 3.231371 3.329818 5.637589 4.891281 2.431571 6.641090 2.668573 1.675912 0.000000 5.181480 3.896816 3.980091 6.275957 5.473394 3.081343 7.266939 3.249349 2.295336 0.971594 0.000000 5.181543 3.896713 3.979677 6.275952 5.473606 3.081334 7.267007 3.248565 2.294783 0.971598 1.536101 0.000000 2.458724 2.808014 2.489594 1.466656 3.461301 3.902939 2.210418 3.695973 4.423131 5.740071 6.376532 6.376332 0.000000 3.217133 3.629470 3.245786 2.115815 4.137269 4.700812 2.532715 4.350697 5.123890 6.479732 7.010772 7.194874 1.115658 0.000000 3.216646 3.628868 3.245226 2.115620 4.136781 4.700172 2.532740 4.350089 5.123412 6.479238 7.194662 7.009966 1.115710 1.705236 0.000000 2.842287 2.405558 1.390263 2.514739 3.932208 3.385488 3.501417 2.346296 3.198256 4.701867 5.322940 5.322596 1.465532 2.117229 2.117022 0.000000 3.934938 3.402652 2.147686 3.506495 5.024914 4.291711 4.407722 2.583269 3.563589 5.202234 5.773967 5.773528 2.216971 2.544702 2.544758 1.092710 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;13;16;8;10;5;6;7;9;11;12;14;15;17/rA:17nC0C0C0C0H0H0H0O0H0O0H0H0C0H0H0C0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.0893,1.5387,-.0001;.1305,.8305,-.0002;.212,-.5917,-.0001;-2.2805,.8528,.0001;-1.0691,2.6296,-.0002;1.0731,1.3877,-.0003;-3.2389,1.3765,.0001;1.3624,-1.2549,-.0003;2.1455,-.6393,.0001;3.3478,.5283,.0002;3.9417,.5658,.7683;3.9417,.5649,-.7678;-2.2775,-.6139,.0002;-2.8952,-.9836,.8525;-2.8947,-.9833,-.8527;-.9834,-1.3016,.0002;-.9561,-2.394,.0004; 4.0025222 1.1764102 0.9179518 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;13;16;8;10;5;6;7;9;11;12;14;15;17/rA:17nC0C0C0C0H0H0H0O0H0O0H0H0C0H0H0C0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1459,1.5452,0;-.0812,.8651,-.0001;-.1887,-.5465,-.0001;2.3148,.8394,0;1.1483,2.6257,0;-.999,1.4422,-.0001;3.2743,1.3378,.0001;-1.3528,-1.1863,-.0002;-2.1372,-.5847,-.0003;-3.4692,.4764,-.0001;-4.0514,.4771,-.7689;-4.0512,.4758,.769;2.2842,-.6205,0;2.8885,-.9984,-.8456;2.8883,-.9983,.8459;.9812,-1.2782,-.0001;.9354,-2.3592,-.0001; 0.000000 1.402922 0.000000 2.481228 1.415738 0.000000 1.365461 2.396101 2.861524 0.000000 1.080561 2.147444 3.442539 2.133477 0.000000 2.147296 1.084144 2.147485 3.368117 2.451822 0.000000 2.138523 3.388640 3.942524 1.081276 2.485695 4.274546 0.000000 3.701999 2.413617 1.328333 4.189853 4.559361 2.652305 5.270848 0.000000 3.913462 2.515801 1.948848 4.674209 4.593671 2.324704 5.742889 0.988534 0.000000 4.737237 3.410259 3.436285 5.795375 5.093258 2.652370 6.798336 2.691456 1.703028 0.000000 5.361340 4.062568 4.069306 6.422693 5.678489 3.292449 7.416108 3.261968 2.320027 0.964413 0.000000 5.361347 4.062460 4.068765 6.422495 5.678742 3.292633 7.415981 3.261164 2.319392 0.964415 1.537923 0.000000 2.446663 2.793257 2.474060 1.460232 3.439272 3.877401 2.194400 3.680794 4.421571 5.857082 6.475833 6.475339 0.000000 3.197170 3.606532 3.223168 2.102816 4.108289 4.667380 2.514346 4.328907 5.113127 6.581143 7.095509 7.275965 1.105968 0.000000 3.197036 3.606371 3.223047 2.102760 4.108152 4.667200 2.514347 4.328790 5.113007 6.580933 7.276286 7.094698 1.105979 1.691574 0.000000 2.828195 2.392192 1.379922 2.502502 3.907531 3.364821 3.478761 2.335871 3.194624 4.783863 5.385155 5.384495 1.459555 2.105026 2.104984 0.000000 3.910017 3.380749 2.132925 3.483282 4.989451 4.265270 4.374696 2.571310 3.548203 5.238468 5.788281 5.787428 2.200467 2.526119 2.526136 1.081921 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;13;16;8;10;5;6;7;9;11;12;14;15;17/rA:17nC0C0C0C0H0H0H0O0H0O0H0H0C0H0H0C0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.1567,1.5271,0;.0756,.8565,0;.1939,-.5543,.0001;-2.3201,.8123,-.0001;-1.1674,2.6076,-.0001;.9889,1.4406,0;-3.2835,1.3034,-.0001;1.3629,-1.1852,.0001;2.1426,-.5776,.0002;3.4665,.4938,0;4.0486,.4989,.7689;4.0484,.4976,-.769;-2.2784,-.6473,-.0001;-2.8798,-1.0298,.8456;-2.8796,-1.0297,-.846;-.9704,-1.295,0;-.9163,-2.3755,0; 4.1502411 1.1284927 0.8955240 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= 1.14D-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 -2.95528885e-01 6.27351623e-01 1.78806668e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 1 1 1 8 1 8 1 1 6 1 1 6 1 0.001764694 -0.000913826 -0.000001858 -0.000810787 -0.000218632 0.000002489 0.010342412 0.001179614 -0.000006645 -0.002148090 0.003284414 0.000000873 0.000190816 -0.007139810 -0.000002309 0.007035130 -0.002962500 0.000001005 -0.006450128 -0.003602672 0.000001302 -0.003232779 0.005406857 -0.000013625 0.003735588 -0.004430365 0.000008948 -0.011950719 0.001050330 0.000005702 0.004710230 -0.000326583 0.003735991 0.004707746 -0.000316779 -0.003740114 0.002769762 -0.001601104 0.000011189 -0.003296991 0.001996370 0.004253144 -0.003292002 0.001997023 -0.004262350 -0.004731500 -0.000538794 0.000002847 0.000656619 0.007136456 0.000003411 0.011950719 0.003789001 (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 -0.0000 open 1 1 1 -384.379737104834 -384.379738309652 -0.000001204817 -384.379738276170 0.000000033482 -384.379738333847 -0.000000057677 -384.379738348652 -0.000000014804 -384.379738350656 -0.000000002004 -384.379738350666 -0.000000000010 -384.379738351 7 -0.0000 3.820366155673e+02 -1.597725246103e+03 4.756247698168e+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) PT73561.200S 2024-04-30T16:24:20.000 -3.96027972e-01 5.53347965e-01 -1.64935755e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -384.3797384 0. 0. 0. 6.304E-9 1.527E-5 C01 [X(C6H9O2)] -0.396028 0.553348 -0.0001649 0.000008486 -0.000001829 0.000000081 0.000000323 -0.000006905 -0.000001531 -0.000065373 -0.000016593 0.000000570 -0.000000368 0.000006720 -0.000000483 -0.000000127 -0.000001046 0.000000112 0.000001899 0.000002638 0.000000589 -0.000002900 -0.000000188 0.000000240 0.000031126 0.000013562 -0.000000175 -0.000003919 0.000024573 -0.000004523 0.000019908 -0.000050775 0.000008122 -0.000001885 0.000012490 0.000009609 -0.000006743 0.000019181 -0.000013256 -0.000011886 0.000001145 0.000002112 0.000000537 -0.000002474 0.000000627 0.000000748 -0.000002944 -0.000002051 0.000035747 0.000002013 -0.000000043 -0.000005572 0.000000432 -0.000000001 104.06299999999999 AuxInfo=1/0/N:1;2;3;4;13;16;8;10;5;6;7;9;11;12;14;15;17/rA:17nC0C0C0C0H0H0H0O0H0O0H0H0C0H0H0C0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1459,1.5452,0;-.0812,.8651,-.0001;-.1887,-.5465,-.0001;2.3148,.8394,0;1.1483,2.6257,0;-.999,1.4422,-.0001;3.2743,1.3378,.0001;-1.3528,-1.1863,-.0002;-2.1372,-.5847,-.0003;-3.4692,.4764,-.0001;-4.0514,.4771,-.7689;-4.0512,.4758,.769;2.2842,-.6205,0;2.8885,-.9984,-.8456;2.8883,-.9983,.8459;.9812,-1.2782,-.0001;.9354,-2.3592,-.0001; Gaussian 16 GINC-C1-15 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;13;16;8;10;5;6;7;9;11;12;14;15;17/rA:17nC0C0C0C0H0H0H0O0H0O0H0H0C0H0H0C0H0/rB:;;;;;;;;;;;;;;;;/rC:1.1459,1.5452,0;-.0812,.8651,-.0001;-.1887,-.5465,-.0001;2.3148,.8394,0;1.1483,2.6257,0;-.999,1.4422,-.0001;3.2743,1.3378,.0001;-1.3528,-1.1863,-.0002;-2.1372,-.5847,-.0003;-3.4692,.4764,-.0001;-4.0514,.4771,-.7689;-4.0512,.4758,.769;2.2842,-.6205,0;2.8885,-.9984,-.8456;2.8883,-.9983,.8459;.9812,-1.2782,-.0001;.9354,-2.3592,-.0001; 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 1 1 1 16 1 16 1 1 12 1 1 12 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 0 0 0 0 1 1 1 0 1 0 1 1 0 1 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Structure from the checkpoint file: "phenol-m-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 8 9 10 10 13 13 13 16 2 4 5 3 6 8 16 7 13 9 10 11 12 14 15 16 17 1.4029 1.3655 1.0806 1.4157 1.0841 1.3283 1.3799 1.0813 1.4602 0.9885 1.703 0.9644 0.9644 1.106 1.106 1.4596 1.0819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 1 1 3 2 2 8 1 1 7 3 9 9 11 4 4 4 14 14 15 3 3 13 1 1 1 2 2 2 3 3 3 4 4 4 8 10 10 10 13 13 13 13 13 13 16 16 16 4 5 5 3 6 6 8 16 16 7 13 13 9 11 12 12 14 15 16 15 16 16 13 17 17 119.8789 119.1259 120.9952 123.3532 118.8398 117.807 123.1509 117.6643 119.1848 121.4263 119.9255 118.6482 113.7177 118.1974 118.139 105.7528 109.2785 109.2734 117.9814 99.7685 109.4998 109.4958 121.1967 119.5946 119.2087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 9 10 10 1 1 -1 -2 178.9456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0123 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 4 4 5 5 2 2 5 5 1 1 6 6 2 16 2 2 8 8 1 1 1 7 7 7 3 3 9 4 4 14 14 15 15 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 8 8 10 13 13 13 13 13 13 2 2 2 2 4 4 4 4 3 3 3 3 8 8 16 16 16 16 13 13 13 13 13 13 10 10 11 16 16 16 16 16 16 3 6 3 6 7 13 7 13 8 16 8 16 9 9 13 17 13 17 14 15 16 14 15 16 11 12 12 3 17 3 17 3 17 -0.001 179.9995 179.999 -0.0004 -179.9999 -0.0012 0.0 179.9988 -179.9991 0.0014 0.0003 -179.9992 0.0047 -179.9958 0.0005 179.9993 -179.999 -0.0002 125.8962 -125.8802 0.0029 -54.105 54.1186 -179.9983 115.0419 -115.0816 135.0104 -0.0026 179.9986 -125.788 54.2132 125.7721 -54.2267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00220 0.00254 0.00519 0.00800 0.01003 0.01343 0.01424 0.01697 0.01826 0.02043 0.02398 0.02573 0.02985 0.03116 0.03205 0.03498 0.03795 0.07445 0.08580 0.10296 0.10979 0.11247 0.11940 0.12701 0.16931 0.18146 0.19267 0.20557 0.22195 0.29951 0.30485 0.31021 0.32902 0.35542 0.36046 0.36060 0.36175 0.38156 0.40053 0.42184 0.44083 0.49921 0.52314 0.52622 0.55224 Angle between quadratic step and forces= 62.72 degrees. 1 2 0.00037590 0.00000063 0.00000081 0.00000047 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 2.65114 2.58035 2.04196 2.67536 2.04874 2.51019 2.60767 2.04332 2.75944 1.86806 3.21826 1.82248 1.82248 2.08998 2.09000 2.75816 2.04453 2.09228 2.07914 2.11176 2.15292 2.07415 2.05612 2.14939 2.05363 2.08017 2.11929 2.09310 2.07080 1.98475 2.06293 2.06192 1.84574 1.90727 1.90718 2.05916 1.74129 1.91113 1.91106 2.11528 2.08732 2.08058 3.12319 3.14181 -0.00002 3.14158 3.14157 -0.00001 -3.14159 -0.00002 0.00000 3.14157 -3.14158 0.00002 0.00001 -3.14158 0.00008 -3.14152 0.00001 3.14158 -3.14158 -0.00000 2.19730 -2.19702 0.00005 -0.94431 0.94455 -3.14156 2.00786 -2.00855 2.35638 -0.00004 3.14157 -2.19542 0.94620 2.19514 -0.94643 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00004 0.00002 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 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 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00013 0.00007 -0.00001 -0.00000 0.00005 -0.00111 -0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00000 0.00004 -0.00005 0.00001 0.00004 -0.00009 0.00004 0.00001 -0.00003 0.00003 0.00003 0.00088 0.00190 0.00000 -0.00002 0.00007 0.00002 -0.00005 -0.00005 0.00002 0.00004 -0.00007 0.00003 0.00029 -0.00022 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 -0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00012 -0.00016 -0.00005 -0.00010 -0.00014 -0.00003 -0.00119 0.00188 0.00361 0.00004 0.00002 0.00010 0.00008 0.00018 0.00015 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00013 0.00007 -0.00001 -0.00000 0.00005 -0.00111 -0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00000 0.00002 -0.00002 -0.00000 0.00004 -0.00005 0.00001 0.00004 -0.00009 0.00004 0.00001 -0.00003 0.00003 0.00003 0.00088 0.00190 0.00000 -0.00002 0.00007 0.00002 -0.00005 -0.00005 0.00002 0.00004 -0.00007 0.00003 0.00030 -0.00022 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00008 -0.00007 -0.00001 0.00001 -0.00002 0.00000 -0.00012 -0.00016 -0.00005 -0.00010 -0.00014 -0.00003 -0.00120 0.00189 0.00361 0.00004 0.00002 0.00010 0.00008 0.00018 0.00015 2.65115 2.58033 2.04196 2.67536 2.04873 2.51005 2.60775 2.04331 2.75944 1.86811 3.21715 1.82246 1.82246 2.08999 2.08999 2.75812 2.04454 2.09230 2.07912 2.11176 2.15296 2.07410 2.05613 2.14943 2.05354 2.08021 2.11929 2.09306 2.07083 1.98478 2.06381 2.06381 1.84574 1.90725 1.90725 2.05918 1.74124 1.91108 1.91108 2.11532 2.08725 2.08061 3.12348 3.14159 -0.00000 3.14159 3.14159 -0.00000 -3.14159 -0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -0.00000 3.14159 3.14159 -0.00000 2.19718 -2.19718 0.00000 -0.94441 0.94441 -3.14159 2.00666 -2.00667 2.35999 -0.00000 3.14159 -2.19531 0.94628 2.19531 -0.94628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.002441 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.584332e-08 Aug-CC-pVTZ (5D, 7F) 0.10000e-02 0.10000e-05 F 665 A 575 A 575 819 665 30 30 355.6841223678 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 1.402922 0.000000 2.481228 1.415738 0.000000 1.365461 2.396101 2.861524 0.000000 1.080561 2.147444 3.442539 2.133477 0.000000 2.147296 1.084144 2.147485 3.368117 2.451822 0.000000 2.138523 3.388640 3.942524 1.081276 2.485695 4.274546 0.000000 3.701999 2.413617 1.328333 4.189853 4.559361 2.652305 5.270848 0.000000 3.913462 2.515801 1.948848 4.674209 4.593671 2.324704 5.742889 0.988534 0.000000 4.737237 3.410259 3.436285 5.795375 5.093258 2.652370 6.798336 2.691456 1.703028 0.000000 5.361340 4.062568 4.069306 6.422693 5.678489 3.292449 7.416108 3.261968 2.320027 0.964413 0.000000 5.361347 4.062460 4.068765 6.422495 5.678742 3.292633 7.415981 3.261164 2.319392 0.964415 1.537923 0.000000 2.446663 2.793257 2.474060 1.460232 3.439272 3.877401 2.194400 3.680794 4.421571 5.857082 6.475833 6.475339 0.000000 3.197170 3.606532 3.223168 2.102816 4.108289 4.667380 2.514346 4.328907 5.113127 6.581143 7.095509 7.275965 1.105968 0.000000 3.197036 3.606371 3.223047 2.102760 4.108152 4.667200 2.514347 4.328790 5.113007 6.580933 7.276286 7.094698 1.105979 1.691574 0.000000 2.828195 2.392192 1.379922 2.502502 3.907531 3.364821 3.478761 2.335871 3.194624 4.783863 5.385155 5.384495 1.459555 2.105026 2.104984 0.000000 3.910017 3.380749 2.132925 3.483282 4.989451 4.265270 4.374696 2.571310 3.548203 5.238468 5.788281 5.787428 2.200467 2.526119 2.526136 1.081921 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;13;16;8;10;5;6;7;9;11;12;14;15;17/rA:17nC0C0C0C0H0H0H0O0H0O0H0H0C0H0H0C0H0/rB:;;;;;;;;;;;;;;;;/rC:-1.1567,1.5271,0;.0756,.8565,0;.1939,-.5543,.0001;-2.3201,.8123,-.0001;-1.1674,2.6076,-.0001;.9889,1.4406,0;-3.2835,1.3034,-.0001;1.3629,-1.1852,.0001;2.1426,-.5776,.0002;3.4665,.4938,0;4.0486,.4989,.7689;4.0484,.4976,-.769;-2.2784,-.6473,-.0001;-2.8798,-1.0298,.8456;-2.8796,-1.0297,-.846;-.9704,-1.295,0;-.9163,-2.3755,0; 4.1502411 1.1284927 0.8955240 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= 1.14D-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 -384.379738350672 -384.379738351 1 -0.0000 3.820366166232e+02 -1.597725236374e+03 4.756247590321e+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 94.26% of shell-pairs survive, threshold= 0.20 IRatSp=94. 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= 3.74D+02 1.14D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.06D-14 1.85D-09 XBig12= 9.32D+01 1.17D+00. 51 vectors produced by pass 2 Test12= 6.06D-14 1.85D-09 XBig12= 5.59D-01 8.98D-02. 51 vectors produced by pass 3 Test12= 6.06D-14 1.85D-09 XBig12= 3.45D-03 4.45D-03. 51 vectors produced by pass 4 Test12= 6.06D-14 1.85D-09 XBig12= 8.91D-06 2.03D-04. 48 vectors produced by pass 5 Test12= 6.06D-14 1.85D-09 XBig12= 1.09D-08 6.19D-06. 11 vectors produced by pass 6 Test12= 6.06D-14 1.85D-09 XBig12= 1.09D-11 2.29D-07. 3 vectors produced by pass 7 Test12= 6.06D-14 1.85D-09 XBig12= 1.40D-14 7.94D-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 82.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT49537.100S 2024-04-30T17:06:04.000 -3.96019738e-01 5.53354487e-01 -1.64959004e-04 1.05944008e+02 -1.18614870e+00 9.05299030e+01 2.48029697e-03 2.66974401e-04 4.99273293e+01 -6.5614 -0.0003 0.0001 0.0009 1.4676 3.4403 54.1907 73.7671 168.7919 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 54.1781 73.7671 168.7918 199.3582 212.8027 212.9747 332.7511 358.7774 401.9511 444.3320 518.5795 519.9459 605.8903 685.7462 804.4775 812.2575 906.1721 925.8247 946.1214 993.6524 1018.1544 1042.7086 1050.9077 1130.7854 1142.0967 1202.3390 1268.0398 1282.7975 1329.0304 1360.8086 1416.2114 1472.4247 1496.4708 1595.3536 1636.1674 1648.6199 2937.1620 2945.4942 3171.8596 3195.9531 3197.2036 3208.7818 3309.1569 3773.0855 3859.8829 3.9410 4.7623 1.2663 2.1565 5.1078 1.3199 1.1110 1.2511 2.5570 4.0657 7.5043 2.8566 6.0627 1.6763 1.2740 5.4495 1.2610 1.3871 2.3619 4.3968 1.3400 1.5380 1.4149 1.2073 1.3210 1.1491 1.1375 1.4304 2.4767 1.6331 2.7101 1.8214 3.0934 3.6146 2.7279 1.2806 1.0847 1.0666 1.0914 1.0895 1.0923 1.0979 1.0714 1.0444 1.0830 0.0068 0.0153 0.0213 0.0505 0.1363 0.0353 0.0725 0.0949 0.2434 0.4729 1.1890 0.4550 1.3113 0.4644 0.4858 2.1183 0.6101 0.7005 1.2457 2.5577 0.8184 0.9852 0.9207 0.9096 1.0152 0.9787 1.0776 1.3868 2.5775 1.7818 3.2025 2.3266 4.0815 5.4203 4.3026 2.0508 5.5131 5.4523 6.4691 6.5564 6.5787 6.6600 6.9127 8.7605 9.5065 6.9113 3.8606 8.6806 19.4848 20.8050 11.8611 12.7125 179.7164 0.9104 30.4397 0.6134 0.6925 1.5661 33.0573 0.5335 18.1096 109.7088 4.8221 21.4281 0.7165 0.0405 15.4007 0.1606 0.0497 1.1158 11.0879 166.4374 164.3659 19.6179 113.7292 47.7620 111.2084 61.9100 147.2282 32.6227 90.2221 20.8295 54.1077 1.2303 3.9974 9.7673 2.8389 1542.6754 44.3160 131.9224 0.00 -0.00 -0.11 0.00 -0.00 -0.21 -0.00 -0.00 -0.12 0.00 0.00 0.10 0.00 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