Gaussian 16 GINC-C2-11 SVERRLO Title Card Required ES64L-G16RevC.01 18-Jan-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 13 13 25 25 460 (5D, 7F) Aug-CC-pVTZ 33 33 C1[X(C6H6O)] C1[X(C6H6O)] UB3LYP Aug-CC-pVTZ FOpt #p opt freq=noraman ub3lyp/aug-cc-pvtz pop=none 88.0636 0 1 AuxInfo=1/0/N:1,2,6,3,5,4,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13C3C3C3C3C3C3HHHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;/rC:;;;;;;;;;;;;; g16 /cluster/software/Gaussian/g16_C.01/l1.exe "/cluster/work/jobs/10254250/Gau-691520.inp" -scrdir="/cluster/work/jobs/10254250/" LindaWorkers=c2-11-ib NProcShared=20 mem=36GB chk=C6H5OH.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 12 12 12 12 12 12 1 1 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 1 1 1 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 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 5 5 6 12 2 6 7 3 8 4 9 5 12 6 10 11 13 1.3973 1.3997 1.0916 1.3976 1.0926 1.4017 1.0946 1.4016 1.3663 1.3953 1.0914 1.0927 0.9686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 119.237 120.348 120.415 120.5332 120.145 119.3218 119.8836 120.2685 119.8479 119.8697 122.6981 117.4322 119.7028 118.752 121.5453 120.7737 119.9887 119.2376 108.651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 5 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 6 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 13 1 11 1 11 0.0004 -179.9998 -179.9996 0.0002 0.0 179.9998 180.0 -0.0002 -0.0004 179.9999 179.9998 0.0001 0.0 -179.9995 179.9997 0.0003 0.0004 179.9999 179.9999 -0.0007 -0.0013 179.9993 -0.0004 179.9998 -179.9998 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 535 A 460 A 666 535 270.3508884808 13 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= 460 RedAO= T EigKep= 1.23D-06 NBF= 460 NBsUse= 459 1.00D-06 EigRej= 8.28D-07 NBFU= 459 Berny optimization. local minimum Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02071 0.02085 0.02093 0.02104 0.02108 0.02115 0.02119 0.02122 0.02130 0.02138 0.15526 0.16000 0.16000 0.16000 0.16000 0.16107 0.21983 0.22037 0.22149 0.25179 0.34057 0.34466 0.34513 0.34619 0.34636 0.40489 0.41690 0.44573 0.45487 0.45960 0.47846 0.51316 0.57284 -4.92274199e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 2.62569 2.63062 2.04237 2.62727 2.04411 2.63168 2.04809 2.63173 2.58509 2.62221 2.04269 2.04421 1.81830 2.08188 2.10028 2.10103 2.10309 2.09713 2.08297 2.09065 2.09910 2.09344 2.09589 2.13794 2.04936 2.08725 2.07760 2.11833 2.10762 2.09385 2.08171 1.91639 0.00000 -3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -0.00002 0.00004 0.00006 0.00003 -0.00008 0.00001 -0.00006 0.00033 0.00009 0.00000 0.00003 0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00004 0.00010 -0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00025 0.00027 0.00007 0.00031 0.00006 0.00014 -0.00003 0.00004 0.00018 0.00031 0.00004 0.00005 -0.00024 0.00002 0.00000 -0.00002 -0.00005 -0.00000 0.00005 -0.00008 0.00001 0.00007 0.00022 0.00001 -0.00023 -0.00013 0.00022 -0.00009 0.00001 -0.00002 0.00001 -0.00019 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00020 -0.00027 0.00004 -0.00010 0.00002 -0.00032 0.00002 -0.00021 0.00056 -0.00005 -0.00004 0.00005 0.00018 0.00011 -0.00001 -0.00010 0.00005 -0.00005 -0.00000 -0.00023 0.00004 0.00019 0.00028 -0.00031 0.00003 -0.00011 0.00030 -0.00019 -0.00010 -0.00005 0.00015 0.00015 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00005 -0.00000 0.00011 0.00020 0.00008 -0.00018 -0.00000 -0.00017 0.00074 0.00026 -0.00000 0.00010 -0.00006 0.00014 -0.00001 -0.00013 0.00000 -0.00005 0.00005 -0.00031 0.00004 0.00027 0.00050 -0.00030 -0.00020 -0.00024 0.00052 -0.00029 -0.00009 -0.00008 0.00017 -0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 2.62574 2.63062 2.04248 2.62747 2.04419 2.63150 2.04808 2.63157 2.58583 2.62247 2.04269 2.04431 1.81824 2.08201 2.10027 2.10090 2.10309 2.09708 2.08301 2.09034 2.09914 2.09371 2.09639 2.13764 2.04916 2.08702 2.07812 2.11805 2.10753 2.09378 2.08187 1.91635 -0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 -0.00001 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000053 0.000428 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.461374e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 5 5 6 12 2 6 7 3 8 4 9 5 12 6 10 11 13 1.3895 1.3921 1.0808 1.3903 1.0817 1.3926 1.0838 1.3927 1.368 1.3876 1.0809 1.0817 0.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 119.2827 120.3369 120.3803 120.4979 120.1569 119.3451 119.7852 120.2693 119.9455 120.0856 122.4948 117.4197 119.5907 119.0378 121.3715 120.7579 119.969 119.2731 109.801 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 5 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 13 1 11 1 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 180.0001 179.9999 0.0001 0.0 180.0 179.9999 -0.0001 -0.0006 179.9995 0.0 -180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.0636 AuxInfo=1/0/N:1,2,6,3,5,4,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13C3C3C3C3C3C3HHHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;/rC:;;;;;;;;;;;;; 0.000000 1.397312 0.000000 2.426977 1.397641 0.000000 2.805935 2.422878 1.401699 0.000000 2.429858 2.796104 2.426141 1.401608 0.000000 1.399665 2.412888 2.791051 2.418527 1.395262 0.000000 1.091581 2.164562 3.416771 3.897515 3.418882 2.167391 0.000000 2.163258 1.092610 2.154730 3.409204 3.888685 3.406967 2.497534 0.000000 3.419003 2.166519 1.094598 2.165674 3.417592 3.885649 4.321058 2.484455 0.000000 3.426882 3.887316 3.407035 2.151102 1.091382 2.175133 4.331498 4.979839 4.306988 0.000000 2.163789 3.405642 3.883742 3.405236 2.151770 1.092710 2.498461 4.313921 4.978335 2.500067 0.000000 4.171276 3.690616 2.429109 1.366269 2.365512 3.645548 5.262751 4.578332 2.692021 2.568791 4.515574 0.000000 4.599150 3.834079 2.447298 1.910860 3.172348 4.327051 5.675973 4.549998 2.289135 3.514953 5.283782 0.968628 0.000000 C6H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:1,2,6,3,5,4,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13C3C3C3C3C3C3HHHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;/rC:;;;;;;;;;;;;; 5.6311041 2.6062197 1.7816338 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:1,2,6,3,5,4,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13C3C3C3C3C3C3HHHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;/rC:;;;;;;;;;;;;; 0.000000 1.389454 0.000000 2.413346 1.390290 0.000000 2.787260 2.407466 1.392628 0.000000 2.416410 2.781382 2.413162 1.392652 0.000000 1.392064 2.400114 2.775970 2.402800 1.387612 0.000000 1.080776 2.148399 3.393295 3.868035 3.395323 2.151207 0.000000 2.147264 1.081697 2.139387 3.384180 3.863052 3.384071 2.478751 0.000000 3.395538 2.150949 1.083801 2.149623 3.394632 3.859770 4.288947 2.466713 0.000000 3.402718 3.862206 3.385763 2.137594 1.080946 2.157683 4.297773 4.943829 4.277364 0.000000 2.147668 3.382461 3.857704 3.380019 2.136257 1.081749 2.479025 4.281619 4.941500 2.479369 0.000000 4.154376 3.676090 2.420260 1.367972 2.359120 3.632233 5.235049 4.554239 2.677162 2.561474 4.493610 0.000000 4.594525 3.836213 2.456875 1.920665 3.168504 4.320440 5.661045 4.545138 2.297650 3.503857 5.265971 0.962200 0.000000 C6H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:1,2,6,3,5,4,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13C3C3C3C3C3C3HHHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;/rC:;;;;;;;;;;;;; 5.6968174 2.6288017 1.7987615 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= 535 535 535 535 535 MxSgAt= 13 MxSgA2= 13. 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= 460 RedAO= T EigKep= 1.17D-06 NBF= 460 NBsUse= 459 1.00D-06 EigRej= 7.85D-07 NBFU= 459 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= 535 535 535 535 535 MxSgAt= 13 MxSgA2= 13. 1 -0.0000 -8.56368615e-03 5.00163722e-01 1.01290184e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 6 6 6 6 6 6 1 1 1 1 1 8 1 -0.000535789 0.000215215 -0.000000194 0.000213213 -0.000239628 0.000000624 -0.000984524 -0.000721786 -0.000000287 0.010204504 -0.001404693 -0.000001034 -0.000619572 0.001000602 0.000000931 -0.000291695 -0.000212849 -0.000000198 -0.007260541 -0.000147150 -0.000000178 -0.003484975 -0.006395652 0.000000112 0.003683216 -0.005915813 -0.000000008 0.003901606 0.005778473 -0.000000270 -0.003664876 0.006304838 0.000000069 -0.001585971 0.007732676 0.000000654 0.000425406 -0.005994235 -0.000000221 0.010204504 0.003449688 (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) -0.0000 open 1 1 1 -307.590308106286 -307.590310741734 -0.000002635448 -307.590310303627 0.000000438107 -307.590311128455 -0.000000824828 -307.590311155366 -0.000000026910 -307.590311156225 -0.000000000859 -307.590311156261 -0.000000000036 -307.590311156281 -0.000000000020 -307.590311156 8 -0.0000 3.056924483814e+02 -1.259553799330e+03 3.745282498004e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4831250394 LenY= 4830963634 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) PT12295.300S 2024-01-18T10:20:06.000 -3.37635973e-03 4.98778529e-01 4.50885106e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -307.5903112 0. 0. 0. 2.102E-9 1.201E-4 C01 [X(C6H6O1)] -0.0022303 0.498785 0.0000045 -0.000068454 -0.000008154 -0.000000047 0.000048384 -0.000037578 0.000000069 -0.000201254 -0.000008083 0.000000032 0.000572353 0.000021532 -0.000000153 -0.000246440 0.000047028 0.000000022 0.000085001 0.000016041 0.000000028 0.000035897 -0.000007636 -0.000000006 0.000018200 0.000020475 -0.000000008 0.000008863 0.000013842 0.000000000 0.000043827 -0.000028393 -0.000000011 0.000031718 -0.000021074 0.000000003 -0.000328878 -0.000010519 0.000000134 0.000000784 0.000002520 -0.000000064 88.0636 AuxInfo=1/0/N:1,2,6,3,5,4,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13C3C3C3C3C3C3HHHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;/rC:;;;;;;;;;;;;; Gaussian 16 GINC-C2-11 SVERRLO Title Card Required ES64L-G16RevC.01 33 C1[X(C6H6O)] UB3LYP Aug-CC-pVTZ Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/Aug-CC-pVTZ Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:1,2,6,3,5,4,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13C3C3C3C3C3C3HHHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;/rC:;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 12 12 12 12 12 12 1 1 1 1 1 16 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 (Enter /cluster/software/Gaussian/g16_C.01/l101.exe) Structure from the checkpoint file: "C6H5OH.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 5 5 6 12 2 6 7 3 8 4 9 5 12 6 10 11 13 1.3895 1.3921 1.0808 1.3903 1.0817 1.3926 1.0838 1.3927 1.368 1.3876 1.0809 1.0817 0.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 119.2827 120.3369 120.3803 120.4979 120.1569 119.3451 119.7852 120.2693 119.9455 120.0856 122.4948 117.4197 119.5907 119.0378 121.3715 120.7579 119.969 119.2731 109.801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 5 4 4 10 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 6 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 13 1 11 1 11 0.0 -180.0 -180.0 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 -180.0 0.0 0.0 -179.9999 179.9999 0.0001 0.0 -180.0 179.9999 -0.0001 -0.0006 179.9995 0.0 180.0 -180.0 0.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00605 0.01607 0.01712 0.01790 0.02211 0.02259 0.02523 0.02881 0.02942 0.03181 0.10613 0.11029 0.11381 0.12248 0.12472 0.16328 0.18092 0.19346 0.19540 0.22037 0.30033 0.35044 0.35358 0.35546 0.35816 0.35979 0.37314 0.40995 0.44547 0.46151 0.46791 0.51415 0.52484 Angle between quadratic step and forces= 22.79 degrees. 1 2 0.00016512 0.00000005 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 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 2.62569 2.63062 2.04237 2.62727 2.04411 2.63168 2.04809 2.63173 2.58509 2.62221 2.04269 2.04421 1.81830 2.08188 2.10028 2.10103 2.10309 2.09713 2.08297 2.09065 2.09910 2.09344 2.09589 2.13794 2.04936 2.08725 2.07760 2.11833 2.10762 2.09385 2.08171 1.91639 0.00000 -3.14159 -3.14159 -0.00000 -0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00000 -0.00001 3.14158 0.00000 3.14159 -3.14159 0.00000 0.00000 -0.00002 0.00004 0.00006 0.00003 -0.00008 0.00001 -0.00006 0.00033 0.00009 0.00000 0.00003 0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00004 0.00010 -0.00007 -0.00003 -0.00004 0.00007 -0.00003 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00011 0.00018 0.00007 -0.00025 -0.00002 -0.00029 0.00105 0.00027 -0.00003 0.00009 -0.00000 0.00018 -0.00004 -0.00014 -0.00002 -0.00007 0.00009 -0.00037 0.00005 0.00033 0.00063 -0.00037 -0.00025 -0.00031 0.00061 -0.00030 -0.00010 -0.00009 0.00019 -0.00026 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00006 0.00011 0.00018 0.00007 -0.00025 -0.00002 -0.00029 0.00105 0.00027 -0.00003 0.00009 -0.00000 0.00018 -0.00004 -0.00014 -0.00002 -0.00007 0.00009 -0.00037 0.00005 0.00033 0.00063 -0.00037 -0.00025 -0.00031 0.00061 -0.00030 -0.00010 -0.00009 0.00019 -0.00026 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 2.62569 2.63056 2.04248 2.62745 2.04418 2.63143 2.04807 2.63144 2.58614 2.62248 2.04267 2.04430 1.81829 2.08206 2.10023 2.10089 2.10306 2.09707 2.08305 2.09027 2.09914 2.09377 2.09651 2.13756 2.04911 2.08694 2.07821 2.11804 2.10752 2.09377 2.08190 1.91613 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000053 0.000600 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.230274e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 2 2 3 3 4 4 5 5 6 12 2 6 7 3 8 4 9 5 12 6 10 11 13 1.3895 1.3921 1.0808 1.3903 1.0817 1.3926 1.0838 1.3927 1.368 1.3876 1.0809 1.0817 0.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 6 7 7 3 8 8 4 9 9 5 12 12 6 10 10 5 11 11 13 119.2827 120.3369 120.3803 120.4979 120.1569 119.3451 119.7852 120.2693 119.9455 120.0856 122.4948 117.4197 119.5907 119.0378 121.3715 120.7579 119.969 119.2731 109.801 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 3 12 12 3 5 4 4 10 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 12 12 6 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 12 5 12 6 10 6 10 13 13 1 11 1 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0001 179.9999 0.0001 0.0 180.0 179.9999 -0.0001 -0.0006 179.9995 0.0 180.0 -180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Aug-CC-pVTZ (5D, 7F) 0.10000e-02 0.10000e-05 F 535 A 460 A 460 666 535 25 25 271.7427899922 13 13 13 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 1.389454 0.000000 2.413346 1.390290 0.000000 2.787260 2.407466 1.392628 0.000000 2.416410 2.781382 2.413162 1.392652 0.000000 1.392064 2.400114 2.775970 2.402800 1.387612 0.000000 1.080776 2.148399 3.393295 3.868035 3.395323 2.151207 0.000000 2.147264 1.081697 2.139387 3.384180 3.863052 3.384071 2.478751 0.000000 3.395538 2.150949 1.083801 2.149623 3.394632 3.859770 4.288947 2.466713 0.000000 3.402718 3.862206 3.385763 2.137594 1.080946 2.157683 4.297773 4.943829 4.277364 0.000000 2.147668 3.382461 3.857704 3.380019 2.136257 1.081749 2.479025 4.281619 4.941500 2.479369 0.000000 4.154376 3.676090 2.420260 1.367972 2.359120 3.632233 5.235049 4.554239 2.677162 2.561474 4.493610 0.000000 4.594525 3.836213 2.456875 1.920665 3.168504 4.320440 5.661045 4.545138 2.297650 3.503857 5.265971 0.962200 0.000000 C6H6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 88.0636 AuxInfo=1/0/N:1,2,6,3,5,4,12/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13C3C3C3C3C3C3HHHHHOH/rB:s1;s2;s3;s4;s1s5;s1;s2;s3;s5;s6;s4;s12;/rC:;;;;;;;;;;;;; 5.6968174 2.6288017 1.7987615 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= 460 RedAO= T EigKep= 1.17D-06 NBF= 460 NBsUse= 459 1.00D-06 EigRej= 7.85D-07 NBFU= 459 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= 535 535 535 535 535 MxSgAt= 13 MxSgA2= 13. 1 open 1 1 1 -307.590311156279 -307.590311156 1 -0.0000 3.056924502754e+02 -1.259553797548e+03 3.745282461243e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4831250394 LenY= 4830963634 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= 13. Will process 14 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111 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. 4015 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= 990000000 NMat= 39 IRICut= 97 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= 39 NMatS0= 39 NMatT0= 0 NMatD0= 39 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 97.92% of shell-pairs survive, threshold= 0.20 IRatSp=98. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 5.17D-14 2.38D-09 XBig12= 2.30D+02 6.82D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 5.17D-14 2.38D-09 XBig12= 5.98D+01 1.10D+00. 39 vectors produced by pass 2 Test12= 5.17D-14 2.38D-09 XBig12= 4.01D-01 4.72D-02. 39 vectors produced by pass 3 Test12= 5.17D-14 2.38D-09 XBig12= 1.92D-03 5.32D-03. 39 vectors produced by pass 4 Test12= 5.17D-14 2.38D-09 XBig12= 5.40D-06 1.98D-04. 39 vectors produced by pass 5 Test12= 5.17D-14 2.38D-09 XBig12= 1.05D-08 7.17D-06. 13 vectors produced by pass 6 Test12= 5.17D-14 2.38D-09 XBig12= 1.43D-11 2.71D-07. 2 vectors produced by pass 7 Test12= 5.17D-14 2.38D-09 XBig12= 1.58D-14 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 249 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. (Enter /cluster/software/Gaussian/g16_C.01/l716.exe) PT30616.300S 2024-01-18T10:45:52.000 -3.37563440e-03 4.98782929e-01 4.50938894e-06 9.38347063e+01 -1.21024490e+00 8.45969762e+01 -3.45893076e-05 -9.32074105e-06 4.68546305e+01 -9.8454 -7.6710 -6.0574 -0.0007 -0.0007 0.0009 229.3084 350.4652 406.4096 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 229.3084 350.4652 406.4096 422.9573 517.1460 536.6920 633.6699 704.7680 772.8995 830.2809 833.7676 906.0208 980.7563 1001.0554 1018.3991 1045.3197 1094.5891 1175.7361 1191.2894 1191.9665 1279.5273 1348.0320 1374.6752 1504.7388 1531.7466 1635.6561 1646.1372 3149.4137 3168.4213 3176.9393 3190.1409 3196.7513 3814.1267 4.3252 1.1081 3.9405 2.9268 2.7070 7.2730 6.4366 1.9627 1.6977 5.7676 1.2540 1.4889 1.3570 1.3049 6.1433 2.0751 1.5585 1.1770 1.1342 1.2769 3.6210 4.2760 1.3108 2.2505 2.3169 5.7391 5.6389 1.0882 1.0864 1.0909 1.0928 1.0968 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