Entering Gaussian System, Link 0=g16 Initial command: /public/software/apps/Gaussian/g16/l1.exe "/public/home/WCH_HG/tmp/Gau-29723.inp" -scrdir="/public/home/WCH_HG/tmp/" Entering Link 1 = /public/software/apps/Gaussian/g16/l1.exe PID= 29724. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Apr-2024 ****************************************** %nprocshared=32 Will use up to 32 processors via shared memory. %mem=100GB %chk=/public/home/WCH_HG/PiAct/pcm/sp-smd/DSDPBEP86D3/MnCO3C6H6PMe3-mod2-sp-smd- DSDPBEP86d3.chk --------------------------------------------------------------- #p scrf=(smd,solvent=nitromethane) dsdpbep86 def2tzvpp em=gd3bj --------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=9,25=1,30=1,70=32201,72=15,74=-77,124=41/1,2,3; 4//1; 5/5=2,38=5,53=15/2; 8/10=1/1; 9/16=-3/6; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Wed Apr 17 18:38:41 2024, MaxMem= 13421772800 cpu: 5.3 elap: 0.2 (Enter /public/software/apps/Gaussian/g16/l101.exe) ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.38586 0.23512 -1.18487 C -0.12914 -1.06306 -1.30386 C -0.38087 -1.85213 -0.14494 C -0.12643 -1.25109 1.12141 C 0.38718 0.05048 1.20198 H 0.44963 0.86383 -2.07402 H -0.46776 -1.4249 -2.27672 H -0.80164 -2.85312 -0.22208 H -0.46308 -1.75821 2.02776 H 0.45105 0.53572 2.17683 Mn -1.48636 -0.00665 -0.0008 C -2.73735 -0.16123 -1.30174 C -2.73612 -0.36719 1.25985 O -3.51786 -0.60711 2.06779 O -3.51995 -0.26793 -2.13693 C -1.62645 1.78603 0.14239 O -1.66504 2.93229 0.23429 C 1.17911 0.61459 0.04468 H 1.24372 1.70971 0.12897 P 2.9627 0.0802 0.00535 C 3.09558 -1.70764 -0.21505 H 2.59646 -2.21989 0.61823 H 2.62479 -1.99978 -1.16304 H 4.15912 -1.98538 -0.23276 C 3.73959 0.54486 1.56941 H 4.79756 0.24642 1.55508 H 3.66494 1.63275 1.70678 H 3.22645 0.03216 2.39537 C 3.78438 0.9163 -1.36926 H 3.7265 2.00362 -1.21927 H 4.83779 0.60466 -1.41265 H 3.2836 0.64732 -2.31002 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 NAtoms= 32 NQM= 32 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 55 12 12 16 16 12 16 12 1 31 AtmWgt= 54.9380463 12.0000000 12.0000000 15.9949146 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 30.9737634 NucSpn= 5 0 0 0 0 0 0 0 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 33.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 3.4532000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 1.1316000 AtZNuc= 25.0000000 6.0000000 6.0000000 8.0000000 8.0000000 6.0000000 8.0000000 6.0000000 1.0000000 15.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 1 1 1 12 1 1 1 12 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 0 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 Leave Link 101 at Wed Apr 17 18:38:41 2024, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 (Enter /public/software/apps/Gaussian/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385861 0.235115 -1.184870 2 6 0 -0.129137 -1.063063 -1.303862 3 6 0 -0.380867 -1.852125 -0.144935 4 6 0 -0.126433 -1.251085 1.121407 5 6 0 0.387184 0.050484 1.201975 6 1 0 0.449628 0.863825 -2.074020 7 1 0 -0.467756 -1.424900 -2.276720 8 1 0 -0.801638 -2.853124 -0.222080 9 1 0 -0.463078 -1.758212 2.027764 10 1 0 0.451052 0.535722 2.176832 11 25 0 -1.486355 -0.006651 -0.000796 12 6 0 -2.737348 -0.161225 -1.301735 13 6 0 -2.736122 -0.367191 1.259848 14 8 0 -3.517859 -0.607106 2.067792 15 8 0 -3.519953 -0.267931 -2.136931 16 6 0 -1.626450 1.786028 0.142390 17 8 0 -1.665036 2.932293 0.234289 18 6 0 1.179109 0.614585 0.044683 19 1 0 1.243720 1.709709 0.128971 20 15 0 2.962699 0.080199 0.005345 21 6 0 3.095578 -1.707636 -0.215051 22 1 0 2.596460 -2.219891 0.618230 23 1 0 2.624794 -1.999776 -1.163041 24 1 0 4.159123 -1.985383 -0.232763 25 6 0 3.739587 0.544864 1.569413 26 1 0 4.797556 0.246421 1.555078 27 1 0 3.664943 1.632747 1.706779 28 1 0 3.226453 0.032159 2.395372 29 6 0 3.784378 0.916303 -1.369255 30 1 0 3.726500 2.003616 -1.219268 31 1 0 4.837785 0.604663 -1.412645 32 1 0 3.283602 0.647324 -2.310020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401659 0.000000 3 C 2.454772 1.424464 0.000000 4 C 2.791084 2.432548 1.424643 0.000000 5 C 2.393976 2.790303 2.454382 1.401562 0.000000 6 H 1.090839 2.154300 3.433289 3.874977 3.376028 7 H 2.162510 1.091807 2.175909 3.419646 3.874145 8 H 3.445916 2.197004 1.088576 2.197132 3.445602 9 H 3.874928 3.419719 2.176281 1.091783 2.162465 10 H 3.375745 3.874011 3.432857 2.154087 1.090817 11 Mn 2.228379 2.157783 2.156074 2.158088 2.227122 12 C 3.150425 2.759725 3.122552 3.725089 4.009499 13 C 4.010760 3.721991 3.118601 2.758788 3.151641 14 O 5.150551 4.802019 4.035710 3.579403 4.053569 15 O 4.051525 3.581043 4.041235 4.806177 5.149311 16 C 2.866417 3.528585 3.856189 3.525986 2.861740 17 O 3.673549 4.548380 4.968255 4.544769 3.667812 18 C 1.511635 2.518846 2.924746 2.518829 1.511516 19 H 2.153260 3.409694 3.924407 3.410066 2.153606 20 P 2.842658 3.546903 3.864698 3.544100 2.840085 21 C 3.472376 3.464069 3.480153 3.517942 3.526237 22 H 3.763638 3.530095 3.095505 2.933585 3.221220 23 H 3.163548 2.912284 3.176844 3.653559 3.847566 24 H 4.480472 4.515208 4.542794 4.554005 4.520039 25 C 4.350804 5.080174 5.065835 4.286287 3.408523 26 H 5.193313 5.844706 5.840377 5.164907 4.428821 27 H 4.589922 5.543139 5.651704 4.799342 3.674519 28 H 4.574744 5.113104 4.797546 3.809402 3.079932 29 C 3.471013 4.386088 5.149021 5.118145 4.347619 30 H 3.780033 4.927232 5.735102 5.560300 4.563789 31 H 4.473039 5.240559 5.905694 5.874409 5.191455 32 H 3.135727 3.947729 4.935906 5.196825 4.591249 6 7 8 9 10 6 H 0.000000 7 H 2.474054 0.000000 8 H 4.337172 2.524450 0.000000 9 H 4.953054 4.317372 2.524926 0.000000 10 H 4.263496 4.952007 4.336852 2.473861 0.000000 11 Mn 2.967156 2.868589 2.936020 2.868818 2.964756 12 C 3.435690 2.774620 3.486968 4.336846 4.769912 13 C 4.772743 4.332614 3.481121 2.773331 3.437178 14 O 5.921081 5.370912 4.203090 3.264710 4.131610 15 O 4.128245 3.267113 4.211783 5.376812 5.918048 16 C 3.173804 4.183865 4.725980 4.179678 3.165159 17 O 3.752153 5.169504 5.867263 5.163535 3.740970 18 C 2.254588 3.501510 4.002440 3.501365 2.254406 19 H 2.489834 4.306074 5.012601 4.306396 2.490041 20 P 3.354602 4.386475 4.777692 4.382452 3.351302 21 C 4.131492 4.126472 4.062079 4.206758 4.212752 22 H 4.622381 4.289775 3.557271 3.400104 3.824319 23 H 3.709642 3.336859 3.654319 4.446858 4.723204 24 H 5.026785 5.089195 5.036094 5.150372 5.090374 25 C 4.919367 6.031123 5.947982 4.814212 3.344175 26 H 5.697018 6.723057 6.642021 5.649447 4.400269 27 H 5.022343 6.503589 6.617695 5.351840 3.428339 28 H 5.327090 6.131773 5.603698 4.117427 2.829167 29 C 3.408813 4.938154 6.046167 6.060829 4.881663 30 H 3.573180 5.519485 6.714636 6.499779 4.941333 31 H 4.445279 5.745826 6.721371 6.746758 5.668556 32 H 2.852013 4.285780 5.770773 6.216155 5.307319 11 12 13 14 15 11 Mn 0.000000 12 C 1.811441 0.000000 13 C 1.811389 2.569850 0.000000 14 O 2.960846 3.487366 1.149541 0.000000 15 O 2.960889 1.149526 3.487456 4.218381 0.000000 16 C 1.803837 2.666718 2.667665 3.607172 3.605469 17 O 2.953741 3.616501 3.617401 4.395683 4.393727 18 C 2.737280 4.213473 4.215394 5.258042 5.255422 19 H 3.227389 4.625604 4.629421 5.639086 5.633645 20 P 4.449906 5.852972 5.852392 6.835474 6.836323 21 C 4.892174 6.131500 6.162860 7.082379 7.037871 22 H 4.685190 6.031076 5.681602 6.487465 6.986528 23 H 4.714330 5.670280 6.105337 7.078842 6.457992 24 H 5.986703 7.213291 7.238151 8.131928 8.095907 25 C 5.484541 7.119883 6.546944 7.365184 8.191370 26 H 6.478605 8.068602 7.564389 8.374814 9.114628 27 H 5.669154 7.297864 6.721096 7.532590 8.367163 28 H 5.287125 7.019467 6.082861 6.782456 8.133008 29 C 5.523147 6.610487 7.146780 8.213205 7.439421 30 H 5.718366 6.817233 7.316572 8.372656 7.649386 31 H 6.508592 7.614560 8.090166 9.132284 8.434322 32 H 5.339727 6.158103 7.071794 8.185274 6.867024 16 17 18 19 20 16 C 0.000000 17 O 1.150590 0.000000 18 C 3.041872 3.673810 0.000000 19 H 2.871216 3.157003 1.100262 0.000000 20 P 4.897849 5.440844 1.862340 2.371808 0.000000 21 C 5.884811 6.662904 3.022090 3.902048 1.806263 22 H 5.840101 6.697220 3.220574 4.184619 2.408355 23 H 5.840337 6.684346 3.222342 4.163765 2.409482 24 H 6.916440 7.636917 3.964504 4.720607 2.398907 25 C 5.689573 6.057419 2.980891 3.108229 1.807146 26 H 6.755289 7.122042 3.938273 4.099359 2.407489 27 H 5.519932 5.680292 3.158890 2.890973 2.407993 28 H 5.630511 6.083397 3.171211 3.447024 2.405016 29 C 5.684941 6.027577 2.979544 3.054360 1.806586 30 H 5.527706 5.660736 3.164835 2.840480 2.404704 31 H 6.752784 7.100488 3.938250 4.063866 2.408673 32 H 5.605316 6.015281 3.158257 3.352381 2.405312 21 22 23 24 25 21 C 0.000000 22 H 1.098126 0.000000 23 H 1.098029 1.795043 0.000000 24 H 1.099357 1.794742 1.794377 0.000000 25 C 2.944964 3.139325 3.896699 3.134645 0.000000 26 H 3.138220 3.435870 4.141795 2.930004 1.099351 27 H 3.895609 4.143599 4.744787 4.134840 1.099059 28 H 3.139797 2.937151 4.141625 3.442011 1.099264 29 C 2.948167 3.898328 3.144945 3.138762 2.962388 30 H 3.896140 4.742510 4.152597 4.131884 3.147200 31 H 3.133088 4.138369 3.426767 2.925926 3.178409 32 H 3.157544 4.155446 2.959177 3.465931 3.907483 26 27 28 29 30 26 H 0.000000 27 H 1.796587 0.000000 28 H 1.794538 1.796751 0.000000 29 C 3.166543 3.160624 3.907097 0.000000 30 H 3.454257 2.950099 4.147567 1.099134 0.000000 31 H 2.989538 3.487595 4.174344 1.099395 1.797058 32 H 4.170343 4.153451 4.745778 1.099166 1.795947 31 32 31 H 0.000000 32 H 1.795156 0.000000 Stoichiometry C12H15MnO3P(1+) Framework group C1[X(C12H15MnO3P)] Deg. of freedom 90 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385861 0.235115 1.184870 2 6 0 0.129137 -1.063063 1.303862 3 6 0 0.380867 -1.852125 0.144935 4 6 0 0.126433 -1.251085 -1.121407 5 6 0 -0.387184 0.050484 -1.201975 6 1 0 -0.449628 0.863825 2.074020 7 1 0 0.467756 -1.424900 2.276720 8 1 0 0.801638 -2.853124 0.222080 9 1 0 0.463078 -1.758212 -2.027764 10 1 0 -0.451052 0.535722 -2.176832 11 25 0 1.486355 -0.006651 0.000796 12 6 0 2.737348 -0.161225 1.301735 13 6 0 2.736122 -0.367191 -1.259848 14 8 0 3.517859 -0.607106 -2.067792 15 8 0 3.519953 -0.267931 2.136931 16 6 0 1.626450 1.786028 -0.142390 17 8 0 1.665036 2.932293 -0.234289 18 6 0 -1.179109 0.614585 -0.044683 19 1 0 -1.243720 1.709709 -0.128971 20 15 0 -2.962699 0.080199 -0.005345 21 6 0 -3.095578 -1.707636 0.215051 22 1 0 -2.596460 -2.219891 -0.618230 23 1 0 -2.624794 -1.999776 1.163041 24 1 0 -4.159123 -1.985383 0.232763 25 6 0 -3.739587 0.544864 -1.569413 26 1 0 -4.797556 0.246421 -1.555078 27 1 0 -3.664943 1.632747 -1.706779 28 1 0 -3.226453 0.032159 -2.395372 29 6 0 -3.784378 0.916303 1.369255 30 1 0 -3.726500 2.003616 1.219268 31 1 0 -4.837785 0.604663 1.412645 32 1 0 -3.283602 0.647324 2.310020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7271019 0.2536681 0.2529945 Leave Link 202 at Wed Apr 17 18:38:41 2024, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /public/software/apps/Gaussian/g16/l301.exe) Standard basis: def2TZVPP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 893 symmetry adapted cartesian basis functions of A symmetry. There are 781 symmetry adapted basis functions of A symmetry. 781 basis functions, 1219 primitive gaussians, 893 cartesian basis functions 75 alpha electrons 75 beta electrons nuclear repulsion energy 1767.4321916217 Hartrees. IExCor= 1004 DFT=T Ex+Corr=DSDPBEP86 ExCW=0 ScaHFX= 0.690000 ScaDFX= 0.310000 0.310000 0.440000 0.440000 ScalE2= 0.220000 0.520000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NAtoms= 32 NActive= 32 NUniq= 32 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned on. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0332004931 Hartrees. Nuclear repulsion after empirical dispersion term = 1767.3989911285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 32. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : NitroMethane, Eps= 36.562000 Eps(inf)= 1.909095 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 32 GePol: Total number of spheres = 32 GePol: Number of exposed spheres = 31 ( 96.88%) GePol: Number of points = 2592 GePol: Average weight of points = 0.13 GePol: Minimum weight of points = 0.26D-09 GePol: Maximum weight of points = 0.21918 GePol: Number of points with low weight = 162 GePol: Fraction of low-weight points (<1% of avg) = 6.25% GePol: Cavity surface area = 329.366 Ang**2 GePol: Cavity volume = 314.116 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0042713403 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 1767.4032624688 Hartrees. Leave Link 301 at Wed Apr 17 18:38:41 2024, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 (Enter /public/software/apps/Gaussian/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 41328 NPrTT= 118810 LenC2= 37488 LenP2D= 80159. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 781 RedAO= T EigKep= 6.79D-06 NBF= 781 NBsUse= 781 1.00D-06 EigRej= -1.00D+00 NBFU= 781 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= 884 884 884 884 884 MxSgAt= 32 MxSgA2= 32. Leave Link 302 at Wed Apr 17 18:38:42 2024, MaxMem= 13421772800 cpu: 23.7 elap: 0.8 (Enter /public/software/apps/Gaussian/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Apr 17 18:38:43 2024, MaxMem= 13421772800 cpu: 4.5 elap: 0.2 (Enter /public/software/apps/Gaussian/g16/l401.exe) ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1004 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1004 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -2184.10319608808 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Apr 17 18:38:45 2024, MaxMem= 13421772800 cpu: 71.2 elap: 2.5 (Enter /public/software/apps/Gaussian/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13420140750 LenY= 13419342408 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. 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= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 20155392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2242. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 801 41. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1987 1175. E= -2180.04697629728 DIIS: error= 3.58D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2180.04697629728 IErMin= 1 ErrMin= 3.58D-02 ErrMax= 3.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D+00 BMatP= 1.15D+00 IDIUse=3 WtCom= 6.42D-01 WtEn= 3.58D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.537 Goal= None Shift= 0.000 GapD= 0.537 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=1.82D-03 MaxDP=1.56D-01 OVMax= 3.12D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.87D-04 CP: 9.74D-01 E= -2180.08787224669 Delta-E= -0.040895949408 Rises=F Damp=T DIIS: error= 2.34D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2180.08787224669 IErMin= 2 ErrMin= 2.34D-02 ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-01 BMatP= 1.15D+00 IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01 Coeff-Com: 0.375D+00 0.625D+00 Coeff-En: 0.469D+00 0.531D+00 Coeff: 0.397D+00 0.603D+00 Gap= 0.387 Goal= None Shift= 0.000 RMSDP=1.42D-03 MaxDP=1.26D-01 DE=-4.09D-02 OVMax= 4.08D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.41D-03 CP: 9.58D-01 8.37D-01 E= -2180.03985808944 Delta-E= 0.048014157244 Rises=F Damp=F DIIS: error= 4.51D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -2180.08787224669 IErMin= 2 ErrMin= 2.34D-02 ErrMax= 4.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D+00 BMatP= 6.56D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.516D+00 0.484D+00 Coeff: 0.000D+00 0.516D+00 0.484D+00 Gap= 0.430 Goal= None Shift= 0.000 RMSDP=1.42D-03 MaxDP=1.24D-01 DE= 4.80D-02 OVMax= 2.96D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.43D-04 CP: 9.43D-01 1.39D+00 1.72D-01 E= -2180.45136218587 Delta-E= -0.411504096430 Rises=F Damp=F DIIS: error= 2.76D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2180.45136218587 IErMin= 2 ErrMin= 2.34D-02 ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-01 BMatP= 6.56D-01 IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01 Coeff-Com: 0.995D-01-0.165D+00 0.360D+00 0.705D+00 Coeff-En: 0.000D+00 0.000D+00 0.370D+00 0.630D+00 Coeff: 0.720D-01-0.119D+00 0.363D+00 0.684D+00 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=5.36D-04 MaxDP=5.12D-02 DE=-4.12D-01 OVMax= 1.09D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.19D-04 CP: 9.46D-01 1.18D+00 4.77D-01 7.93D-01 E= -2180.78126194084 Delta-E= -0.329899754970 Rises=F Damp=F DIIS: error= 1.71D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2180.78126194084 IErMin= 5 ErrMin= 1.71D-03 ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-03 BMatP= 6.56D-01 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02 Coeff-Com: 0.213D-01-0.101D+00 0.204D-01 0.142D+00 0.917D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.210D-01-0.992D-01 0.201D-01 0.140D+00 0.918D+00 Gap= 0.325 Goal= None Shift= 0.000 RMSDP=1.23D-04 MaxDP=1.02D-02 DE=-3.30D-01 OVMax= 3.07D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 9.02D-05 CP: 9.44D-01 1.20D+00 4.61D-01 9.07D-01 1.05D+00 E= -2180.78606950745 Delta-E= -0.004807566600 Rises=F Damp=F DIIS: error= 1.08D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2180.78606950745 IErMin= 6 ErrMin= 1.08D-03 ErrMax= 1.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-03 BMatP= 2.83D-03 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.08D-02 Coeff-Com: -0.264D-02 0.700D-02-0.210D-01-0.604D-01 0.252D+00 0.825D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.261D-02 0.693D-02-0.208D-01-0.597D-01 0.249D+00 0.827D+00 Gap= 0.323 Goal= None Shift= 0.000 RMSDP=4.99D-05 MaxDP=3.34D-03 DE=-4.81D-03 OVMax= 1.49D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 4.23D-05 CP: 9.43D-01 1.21D+00 4.60D-01 9.20D-01 1.15D+00 CP: 1.11D+00 E= -2180.78772127228 Delta-E= -0.001651764836 Rises=F Damp=F DIIS: error= 6.30D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2180.78772127228 IErMin= 7 ErrMin= 6.30D-04 ErrMax= 6.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-04 BMatP= 1.38D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.30D-03 Coeff-Com: -0.511D-02 0.176D-01-0.126D-01-0.546D-01-0.530D-01 0.240D+00 Coeff-Com: 0.868D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.508D-02 0.175D-01-0.125D-01-0.543D-01-0.527D-01 0.238D+00 Coeff: 0.869D+00 Gap= 0.322 Goal= None Shift= 0.000 RMSDP=3.55D-05 MaxDP=2.30D-03 DE=-1.65D-03 OVMax= 1.08D-02 Cycle 8 Pass 1 IDiag 1: RMSU= 1.73D-05 CP: 9.43D-01 1.21D+00 4.57D-01 9.31D-01 1.23D+00 CP: 1.29D+00 1.42D+00 E= -2180.78825768523 Delta-E= -0.000536412953 Rises=F Damp=F DIIS: error= 3.20D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2180.78825768523 IErMin= 8 ErrMin= 3.20D-04 ErrMax= 3.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-05 BMatP= 2.49D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.20D-03 Coeff-Com: -0.166D-02 0.532D-02 0.181D-02-0.944D-02-0.115D+00-0.239D+00 Coeff-Com: 0.357D+00 0.100D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.165D-02 0.530D-02 0.181D-02-0.941D-02-0.115D+00-0.238D+00 Coeff: 0.356D+00 0.100D+01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=3.18D-05 MaxDP=2.33D-03 DE=-5.36D-04 OVMax= 1.11D-02 Cycle 9 Pass 1 IDiag 1: RMSU= 9.49D-06 CP: 9.42D-01 1.22D+00 4.55D-01 9.45D-01 1.27D+00 CP: 1.44D+00 1.94D+00 1.36D+00 E= -2180.78846729138 Delta-E= -0.000209606142 Rises=F Damp=F DIIS: error= 8.35D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2180.78846729138 IErMin= 9 ErrMin= 8.35D-05 ErrMax= 8.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-06 BMatP= 9.25D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.814D-04-0.584D-03 0.195D-02 0.199D-02-0.206D-01-0.902D-01 Coeff-Com: 0.162D-01 0.227D+00 0.864D+00 Coeff: 0.814D-04-0.584D-03 0.195D-02 0.199D-02-0.206D-01-0.902D-01 Coeff: 0.162D-01 0.227D+00 0.864D+00 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=7.55D-06 MaxDP=4.69D-04 DE=-2.10D-04 OVMax= 2.37D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 3.28D-06 CP: 9.42D-01 1.22D+00 4.55D-01 9.44D-01 1.27D+00 CP: 1.45D+00 2.09D+00 1.49D+00 1.15D+00 E= -2180.78847811267 Delta-E= -0.000010821292 Rises=F Damp=F DIIS: error= 2.44D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2180.78847811267 IErMin=10 ErrMin= 2.44D-05 ErrMax= 2.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-07 BMatP= 6.05D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-03-0.860D-03 0.235D-03 0.144D-02 0.145D-01 0.214D-01 Coeff-Com: -0.350D-01-0.117D+00 0.115D+00 0.100D+01 Coeff: 0.323D-03-0.860D-03 0.235D-03 0.144D-02 0.145D-01 0.214D-01 Coeff: -0.350D-01-0.117D+00 0.115D+00 0.100D+01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=2.20D-04 DE=-1.08D-05 OVMax= 6.60D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 9.42D-01 1.22D+00 4.55D-01 9.44D-01 1.27D+00 CP: 1.45D+00 2.12D+00 1.53D+00 1.30D+00 1.34D+00 E= -2180.78848034292 Delta-E= -0.000002230251 Rises=F Damp=F DIIS: error= 1.58D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2180.78848034292 IErMin=11 ErrMin= 1.58D-05 ErrMax= 1.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-07 BMatP= 7.75D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04 0.194D-04-0.391D-03-0.877D-04 0.910D-02 0.258D-01 Coeff-Com: -0.131D-01-0.826D-01-0.171D+00 0.272D+00 0.961D+00 Coeff: 0.193D-04 0.194D-04-0.391D-03-0.877D-04 0.910D-02 0.258D-01 Coeff: -0.131D-01-0.826D-01-0.171D+00 0.272D+00 0.961D+00 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=2.00D-06 MaxDP=1.64D-04 DE=-2.23D-06 OVMax= 4.24D-04 Cycle 12 Pass 1 IDiag 1: RMSU= 8.85D-07 CP: 9.42D-01 1.22D+00 4.55D-01 9.43D-01 1.27D+00 CP: 1.44D+00 2.13D+00 1.54D+00 1.36D+00 1.73D+00 CP: 1.32D+00 E= -2180.78848113150 Delta-E= -0.000000788580 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2180.78848113150 IErMin=12 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-08 BMatP= 1.93D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-04 0.226D-03-0.173D-03-0.253D-03-0.576D-03 0.126D-02 Coeff-Com: 0.522D-03 0.507D-02-0.602D-01-0.138D+00 0.172D+00 0.102D+01 Coeff: -0.899D-04 0.226D-03-0.173D-03-0.253D-03-0.576D-03 0.126D-02 Coeff: 0.522D-03 0.507D-02-0.602D-01-0.138D+00 0.172D+00 0.102D+01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=9.51D-07 MaxDP=9.59D-05 DE=-7.89D-07 OVMax= 3.15D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 3.75D-07 CP: 9.42D-01 1.22D+00 4.55D-01 9.43D-01 1.27D+00 CP: 1.44D+00 2.13D+00 1.55D+00 1.38D+00 1.88D+00 CP: 1.67D+00 1.42D+00 E= -2180.78848140146 Delta-E= -0.000000269962 Rises=F Damp=F DIIS: error= 5.49D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2180.78848140146 IErMin=13 ErrMin= 5.49D-06 ErrMax= 5.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 5.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-04 0.679D-05 0.914D-04 0.170D-04-0.357D-02-0.857D-02 Coeff-Com: 0.419D-02 0.305D-01 0.459D-01-0.113D+00-0.318D+00 0.214D+00 Coeff-Com: 0.115D+01 Coeff: -0.188D-04 0.679D-05 0.914D-04 0.170D-04-0.357D-02-0.857D-02 Coeff: 0.419D-02 0.305D-01 0.459D-01-0.113D+00-0.318D+00 0.214D+00 Coeff: 0.115D+01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=7.05D-07 MaxDP=7.70D-05 DE=-2.70D-07 OVMax= 2.58D-04 Cycle 14 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 9.42D-01 1.22D+00 4.55D-01 9.43D-01 1.27D+00 CP: 1.45D+00 2.13D+00 1.55D+00 1.38D+00 1.96D+00 CP: 1.89D+00 1.89D+00 1.71D+00 E= -2180.78848147974 Delta-E= -0.000000078276 Rises=F Damp=F DIIS: error= 3.00D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2180.78848147974 IErMin=14 ErrMin= 3.00D-06 ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-09 BMatP= 1.72D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.302D-04-0.786D-04 0.866D-04 0.455D-04-0.125D-02-0.297D-02 Coeff-Com: 0.196D-02 0.102D-01 0.259D-01-0.180D-01-0.151D+00-0.112D+00 Coeff-Com: 0.454D+00 0.794D+00 Coeff: 0.302D-04-0.786D-04 0.866D-04 0.455D-04-0.125D-02-0.297D-02 Coeff: 0.196D-02 0.102D-01 0.259D-01-0.180D-01-0.151D+00-0.112D+00 Coeff: 0.454D+00 0.794D+00 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=2.35D-07 MaxDP=3.18D-05 DE=-7.83D-08 OVMax= 8.79D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 8.89D-08 CP: 9.42D-01 1.22D+00 4.55D-01 9.43D-01 1.27D+00 CP: 1.45D+00 2.13D+00 1.54D+00 1.38D+00 1.97D+00 CP: 1.94D+00 2.00D+00 2.07D+00 1.36D+00 E= -2180.78848149822 Delta-E= -0.000000018479 Rises=F Damp=F DIIS: error= 1.47D-06 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2180.78848149822 IErMin=15 ErrMin= 1.47D-06 ErrMax= 1.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-09 BMatP= 9.84D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.215D-04-0.324D-04 0.920D-05-0.234D-04 0.794D-03 0.208D-02 Coeff-Com: -0.353D-03-0.679D-02-0.108D-01 0.252D-01 0.809D-01-0.719D-01 Coeff-Com: -0.302D+00 0.767D-01 0.121D+01 Coeff: 0.215D-04-0.324D-04 0.920D-05-0.234D-04 0.794D-03 0.208D-02 Coeff: -0.353D-03-0.679D-02-0.108D-01 0.252D-01 0.809D-01-0.719D-01 Coeff: -0.302D+00 0.767D-01 0.121D+01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=2.35D-05 DE=-1.85D-08 OVMax= 7.70D-05 Cycle 16 Pass 1 IDiag 1: RMSU= 5.59D-08 CP: 9.42D-01 1.22D+00 4.55D-01 9.43D-01 1.27D+00 CP: 1.45D+00 2.13D+00 1.54D+00 1.39D+00 1.97D+00 CP: 1.97D+00 2.03D+00 2.36D+00 1.77D+00 1.62D+00 E= -2180.78848150595 Delta-E= -0.000000007733 Rises=F Damp=F DIIS: error= 3.80D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2180.78848150595 IErMin=16 ErrMin= 3.80D-07 ErrMax= 3.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-10 BMatP= 3.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-05 0.107D-04-0.926D-05-0.141D-04 0.317D-03 0.668D-03 Coeff-Com: -0.399D-03-0.274D-02-0.520D-02 0.656D-02 0.401D-01 0.580D-03 Coeff-Com: -0.134D+00-0.127D+00 0.255D+00 0.966D+00 Coeff: -0.320D-05 0.107D-04-0.926D-05-0.141D-04 0.317D-03 0.668D-03 Coeff: -0.399D-03-0.274D-02-0.520D-02 0.656D-02 0.401D-01 0.580D-03 Coeff: -0.134D+00-0.127D+00 0.255D+00 0.966D+00 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=7.51D-08 MaxDP=7.04D-06 DE=-7.73D-09 OVMax= 2.32D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 2.35D-08 CP: 9.42D-01 1.22D+00 4.55D-01 9.43D-01 1.27D+00 CP: 1.45D+00 2.13D+00 1.54D+00 1.39D+00 1.97D+00 CP: 1.98D+00 2.03D+00 2.42D+00 1.91D+00 2.03D+00 CP: 1.55D+00 E= -2180.78848150728 Delta-E= -0.000000001326 Rises=F Damp=F DIIS: error= 2.98D-07 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -2180.78848150728 IErMin=17 ErrMin= 2.98D-07 ErrMax= 2.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-11 BMatP= 2.47D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.740D-05 0.106D-04-0.326D-05 0.923D-05-0.242D-03-0.680D-03 Coeff-Com: 0.107D-03 0.197D-02 0.373D-02-0.724D-02-0.244D-01 0.150D-01 Coeff-Com: 0.928D-01-0.160D-01-0.334D+00-0.610D-01 0.133D+01 Coeff: -0.740D-05 0.106D-04-0.326D-05 0.923D-05-0.242D-03-0.680D-03 Coeff: 0.107D-03 0.197D-02 0.373D-02-0.724D-02-0.244D-01 0.150D-01 Coeff: 0.928D-01-0.160D-01-0.334D+00-0.610D-01 0.133D+01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=6.14D-08 MaxDP=4.80D-06 DE=-1.33D-09 OVMax= 1.79D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 1.53D-08 CP: 9.42D-01 1.22D+00 4.55D-01 9.43D-01 1.27D+00 CP: 1.45D+00 2.13D+00 1.54D+00 1.39D+00 1.97D+00 CP: 1.99D+00 2.02D+00 2.44D+00 1.97D+00 2.31D+00 CP: 2.13D+00 1.81D+00 E= -2180.78848150792 Delta-E= -0.000000000641 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -2180.78848150792 IErMin=18 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 8.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-05-0.564D-05 0.292D-05 0.352D-05-0.701D-04-0.111D-03 Coeff-Com: 0.154D-03 0.697D-03 0.109D-02-0.172D-02-0.100D-01 0.177D-02 Coeff-Com: 0.368D-01 0.344D-01-0.674D-01-0.321D+00-0.620D-01 0.139D+01 Coeff: 0.250D-05-0.564D-05 0.292D-05 0.352D-05-0.701D-04-0.111D-03 Coeff: 0.154D-03 0.697D-03 0.109D-02-0.172D-02-0.100D-01 0.177D-02 Coeff: 0.368D-01 0.344D-01-0.674D-01-0.321D+00-0.620D-01 0.139D+01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=3.85D-08 MaxDP=4.19D-06 DE=-6.41D-10 OVMax= 1.33D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 6.53D-09 CP: 9.42D-01 1.22D+00 4.55D-01 9.43D-01 1.27D+00 CP: 1.45D+00 2.13D+00 1.54D+00 1.39D+00 1.97D+00 CP: 1.99D+00 2.02D+00 2.45D+00 2.00D+00 2.49D+00 CP: 2.50D+00 2.59D+00 1.81D+00 E= -2180.78848150806 Delta-E= -0.000000000142 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -2180.78848150806 IErMin=19 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 2.19D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.103D-05-0.163D-05 0.118D-05-0.289D-06 0.217D-04 0.682D-04 Coeff-Com: -0.312D-04-0.167D-03-0.406D-03 0.805D-03 0.198D-02-0.115D-02 Coeff-Com: -0.127D-01 0.137D-02 0.491D-01 0.427D-01-0.173D+00-0.228D+00 Coeff-Com: 0.132D+01 Coeff: 0.103D-05-0.163D-05 0.118D-05-0.289D-06 0.217D-04 0.682D-04 Coeff: -0.312D-04-0.167D-03-0.406D-03 0.805D-03 0.198D-02-0.115D-02 Coeff: -0.127D-01 0.137D-02 0.491D-01 0.427D-01-0.173D+00-0.228D+00 Coeff: 0.132D+01 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=1.26D-08 MaxDP=1.40D-06 DE=-1.42D-10 OVMax= 4.62D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 3.03D-09 CP: 9.42D-01 1.22D+00 4.55D-01 9.43D-01 1.27D+00 CP: 1.45D+00 2.13D+00 1.54D+00 1.39D+00 1.97D+00 CP: 1.99D+00 2.01D+00 2.44D+00 2.00D+00 2.52D+00 CP: 2.58D+00 2.84D+00 2.24D+00 1.71D+00 E= -2180.78848150812 Delta-E= -0.000000000058 Rises=F Damp=F DIIS: error= 2.09D-08 at cycle 20 NSaved= 20. NSaved=20 IEnMin=20 EnMin= -2180.78848150812 IErMin=20 ErrMin= 2.09D-08 ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-13 BMatP= 3.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.444D-06 0.102D-05-0.262D-06-0.378D-06 0.157D-04 0.279D-04 Coeff-Com: -0.461D-04-0.161D-03-0.232D-03 0.674D-03 0.215D-02-0.718D-03 Coeff-Com: -0.103D-01-0.762D-02 0.239D-01 0.862D-01-0.106D-01-0.421D+00 Coeff-Com: 0.346D+00 0.991D+00 Coeff: -0.444D-06 0.102D-05-0.262D-06-0.378D-06 0.157D-04 0.279D-04 Coeff: -0.461D-04-0.161D-03-0.232D-03 0.674D-03 0.215D-02-0.718D-03 Coeff: -0.103D-01-0.762D-02 0.239D-01 0.862D-01-0.106D-01-0.421D+00 Coeff: 0.346D+00 0.991D+00 Gap= 0.321 Goal= None Shift= 0.000 RMSDP=5.68D-09 MaxDP=5.54D-07 DE=-5.82D-11 OVMax= 1.97D-06 Error on total polarization charges = 0.03215 SCF Done: E(RDSDPBEP86) = -2180.78848151 A.U. after 20 cycles NFock= 20 Conv=0.57D-08 -V/T= 2.0016 KE= 2.177257227050D+03 PE=-8.670367699097D+03 EE= 2.544918728070D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 2.68 (included in total energy above) Leave Link 502 at Wed Apr 17 18:44:51 2024, MaxMem= 13421772800 cpu: 11607.9 elap: 365.7 (Enter /public/software/apps/Gaussian/g16/l801.exe) DoSCS=T DFT=T ScalE2(SS,OS)= 0.220000 0.520000 ExpMin= 3.93D-02 ExpMax= 2.77D+05 ExpMxC= 2.68D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 GSVD: LWork= -1073 too small for GESVD, short by 4640 words or 4640 for optimal perf. Largest valence mixing into a core orbital is 1.72D-03 Largest core mixing into a valence orbital is 5.38D-04 Range of M.O.s used for correlation: 30 781 NBasis= 781 NAE= 75 NBE= 75 NFC= 29 NFV= 0 NROrb= 752 NOA= 46 NOB= 46 NVA= 706 NVB= 706 **** Warning!!: The largest alpha MO coefficient is 0.36915374D+02 Leave Link 801 at Wed Apr 17 18:44:52 2024, MaxMem= 13421772800 cpu: 15.9 elap: 0.7 (Enter /public/software/apps/Gaussian/g16/l906.exe) DoSCS=T DFT=T ScalE2(SS,OS)= 0.220000 0.520000 FulOut=F Deriv=F AODrv=F NAtomX= 32 MMem= 14 MDisk= 46 MDiskD= 46 W3Min= 29001068 MinDsk= 29756819 NBas6D= 893 NBas2D= 401121 NTT= 399171 LW2= 4508827 MDV= 13418970352 MDiskM= 33388 NBas2p= 319246 Disk-based method using OVN memory for 46 occupieds at a time. Estimated scratch disk usage= 33853182984 words. IMap= 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 IMap= 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 IMap= 41 42 43 44 45 46 Actual scratch disk usage= 31104341000 words. JobTyp=1 Pass 1: I= 1 to 46 NPSUse= 32 ParTrn=T ParDer=T DoDerP=F. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2581812715D+00 E2= -0.1183448495D+00 alpha-beta T2 = 0.1164650405D+01 E2= -0.1447023821D+01 beta-beta T2 = 0.2581812715D+00 E2= -0.1183448495D+00 The integrals were generated 1 times. E2(DSDPBEP86) = -0.1683713520D+01 E(DSDPBEP86) = -0.21824721950279D+04 Leave Link 906 at Wed Apr 17 18:58:34 2024, MaxMem= 13421772800 cpu: 26023.1 elap: 821.6 (Enter /public/software/apps/Gaussian/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) (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) Virtual (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -238.58540 -78.88977 -28.43821 -24.28117 -24.27849 Alpha occ. eigenvalues -- -24.27719 -20.08602 -20.08602 -20.08111 -10.94665 Alpha occ. eigenvalues -- -10.94663 -10.94411 -10.85750 -10.85238 -10.85228 Alpha occ. eigenvalues -- -10.83377 -10.83367 -10.82977 -10.82955 -10.82949 Alpha occ. eigenvalues -- -10.82794 -7.18957 -5.18346 -5.18343 -5.18326 Alpha occ. eigenvalues -- -3.55055 -2.29758 -2.29077 -2.28933 -1.35911 Alpha occ. eigenvalues -- -1.35835 -1.35421 -1.06351 -0.97812 -0.93305 Alpha occ. eigenvalues -- -0.92344 -0.87032 -0.86953 -0.78142 -0.74117 Alpha occ. eigenvalues -- -0.73056 -0.70653 -0.70615 -0.68554 -0.65251 Alpha occ. eigenvalues -- -0.61049 -0.59620 -0.57925 -0.57737 -0.57475 Alpha occ. eigenvalues -- -0.56578 -0.56475 -0.56040 -0.55760 -0.55592 Alpha occ. eigenvalues -- -0.55142 -0.54440 -0.53672 -0.53532 -0.53088 Alpha occ. eigenvalues -- -0.52226 -0.51229 -0.50900 -0.49938 -0.47604 Alpha occ. eigenvalues -- -0.46012 -0.45917 -0.44573 -0.43649 -0.42459 Alpha occ. eigenvalues -- -0.36344 -0.35233 -0.32722 -0.32377 -0.27048 Alpha virt. eigenvalues -- 0.05057 0.06446 0.06619 0.07179 0.07761 Alpha virt. eigenvalues -- 0.08934 0.09803 0.09993 0.11925 0.11982 Alpha virt. eigenvalues -- 0.12431 0.12570 0.12963 0.13849 0.14499 Alpha virt. eigenvalues -- 0.14825 0.15460 0.15489 0.15904 0.16452 Alpha virt. eigenvalues -- 0.16808 0.18168 0.18254 0.18762 0.19185 Alpha virt. eigenvalues -- 0.19414 0.19918 0.20094 0.20898 0.21980 Alpha virt. eigenvalues -- 0.22335 0.22717 0.24571 0.25043 0.25728 Alpha virt. eigenvalues -- 0.27244 0.27513 0.27917 0.28468 0.29706 Alpha virt. eigenvalues -- 0.30142 0.30394 0.30910 0.31619 0.31751 Alpha virt. eigenvalues -- 0.31896 0.33469 0.34160 0.34680 0.35540 Alpha virt. eigenvalues -- 0.35845 0.37537 0.37748 0.38676 0.38925 Alpha virt. eigenvalues -- 0.40220 0.40434 0.40667 0.42226 0.42495 Alpha virt. eigenvalues -- 0.43396 0.44048 0.44574 0.44889 0.45676 Alpha virt. eigenvalues -- 0.46248 0.46590 0.47495 0.48470 0.49098 Alpha virt. eigenvalues -- 0.49241 0.50308 0.50657 0.50829 0.51087 Alpha virt. eigenvalues -- 0.51487 0.52324 0.52980 0.53317 0.54141 Alpha virt. eigenvalues -- 0.54178 0.54705 0.55052 0.56121 0.56202 Alpha virt. eigenvalues -- 0.57139 0.57739 0.58184 0.58584 0.58836 Alpha virt. eigenvalues -- 0.59270 0.59476 0.59984 0.60359 0.61247 Alpha virt. eigenvalues -- 0.61508 0.62973 0.63570 0.64476 0.65238 Alpha virt. eigenvalues -- 0.66298 0.66461 0.67187 0.67637 0.67652 Alpha virt. eigenvalues -- 0.68852 0.69016 0.70892 0.71452 0.72119 Alpha virt. eigenvalues -- 0.72785 0.73033 0.74397 0.75169 0.75994 Alpha virt. eigenvalues -- 0.77030 0.77084 0.77684 0.77956 0.79252 Alpha virt. eigenvalues -- 0.79330 0.81147 0.82131 0.83101 0.83621 Alpha virt. eigenvalues -- 0.84770 0.86527 0.88175 0.88685 0.89037 Alpha virt. eigenvalues -- 0.90047 0.90589 0.91676 0.91887 0.92756 Alpha virt. eigenvalues -- 0.93063 0.93986 0.94255 0.95440 0.95597 Alpha virt. eigenvalues -- 0.96073 0.97072 0.98312 0.99761 1.00362 Alpha virt. eigenvalues -- 1.01143 1.01419 1.01550 1.01864 1.03052 Alpha virt. eigenvalues -- 1.03459 1.03860 1.04458 1.05387 1.06089 Alpha virt. eigenvalues -- 1.07619 1.08194 1.08730 1.09419 1.09954 Alpha virt. eigenvalues -- 1.10365 1.10808 1.11440 1.12384 1.12759 Alpha virt. eigenvalues -- 1.13131 1.15131 1.16208 1.16982 1.17630 Alpha virt. eigenvalues -- 1.19161 1.20170 1.21062 1.21462 1.21712 Alpha virt. eigenvalues -- 1.23290 1.24154 1.25037 1.26203 1.27335 Alpha virt. eigenvalues -- 1.28024 1.28403 1.28992 1.29362 1.30552 Alpha virt. eigenvalues -- 1.31443 1.31739 1.32687 1.33021 1.34288 Alpha virt. eigenvalues -- 1.34583 1.35330 1.35992 1.36823 1.37008 Alpha virt. eigenvalues -- 1.39244 1.39702 1.40784 1.41122 1.42377 Alpha virt. eigenvalues -- 1.43113 1.44649 1.45955 1.46057 1.46269 Alpha virt. eigenvalues -- 1.47046 1.47953 1.48678 1.49470 1.50351 Alpha virt. eigenvalues -- 1.50924 1.51383 1.51889 1.52619 1.53505 Alpha virt. eigenvalues -- 1.53615 1.54322 1.54578 1.55949 1.56566 Alpha virt. eigenvalues -- 1.56870 1.57383 1.57881 1.58598 1.59036 Alpha virt. eigenvalues -- 1.60265 1.60572 1.61061 1.61765 1.61920 Alpha virt. eigenvalues -- 1.62711 1.63479 1.63938 1.64392 1.64909 Alpha virt. eigenvalues -- 1.65762 1.66330 1.67953 1.68928 1.69165 Alpha virt. eigenvalues -- 1.69585 1.69773 1.70836 1.71441 1.72331 Alpha virt. eigenvalues -- 1.73585 1.74268 1.74611 1.75095 1.75702 Alpha virt. eigenvalues -- 1.76602 1.76790 1.77492 1.78058 1.80570 Alpha virt. eigenvalues -- 1.81019 1.81642 1.83431 1.84753 1.85007 Alpha virt. eigenvalues -- 1.85079 1.87176 1.87976 1.88716 1.90079 Alpha virt. eigenvalues -- 1.90659 1.94220 1.95098 1.95529 1.96235 Alpha virt. eigenvalues -- 1.97287 2.00236 2.04061 2.04969 2.05701 Alpha virt. eigenvalues -- 2.07240 2.07945 2.09012 2.10629 2.11459 Alpha virt. eigenvalues -- 2.12162 2.13376 2.14335 2.16683 2.18255 Alpha virt. eigenvalues -- 2.18362 2.18941 2.19582 2.20437 2.23708 Alpha virt. eigenvalues -- 2.25255 2.26624 2.26821 2.30558 2.32927 Alpha virt. eigenvalues -- 2.33347 2.34308 2.35381 2.37473 2.37691 Alpha virt. eigenvalues -- 2.38761 2.39980 2.42501 2.42784 2.45365 Alpha virt. eigenvalues -- 2.45942 2.47009 2.47498 2.47631 2.51117 Alpha virt. eigenvalues -- 2.51212 2.53057 2.53501 2.55688 2.56960 Alpha virt. eigenvalues -- 2.58847 2.61213 2.62667 2.63265 2.64144 Alpha virt. eigenvalues -- 2.64541 2.70003 2.70197 2.72638 2.73131 Alpha virt. eigenvalues -- 2.73663 2.74759 2.76769 2.76952 2.78859 Alpha virt. eigenvalues -- 2.79332 2.81384 2.82238 2.83482 2.84063 Alpha virt. eigenvalues -- 2.85964 2.86187 2.86719 2.87493 2.88268 Alpha virt. eigenvalues -- 2.89459 2.90329 2.90886 2.91234 2.92855 Alpha virt. eigenvalues -- 2.94479 2.95686 2.96370 2.96992 2.97579 Alpha virt. eigenvalues -- 2.98513 2.98959 3.00485 3.01016 3.01363 Alpha virt. eigenvalues -- 3.02062 3.02219 3.03292 3.04128 3.04735 Alpha virt. eigenvalues -- 3.05195 3.06690 3.07727 3.09370 3.09768 Alpha virt. eigenvalues -- 3.10413 3.11818 3.12127 3.12880 3.13377 Alpha virt. eigenvalues -- 3.14086 3.14381 3.15320 3.15665 3.16414 Alpha virt. eigenvalues -- 3.17295 3.17795 3.18087 3.18411 3.19857 Alpha virt. eigenvalues -- 3.20410 3.20843 3.21351 3.22796 3.23837 Alpha virt. eigenvalues -- 3.24279 3.24516 3.25619 3.26307 3.26921 Alpha virt. eigenvalues -- 3.27789 3.28461 3.29293 3.29344 3.29889 Alpha virt. eigenvalues -- 3.30134 3.30861 3.31588 3.32043 3.32515 Alpha virt. eigenvalues -- 3.33148 3.34406 3.35059 3.35422 3.35609 Alpha virt. eigenvalues -- 3.36602 3.36991 3.37132 3.37796 3.38193 Alpha virt. eigenvalues -- 3.39236 3.39738 3.40525 3.41601 3.41828 Alpha virt. eigenvalues -- 3.43012 3.43440 3.43786 3.44538 3.45192 Alpha virt. eigenvalues -- 3.45760 3.47412 3.47963 3.49019 3.49554 Alpha virt. eigenvalues -- 3.49961 3.50715 3.51754 3.52285 3.52748 Alpha virt. eigenvalues -- 3.54294 3.54352 3.55064 3.56809 3.57650 Alpha virt. eigenvalues -- 3.58383 3.59180 3.60164 3.61167 3.62268 Alpha virt. eigenvalues -- 3.63464 3.63670 3.64131 3.64684 3.65719 Alpha virt. eigenvalues -- 3.66170 3.66935 3.67157 3.68863 3.69636 Alpha virt. eigenvalues -- 3.70680 3.71073 3.72087 3.72168 3.73811 Alpha virt. eigenvalues -- 3.73891 3.75086 3.75642 3.77570 3.77949 Alpha virt. eigenvalues -- 3.78146 3.80367 3.80828 3.82220 3.83510 Alpha virt. eigenvalues -- 3.84174 3.84787 3.85754 3.86465 3.86709 Alpha virt. eigenvalues -- 3.87685 3.88405 3.89879 3.90966 3.92188 Alpha virt. eigenvalues -- 3.93092 3.94087 3.95260 3.95291 3.95816 Alpha virt. eigenvalues -- 3.97433 3.98798 4.00458 4.00965 4.01428 Alpha virt. eigenvalues -- 4.01823 4.03608 4.04888 4.05370 4.07558 Alpha virt. eigenvalues -- 4.08535 4.09051 4.09719 4.09904 4.10287 Alpha virt. eigenvalues -- 4.11254 4.11670 4.11941 4.13459 4.14577 Alpha virt. eigenvalues -- 4.14841 4.15806 4.16559 4.18107 4.19061 Alpha virt. eigenvalues -- 4.19654 4.19863 4.21451 4.21730 4.21920 Alpha virt. eigenvalues -- 4.23433 4.23636 4.24107 4.24791 4.25728 Alpha virt. eigenvalues -- 4.26474 4.27245 4.28201 4.29574 4.30139 Alpha virt. eigenvalues -- 4.31203 4.31839 4.32535 4.33212 4.33492 Alpha virt. eigenvalues -- 4.34048 4.34846 4.36446 4.38370 4.38994 Alpha virt. eigenvalues -- 4.41016 4.43039 4.43196 4.43748 4.44606 Alpha virt. eigenvalues -- 4.45045 4.47105 4.47940 4.48241 4.49528 Alpha virt. eigenvalues -- 4.51320 4.53460 4.53759 4.54305 4.55035 Alpha virt. eigenvalues -- 4.56766 4.59491 4.60693 4.63082 4.65817 Alpha virt. eigenvalues -- 4.66831 4.67594 4.69222 4.72647 4.73062 Alpha virt. eigenvalues -- 4.73883 4.74470 4.75432 4.75956 4.76752 Alpha virt. eigenvalues -- 4.77356 4.77676 4.78290 4.81009 4.82885 Alpha virt. eigenvalues -- 4.84186 4.85566 4.86355 4.87793 4.95075 Alpha virt. eigenvalues -- 4.96894 5.01613 5.02685 5.05376 5.08470 Alpha virt. eigenvalues -- 5.09665 5.12467 5.17339 5.19009 5.20536 Alpha virt. eigenvalues -- 5.22695 5.24527 5.27050 5.27205 5.27458 Alpha virt. eigenvalues -- 5.27887 5.29315 5.29584 5.30175 5.32432 Alpha virt. eigenvalues -- 5.32530 5.32988 5.33501 5.34318 5.34551 Alpha virt. eigenvalues -- 5.35544 5.35897 5.36090 5.36119 5.36250 Alpha virt. eigenvalues -- 5.36348 5.36583 5.37529 5.39544 5.39868 Alpha virt. eigenvalues -- 5.40544 5.41088 5.42408 5.43631 5.45274 Alpha virt. eigenvalues -- 5.46356 5.46981 5.50505 5.51648 5.53469 Alpha virt. eigenvalues -- 5.55500 5.57435 5.60128 5.60661 5.61076 Alpha virt. eigenvalues -- 5.62819 5.67250 5.72254 5.75705 5.75970 Alpha virt. eigenvalues -- 5.76280 5.77997 5.79856 5.80795 5.81813 Alpha virt. eigenvalues -- 5.82373 5.82539 5.83823 5.86014 5.88184 Alpha virt. eigenvalues -- 5.90733 5.91679 5.95295 6.03963 6.11500 Alpha virt. eigenvalues -- 6.24685 6.26550 6.29959 6.49607 6.50880 Alpha virt. eigenvalues -- 6.51717 6.56608 6.56756 6.56922 6.57036 Alpha virt. eigenvalues -- 6.57745 6.58008 6.58423 6.63769 6.64032 Alpha virt. eigenvalues -- 6.65727 6.67698 6.67977 6.71281 6.89932 Alpha virt. eigenvalues -- 6.92372 6.92451 7.01477 7.06286 7.07015 Alpha virt. eigenvalues -- 7.11448 7.12325 7.13609 7.32303 7.38897 Alpha virt. eigenvalues -- 7.39295 7.52919 7.53108 7.54096 7.63588 Alpha virt. eigenvalues -- 7.70444 7.70910 7.75184 7.76109 7.82991 Alpha virt. eigenvalues -- 8.27154 8.30038 8.35882 8.47390 8.65314 Alpha virt. eigenvalues -- 8.78990 8.80940 8.99850 9.11908 9.12420 Alpha virt. eigenvalues -- 16.44925 23.72152 23.85716 23.88106 23.96995 Alpha virt. eigenvalues -- 24.01354 24.01999 24.17628 24.19954 24.21563 Alpha virt. eigenvalues -- 24.22677 24.27550 24.33673 44.80050 44.80922 Alpha virt. eigenvalues -- 44.85794 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.236540 0.320841 -0.034289 -0.124899 0.088873 0.441668 2 C 0.320841 5.277839 0.239566 0.136400 -0.123818 -0.038967 3 C -0.034289 0.239566 5.077704 0.241150 -0.035071 0.007063 4 C -0.124899 0.136400 0.241150 5.276708 0.319475 -0.003881 5 C 0.088873 -0.123818 -0.035071 0.319475 5.240107 0.013279 6 H 0.441668 -0.038967 0.007063 -0.003881 0.013279 0.475252 7 H -0.020541 0.433922 -0.021662 0.003124 -0.001763 -0.002687 8 H 0.011164 -0.042739 0.454661 -0.042934 0.011181 0.000029 9 H -0.001811 0.003190 -0.020900 0.433219 -0.019762 0.000036 10 H 0.013057 -0.003717 0.007067 -0.039783 0.442615 -0.000141 11 Mn 0.003339 0.072452 0.101916 0.073327 0.004992 0.001039 12 C -0.041209 0.041908 -0.016474 0.006078 -0.028559 -0.001747 13 C -0.029344 0.005993 -0.018292 0.043017 -0.042042 -0.000190 14 O 0.000193 -0.000296 -0.000281 -0.003601 -0.000169 0.000000 15 O -0.000188 -0.003587 -0.000290 -0.000297 0.000192 -0.000053 16 C -0.003446 -0.039210 0.008149 -0.038815 -0.004730 -0.000355 17 O -0.003078 -0.000175 0.000017 -0.000202 -0.003078 0.000201 18 C 0.209019 0.016349 0.001157 0.018461 0.202913 -0.038887 19 H -0.015121 0.003560 -0.001982 0.003615 -0.015721 -0.001352 20 P -0.028277 0.005104 0.007272 0.003911 -0.026438 0.001187 21 C 0.006739 -0.000132 -0.000209 -0.000303 0.007065 -0.000083 22 H 0.002694 -0.003875 -0.000015 -0.002005 0.000519 0.000022 23 H 0.000071 -0.000681 -0.001523 -0.002888 0.002597 0.000131 24 H -0.000962 0.000331 0.000213 0.000325 -0.000939 -0.000010 25 C 0.001193 -0.000279 0.000088 -0.002298 0.002984 -0.000146 26 H -0.000132 0.000020 0.000000 0.000024 -0.000322 0.000004 27 H 0.000020 0.000023 -0.000018 0.000207 -0.001023 -0.000014 28 H 0.000199 -0.000127 0.000009 0.000044 0.003345 0.000006 29 C 0.003604 -0.002077 0.000270 -0.000541 0.001831 -0.001677 30 H -0.000617 0.000076 -0.000005 0.000009 0.000168 0.000153 31 H -0.000285 0.000021 0.000001 0.000018 -0.000132 0.000074 32 H 0.002102 0.000542 -0.000100 -0.000030 -0.000067 -0.002005 7 8 9 10 11 12 1 C -0.020541 0.011164 -0.001811 0.013057 0.003339 -0.041209 2 C 0.433922 -0.042739 0.003190 -0.003717 0.072452 0.041908 3 C -0.021662 0.454661 -0.020900 0.007067 0.101916 -0.016474 4 C 0.003124 -0.042934 0.433219 -0.039783 0.073327 0.006078 5 C -0.001763 0.011181 -0.019762 0.442615 0.004992 -0.028559 6 H -0.002687 0.000029 0.000036 -0.000141 0.001039 -0.001747 7 H 0.449796 -0.001726 0.000037 0.000037 -0.000559 0.000147 8 H -0.001726 0.471025 -0.001680 0.000030 0.008303 -0.003205 9 H 0.000037 -0.001680 0.449580 -0.002695 -0.001153 0.000522 10 H 0.000037 0.000030 -0.002695 0.474654 0.001105 -0.000189 11 Mn -0.000559 0.008303 -0.001153 0.001105 24.305794 0.163625 12 C 0.000147 -0.003205 0.000522 -0.000189 0.163625 5.157984 13 C 0.000557 -0.003346 0.000205 -0.001876 0.159788 -0.020923 14 O -0.000002 0.000097 0.001992 -0.000052 -0.028241 -0.003533 15 O 0.001984 0.000097 -0.000002 0.000000 -0.028458 0.629307 16 C 0.000218 0.000253 0.000222 -0.000356 0.094343 -0.051265 17 O 0.000003 0.000000 0.000003 0.000211 -0.034094 0.000522 18 C 0.001632 -0.003738 0.001596 -0.038808 0.070519 0.009339 19 H -0.000119 0.000024 -0.000121 -0.001355 -0.021434 0.000192 20 P 0.000518 0.000292 0.000524 0.001185 -0.022817 -0.000535 21 C 0.000316 0.000219 0.000196 -0.000060 -0.006341 -0.000039 22 H -0.000077 0.000332 0.000429 0.000094 -0.001689 -0.000011 23 H 0.000530 0.000167 -0.000058 0.000022 -0.001626 -0.000009 24 H 0.000004 -0.000025 0.000006 -0.000009 0.000268 0.000001 25 C 0.000001 0.000004 -0.000069 -0.001745 0.000329 0.000003 26 H 0.000000 -0.000000 0.000004 0.000090 -0.000003 -0.000000 27 H -0.000000 -0.000000 -0.000001 0.000095 -0.000182 -0.000000 28 H -0.000000 0.000001 -0.000053 -0.002095 0.000036 0.000000 29 C -0.000066 0.000006 -0.000002 -0.000162 0.000153 0.000001 30 H -0.000001 -0.000000 -0.000000 -0.000011 -0.000213 -0.000001 31 H 0.000003 -0.000000 0.000000 0.000004 -0.000001 -0.000000 32 H -0.000028 0.000000 0.000000 0.000002 0.000140 0.000000 13 14 15 16 17 18 1 C -0.029344 0.000193 -0.000188 -0.003446 -0.003078 0.209019 2 C 0.005993 -0.000296 -0.003587 -0.039210 -0.000175 0.016349 3 C -0.018292 -0.000281 -0.000290 0.008149 0.000017 0.001157 4 C 0.043017 -0.003601 -0.000297 -0.038815 -0.000202 0.018461 5 C -0.042042 -0.000169 0.000192 -0.004730 -0.003078 0.202913 6 H -0.000190 0.000000 -0.000053 -0.000355 0.000201 -0.038887 7 H 0.000557 -0.000002 0.001984 0.000218 0.000003 0.001632 8 H -0.003346 0.000097 0.000097 0.000253 0.000000 -0.003738 9 H 0.000205 0.001992 -0.000002 0.000222 0.000003 0.001596 10 H -0.001876 -0.000052 0.000000 -0.000356 0.000211 -0.038808 11 Mn 0.159788 -0.028241 -0.028458 0.094343 -0.034094 0.070519 12 C -0.020923 -0.003533 0.629307 -0.051265 0.000522 0.009339 13 C 5.165487 0.629042 -0.003570 -0.049347 0.000368 0.009315 14 O 0.629042 7.604930 0.000215 -0.003886 0.000167 -0.000087 15 O -0.003570 0.000215 7.604965 -0.003837 0.000167 -0.000088 16 C -0.049347 -0.003886 -0.003837 5.272471 0.620023 0.024318 17 O 0.000368 0.000167 0.000167 0.620023 7.621864 -0.000009 18 C 0.009315 -0.000087 -0.000088 0.024318 -0.000009 4.867420 19 H 0.000219 -0.000002 -0.000002 0.006661 0.003334 0.437366 20 P -0.000534 0.000001 0.000001 -0.002712 -0.000090 0.330149 21 C -0.000043 -0.000000 -0.000000 -0.000035 -0.000001 -0.031979 22 H -0.000014 0.000000 -0.000000 -0.000012 0.000000 -0.004381 23 H -0.000010 -0.000000 0.000000 -0.000014 0.000000 -0.004839 24 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 0.003589 25 C 0.000000 -0.000000 -0.000000 0.000069 0.000002 -0.019131 26 H -0.000000 0.000000 0.000000 -0.000002 -0.000000 0.003020 27 H -0.000001 0.000000 -0.000000 -0.000013 0.000000 -0.000328 28 H -0.000001 0.000000 -0.000000 0.000012 0.000000 -0.004017 29 C 0.000001 -0.000000 -0.000000 0.000097 0.000003 -0.020099 30 H -0.000000 -0.000000 0.000000 -0.000016 -0.000000 -0.001662 31 H -0.000000 0.000000 0.000000 -0.000002 -0.000000 0.003032 32 H 0.000001 -0.000000 0.000000 0.000012 0.000000 -0.002326 19 20 21 22 23 24 1 C -0.015121 -0.028277 0.006739 0.002694 0.000071 -0.000962 2 C 0.003560 0.005104 -0.000132 -0.003875 -0.000681 0.000331 3 C -0.001982 0.007272 -0.000209 -0.000015 -0.001523 0.000213 4 C 0.003615 0.003911 -0.000303 -0.002005 -0.002888 0.000325 5 C -0.015721 -0.026438 0.007065 0.000519 0.002597 -0.000939 6 H -0.001352 0.001187 -0.000083 0.000022 0.000131 -0.000010 7 H -0.000119 0.000518 0.000316 -0.000077 0.000530 0.000004 8 H 0.000024 0.000292 0.000219 0.000332 0.000167 -0.000025 9 H -0.000121 0.000524 0.000196 0.000429 -0.000058 0.000006 10 H -0.001355 0.001185 -0.000060 0.000094 0.000022 -0.000009 11 Mn -0.021434 -0.022817 -0.006341 -0.001689 -0.001626 0.000268 12 C 0.000192 -0.000535 -0.000039 -0.000011 -0.000009 0.000001 13 C 0.000219 -0.000534 -0.000043 -0.000014 -0.000010 0.000001 14 O -0.000002 0.000001 -0.000000 0.000000 -0.000000 0.000000 15 O -0.000002 0.000001 -0.000000 -0.000000 0.000000 0.000000 16 C 0.006661 -0.002712 -0.000035 -0.000012 -0.000014 -0.000000 17 O 0.003334 -0.000090 -0.000001 0.000000 0.000000 -0.000000 18 C 0.437366 0.330149 -0.031979 -0.004381 -0.004839 0.003589 19 H 0.507322 -0.040995 0.002367 -0.000096 -0.000098 -0.000111 20 P -0.040995 13.267971 0.343117 -0.013855 -0.013616 -0.018311 21 C 0.002367 0.343117 4.831739 0.410389 0.409865 0.414926 22 H -0.000096 -0.013855 0.410389 0.484073 -0.006610 -0.010288 23 H -0.000098 -0.013616 0.409865 -0.006610 0.485321 -0.010261 24 H -0.000111 -0.018311 0.414926 -0.010288 -0.010261 0.471165 25 C 0.001336 0.355713 -0.024425 -0.001448 0.002811 -0.002377 26 H -0.000222 -0.018443 -0.002772 -0.000041 -0.000030 0.000535 27 H 0.000526 -0.017980 0.002996 -0.000060 -0.000092 -0.000045 28 H 0.000362 -0.015255 -0.001186 0.000417 -0.000047 -0.000023 29 C 0.001535 0.354184 -0.024198 0.002797 -0.001375 -0.002592 30 H 0.000577 -0.017154 0.002964 -0.000091 -0.000047 -0.000040 31 H -0.000231 -0.018476 -0.002717 -0.000026 -0.000068 0.000567 32 H 0.000422 -0.016226 -0.001165 -0.000052 0.000348 -0.000025 25 26 27 28 29 30 1 C 0.001193 -0.000132 0.000020 0.000199 0.003604 -0.000617 2 C -0.000279 0.000020 0.000023 -0.000127 -0.002077 0.000076 3 C 0.000088 0.000000 -0.000018 0.000009 0.000270 -0.000005 4 C -0.002298 0.000024 0.000207 0.000044 -0.000541 0.000009 5 C 0.002984 -0.000322 -0.001023 0.003345 0.001831 0.000168 6 H -0.000146 0.000004 -0.000014 0.000006 -0.001677 0.000153 7 H 0.000001 0.000000 -0.000000 -0.000000 -0.000066 -0.000001 8 H 0.000004 -0.000000 -0.000000 0.000001 0.000006 -0.000000 9 H -0.000069 0.000004 -0.000001 -0.000053 -0.000002 -0.000000 10 H -0.001745 0.000090 0.000095 -0.002095 -0.000162 -0.000011 11 Mn 0.000329 -0.000003 -0.000182 0.000036 0.000153 -0.000213 12 C 0.000003 -0.000000 -0.000000 0.000000 0.000001 -0.000001 13 C 0.000000 -0.000000 -0.000001 -0.000001 0.000001 -0.000000 14 O -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 15 O -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 C 0.000069 -0.000002 -0.000013 0.000012 0.000097 -0.000016 17 O 0.000002 -0.000000 0.000000 0.000000 0.000003 -0.000000 18 C -0.019131 0.003020 -0.000328 -0.004017 -0.020099 -0.001662 19 H 0.001336 -0.000222 0.000526 0.000362 0.001535 0.000577 20 P 0.355713 -0.018443 -0.017980 -0.015255 0.354184 -0.017154 21 C -0.024425 -0.002772 0.002996 -0.001186 -0.024198 0.002964 22 H -0.001448 -0.000041 -0.000060 0.000417 0.002797 -0.000091 23 H 0.002811 -0.000030 -0.000092 -0.000047 -0.001375 -0.000047 24 H -0.002377 0.000535 -0.000045 -0.000023 -0.002592 -0.000040 25 C 4.843128 0.416108 0.409797 0.407866 -0.026915 -0.001667 26 H 0.416108 0.477629 -0.009334 -0.010756 -0.002581 -0.000043 27 H 0.409797 -0.009334 0.483050 -0.009087 -0.001739 0.000367 28 H 0.407866 -0.010756 -0.009087 0.483873 0.002992 -0.000042 29 C -0.026915 -0.002581 -0.001739 0.002992 4.843428 0.409635 30 H -0.001667 -0.000043 0.000367 -0.000042 0.409635 0.483942 31 H -0.002502 0.000541 -0.000041 -0.000040 0.416030 -0.009372 32 H 0.002958 -0.000036 -0.000041 -0.000093 0.408338 -0.009343 31 32 1 C -0.000285 0.002102 2 C 0.000021 0.000542 3 C 0.000001 -0.000100 4 C 0.000018 -0.000030 5 C -0.000132 -0.000067 6 H 0.000074 -0.002005 7 H 0.000003 -0.000028 8 H -0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000004 0.000002 11 Mn -0.000001 0.000140 12 C -0.000000 0.000000 13 C -0.000000 0.000001 14 O 0.000000 -0.000000 15 O 0.000000 0.000000 16 C -0.000002 0.000012 17 O -0.000000 0.000000 18 C 0.003032 -0.002326 19 H -0.000231 0.000422 20 P -0.018476 -0.016226 21 C -0.002717 -0.001165 22 H -0.000026 -0.000052 23 H -0.000068 0.000348 24 H 0.000567 -0.000025 25 C -0.002502 0.002958 26 H 0.000541 -0.000036 27 H -0.000041 -0.000041 28 H -0.000040 -0.000093 29 C 0.416030 0.408338 30 H -0.009372 -0.009343 31 H 0.478590 -0.010808 32 H -0.010808 0.484226 Mulliken charges: 1 1 C -0.037113 2 C -0.298456 3 C 0.004809 4 C -0.296635 5 C -0.038504 6 H 0.152053 7 H 0.156400 8 H 0.141504 9 H 0.156545 10 H 0.152785 11 Mn 0.085342 12 C 0.158070 13 C 0.155540 14 O -0.196488 15 O -0.196557 16 C 0.171205 17 O -0.206159 18 C -0.038813 19 H 0.129546 20 P 0.600584 21 C -0.337211 22 H 0.142880 23 H 0.142030 24 H 0.154086 25 C -0.361387 26 H 0.146739 27 H 0.142920 28 H 0.143659 29 C -0.360879 30 H 0.142435 31 H 0.145819 32 H 0.143252 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.114939 2 C -0.142057 3 C 0.146312 4 C -0.140090 5 C 0.114281 11 Mn 0.085342 12 C 0.158070 13 C 0.155540 14 O -0.196488 15 O -0.196557 16 C 0.171205 17 O -0.206159 18 C 0.090733 20 P 0.600584 21 C 0.101785 25 C 0.071930 29 C 0.070628 Electronic spatial extent (au): = 4739.3159 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -15.0609 Y= -1.6641 Z= 0.1328 Tot= 15.1532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -76.4688 YY= -108.5005 ZZ= -106.2022 XY= -4.6687 XZ= 0.3700 YZ= 0.1844 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.5884 YY= -11.4433 ZZ= -9.1451 XY= -4.6687 XZ= 0.3700 YZ= 0.1844 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -191.4146 YYY= -23.1006 ZZZ= -0.5609 XYY= -13.7180 XXY= 12.9570 XXZ= -0.9941 XZZ= -28.5970 YZZ= 1.9321 YYZ= 2.2083 XYZ= -1.2500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3502.2915 YYYY= -1019.7988 ZZZZ= -954.1489 XXXY= 24.8125 XXXZ= -2.4102 YYYX= -61.4453 YYYZ= 7.2655 ZZZX= 0.2052 ZZZY= -2.7289 XXYY= -797.4600 XXZZ= -878.5502 YYZZ= -307.7711 XXYZ= -6.4270 YYXZ= 4.9193 ZZXY= 1.0957 N-N= 1.767403262469D+03 E-N=-8.670367704182D+03 KE= 2.177257227050D+03 Leave Link 601 at Wed Apr 17 19:00:32 2024, MaxMem= 13421772800 cpu: 26.8 elap: 5.7 (Enter /public/software/apps/Gaussian/g16/l9999.exe) Unable to Open any file for archive entry. 1\1\GINC-NODE21\SP\RDSDPBEP86-FC\def2TZVPP\C12H15Mn1O3P1(1+)\WCH_HG\17 -Apr-2024\0\\#p scrf=(smd,solvent=nitromethane) dsdpbep86 def2tzvpp em =gd3bj\\Title Card Required\\1,1\C,0,0.385861,0.235115,-1.18487\C,0,-0 .129137,-1.063063,-1.303862\C,0,-0.380867,-1.852125,-0.144935\C,0,-0.1 26433,-1.251085,1.121407\C,0,0.387184,0.050484,1.201975\H,0,0.449628,0 .863825,-2.07402\H,0,-0.467756,-1.4249,-2.27672\H,0,-0.801638,-2.85312 4,-0.22208\H,0,-0.463078,-1.758212,2.027764\H,0,0.451052,0.535722,2.17 6832\Mn,0,-1.486355,-0.006651,-0.000796\C,0,-2.737348,-0.161225,-1.301 735\C,0,-2.736122,-0.367191,1.259848\O,0,-3.517859,-0.607106,2.067792\ O,0,-3.519953,-0.267931,-2.136931\C,0,-1.62645,1.786028,0.14239\O,0,-1 .665036,2.932293,0.234289\C,0,1.179109,0.614585,0.044683\H,0,1.24372,1 .709709,0.128971\P,0,2.962699,0.080199,0.005345\C,0,3.095578,-1.707636 ,-0.215051\H,0,2.59646,-2.219891,0.61823\H,0,2.624794,-1.999776,-1.163 041\H,0,4.159123,-1.985383,-0.232763\C,0,3.739587,0.544864,1.569413\H, 0,4.797556,0.246421,1.555078\H,0,3.664943,1.632747,1.706779\H,0,3.2264 53,0.032159,2.395372\C,0,3.784378,0.916303,-1.369255\H,0,3.7265,2.0036 16,-1.219268\H,0,4.837785,0.604663,-1.412645\H,0,3.283602,0.647324,-2. 31002\\Version=ES64L-G16RevC.01\State=1-A\HF=-2180.7884815\MP2=-2182.4 72195\RMSD=5.679e-09\PG=C01 [X(C12H15Mn1O3P1)]\\@ The archive entry for this job was punched. WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 10 hours 30 minutes 8.8 seconds. Elapsed time: 0 days 0 hours 19 minutes 58.7 seconds. File lengths (MBytes): RWF= 237748 Int= 0 D2E= 0 Chk= 42 Scr= 2 Normal termination of Gaussian 16 at Wed Apr 17 19:00:35 2024.