Gaussian 16 GINC-G1NODEC4 ROOT Title Card Required ES64L-G16RevB.01 30-Mar-2022 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 10 10 (5D, 7F) TZVP RB3LYP TZVP FOpt #p optfreq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) tzvp 128.0251128 0 1 AuxInfo=1/0/N:1,2,3,5,6,7,8,4/E:(2,3)(4,5,6,7)/CRV:1.3,8.1/rA:10nC3CCO1FFFFHH/rB:s1;s1;s1;s2;s2;s3;s3;s3;s2;/rC:4.8294,-1.4408,1.8433;5.4095,-.4253,2.8786;3.335,-1.2307,1.4402;5.4871,-2.3193,1.3859;4.9714,.8168,2.6229;5.0142,-.7723,4.1146;3.2568,-.2601,.5148;2.833,-2.352,.9297;2.7483,-.9413,2.2869;6.479,-.4306,2.8443; g16 /aplic/Gaussian/g16b01_iqtc08/g16/l1.exe "/scratch/2368398.1.iqtc08.q/Gau-14003.inp" -scrdir="/scratch/2368398.1.iqtc08.q/" chk=COR2.chk mem=13000MB nprocshared=6 #p opt freq b3lyp scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 1/18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,87=11/1 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 12 12 12 16 19 19 19 19 1 1 12.0000000 12.0000000 12.0000000 15.9949146 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc08/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 2 3 3 3 2 3 4 5 6 10 7 8 9 1.5619 1.562 1.1889 1.3417 1.3433 1.07 1.3434 1.3303 1.07 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 2 2 3 1 1 1 5 5 6 1 1 1 7 7 8 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 5 6 10 6 10 10 7 8 9 8 9 9 116.0384 122.0001 121.9611 110.7529 109.4261 110.29 108.5656 108.9568 108.805 109.3093 110.2826 110.8995 108.8282 108.5304 108.9446 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 3 3 3 4 4 4 2 2 2 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 6 10 5 6 10 7 8 9 7 8 9 -40.2111 79.4369 -160.9062 139.5658 -100.7862 18.8707 80.7218 -159.6703 -38.8991 -99.0552 20.5527 141.3238 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 10 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 164 RedAO= T EigKep= 5.94D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Berny optimization. local minimum Step number 8 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00287 0.02473 0.06840 0.07971 0.10043 0.10321 0.15622 0.15930 0.21263 0.23040 0.24455 0.24828 0.25180 0.26212 0.26682 0.31610 0.37138 0.37400 0.38955 0.46080 0.57407 0.58755 1.10743 -2.03949683e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.90693 2.92391 2.26237 2.57581 2.59079 2.06083 2.58951 2.55820 2.06403 2.02522 2.11382 2.14392 1.92655 1.87342 1.95531 1.87713 1.91823 1.91100 1.87665 1.91177 1.97600 1.88961 1.89948 1.90827 -0.74067 1.30030 -2.88452 2.42286 -1.81937 0.27901 1.44485 -2.78862 -0.65391 -1.71909 0.33063 2.46534 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00006 -0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -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 0.00003 0.00001 -0.00000 0.00004 0.00005 0.00005 0.00001 0.00005 -0.00001 0.00003 -0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00019 -0.00016 -0.00017 0.00004 0.00006 0.00005 -0.00019 -0.00022 -0.00017 -0.00042 -0.00045 -0.00040 0.00003 0.00008 -0.00002 -0.00009 0.00001 0.00003 0.00009 -0.00008 0.00003 0.00005 -0.00002 -0.00003 0.00002 -0.00008 -0.00007 -0.00001 0.00012 0.00002 0.00004 0.00003 -0.00007 0.00001 -0.00005 0.00004 0.00006 0.00002 -0.00005 0.00006 0.00002 -0.00006 -0.00005 0.00000 0.00003 -0.00005 0.00000 0.00004 0.00003 0.00011 -0.00001 -0.00009 0.00005 0.00008 0.00015 -0.00007 0.00008 0.00004 0.00000 -0.00005 0.00004 -0.00005 -0.00006 -0.00001 0.00008 -0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00009 0.00006 -0.00013 -0.00014 -0.00022 0.00010 0.00008 -0.00000 -0.00024 -0.00022 -0.00013 -0.00047 -0.00045 -0.00036 2.90695 2.92401 2.26236 2.57572 2.59084 2.06091 2.58966 2.55813 2.06411 2.02526 2.11383 2.14387 1.92660 1.87338 1.95525 1.87712 1.91831 1.91099 1.87667 1.91181 1.97598 1.88960 1.89939 1.90833 -0.74079 1.30015 -2.88474 2.42295 -1.81929 0.27901 1.44461 -2.78884 -0.65405 -1.71956 0.33018 2.46497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.000411 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.382285e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 2 3 3 3 2 3 4 5 6 10 7 8 9 1.5383 1.5473 1.1972 1.3631 1.371 1.0905 1.3703 1.3537 1.0922 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 5 5 6 1 1 1 7 7 8 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 5 6 10 6 10 10 7 8 9 8 9 9 116.0368 121.1131 122.8374 110.3834 107.3393 112.031 107.5517 109.9065 109.4923 107.5243 109.5363 113.2167 108.2668 108.832 109.3359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3 3 3 4 4 4 2 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 6 10 5 6 10 7 8 9 7 8 -42.4372 74.5014 -165.2706 138.8194 -104.242 15.986 82.784 -159.7759 -37.4663 -98.4964 18.9437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0066178700 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 128.0251128 AuxInfo=1/0/N:1,2,3,5,6,7,8,4/E:(2,3)(4,5,6,7)/CRV:1.3,8.1/rA:10nC3CCO1FFFFHH/rB:s1;s1;s1;s2;s2;s3;s3;s3;s2;/rC:4.8294,-1.4408,1.8433;5.4095,-.4253,2.8786;3.335,-1.2307,1.4402;5.4871,-2.3193,1.3859;4.9714,.8168,2.6229;5.0142,-.7723,4.1146;3.2568,-.2601,.5148;2.833,-2.352,.9297;2.7483,-.9413,2.2869;6.479,-.4306,2.8443; 0.000000 1.561917 0.000000 1.562024 2.649807 0.000000 1.188936 2.412737 2.412390 0.000000 2.392664 1.341694 2.875633 3.410479 0.000000 2.374788 1.343286 3.190976 3.172125 2.179958 0.000000 2.373230 3.201436 1.343350 3.158098 2.923022 4.038498 0.000000 2.377052 3.761455 1.330329 2.693211 4.181035 4.170853 2.174367 0.000000 2.185697 2.774661 1.070000 3.195586 2.854211 2.916065 1.965481 1.959319 0.000000 2.177974 1.070000 3.535025 2.584144 1.969207 1.968743 3.979728 4.544249 3.806535 0.000000 3.0371883 1.4766492 1.2386914 -10.36685 -10.36149 -10.31609 -1.30332 -1.29643 -1.24208 -1.23484 -1.11826 -0.79059 -0.74027 -0.64494 -0.60212 -0.59799 -0.59079 -0.58352 -0.56866 -0.51447 -0.47649 -0.46601 -0.45850 -0.45548 -0.44848 -0.43602 -0.43086 -0.40279 -0.39702 -0.30175 -0.09251 0.05485 0.05847 0.07908 0.09419 0.12250 0.13424 0.14504 0.16993 0.21876 0.23535 0.24104 0.26150 0.28308 0.28680 0.30543 0.30715 0.32274 0.35286 0.36503 0.37607 0.42365 0.43763 0.44673 0.49708 0.51803 0.52517 0.53363 0.54729 0.55489 0.63859 0.65021 0.67273 0.70067 0.74291 0.74895 0.77045 0.79772 0.82016 0.83434 0.92950 0.99571 1.00665 1.04519 1.21617 1.23800 1.24778 1.25205 1.26996 1.27873 1.31093 1.31944 1.37563 1.39250 1.42532 1.49509 1.51437 1.54350 1.61675 1.72296 1.74657 1.76845 1.89035 1.92892 1.94709 1.95699 1.98622 2.00349 2.16846 2.22606 2.23588 2.28292 2.37621 2.50724 2.54360 2.62499 2.63467 2.65105 2.69377 2.72716 2.90220 2.90513 2.96740 2.98660 2.99969 3.00470 3.01853 3.03471 3.05403 3.07914 3.08621 3.09761 3.12970 3.14285 3.15574 3.17727 3.20348 3.21085 3.22483 3.22780 3.24989 3.26462 3.27295 3.29770 3.30850 3.32174 3.34569 3.37079 3.37914 3.43833 3.46704 3.54890 3.56619 3.65813 3.67874 3.85291 3.87894 3.92828 3.99814 4.19531 4.39208 4.39924 4.53573 4.58575 21.77712 21.87813 21.97458 43.41494 56.76797 56.83640 56.91588 56.98302 0.4491 0.9104 1.5733 1.8723 -35.9006 -50.5654 -40.9809 5.4386 6.8627 -1.6636 6.5817 -8.0831 1.5014 5.4386 6.8627 -1.6636 -496.9621 149.3766 -266.2603 -226.9075 77.2813 -41.1578 -180.4971 37.2021 -91.1179 -3.6956 -4712.4403 -593.1042 -1444.1916 759.1623 -887.2104 639.5693 214.8917 -1264.6574 196.6346 -1177.0211 -1027.2026 -315.1528 66.0470 -440.9037 163.9485 0 0 0 0 0 0 0 0 0 0 128.0251128 AuxInfo=1/0/N:1,2,3,5,6,7,8,4/E:(2,3)(4,5,6,7)/CRV:1.3,8.1/rA:10nC3CCO1FFFFHH/rB:s1;s1;s1;s2;s2;s3;s3;s3;s2;/rC:4.8334,-1.4226,1.8302;5.417,-.4328,2.8529;3.3401,-1.2296,1.474;5.5037,-2.2989,1.3653;4.9808,.8319,2.592;4.937,-.7895,4.0866;3.2672,-.2508,.5178;2.8488,-2.3755,.9466;2.7283,-.9335,2.329;6.5073,-.4541,2.8667; 0.000000 1.538280 0.000000 1.547265 2.617220 0.000000 1.197194 2.388057 2.415829 0.000000 2.384292 1.363060 2.862053 3.402953 0.000000 2.345844 1.370989 3.093412 3.163073 2.205593 0.000000 2.355553 3.179298 1.370311 3.148804 2.900159 3.976780 0.000000 2.372242 3.742192 1.353742 2.688840 4.188073 4.090895 2.207548 0.000000 2.217978 2.784656 1.092238 3.239700 2.873895 2.826287 2.009227 2.001188 0.000000 2.194112 1.090544 3.545669 2.581585 2.014812 2.016601 4.007093 4.556654 3.846997 0.000000 2.9751070 1.4991361 1.2655104 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 10 MxSgA2= 10. 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. NBasis= 164 RedAO= T EigKep= 5.65D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 10 MxSgA2= 10. 1 1.76696639e-01 3.58160428e-01 6.18973579e-01 1 2 3 4 5 6 7 8 9 10 6 6 6 8 9 9 9 9 1 1 -0.012425932 0.014007483 0.002184880 0.003173758 -0.013793926 -0.016618443 0.015012416 0.000580993 0.015902017 0.009714279 -0.008836634 -0.002023169 -0.009300838 0.014816822 -0.003825573 -0.009395375 -0.006009865 0.015848532 0.001884264 0.013842855 -0.014546668 -0.004828991 -0.017898748 -0.008924550 -0.009628982 0.004700990 0.013551879 0.015795402 -0.001409970 -0.001548905 0.017898748 0.010902211 (Enter /aplic/Gaussian/g16b01_iqtc08/g16/l716.exe) Closed 1 1 1 -590.331155437556 -590.331157261818 -0.000001824263 -590.331157272109 -0.000000010291 -590.331157286208 -0.000000014099 -590.331157286950 -0.000000000742 -590.331157287053 -0.000000000103 -590.331157287075 -0.000000000022 -590.331157287 7 5.880988628359e+02 -2.210436632776e+03 6.262099899830e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1612337249 LenY= 1612307224 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. (Enter /aplic/Gaussian/g16b01_iqtc08/g16/l716.exe) PT532.100S Wed Mar 30 09:30:10 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C O F F F F H H 0.156080 0.239771 0.244379 -0.209498 -0.182629 -0.185702 -0.183719 -0.173126 0.146763 0.147682 -0.00000 -10.37212 -10.36827 -10.31994 -1.29276 -1.28465 -1.23474 -1.22723 -1.11631 -0.79781 -0.74171 -0.64190 -0.59866 -0.59190 -0.58570 -0.57669 -0.56108 -0.51273 -0.47558 -0.46422 -0.45567 -0.45280 -0.44548 -0.43358 -0.42868 -0.40689 -0.39917 -0.30825 -0.09870 0.04725 0.05559 0.07035 0.08272 0.11414 0.12552 0.14022 0.17081 0.21191 0.22925 0.23179 0.25635 0.27574 0.28336 0.30005 0.30979 0.32450 0.35325 0.36418 0.38222 0.41082 0.43639 0.43972 0.49588 0.51144 0.52353 0.53001 0.54710 0.54974 0.63620 0.65188 0.67635 0.70061 0.74247 0.74767 0.77219 0.79559 0.81363 0.82925 0.92622 0.99014 1.01013 1.05274 1.21285 1.23067 1.24227 1.25106 1.26903 1.27745 1.30563 1.31970 1.37438 1.38960 1.42661 1.49249 1.50589 1.54545 1.61026 1.72186 1.74555 1.77289 1.88350 1.92753 1.94148 1.96876 1.97459 1.99350 2.15267 2.18774 2.19259 2.27605 2.36589 2.49727 2.52231 2.62233 2.63089 2.64658 2.68855 2.72746 2.89189 2.89392 2.96213 2.98603 2.99859 3.00531 3.02221 3.03978 3.05479 3.07666 3.08505 3.09433 3.12227 3.13293 3.13793 3.16790 3.20169 3.20893 3.21435 3.22725 3.24591 3.25329 3.27103 3.29377 3.30608 3.32019 3.33860 3.35673 3.36181 3.39960 3.43322 3.53223 3.55481 3.61032 3.62282 3.84165 3.87075 3.93156 4.00757 4.17694 4.34255 4.36023 4.49980 4.55247 21.71002 21.82381 21.97130 43.41615 56.74931 56.82402 56.90255 56.98586 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C O F F F F H H 0.168049 0.238377 0.240692 -0.208943 -0.188819 -0.197590 -0.192828 -0.179858 0.161720 0.159199 -0.00000 2.21791985e-01 3.45529645e-01 6.66589331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5637 0.8782 1.6943 1.9899 -34.5360 -50.7834 -40.7898 5.0898 7.7190 -1.8517 7.5004 -8.7470 1.2466 5.0898 7.7190 -1.8517 -484.9288 149.4879 -265.5707 -227.4171 74.4875 -34.1285 -178.4054 36.8492 -91.1120 -5.0606 -4615.9045 -594.3034 -1433.4723 739.0119 -826.9577 638.2370 215.5297 -1251.6618 197.0607 -1177.2203 -1004.6770 -313.9151 56.4506 -438.2933 160.7958 0 -590.3311573 5.783E-9 2.356E-5 5.5763336,-6.50315,0.9268164,3.7841738,5.7388694,-1.3767075 C01 [X(C3H2F4O1)] 0.221792 0.3455296 0.6665893 0.000027473 -0.000000042 -0.000005057 -0.000020906 0.000043979 -0.000016299 -0.000009283 -0.000083288 0.000007119 -0.000006476 0.000007840 0.000001944 -0.000000376 -0.000021166 0.000006353 0.000005387 -0.000002667 0.000005387 -0.000022386 0.000036365 -0.000030788 0.000007911 0.000011558 0.000013383 -0.000011599 0.000005191 0.000032554 0.000030256 0.000002229 -0.000014598 128.0251128 AuxInfo=1/0/N:1,2,3,5,6,7,8,4/E:(2,3)(4,5,6,7)/CRV:1.3,8.1/rA:10nC3CCO1FFFFHH/rB:s1;s1;s1;s2;s2;s3;s3;s3;s2;/rC:4.8334,-1.4226,1.8302;5.417,-.4328,2.8529;3.3401,-1.2296,1.474;5.5037,-2.2989,1.3653;4.9808,.8319,2.592;4.937,-.7895,4.0866;3.2672,-.2508,.5178;2.8488,-2.3755,.9466;2.7283,-.9335,2.329;6.5073,-.4541,2.8667; Gaussian 16 GINC-G1NODEC4 ROOT Title CardRequired ES64L-G16RevB.01 RB3LYP TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 128.0251128 AuxInfo=1/0/N:1,2,3,5,6,7,8,4/E:(2,3)(4,5,6,7)/CRV:1.3,8.1/rA:10nC3CCO1FFFFHH/rB:s1;s1;s1;s2;s2;s3;s3;s3;s2;/rC:4.8334,-1.4226,1.8302;5.417,-.4328,2.8529;3.3401,-1.2296,1.474;5.5037,-2.2989,1.3653;4.9808,.8319,2.592;4.937,-.7895,4.0866;3.2672,-.2508,.5178;2.8488,-2.3755,.9466;2.7283,-.9335,2.329;6.5073,-.4541,2.8667; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 12 12 12 16 19 19 19 19 1 1 12.0000000 12.0000000 12.0000000 15.9949146 18.9984032 18.9984032 18.9984032 18.9984032 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16b01_iqtc08/g16/l101.exe) Structure from the checkpoint file: "COR2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 2 3 3 3 2 3 4 5 6 10 7 8 9 1.5383 1.5473 1.1972 1.3631 1.371 1.0905 1.3703 1.3537 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 5 5 6 1 1 1 7 7 8 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 5 6 10 6 10 10 7 8 9 8 9 9 116.0368 121.1131 122.8374 110.3834 107.3393 112.031 107.5517 109.9065 109.4923 107.5243 109.5363 113.2167 108.2668 108.832 109.3359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 4 2 2 2 4 4 4 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 5 6 10 5 6 10 7 8 9 7 8 9 -42.4372 74.5014 -165.2706 138.8194 -104.242 15.986 82.784 -159.7759 -37.4663 -98.4964 18.9437 141.2533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00130 0.00213 0.02474 0.06882 0.07510 0.11162 0.12189 0.15177 0.15572 0.16402 0.17976 0.18783 0.20565 0.23457 0.24505 0.31595 0.31953 0.32857 0.33315 0.34088 0.34366 0.43053 0.43997 0.90540 Angle between quadratic step and forces= 76.56 degrees. 1 2 0.00030291 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 2.90693 2.92391 2.26237 2.57581 2.59079 2.06083 2.58951 2.55820 2.06403 2.02522 2.11382 2.14392 1.92655 1.87342 1.95531 1.87713 1.91823 1.91100 1.87665 1.91177 1.97600 1.88961 1.89948 1.90827 -0.74067 1.30030 -2.88452 2.42286 -1.81937 0.27901 1.44485 -2.78862 -0.65391 -1.71909 0.33063 2.46534 0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00006 -0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00007 -0.00001 -0.00013 0.00007 0.00008 0.00020 -0.00012 0.00009 0.00007 -0.00004 -0.00003 0.00014 -0.00011 -0.00009 -0.00000 0.00008 -0.00002 0.00003 0.00004 -0.00006 -0.00002 -0.00009 0.00010 0.00028 0.00029 0.00013 0.00056 0.00056 0.00041 -0.00053 -0.00051 -0.00040 -0.00082 -0.00080 -0.00069 0.00003 0.00007 -0.00001 -0.00013 0.00007 0.00008 0.00020 -0.00012 0.00009 0.00007 -0.00004 -0.00003 0.00014 -0.00011 -0.00009 -0.00000 0.00008 -0.00002 0.00003 0.00004 -0.00006 -0.00002 -0.00009 0.00010 0.00028 0.00029 0.00013 0.00056 0.00056 0.00041 -0.00053 -0.00051 -0.00040 -0.00082 -0.00080 -0.00069 2.90696 2.92398 2.26236 2.57568 2.59086 2.06091 2.58971 2.55808 2.06412 2.02529 2.11378 2.14389 1.92669 1.87331 1.95522 1.87713 1.91831 1.91098 1.87669 1.91181 1.97594 1.88960 1.89939 1.90837 -0.74039 1.30058 -2.88438 2.42341 -1.81880 0.27942 1.44432 -2.78913 -0.65431 -1.71990 0.32983 2.46465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000014 0.000944 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.908589e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 2 2 3 3 3 2 3 4 5 6 10 7 8 9 1.5383 1.5473 1.1972 1.3631 1.371 1.0905 1.3703 1.3537 1.0922 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 2 2 3 1 1 1 5 5 6 1 1 1 7 7 8 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 5 6 10 6 10 10 7 8 9 8 9 9 116.0368 121.1131 122.8374 110.3834 107.3393 112.031 107.5517 109.9065 109.4923 107.5243 109.5363 113.2167 108.2668 108.832 109.3359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 3 3 3 4 4 4 2 2 2 4 4 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 5 6 10 5 6 10 7 8 9 7 8 -42.4372 74.5014 -165.2706 138.8194 -104.242 15.986 82.784 -159.7759 -37.4663 -98.4964 18.9437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 10 10 10 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0068328940 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.538280 0.000000 1.547265 2.617220 0.000000 1.197194 2.388057 2.415829 0.000000 2.384292 1.363060 2.862053 3.402953 0.000000 2.345844 1.370989 3.093412 3.163073 2.205593 0.000000 2.355553 3.179298 1.370311 3.148804 2.900159 3.976780 0.000000 2.372242 3.742192 1.353742 2.688840 4.188073 4.090895 2.207548 0.000000 2.217978 2.784656 1.092238 3.239700 2.873895 2.826287 2.009227 2.001188 0.000000 2.194112 1.090544 3.545669 2.581585 2.014812 2.016601 4.007093 4.556654 3.846997 0.000000 2.9751070 1.4991361 1.2655104 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. NBasis= 164 RedAO= T EigKep= 5.65D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 170 170 170 170 170 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -590.331157287077 -590.331157287 1 5.880988577590e+02 -2.210436618566e+03 6.262099808499e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1703936000 LenX= 1612337249 LenY= 1612307224 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. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) 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-07 RMS, and 1.0D-06 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. 2988 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=97535661. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1703936000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 1.28D-12 3.03D-08 XBig12= 2.42D+01 1.63D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.28D-12 3.03D-08 XBig12= 4.77D+00 5.16D-01. 30 vectors produced by pass 2 Test12= 1.28D-12 3.03D-08 XBig12= 7.43D-02 4.78D-02. 30 vectors produced by pass 3 Test12= 1.28D-12 3.03D-08 XBig12= 6.01D-04 3.71D-03. 30 vectors produced by pass 4 Test12= 1.28D-12 3.03D-08 XBig12= 2.97D-06 2.53D-04. 14 vectors produced by pass 5 Test12= 1.28D-12 3.03D-08 XBig12= 4.08D-09 7.70D-06. 3 vectors produced by pass 6 Test12= 1.28D-12 3.03D-08 XBig12= 4.15D-12 2.26D-07. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 167 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 41.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 42.546 -2.681 43.118 1.110 3.730 39.571 50.122 -7.016 58.230 -2.762 3.952 49.249 (Enter /aplic/Gaussian/g16b01_iqtc08/g16/l716.exe) PT334.200S Wed Mar 30 09:31:09 2022 -10.37212 -10.36827 -10.31994 -1.29276 -1.28465 -1.23474 -1.22723 -1.11631 -0.79781 -0.74171 -0.64190 -0.59866 -0.59190 -0.58570 -0.57669 -0.56108 -0.51273 -0.47558 -0.46422 -0.45567 -0.45280 -0.44548 -0.43358 -0.42868 -0.40689 -0.39917 -0.30825 -0.09870 0.04725 0.05559 0.07035 0.08272 0.11414 0.12552 0.14022 0.17081 0.21191 0.22925 0.23179 0.25635 0.27574 0.28336 0.30005 0.30979 0.32450 0.35325 0.36418 0.38222 0.41082 0.43639 0.43972 0.49588 0.51144 0.52353 0.53001 0.54710 0.54974 0.63620 0.65188 0.67635 0.70061 0.74247 0.74767 0.77219 0.79559 0.81363 0.82925 0.92622 0.99014 1.01013 1.05274 1.21285 1.23067 1.24227 1.25106 1.26903 1.27745 1.30563 1.31970 1.37438 1.38960 1.42661 1.49249 1.50589 1.54545 1.61026 1.72186 1.74555 1.77289 1.88350 1.92753 1.94148 1.96876 1.97459 1.99350 2.15267 2.18774 2.19259 2.27605 2.36589 2.49727 2.52231 2.62233 2.63089 2.64658 2.68855 2.72746 2.89189 2.89392 2.96213 2.98603 2.99859 3.00531 3.02221 3.03978 3.05479 3.07666 3.08505 3.09433 3.12227 3.13293 3.13793 3.16790 3.20169 3.20893 3.21435 3.22725 3.24591 3.25329 3.27103 3.29377 3.30608 3.32019 3.33860 3.35673 3.36181 3.39960 3.43322 3.53223 3.55481 3.61032 3.62282 3.84165 3.87075 3.93156 4.00757 4.17694 4.34255 4.36023 4.49980 4.55247 21.71002 21.82381 21.97130 43.41615 56.74931 56.82402 56.90255 56.98586 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C C C O F F F F H H 0.168049 0.238376 0.240691 -0.208943 -0.188819 -0.197589 -0.192828 -0.179858 0.161720 0.159199 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 C C C O F F F F 0.168049 0.397576 0.402412 -0.208943 -0.188819 -0.197589 -0.192828 -0.179858 0.00000 2.21791904e-01 3.45530687e-01 6.66589204e-01 4.25458204e+01 -2.68053355e+00 4.31177320e+01 1.10998081e+00 3.73035629e+00 3.95705684e+01 -0.0006 0.0006 0.0012 13.5955 18.7783 25.6360 40.7206 60.6729 169.6954 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9699 57.2093 169.6853 199.4233 276.3530 312.4318 417.2203 522.0138 589.3731 675.3224 732.4263 875.1750 1027.6381 1064.2104 1112.9722 1120.6445 1199.5229 1364.1845 1371.7168 1379.7400 1415.9833 1851.2699 3093.8254 3125.2479 11.1498 12.3153 13.3652 13.4461 13.7601 14.7460 12.8729 10.6188 10.1311 6.3773 6.9575 6.6551 9.0547 7.8280 7.0123 6.3905 3.1827 1.2192 1.3203 1.1617 1.4834 12.2188 1.0874 1.0904 0.0095 0.0237 0.2267 0.3151 0.6192 0.8481 1.3202 1.7049 2.0734 1.7136 2.1990 3.0033 5.6339 5.2234 5.1178 4.7285 2.6981 1.3369 1.4638 1.3030 1.7524 24.6728 6.1323 6.2747 4.6583 1.8999 2.7471 11.6429 6.8624 2.9357 12.2858 39.5150 4.3820 62.9253 13.3931 45.9727 39.6408 380.7252 179.4643 79.7052 48.3364 7.0059 33.0511 22.4832 11.1032 112.0309 11.8140 10.4780 0.02 -0.05 0.00 0.01 -0.06 0.03 -0.01 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