Gaussian 16 10-Apr-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 17 17 (5D, 7F) def2QZVP RM06L def2QZVP SP #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(superfine) sp guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.085 AuxInfo=1/0/N:14,6,1,5,2,4,12,3,13/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.1/rA:17nC3C3C3C3C3C3HHHHHC3O1CHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s3;s12;s12;s14;s14;s14;/rC:-1.8675,1.2346,.0003;-.4782,1.206,-.0002;.205,-.0141,-.0008;-.5298,-1.2044,-.0008;-1.9151,-1.1766,-.0003;-2.5868,.0443,.0003;-2.39,2.1854,.0008;.0738,2.1403,-.0001;.0206,-2.1393,-.0013;-2.4772,-2.1047,-.0004;-3.6719,.0672,.0006;1.6957,-.1047,-.0013;2.2529,-1.1851,-.0018;2.4863,1.1798,-.0013;2.2497,1.7875,-.8793;2.2503,1.787,.8773;3.5495,.9483,-.0017; g16 Output=PhAc1_optbbt_qznosolv.log nprocshared=20 mem=40GB oldchk=PhAc1_optbbt chk=PhAc1_optbbt_qznosolv #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(s 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=45,7=101,11=2,14=-4,24=110,25=1,30=1,74=-53,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 PhAc1 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 12 12 12 12 12 12 1 1 1 1 1 12 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 0 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 17 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 7 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. 0.000000 1.389579 0.000000 2.419562 1.398310 0.000000 2.781764 2.410958 1.398868 0.000000 2.411685 2.782358 2.417914 1.385594 0.000000 1.390806 2.407456 2.792398 2.406342 1.393451 0.000000 1.084962 2.148148 3.401768 3.866725 3.395408 2.150171 0.000000 2.142185 1.085240 2.158418 3.398802 3.867565 3.387099 2.464280 0.000000 3.866320 3.382310 2.133246 1.084919 2.161934 3.401007 4.951257 4.280024 0.000000 3.394571 3.867446 3.400763 2.145475 1.085090 2.151813 4.291057 4.952647 2.498094 0.000000 2.149096 3.390621 3.877687 3.389615 2.152481 1.085289 2.475851 4.281114 4.301536 2.478811 0.000000 3.806556 2.538425 1.493471 2.482409 3.766578 4.285098 4.683794 2.769589 2.635491 4.627498 5.370306 0.000000 4.778331 3.629898 2.359080 2.782759 4.168016 4.993399 5.737376 3.975820 2.427661 4.818687 6.055646 1.215666 0.000000 4.354111 2.964597 2.574833 3.844665 4.992512 5.198635 4.978959 2.596671 4.134773 5.951888 6.257849 1.508285 2.376429 0.000000 4.246197 2.924409 2.863267 4.177185 5.186911 5.215736 4.739174 2.373128 4.599979 6.185935 6.228808 2.158264 3.099459 1.093747 0.000000 4.246220 2.924431 2.863277 4.177192 5.186923 5.215755 4.739199 2.373154 4.599980 6.185945 6.228828 2.158261 3.099445 1.093748 1.756622 0.000000 5.424552 4.035941 3.480239 4.612486 5.863228 6.202557 6.067046 3.674446 4.688982 6.755942 7.274922 2.131979 2.496535 1.088141 1.778802 1.778801 0.000000 3.7023789 1.2247563 0.9255557 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 925 925 925 925 925 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -384.971511982913 -384.991732743067 -0.020220760154 -385.011500121963 -0.019767378896 -385.011557135173 -0.000057013209 -385.011834729620 -0.000277594447 -385.011839185181 -0.000004455561 -385.011842132008 -0.000002946828 -385.011842254753 -0.000000122744 -385.011842424736 -0.000000169984 -385.011842427844 -0.000000003108 -385.011842428299 -0.000000000455 -385.011842428745 -0.000000000445 -385.011842428776 -0.000000000031 -385.011842428773 0.000000000003 -385.011842429 14 3.832413396582e+02 -1.700657003153e+03 5.301451277235e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5368709120 LenX= 5366962468 LenY= 5366100356 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. PT7302.600S 2025-04-10T08:11:27.000 -10.06451 -10.06261 -10.06061 -10.05434 -1.00623 -0.83240 -0.74445 -0.72397 -0.70054 -0.59992 -0.57926 -0.52137 -0.48005 -0.43552 -0.42760 -0.41609 -0.41269 -0.39599 -0.38115 -0.35988 -0.35464 -0.32941 -0.32735 -0.31641 -0.24673 -0.24321 -0.21691 -0.08442 -0.04246 0.00630 0.02408 0.03720 0.05389 0.06943 0.07981 0.08482 0.08981 0.10463 0.10968 0.11851 0.12422 0.14415 0.15259 0.15785 0.16191 0.17227 0.17402 0.18043 0.18206 0.19070 0.20810 0.22815 0.23537 0.23594 0.24664 0.24703 0.25688 0.25943 0.26251 0.27660 0.28113 0.28202 0.28767 0.28939 0.29353 0.30359 0.31426 0.31445 0.32274 0.33425 0.34698 0.35960 0.37901 0.38137 0.39252 0.39997 0.41098 0.41564 0.42397 0.43647 0.44388 0.45386 0.46040 0.46624 0.47328 0.48133 0.49574 0.50328 0.51131 0.52701 0.53025 0.53852 0.54888 0.55439 0.57443 0.59362 0.60410 0.60481 0.61752 0.64445 0.64656 0.66471 0.66743 0.68019 0.68688 0.69516 0.69647 0.70344 0.70893 0.70925 0.73576 0.73817 0.73885 0.75586 0.76711 0.77858 0.77947 0.79157 0.81629 0.82329 0.82433 0.83207 0.84647 0.85930 0.86410 0.87315 0.88494 0.89167 0.89868 0.89904 0.91229 0.91521 0.92095 0.93824 0.93895 0.95926 0.96003 0.96904 0.98649 0.98986 1.00322 1.00362 1.00998 1.02442 1.02874 1.03341 1.04206 1.06346 1.08399 1.08612 1.09438 1.10908 1.11848 1.13118 1.15567 1.15789 1.16773 1.17564 1.19958 1.21674 1.23314 1.26258 1.26963 1.27151 1.28713 1.30948 1.32405 1.32788 1.36014 1.37442 1.39324 1.39859 1.41758 1.43472 1.43665 1.45193 1.47500 1.47932 1.51739 1.51759 1.54211 1.56028 1.56941 1.58301 1.60065 1.61082 1.61193 1.63995 1.66448 1.67533 1.69979 1.72211 1.73064 1.74897 1.75321 1.75906 1.76418 1.78660 1.79728 1.80250 1.81695 1.82100 1.86206 1.87187 1.87895 1.87988 1.88316 1.90893 1.91028 1.92492 1.92826 1.94527 1.94989 1.95481 1.97751 1.98224 2.00073 2.00494 2.02959 2.03184 2.03748 2.03916 2.05523 2.06262 2.07644 2.07737 2.09434 2.09815 2.12041 2.13066 2.13258 2.14170 2.15106 2.16376 2.19659 2.19780 2.21262 2.23244 2.24386 2.24966 2.25730 2.26178 2.26489 2.27689 2.28152 2.30063 2.30536 2.30942 2.31140 2.31582 2.32607 2.35103 2.35658 2.38517 2.39573 2.41302 2.41518 2.42759 2.44963 2.45260 2.47755 2.49243 2.49655 2.51523 2.52836 2.53813 2.54789 2.55031 2.57522 2.57557 2.57994 2.59288 2.59362 2.61549 2.61769 2.62735 2.64124 2.65065 2.65373 2.66507 2.67984 2.69304 2.70180 2.70833 2.71667 2.72845 2.73692 2.76441 2.77071 2.78574 2.78863 2.80058 2.81121 2.81646 2.83549 2.84525 2.85363 2.85981 2.87763 2.88643 2.90255 2.90509 2.94857 2.95136 2.96732 2.97941 2.99883 3.02158 3.02923 3.03266 3.06892 3.07142 3.09519 3.11757 3.11864 3.13504 3.14169 3.14374 3.20413 3.23251 3.23678 3.26801 3.26813 3.29527 3.30145 3.31228 3.32976 3.34506 3.35176 3.39795 3.40910 3.43330 3.43565 3.44682 3.44689 3.46549 3.48623 3.50098 3.51549 3.53086 3.53678 3.55463 3.55926 3.59646 3.61249 3.62234 3.63058 3.63293 3.66706 3.69168 3.71044 3.71191 3.74010 3.75271 3.78763 3.82029 3.84362 3.85337 3.92139 3.93361 3.94834 3.96878 3.97245 3.98202 4.02701 4.04499 4.06171 4.09135 4.12745 4.16008 4.18751 4.19100 4.19891 4.21228 4.25583 4.27811 4.29229 4.31780 4.32482 4.40829 4.44695 4.45791 4.48242 4.48733 4.53756 4.60930 4.63718 4.65330 4.68006 4.73280 4.74007 4.81577 4.85806 4.86991 4.87950 4.92393 4.94558 4.97701 5.00410 5.04701 5.05766 5.07300 5.11485 5.15342 5.16038 5.19911 5.20646 5.22667 5.24753 5.26091 5.26707 5.28708 5.30267 5.30736 5.32711 5.34164 5.35878 5.37903 5.40160 5.41603 5.42874 5.46294 5.47181 5.49898 5.52530 5.53125 5.53778 5.54858 5.55819 5.56605 5.57775 5.61749 5.63841 5.64713 5.65831 5.68864 5.68998 5.72417 5.73127 5.77306 5.77907 5.78815 5.78996 5.82781 5.84179 5.86837 5.87971 5.88739 5.91345 5.94882 5.95703 5.95721 5.98598 6.00894 6.03206 6.04935 6.05107 6.06871 6.07500 6.08518 6.08707 6.09482 6.11129 6.13765 6.14461 6.15427 6.17016 6.17127 6.18932 6.21468 6.21875 6.22875 6.23365 6.24622 6.27174 6.28244 6.29488 6.30693 6.31450 6.32125 6.33381 6.34203 6.34617 6.36115 6.37244 6.37970 6.38734 6.40608 6.41288 6.42946 6.43357 6.43948 6.44923 6.45973 6.49363 6.50090 6.50171 6.51205 6.51801 6.54082 6.54254 6.54593 6.58918 6.59269 6.61240 6.61481 6.62371 6.64860 6.65309 6.67925 6.70366 6.71370 6.72428 6.73650 6.73686 6.75116 6.77076 6.77368 6.78272 6.78859 6.80511 6.83029 6.83816 6.85840 6.86503 6.88639 6.88723 6.90619 6.92743 6.93170 6.93529 6.96148 6.97210 6.97462 7.01923 7.02973 7.07196 7.07461 7.13043 7.16030 7.16294 7.17862 7.18615 7.20384 7.21796 7.23894 7.26301 7.27215 7.30709 7.31133 7.34929 7.37702 7.38373 7.39599 7.43716 7.45517 7.46126 7.46474 7.49357 7.51760 7.57688 7.58913 7.60692 7.62538 7.63484 7.66334 7.66476 7.67119 7.70681 7.71133 7.71295 7.75572 7.77314 7.78048 7.79694 7.79716 7.81940 7.85042 7.88416 7.89303 7.90523 7.92708 7.92715 7.96070 7.98961 8.03256 8.06010 8.06395 8.08399 8.12428 8.13119 8.14364 8.16794 8.17542 8.18345 8.19648 8.21287 8.22505 8.24751 8.26911 8.29479 8.30018 8.31490 8.36257 8.40088 8.41972 8.45056 8.47425 8.49195 8.52101 8.52936 8.52971 8.54899 8.55739 8.55745 8.57531 8.57953 8.58842 8.60990 8.61872 8.62307 8.65036 8.65228 8.68080 8.68848 8.69244 8.70903 8.71851 8.73047 8.73613 8.75847 8.77041 8.77546 8.82545 8.83051 8.85673 8.86263 8.87361 8.87622 8.92235 8.92727 8.94735 8.96257 8.97815 9.01549 9.01764 9.03338 9.05072 9.07725 9.10139 9.14903 9.16557 9.16850 9.18993 9.21013 9.22293 9.23617 9.25686 9.28471 9.29226 9.30875 9.30965 9.36314 9.39607 9.53897 9.61500 9.68454 9.69617 9.73821 9.81277 9.82154 9.83339 9.88143 9.88733 9.89930 9.94871 9.96962 10.00293 10.02744 10.06719 10.15959 10.20071 10.22779 10.23924 10.26775 10.27934 10.29766 10.32960 10.33389 10.34299 10.34579 10.39389 10.40888 10.53983 10.55102 10.56439 10.57879 10.62927 10.65130 10.69262 10.83150 10.87855 10.93684 10.99043 11.05331 11.10029 11.24101 11.27612 11.32743 11.44617 11.80901 11.90087 11.99849 12.06187 12.17830 12.20695 12.28668 12.39398 12.50916 12.55143 12.70342 12.77714 12.88728 13.05259 13.31098 13.52834 13.52988 13.84202 14.56826 14.79172 28.11265 28.56070 28.71941 28.76123 29.15997 29.28312 29.34817 29.61993 48.61427 148.87835 149.30218 149.43029 149.48750 149.84216 149.96849 150.08274 150.32803 255.86624 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C C C H H H H H C O C H H H -0.194467 0.034487 -0.690936 0.136040 -0.195092 -0.069353 0.166725 0.176530 0.223154 0.179407 0.170186 0.110251 -0.371522 0.018006 0.042122 0.042121 0.222340 -0.00000 -1.9489 2.3145 0.0013 3.0257 -51.5598 -50.1455 -54.1659 6.2687 0.0022 -0.0027 0.3973 1.8116 -2.2088 6.2687 0.0022 -0.0027 -14.0340 -5.2281 0.0997 -6.8025 11.5440 0.0503 9.1692 -2.4927 0.0368 -0.0138 -1096.1479 -407.1927 -62.5123 14.1525 0.1822 -12.6193 -0.0347 0.1787 -0.0429 -262.9594 -208.7084 -84.9438 -0.0322 0.0682 -5.6561 GINC-DEV1 QSB14101 2025-04-10T00:00:00.000 0 PhAc1 0 1 Version=ES64L-G16RevC.01 HF=-385.0118424 RMSD=1.691e-09 Dipole=-0.7667475,0.9106015,0.0005308 Quadrupole=0.2953581,1.3468652,-1.6422233,4.6605905,0.0016085,-0.0019997 PG=C01 [X(C8H8O1)] 0 -1.8674669454 1.2346119904 0.000331473 0 -0.4781828023 1.205980271 -0.000174667 0 0.2049798093 -0.0140855377 -0.0007645882 0 -0.5298158683 -1.2044243529 -0.0008365956 0 -1.9151303158 -1.1766014029 -0.0003323207 0 -2.5868080355 0.0442806804 0.0002528565 0 -2.3900451936 2.1854292726 0.0007883428 0 0.0738226745 2.1403441997 -0.0001078569 0 0.0206059991 -2.1393488055 -0.001297732 0 -2.477248468 -2.1047412486 -0.0003923415 0 -3.6718540816 0.0672210744 0.0006475705 0 1.6956999552 -0.104680929 -0.0013257382 0 2.2528764088 -1.1851432975 -0.0018270108 0 2.486298664 1.1797943286 -0.0012503485 0 2.2496616316 1.7875124587 -0.879296327 0 2.2503157209 1.7870017053 0.8773252374 0 3.5495209714 0.9482579585 -0.0017123844