Gaussian 16 2-Jun-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 55 55 (5D, 7F) def2TZVP RPBEPBE def2TZVP SP #p pbepbe/def2tzvp symmetry=none scf=(maxcycle=128,xqc) scrf(cpcm,solvent=methanol) empiricaldispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 653.7856384000003 AuxInfo=1/0/N:16,17,20,19,21,18;26,27,30,29,31,28;36,37,40,39,41,38;46,47,50,49,51,48;3,4,5,6,7,8,2;10,11,12,13,14,15,9;1/E:4*(1,2,3,4)(5,6);2*(1,2,3,4,5,6);/CRV:3*1.3,2.3,3.3,4.3,5.2,6.2;1.3,2.3,3.3,4.3,5-1,6.2;2*7.6;/rA:55ZnSi6FFFF2F2F2Si6FFF2FFF2C3C3N2C3C3N2HHHHC3C3N2C3C3N2HHHHC3C3N2C3C3N2HHHHC3C3N2C3C3NHHHH/rB:;s2;s2;s2;s1s2;s1s2;s1s2;;s9;s9;s1s9;s9;s9;s1s9;;s16;s17;s18;s19;s16s20;s16;s17;s19;s20;;s26;s27;s28;s29;s26s30;s26;s27;s29;s30;;s36;s37;s38;s39;s36s40;s36;s37;s39;s40;;s46;s47;s48;s49;s1s46s50;s46;s47;s49;s50;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian16c01/g16/l1.exe "/scr/bastian/Gau-212364.inp" -scrdir="/scr/bastian/" nproc=40 mem=400MW chk=g41.chk #p pbepbe/def2tzvp symmetry=none scf=(maxcycle=128,xqc) scrf(cpcm,solv 1/29=2,38=1,172=1/1 2/12=2,15=3,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=2101,72=3,74=1009,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,7=128,8=3,13=1,38=6,53=3/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Molecule Name 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 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 46 47 48 49 50 51 52 53 54 55 64 28 19 19 19 19 19 19 28 19 19 19 19 19 19 12 12 14 12 12 14 1 1 1 1 12 12 14 12 12 14 1 1 1 1 12 12 14 12 12 14 1 1 1 1 12 12 14 12 12 14 1 1 1 1 63.9291454 27.9769284 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 27.9769284 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 18.9984032 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 1 1 0 1 1 1 1 1 1 0 0 2 0 0 2 1 1 1 1 0 0 2 0 0 2 1 1 1 1 0 0 2 0 0 2 1 1 1 1 0 0 2 0 0 2 1 1 1 1 25.5000000 12.2500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 12.2500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian16c01/g16/l101.exe) 0.10000e-02 0.10000e-05 F 55 1.00e+00 60 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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. PrsmSu: requested number of processors reduced to: 35 ShMem 1 Linda. Grimme-D3 -0.0544258319 C-PCM UFF Total charges None On-the-fly selection Methanol 32.613000 1.765709 0.0958113 0.0795181 0.0749396 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= 1447 1438 1439 1442 1447 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 1 1 -4611.70077370789 -4611.85298381336 -0.152210105474 -4612.91273265012 -1.059748836753 -4612.91136415126 0.001368498860 -4612.91494136878 -0.003577217522 -4612.91501999882 -0.000078630043 -4612.91510336627 -0.000083367445 -4612.91511457432 -0.000011208055 -4612.91511574819 -0.000001173867 -4612.91511582676 -0.000000078573 -4612.91511582970 -0.000000002939 -4612.91511583140 -0.000000001699 -4612.91511583181 -0.000000000413 -4612.91511583 13 4.599800180915e+03 -2.476271026264e+04 8.688659024737e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 419430400 LenX= 414670117 LenY= 412324625 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. PT18136.900S Thu Jun 2 23:59:48 2022 -36.69437 -36.69383 -24.21085 -24.20712 -24.20600 -24.20465 -24.20355 -24.18933 -24.18782 -24.18709 -24.18135 -24.18071 -24.17968 -24.17760 -14.04395 -14.01312 -14.00073 -14.00069 -13.99485 -13.99433 -13.99310 -13.99199 -9.94294 -9.94169 -9.93940 -9.93926 -9.92775 -9.92739 -9.92202 -9.92175 -9.92091 -9.92058 -9.91996 -9.91954 -9.91797 -9.91662 -9.91302 -9.91201 -5.10826 -5.10083 -4.60025 -3.51995 -3.51951 -3.51934 -3.51282 -3.51240 -3.51136 -3.03502 -3.03325 -3.03242 -1.06734 -1.05949 -1.02671 -1.02394 -1.02386 -1.02353 -1.02240 -1.00827 -1.00651 -1.00545 -1.00097 -0.99330 -0.91560 -0.89289 -0.88813 -0.88484 -0.84690 -0.82513 -0.82016 -0.81719 -0.71757 -0.69839 -0.69363 -0.69052 -0.61054 -0.60780 -0.58886 -0.58868 -0.58443 -0.58376 -0.58108 -0.58099 -0.49635 -0.48720 -0.48204 -0.48121 -0.46497 -0.46032 -0.45978 -0.45733 -0.45536 -0.45209 -0.44215 -0.43382 -0.43278 -0.42641 -0.42300 -0.42269 -0.42048 -0.41830 -0.41505 -0.40707 -0.40514 -0.40130 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3.98718 3.98904 3.99638 3.99861 4.00324 4.00404 4.00899 4.01711 4.01863 4.03129 4.03466 4.05371 4.06278 4.06429 4.08615 4.09864 4.11501 4.12690 4.12989 4.13256 4.13983 4.14558 4.15043 4.15415 4.16301 4.17079 4.18101 4.18834 4.20551 4.20798 4.22160 4.25225 4.26519 4.27135 4.27483 4.28073 4.29101 4.30267 4.30651 4.31467 4.32019 4.33002 4.33321 4.34038 4.34347 4.35652 4.36275 4.38140 4.41544 4.43996 4.46159 4.46914 4.47366 4.47735 4.48476 4.48997 4.50174 4.51254 4.53516 4.55324 4.55829 4.57123 4.58054 4.58512 4.59202 4.59390 4.60554 4.61312 4.61773 4.62039 4.62463 4.62926 4.63165 4.63990 4.64423 4.66026 4.66405 4.68059 4.69029 4.75289 4.75852 4.76235 4.76488 4.77504 4.77636 4.78312 4.79347 4.83529 4.88991 4.90187 4.91066 4.92799 4.93066 4.93912 4.94771 4.95206 4.95542 4.95686 4.96273 4.97201 4.99478 5.00565 5.01138 5.01717 5.03212 5.03509 5.04555 5.04814 5.05437 5.05813 5.06681 5.07442 5.08282 5.09798 5.11801 5.18774 5.20253 5.20818 5.21079 5.21879 5.22445 5.24298 5.25465 5.25746 5.27372 5.27793 5.28335 5.28840 5.29152 5.29814 5.30568 5.31031 5.31727 5.33949 5.34814 5.35955 5.36046 5.36348 5.37722 5.40506 5.51269 5.53098 5.53314 5.56698 5.57446 5.57690 5.58592 5.59217 5.59488 5.59587 5.59824 5.60292 5.60615 5.60818 5.61171 5.61610 5.70974 5.71441 5.72871 5.75047 5.99338 5.99878 6.01189 6.01710 6.05625 6.05967 6.06413 6.07180 6.08732 6.10115 6.39327 6.39441 6.39919 6.40537 6.43266 6.43986 6.47451 6.73532 6.73768 6.74260 6.74360 6.74503 6.74551 6.74763 6.75016 6.75179 6.75211 6.75390 6.75607 6.75784 6.75842 6.75919 6.75986 6.76054 6.76126 6.76426 6.76561 6.76597 6.76864 6.76920 6.77240 6.77507 6.77641 6.77765 6.78175 6.78204 6.78265 6.78385 6.78540 6.78621 6.78702 6.78796 6.78957 6.78969 6.79133 6.79287 6.79421 6.79479 6.79570 6.79938 6.79977 6.80352 6.80442 6.80791 6.81310 6.81488 6.81838 6.82114 6.82146 6.82203 6.82451 6.82963 6.83310 6.83561 6.83943 6.85178 6.85903 6.86495 6.87855 6.88555 6.89003 6.89349 6.90409 6.91948 6.93473 6.93956 6.94313 6.95152 6.95268 6.95420 6.95679 6.95835 6.96452 6.97005 6.99092 7.17790 7.19337 7.20234 7.20874 7.21443 7.23724 8.15962 8.16191 8.16990 8.17911 8.18733 8.19083 8.20179 8.20293 8.21697 8.22196 8.22564 8.23232 8.23607 8.24080 8.24352 8.24868 8.25345 8.25803 8.26067 8.26759 8.27621 8.28383 8.32189 8.34658 8.37669 8.38159 8.39320 8.45693 8.47124 8.48933 8.49751 8.54955 8.55467 8.56080 8.56604 8.56849 8.57125 8.57247 8.58366 8.58716 8.59156 8.60123 8.60455 8.61998 8.64600 8.65225 8.66162 8.66771 8.67691 8.68360 8.68747 8.69651 8.71361 8.72674 8.92983 8.93604 8.95258 8.95944 8.97629 8.99234 11.32358 11.34629 22.11674 22.16532 22.16828 22.20718 22.30226 22.31684 22.33107 22.36683 22.47472 22.49175 22.50103 22.52429 22.57693 22.58737 22.58856 22.61621 31.87897 31.92279 31.92700 31.97044 32.16604 32.19988 32.21153 32.21340 56.65066 56.69265 56.70863 56.72930 56.73236 56.77427 56.83141 56.85151 56.88178 56.91824 56.96577 56.98913 Mulliken charges: 1 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 46 47 48 49 50 51 52 53 54 55 Zn Si F F F F F F Si F F F F F F C C N C C N H H H H C C N C C N H H H H C C N C C N H H H H C C N C C N H H H H 0.671332 0.802226 -0.387422 -0.389215 -0.383063 -0.378361 -0.373389 -0.352268 0.857850 -0.392770 -0.396378 -0.372295 -0.383204 -0.382410 -0.382207 -0.013307 -0.007193 -0.210575 -0.060466 -0.039721 -0.195771 0.111875 0.120009 0.140920 0.123872 -0.052862 -0.048580 -0.202011 -0.050422 -0.041816 -0.222465 0.134951 0.135852 0.164836 0.132468 -0.044734 -0.043743 -0.236908 -0.038773 -0.020864 -0.207507 0.128470 0.124450 0.162399 0.123354 -0.030504 -0.058066 -0.164115 -0.056200 -0.006161 0.066044 0.173044 0.148615 0.139222 0.163957 -2.00000 -9.1087 -13.9878 1.8259 16.7917 -281.5386 -275.5978 -345.4120 -4.7107 25.8383 -4.8700 19.3109 25.2517 -44.5625 -4.7107 25.8383 -4.8700 -571.3085 493.7451 339.2558 -125.5930 217.7825 127.7343 -263.0756 127.3018 35.0931 36.7783 -7545.2025 -8414.1890 -8868.3794 705.0443 267.6917 564.6319 -693.5956 373.6678 -906.8702 -2975.5072 -2775.6842 -3089.3263 -446.5906 102.5121 238.8155 GINC-AE16 BASTIAN 2022-06-02T00:00:00.000 0 Molecule Name -2 1 Version=ES64L-G16RevC.01 HF=-4612.9151158 RMSD=3.038e-09 Dipole=-1.3476131,-8.0747052,-0.6056495 Quadrupole=14.357154,18.7739947,-33.1311488,-3.502293,19.210173,-3.6207611 PG=Unknown 0 -0.3768034176 0.71556424 -0.8389318848 0 1.3726928829 0.8999106254 -3.0191776597 0 3.0368594007 0.7656829064 -2.8188547541 0 1.4614110365 2.2512090603 -4.0058065609 0 1.2895347033 -0.2177733711 -4.2897575582 0 1.1247137552 -0.4379014565 -1.8381688174 0 1.2397276716 1.9139536891 -1.5406504771 0 -0.4099236153 1.0002885697 -2.9828812153 0 -0.6303867665 1.6337694149 2.022328825 0 0.0739583408 1.0575867791 3.445781495 0 -1.4959779411 2.8888894734 2.7287145916 0 -1.3069586 2.0559160778 0.3717827298 0 0.696500763 2.6393012606 1.6720256551 0 -1.9624731365 0.5552240691 2.1820834001 0 0.2134792991 0.3361457082 1.0670438699 0 0.7189928054 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