----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.6.1 release Git: Rev {HEAD} 5b9f6e3 D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, and A. Jiang Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 08 October 2022 01:16PM Process ID: 78928 Host: herschbach9 PSIDATADIR: /home/xiejt/Packages/psi4-1.6/share/psi4 Memory: 500.0 MiB Threads: 9 ==> Input File <== -------------------------------------------------------------------------- memory 20 Gb molecule water_dimer { 0 1 C 5.89968457513567 1.18406371178672 3.71274372353052 H 5.56015004950384 0.28309650941298 4.23805964085706 C 7.42083755539565 1.07078650174409 3.63282324233019 C 8.27966863672812 2.09918314450945 3.07923707983045 C 7.93250300908219 3.32321444812682 2.47797886407045 H 6.89383428011422 3.62134825270381 2.39377633861517 C 8.94058826205177 4.15066220738721 1.96929317804728 H 8.67813202559140 5.09433855800527 1.49478137056328 C 10.28310111065966 3.76983610346256 2.06432160523020 H 11.05650250209289 4.41260316414213 1.66031622250478 C 10.61749126240984 2.55061572052311 2.68533182206992 C 11.92190682953097 1.97734785357071 2.94333893875554 C 5.42941125019731 2.39800958766892 4.56109091664314 H 5.94841145616380 2.44106386196438 5.52518224140817 H 4.35237067182115 2.31165458837404 4.75938015331002 H 5.59499823644658 3.35353947573881 4.05126249050181 C 5.19569520496070 1.17658296156935 2.32842401485392 H 5.46727160280138 2.04690684542923 1.71965031480196 H 4.10629023300365 1.19357931264850 2.46959315748062 H 5.44440351637847 0.27640142860500 1.75520735097389 C 13.49033727548381 4.02297811508792 3.15711692528785 H 12.82165301232273 4.79663934420720 2.76353299201187 H 14.52107935562727 4.33858751082005 2.94495222015820 H 13.36343037906540 3.99520769161803 4.24392090496403 C 13.37425451581804 2.71376715163413 0.96900393706923 H 13.21287884959468 1.73725901921093 0.49916881299041 H 14.38617465471394 3.05309073360199 0.70799252394681 H 12.66198709211197 3.41837469512374 0.52413373878572 C 7.44068842264555 -1.17754070869265 4.56970531565146 C 7.16668307806888 -1.36734399639644 5.94918247901362 C 6.60462291045300 -2.59181067304659 6.35094671861457 H 6.38856955118611 -2.75537345974885 7.40568516060076 C 6.32034382935770 -3.60065019358169 5.43400208101559 H 5.88939157743243 -4.54282751141807 5.77008816069930 C 6.58907922333079 -3.39661870657669 4.07850855809046 H 6.35671295124053 -4.18841693114048 3.36988599518360 C 7.14617479949426 -2.19556777137121 3.61555604313069 C 7.43830933601533 -0.29245427536068 7.00913774653397 H 7.92595461873100 0.55293339291778 6.50848489716024 C 6.12189032834582 0.22271169765643 7.64731396776216 H 5.41092379044317 0.57769886662064 6.89228874867034 H 6.33045153762151 1.05296419523620 8.33641089509445 H 5.62481235542985 -0.56987046209523 8.22308730409130 C 8.39876695265768 -0.78710727106416 8.11935546158530 H 8.63131565243714 0.03487555056564 8.81020725362465 H 9.33917790990906 -1.16277146164842 7.70382030656161 H 7.94630339145984 -1.59619848710621 8.70874442643353 C 7.45985690214854 -2.00970203364640 2.12330177028273 C 8.93871339739257 -2.33960036296640 1.81255716364010 C 13.05647806878896 0.14768850146522 4.08695975165011 C 13.23220338673455 2.63344062541399 2.51437301478401 H 14.03030198918922 1.97064628148284 2.86998866520138 C 13.58702360735483 0.51217531611869 5.35800369285701 C 14.70645051208473 -0.18818203321983 5.83660920070684 H 15.12021622117950 0.07425059038669 6.80898450471138 C 15.30050284634208 -1.21295415802094 5.10136752475757 H 16.16936571885850 -1.73928943297138 5.49433729562923 C 14.76566911625089 -1.56312671429231 3.86318462284509 H 15.22695086201805 -2.36872713294898 3.29373595126597 C 13.64160325360688 -0.90701522440906 3.33496546228144 C 12.97713211089684 1.60987465938390 6.24123270464011 H 12.22393287769761 2.14204487196798 5.64932178941489 C 14.02870822210305 2.64722801542958 6.71018239032151 H 14.74028360885609 2.20899029348232 7.42250129130127 H 13.53188817607197 3.48461723136489 7.21929657386493 H 14.60812771343279 3.05308441364129 5.87207396633905 C 12.24393707029749 1.01136018366849 7.46844954571422 H 11.44377008944704 0.33078086077011 7.16189758540504 H 11.79711758171272 1.81360023984069 8.07245284674344 H 12.93804563332217 0.45226758101216 8.11073968819508 C 13.09393844558653 -1.36928368996767 1.97951448759130 H 12.20892253813089 -0.76222229173711 1.75037031898861 C 14.11709065493304 -1.15976005280529 0.83440147353562 H 14.46772804247578 -0.12222050546372 0.78525116211587 H 13.66500921418985 -1.41372303830573 -0.13456159332981 H 14.99904674195277 -1.80097050565341 0.96704830061888 C 12.64352219248304 -2.85158274816956 2.02114912482366 H 13.49825230286875 -3.52237372778553 2.18097433767073 H 12.17303586214783 -3.13472970952751 1.06957710454400 H 11.92405684868188 -3.03224230509165 2.82742601133519 N 8.11580363176237 0.01669258810865 4.10521963810883 N 9.61185728615464 1.73929009971305 3.18128551189255 N 11.85173724346372 0.80171730655405 3.60623586071425 Fe 10.06069288810432 0.08392715317664 3.90704360607187 C 6.52358146240123 -2.79980985430112 1.18132183964657 H 6.69120719039145 -3.88330949617984 1.24177532093640 H 6.70903946949588 -2.50208170689111 0.14071309919792 H 5.46600971684962 -2.60879915117520 1.40569271757621 H 9.14897998162658 -2.21485717123673 0.74140573258206 H 9.18828635971144 -3.36927910954102 2.10012763641991 H 9.62042868838285 -1.66374853915919 2.36072069574338 H 7.32199212234070 -0.94737346015086 1.88593174717872 -- 0 1 N 10.50981644659433 -1.28037208047420 5.00219020944169 N 10.79540608241479 -2.14441086931593 5.67777241293229 units angstrom no_reorient symmetry c1 } basis { assign W aug-cc-pvdz-pp assign Fe aug-cc-pvdz assign Re aug-cc-pvdz-pp assign Co aug-cc-pvdz assign Cr aug-cc-pvdz assign C aug-cc-pvdz assign H aug-cc-pvdz assign O aug-cc-pvdz assign N aug-cc-pvdz assign P aug-cc-pvdz assign F aug-cc-pvdz } set { reference rohf damping_percentage 30 #gwh90 #70#503010 #core 10#30# 50 #70 90 #sad 65 80 10 60 9025 45 55# 50 30 70 MAXITER 150 #STABILITY_ANALYSIS check guess sad #gwh sad corebad DIIS_MAX_VECS 50 DIIS_START 10 E_CONVERGENCE 1e-6 D_CONVERGENCE 1e-6 } energy('sapt0') -------------------------------------------------------------------------- Memory set to 18.626 GiB by Python driver. Scratch directory: /samsung/tmp/xiejt/psi4/ => Loading Basis Set <= Name: ANONYMOUS0FC656DE Role: ORBITAL Keyword: BASIS atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 182 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 40 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 81-83, 93-94 entry N line 218 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 84 entry FE line 1895 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs => Loading Basis Set <= Name: ANONYMOUS0FC656DE Role: ORBITAL Keyword: BASIS atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 182 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 40 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 81-83, 93-94 entry N line 218 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 84 entry FE line 1895 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0FC656DE Role: ORBITAL Keyword: BASIS atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 182 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 40 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 81-83, 93-94 entry N line 218 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 84 entry FE line 1895 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith ROHF Reference 9 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.175266720239 1.029847825979 -0.286353710916 12.000000000000 H -4.514801245871 0.128880623605 0.238962206411 1.007825032230 C -2.654113739979 0.916570615936 -0.366274192116 12.000000000000 C -1.795282658646 1.944967258702 -0.919860354616 12.000000000000 C -2.142448286292 3.168998562319 -1.521118570376 12.000000000000 H -3.181117015260 3.467132366896 -1.605321095831 1.007825032230 C -1.134363033323 3.996446321579 -2.029804256399 12.000000000000 H -1.396819269783 4.940122672197 -2.504316063883 1.007825032230 C 0.208149815285 3.615620217655 -1.934775829216 12.000000000000 H 0.981551206718 4.258387278334 -2.338781211941 1.007825032230 C 0.542539967035 2.396399834715 -1.313765612376 12.000000000000 C 1.846955534156 1.823131967763 -1.055758495691 12.000000000000 C -4.645540045177 2.243793701861 0.561993482197 12.000000000000 H -4.126539839211 2.286847976157 1.526084806962 1.007825032230 H -5.722580623553 2.157438702566 0.760282718864 1.007825032230 H -4.479953058928 3.199323589931 0.052165056056 1.007825032230 C -4.879256090414 1.022367075761 -1.670673419592 12.000000000000 H -4.607679692573 1.892690959621 -2.279447119644 1.007825032230 H -5.968661062371 1.039363426841 -1.529504276966 1.007825032230 H -4.630547778996 0.122185542797 -2.243890083472 1.007825032230 C 3.415385980109 3.868762229280 -0.841980509158 12.000000000000 H 2.746701716948 4.642423458399 -1.235564442434 1.007825032230 H 4.446128060253 4.184371625012 -1.054145214288 1.007825032230 H 3.288479083691 3.840991805810 0.244823470518 1.007825032230 C 3.299303220443 2.559551265826 -3.030093497377 12.000000000000 H 3.137927554220 1.583043133403 -3.499928621456 1.007825032230 H 4.311223359339 2.898874847794 -3.291104910499 1.007825032230 H 2.587035796737 3.264158809316 -3.474963695661 1.007825032230 C -2.634262872729 -1.331756594501 0.570607881205 12.000000000000 C -2.908268217306 -1.521559882204 1.950085044567 12.000000000000 C -3.470328384922 -2.746026558854 2.351849284168 12.000000000000 H -3.686381744188 -2.909589345557 3.406587726154 1.007825032230 C -3.754607466017 -3.754866079390 1.434904646569 12.000000000000 H -4.185559717942 -4.697043397226 1.770990726253 1.007825032230 C -3.485872072044 -3.550834592385 0.079411123644 12.000000000000 H -3.718238344134 -4.342632816948 -0.629211439263 1.007825032230 C -2.928776495880 -2.349783657179 -0.383541391316 12.000000000000 C -2.636641959359 -0.446670161169 3.010040312088 12.000000000000 H -2.148996676644 0.398717507110 2.509387462714 1.007825032230 C -3.953060967029 0.068495811849 3.648216533316 12.000000000000 H -4.664027504931 0.423482980813 2.893191314224 1.007825032230 H -3.744499757753 0.898748309428 4.337313460648 1.007825032230 H -4.450138939945 -0.724086347903 4.223989869645 1.007825032230 C -1.676184342717 -0.941323156872 4.120258027139 12.000000000000 H -1.443635642937 -0.119340335242 4.811109819178 1.007825032230 H -0.735773385466 -1.316987347456 3.704722872115 1.007825032230 H -2.128647903915 -1.750414372914 4.709646991987 1.007825032230 C -2.615094393226 -2.163917919454 -1.875795664164 12.000000000000 C -1.136237897982 -2.493816248774 -2.186540270806 12.000000000000 C 2.981526773414 -0.006527384343 0.087862317204 12.000000000000 C 3.157252091360 2.479224739606 -1.484724419662 12.000000000000 H 3.955350693815 1.816430395675 -1.129108769245 1.007825032230 C 3.512072311980 0.357959430311 1.358906258411 12.000000000000 C 4.631499216710 -0.342397919028 1.837511766261 12.000000000000 H 5.045264925805 -0.079965295421 2.809887070265 1.007825032230 C 5.225551550967 -1.367170043829 1.102270090311 12.000000000000 H 6.094414423484 -1.893505318779 1.495239861183 1.007825032230 C 4.690717820876 -1.717342600100 -0.135912811601 12.000000000000 H 5.151999566643 -2.522943018757 -0.705361483180 1.007825032230 C 3.566651958232 -1.061231110217 -0.664131972165 12.000000000000 C 2.902180815522 1.455658773576 2.242135270194 12.000000000000 H 2.148981582323 1.987828986160 1.650224354969 1.007825032230 C 3.953756926728 2.493012129622 2.711084955875 12.000000000000 H 4.665332313482 2.054774407674 3.423403856855 1.007825032230 H 3.456936880697 3.330401345557 3.220199139419 1.007825032230 H 4.533176418058 2.898868527833 1.872976531893 1.007825032230 C 2.168985774923 0.857144297861 3.469352111268 12.000000000000 H 1.368818794072 0.176564974962 3.162800150959 1.007825032230 H 1.722166286338 1.659384354033 4.073355412297 1.007825032230 H 2.863094337948 0.298051695204 4.111642253749 1.007825032230 C 3.018987150212 -1.523499575776 -2.019582946855 12.000000000000 H 2.133971242756 -0.916438177545 -2.248727115458 1.007825032230 C 4.042139359558 -1.313975938613 -3.164695960911 12.000000000000 H 4.392776747101 -0.276436391272 -3.213846272330 1.007825032230 H 3.590057918815 -1.567938924114 -4.133659027776 1.007825032230 H 4.924095446578 -1.955186391461 -3.032049133827 1.007825032230 C 2.568570897108 -3.005798633977 -1.977948309623 12.000000000000 H 3.423301007494 -3.676589613593 -1.818123096776 1.007825032230 H 2.098084566773 -3.288945595335 -2.929520329902 1.007825032230 H 1.849105553307 -3.186458190900 -1.171671423111 1.007825032230 N -1.959147663612 -0.137523297699 0.106122203663 14.003074004430 N -0.463094009220 1.585074213905 -0.817811922554 14.003074004430 N 1.776785948089 0.647501420746 -0.392861573732 14.003074004430 FE -0.014258407270 -0.070288732631 -0.092053828374 55.934936330000 C -3.551369832973 -2.954025740109 -2.817775594800 12.000000000000 H -3.383744104983 -4.037525381988 -2.757322113510 1.007825032230 H -3.365911825879 -2.656297592699 -3.858384335248 1.007825032230 H -4.608941578525 -2.763015036983 -2.593404716870 1.007825032230 H -0.925971313748 -2.369073057045 -3.257691701864 1.007825032230 H -0.886664935663 -3.523494995349 -1.898969798026 1.007825032230 H -0.454522606992 -1.817964424967 -1.638376738703 1.007825032230 H -2.752959173034 -1.101589345959 -2.113165687268 1.007825032230 N 0.434865151220 -1.434587966282 1.003092774995 14.003074004430 N 0.720454787040 -2.298626755124 1.678674978486 14.003074004430 Running in c1 symmetry. Rotational constants: A = 0.00359 B = 0.00219 C = 0.00204 [cm^-1] Rotational constants: A = 107.71934 B = 65.69168 C = 61.06547 [MHz] Nuclear repulsion = 6444.734751025078367 Charge = 0 Multiplicity = 1 Electrons = 334 Nalpha = 167 Nbeta = 167 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: ANONYMOUS0FC656DE Blend: AUG-CC-PVDZ Number of shells: 652 Number of basis functions: 1484 Number of Cartesian functions: 1578 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0FC656DE AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 154 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 70 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 81-83, 93-94 entry N line 212 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 84 entry FE line 1978 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 9 Integrals threads: 9 Memory [MiB]: 14305 Algorithm: Disk Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS0FC656DE AUX) Blend: AUG-CC-PVDZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 1846 Number of basis functions: 5508 Number of Cartesian functions: 6404 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 5.5320624728E-08. Reciprocal condition number of the overlap matrix is 1.9466329116E-09. Using canonical orthogonalization. Overall, 3 of 1484 possible MOs eliminated. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1484 1481 ------------------------- Total 1484 1481 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-ROHF iter SAD: -2965.37996882756761 -2.96538e+03 0.00000e+00 @DF-ROHF iter 1: -2957.30536633634802 8.07460e+00 2.35184e-03 @DF-ROHF iter 2: -2848.74879886839062 1.08557e+02 4.71870e-03 DAMP=30% @DF-ROHF iter 3: -979.58505978749054 1.86916e+03 2.55641e-02 DAMP=30% @DF-ROHF iter 4: -2145.70027491995825 -1.16612e+03 1.37853e-02 DAMP=30% @DF-ROHF iter 5: 606.33480881971082 2.75204e+03 1.78579e-02 DAMP=30% @DF-ROHF iter 6: -1212.28417169983913 -1.81862e+03 1.78430e-02 DAMP=30% @DF-ROHF iter 7: 690.72756060760366 1.90301e+03 1.74216e-02 DAMP=30% @DF-ROHF iter 8: -977.35874008850624 -1.66809e+03 1.67811e-02 DAMP=30% @DF-ROHF iter 9: 735.82532651087422 1.71318e+03 1.77194e-02 DAMP=30% @DF-ROHF iter 10: -660.16478863841803 -1.39599e+03 1.77093e-02 DIIS/DAMP=30% @DF-ROHF iter 11: 618.86582070205077 1.27903e+03 1.79642e-02 DIIS/DAMP=30% @DF-ROHF iter 12: -2225.43308219182290 -2.84430e+03 1.51699e-02 DIIS/DAMP=30% @DF-ROHF iter 13: -2110.57427057588939 1.14859e+02 1.60396e-02 DIIS/DAMP=30% @DF-ROHF iter 14: -2208.29530090641128 -9.77210e+01 1.76444e-02 DIIS/DAMP=30% @DF-ROHF iter 15: -2400.98306397967644 -1.92688e+02 1.14458e-02 DIIS/DAMP=30% @DF-ROHF iter 16: -2022.10735592590208 3.78876e+02 1.60621e-02 DIIS/DAMP=30% @DF-ROHF iter 17: -2385.10809464572594 -3.63001e+02 9.48181e-03 DIIS/DAMP=30% @DF-ROHF iter 18: -2602.32436415993652 -2.17216e+02 1.23740e-02 DIIS/DAMP=30% @DF-ROHF iter 19: -2864.89266380451772 -2.62568e+02 3.48084e-03 DIIS/DAMP=30% @DF-ROHF iter 20: -2629.06678626515350 2.35826e+02 1.24094e-02 DIIS/DAMP=30% @DF-ROHF iter 21: -2785.45085041214588 -1.56384e+02 5.90202e-03 DIIS/DAMP=30% @DF-ROHF iter 22: -2946.39682497352624 -1.60946e+02 1.37599e-03 DIIS/DAMP=30% @DF-ROHF iter 23: -2997.08589867882984 -5.06891e+01 2.65769e-03 DIIS/DAMP=30% @DF-ROHF iter 24: -2917.23532169559803 7.98506e+01 1.16099e-03 DIIS/DAMP=30% @DF-ROHF iter 25: -2952.73006590316709 -3.54947e+01 8.87683e-04 DIIS/DAMP=30% @DF-ROHF iter 26: -2963.71202719126268 -1.09820e+01 5.73308e-04 DIIS/DAMP=30% @DF-ROHF iter 27: -2968.42629165708331 -4.71426e+00 2.19488e-04 DIIS/DAMP=30% @DF-ROHF iter 28: -2969.26916302657264 -8.42871e-01 1.27011e-04 DIIS/DAMP=30% @DF-ROHF iter 29: -2966.24648197832539 3.02268e+00 4.62753e-05 DIIS/DAMP=30% @DF-ROHF iter 30: -2965.58343588365824 6.63046e-01 3.71815e-05 DIIS/DAMP=30% @DF-ROHF iter 31: -2965.48382843865329 9.96074e-02 2.89334e-05 DIIS/DAMP=30% @DF-ROHF iter 32: -2965.46261180415604 2.12166e-02 3.02190e-05 DIIS/DAMP=30% @DF-ROHF iter 33: -2965.39837232085392 6.42395e-02 3.16147e-05 DIIS/DAMP=30% @DF-ROHF iter 34: -2965.48454033310918 -8.61680e-02 3.99259e-05 DIIS/DAMP=30% @DF-ROHF iter 35: -2965.40955364389356 7.49867e-02 3.72171e-05 DIIS/DAMP=30% @DF-ROHF iter 36: -2965.51073738501145 -1.01184e-01 4.72413e-05 DIIS/DAMP=30% @DF-ROHF iter 37: -2965.39778054325689 1.12957e-01 4.58866e-05 DIIS/DAMP=30% @DF-ROHF iter 38: -2965.44615746448471 -4.83769e-02 5.36260e-05 DIIS/DAMP=30% @DF-ROHF iter 39: -2965.35089992023495 9.52575e-02 4.31362e-05 DIIS/DAMP=30% @DF-ROHF iter 40: -2965.35664666773846 -5.74675e-03 3.75209e-05 DIIS/DAMP=30% @DF-ROHF iter 41: -2965.42980893933054 -7.31623e-02 4.20519e-05 DIIS/DAMP=30% @DF-ROHF iter 42: -2965.41500377384546 1.48052e-02 4.13860e-05 DIIS/DAMP=30% @DF-ROHF iter 43: -2965.36931533496409 4.56884e-02 3.39704e-05 DIIS/DAMP=30% @DF-ROHF iter 44: -2965.38033131290831 -1.10160e-02 1.99663e-05 DIIS/DAMP=30% @DF-ROHF iter 45: -2965.40043540256011 -2.01041e-02 1.26964e-05 DIIS/DAMP=30% @DF-ROHF iter 46: -2965.33794456436772 6.24908e-02 3.26469e-06 DIIS/DAMP=30% @DF-ROHF iter 47: -2965.41914232834733 -8.11978e-02 6.35932e-06 DIIS/DAMP=30% @DF-ROHF iter 48: -2965.47122778112316 -5.20855e-02 1.36535e-05 DIIS/DAMP=30% @DF-ROHF iter 49: -2965.34675275573773 1.24475e-01 1.75115e-06 DIIS/DAMP=30% @DF-ROHF iter 50: -2965.36883948332070 -2.20867e-02 4.12475e-06 DIIS/DAMP=30% @DF-ROHF iter 51: -2965.38969545766940 -2.08560e-02 4.87300e-06 DIIS/DAMP=30% @DF-ROHF iter 52: -2965.40913341322539 -1.94380e-02 3.86148e-06 DIIS/DAMP=30% @DF-ROHF iter 53: -2965.40603176845252 3.10164e-03 3.76342e-06 DIIS/DAMP=30% @DF-ROHF iter 54: -2965.41898046860661 -1.29487e-02 1.81989e-06 DIIS/DAMP=30% @DF-ROHF iter 55: -2965.41395942389681 5.02104e-03 1.34849e-06 DIIS/DAMP=30% @DF-ROHF iter 56: -2965.41140046526925 2.55896e-03 1.19291e-06 DIIS/DAMP=30% @DF-ROHF iter 57: -2965.40778440255963 3.61606e-03 1.32786e-06 DIIS/DAMP=30% @DF-ROHF iter 58: -2965.40984935235338 -2.06495e-03 1.09309e-06 DIIS/DAMP=30% @DF-ROHF iter 59: -2965.40993754391093 -8.81916e-05 8.84215e-07 DIIS/DAMP=30% @DF-ROHF iter 60: -2965.41098929656437 -1.05175e-03 5.77449e-07 DIIS/DAMP=30% @DF-ROHF iter 61: -2965.41008778471405 9.01512e-04 5.08959e-07 DIIS/DAMP=30% @DF-ROHF iter 62: -2965.40970590423694 3.81880e-04 4.82434e-07 DIIS/DAMP=30% @DF-ROHF iter 63: -2965.40924505923977 4.60845e-04 4.80618e-07 DIIS/DAMP=30% @DF-ROHF iter 64: -2965.40888287817143 3.62181e-04 5.02012e-07 DIIS/DAMP=30% @DF-ROHF iter 65: -2965.41324456895381 -4.36169e-03 1.81858e-07 DIIS/DAMP=30% @DF-ROHF iter 66: -2965.41077004576709 2.47452e-03 1.65362e-07 DIIS/DAMP=30% @DF-ROHF iter 67: -2965.41003943132273 7.30614e-04 1.66792e-07 DIIS/DAMP=30% @DF-ROHF iter 68: -2965.40702759474061 3.01184e-03 1.78925e-07 DIIS/DAMP=30% @DF-ROHF iter 69: -2965.40786569036936 -8.38096e-04 1.45958e-07 DIIS/DAMP=30% @DF-ROHF iter 70: -2965.41006368157196 -2.19799e-03 7.99380e-08 DIIS/DAMP=30% @DF-ROHF iter 71: -2965.40966062380721 4.03058e-04 1.11049e-07 DIIS/DAMP=30% @DF-ROHF iter 72: -2965.40892147382419 7.39150e-04 4.40907e-08 DIIS/DAMP=30% @DF-ROHF iter 73: -2965.40907084712853 -1.49373e-04 1.77035e-08 DIIS/DAMP=30% @DF-ROHF iter 74: -2965.40925739499835 -1.86548e-04 2.69405e-08 DIIS/DAMP=30% @DF-ROHF iter 75: -2965.40889662708923 3.60768e-04 5.79591e-09 DIIS/DAMP=30% @DF-ROHF iter 76: -2965.40890248364121 -5.85655e-06 1.26744e-08 DIIS/DAMP=30% @DF-ROHF iter 77: -2965.40908238583870 -1.79902e-04 5.52663e-09 DIIS/DAMP=30% @DF-ROHF iter 78: -2965.40917291406913 -9.05282e-05 5.12072e-09 DIIS/DAMP=30% @DF-ROHF iter 79: -2965.40909607551202 7.68386e-05 3.40449e-09 DIIS/DAMP=30% @DF-ROHF iter 80: -2965.40905424058201 4.18349e-05 1.82245e-09 DIIS/DAMP=30% @DF-ROHF iter 81: -2965.40908049600694 -2.62554e-05 1.35133e-09 DIIS/DAMP=30% @DF-ROHF iter 82: -2965.40909376959735 -1.32736e-05 2.13234e-10 DIIS/DAMP=30% @DF-ROHF iter 83: -2965.40908923779534 4.53180e-06 8.69187e-11 DIIS/DAMP=30% @DF-ROHF iter 84: -2965.40908692622361 2.31157e-06 1.67084e-10 DIIS/DAMP=30% @DF-ROHF iter 85: -2965.40908493746429 1.98876e-06 5.86184e-11 DIIS/DAMP=30% @DF-ROHF iter 86: -2965.40908478361234 1.53852e-07 2.42530e-11 DIIS/DAMP=30% Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -261.214062 2A -31.773160 3A -27.259025 4A -27.256930 5A -27.244877 6A -15.696058 7A -15.680969 8A -15.591471 9A -15.586107 10A -15.584987 11A -11.286840 12A -11.283514 13A -11.282792 14A -11.282425 15A -11.273069 16A -11.273023 17A -11.253320 18A -11.250107 19A -11.248018 20A -11.242272 21A -11.240770 22A -11.240753 23A -11.240122 24A -11.237136 25A -11.236781 26A -11.236558 27A -11.235989 28A -11.235190 29A -11.234748 30A -11.232718 31A -11.232117 32A -11.230916 33A -11.230501 34A -11.229948 35A -11.229686 36A -11.229574 37A -11.229118 38A -11.227851 39A -11.227021 40A -11.221225 41A -11.220297 42A -11.219760 43A -11.219462 44A -11.216269 45A -11.216137 46A -11.215435 47A -11.214938 48A -3.975882 49A -2.569573 50A -2.563213 51A -2.544195 52A -1.435786 53A -1.275479 54A -1.236740 55A -1.212704 56A -1.145379 57A -1.138357 58A -1.087296 59A -1.086275 60A -1.081278 61A -1.078674 62A -1.068308 63A -1.054729 64A -1.053370 65A -1.042370 66A -0.991029 67A -0.983399 68A -0.979128 69A -0.977260 70A -0.935149 71A -0.933689 72A -0.925123 73A -0.923099 74A -0.921806 75A -0.921401 76A -0.908289 77A -0.897420 78A -0.851223 79A -0.850493 80A -0.843414 81A -0.840152 82A -0.823208 83A -0.818897 84A -0.815092 85A -0.798352 86A -0.789619 87A -0.763450 88A -0.736854 89A -0.735129 90A -0.724807 91A -0.696733 92A -0.691650 93A -0.671407 94A -0.657940 95A -0.656569 96A -0.650692 97A -0.648723 98A -0.639001 99A -0.635254 100A -0.634153 101A -0.618055 102A -0.615375 103A -0.607648 104A -0.605721 105A -0.600215 106A -0.598677 107A -0.597775 108A -0.596070 109A -0.594940 110A -0.589204 111A -0.584398 112A -0.581052 113A -0.580200 114A -0.577199 115A -0.575175 116A -0.568207 117A -0.559718 118A -0.558866 119A -0.555087 120A -0.552729 121A -0.552280 122A -0.549577 123A -0.548381 124A -0.542639 125A -0.540268 126A -0.536707 127A -0.534191 128A -0.531097 129A -0.529543 130A -0.529445 131A -0.525111 132A -0.524787 133A -0.523203 134A -0.518958 135A -0.498785 136A -0.496088 137A -0.490931 138A -0.487495 139A -0.486852 140A -0.484488 141A -0.478934 142A -0.476316 143A -0.474973 144A -0.472780 145A -0.470724 146A -0.469140 147A -0.465866 148A -0.463957 149A -0.462052 150A -0.456527 151A -0.454778 152A -0.451630 153A -0.449026 154A -0.445249 155A -0.440538 156A -0.435049 157A -0.416725 158A -0.377593 159A -0.367753 160A -0.338912 161A -0.316179 162A -0.315761 163A -0.313964 164A -0.305626 165A -0.301785 166A -0.219951 167A -0.166614 Singly Occupied: Virtual: 168A 0.026265 169A 0.030444 170A 0.031072 171A 0.032670 172A 0.034200 173A 0.040563 174A 0.041562 175A 0.042280 176A 0.042808 177A 0.046142 178A 0.051812 179A 0.053400 180A 0.054220 181A 0.054508 182A 0.055720 183A 0.057876 184A 0.060509 185A 0.068287 186A 0.069512 187A 0.069822 188A 0.070639 189A 0.070693 190A 0.072756 191A 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0.308214 334A 0.310362 335A 0.311569 336A 0.314240 337A 0.314803 338A 0.317139 339A 0.319618 340A 0.321087 341A 0.321932 342A 0.323858 343A 0.324750 344A 0.325944 345A 0.327158 346A 0.329287 347A 0.330888 348A 0.332155 349A 0.333052 350A 0.333833 351A 0.336059 352A 0.337241 353A 0.339539 354A 0.341217 355A 0.342571 356A 0.342823 357A 0.344439 358A 0.346366 359A 0.347844 360A 0.348952 361A 0.349536 362A 0.350817 363A 0.351237 364A 0.352386 365A 0.355268 366A 0.356446 367A 0.357821 368A 0.358821 369A 0.360154 370A 0.361174 371A 0.362627 372A 0.365692 373A 0.366149 374A 0.368180 375A 0.370060 376A 0.370828 377A 0.372237 378A 0.373071 379A 0.377769 380A 0.379133 381A 0.380040 382A 0.381351 383A 0.383626 384A 0.384599 385A 0.386383 386A 0.386889 387A 0.389435 388A 0.389763 389A 0.392848 390A 0.393849 391A 0.395575 392A 0.396764 393A 0.398317 394A 0.399770 395A 0.401392 396A 0.401988 397A 0.406003 398A 0.406978 399A 0.408398 400A 0.411022 401A 0.411916 402A 0.413775 403A 0.414800 404A 0.416990 405A 0.418690 406A 0.419212 407A 0.421930 408A 0.424283 409A 0.424689 410A 0.426116 411A 0.426677 412A 0.427901 413A 0.429248 414A 0.430756 415A 0.432829 416A 0.434920 417A 0.435601 418A 0.437669 419A 0.438321 420A 0.440757 421A 0.442202 422A 0.443946 423A 0.444533 424A 0.445741 425A 0.447976 426A 0.449092 427A 0.451509 428A 0.454790 429A 0.455214 430A 0.456035 431A 0.458216 432A 0.460913 433A 0.462935 434A 0.463664 435A 0.466350 436A 0.468019 437A 0.470218 438A 0.471054 439A 0.473837 440A 0.475206 441A 0.475613 442A 0.478011 443A 0.479528 444A 0.480534 445A 0.481647 446A 0.486017 447A 0.486765 448A 0.488677 449A 0.490421 450A 0.491408 451A 0.493282 452A 0.496398 453A 0.498324 454A 0.498683 455A 0.499933 456A 0.501808 457A 0.504615 458A 0.507494 459A 0.508619 460A 0.509369 461A 0.513263 462A 0.514319 463A 0.515936 464A 0.517774 465A 0.519620 466A 0.520976 467A 0.522132 468A 0.522872 469A 0.525218 470A 0.526814 471A 0.528768 472A 0.530764 473A 0.532227 474A 0.534625 475A 0.535322 476A 0.536878 477A 0.537349 478A 0.540929 479A 0.543622 480A 0.545479 481A 0.545984 482A 0.547173 483A 0.548566 484A 0.549740 485A 0.553389 486A 0.554974 487A 0.556452 488A 0.558452 489A 0.558568 490A 0.561806 491A 0.561936 492A 0.565002 493A 0.567793 494A 0.569321 495A 0.570109 496A 0.572017 497A 0.572954 498A 0.574705 499A 0.577706 500A 0.579544 501A 0.581335 502A 0.582396 503A 0.582997 504A 0.584980 505A 0.586152 506A 0.587734 507A 0.590606 508A 0.591219 509A 0.593949 510A 0.594599 511A 0.596364 512A 0.597876 513A 0.599415 514A 0.600895 515A 0.601670 516A 0.602459 517A 0.604396 518A 0.606477 519A 0.608349 520A 0.610900 521A 0.613360 522A 0.614713 523A 0.615298 524A 0.616476 525A 0.620468 526A 0.622417 527A 0.624129 528A 0.625014 529A 0.626488 530A 0.628712 531A 0.630701 532A 0.633276 533A 0.634584 534A 0.638037 535A 0.639275 536A 0.639715 537A 0.641146 538A 0.644514 539A 0.646184 540A 0.648494 541A 0.651775 542A 0.652334 543A 0.654435 544A 0.656110 545A 0.657625 546A 0.659247 547A 0.659926 548A 0.661574 549A 0.663697 550A 0.665730 551A 0.668318 552A 0.669990 553A 0.671409 554A 0.672236 555A 0.673818 556A 0.677564 557A 0.678648 558A 0.680900 559A 0.683249 560A 0.683806 561A 0.686050 562A 0.687840 563A 0.689156 564A 0.690756 565A 0.692488 566A 0.695152 567A 0.696272 568A 0.696904 569A 0.698078 570A 0.700663 571A 0.701928 572A 0.702769 573A 0.707154 574A 0.708231 575A 0.711109 576A 0.712681 577A 0.713007 578A 0.716287 579A 0.717886 580A 0.718290 581A 0.719627 582A 0.720462 583A 0.721965 584A 0.723840 585A 0.726432 586A 0.727137 587A 0.728441 588A 0.730959 589A 0.732190 590A 0.732818 591A 0.735575 592A 0.737520 593A 0.737825 594A 0.740468 595A 0.740834 596A 0.742025 597A 0.744554 598A 0.745377 599A 0.746822 600A 0.749838 601A 0.750198 602A 0.750807 603A 0.754120 604A 0.754702 605A 0.756800 606A 0.759283 607A 0.759674 608A 0.760798 609A 0.762124 610A 0.763037 611A 0.764416 612A 0.765170 613A 0.767514 614A 0.769133 615A 0.769674 616A 0.772410 617A 0.773579 618A 0.775609 619A 0.777373 620A 0.779947 621A 0.780345 622A 0.781697 623A 0.782703 624A 0.784800 625A 0.785755 626A 0.786772 627A 0.790282 628A 0.791775 629A 0.793078 630A 0.794667 631A 0.795710 632A 0.796661 633A 0.797882 634A 0.799356 635A 0.802122 636A 0.803347 637A 0.805712 638A 0.807298 639A 0.808056 640A 0.810584 641A 0.813413 642A 0.814317 643A 0.816144 644A 0.817988 645A 0.819985 646A 0.821312 647A 0.825768 648A 0.828421 649A 0.829126 650A 0.829413 651A 0.831254 652A 0.832851 653A 0.835350 654A 0.835727 655A 0.838177 656A 0.840018 657A 0.841957 658A 0.844017 659A 0.845174 660A 0.846552 661A 0.847333 662A 0.851137 663A 0.853300 664A 0.857029 665A 0.858016 666A 0.859820 667A 0.861969 668A 0.862931 669A 0.865211 670A 0.866734 671A 0.867607 672A 0.869751 673A 0.873421 674A 0.874499 675A 0.875357 676A 0.876878 677A 0.879056 678A 0.881741 679A 0.882943 680A 0.884390 681A 0.886581 682A 0.889052 683A 0.892162 684A 0.893861 685A 0.895740 686A 0.896361 687A 0.896834 688A 0.901525 689A 0.903547 690A 0.905874 691A 0.906235 692A 0.908290 693A 0.910266 694A 0.911140 695A 0.914235 696A 0.916450 697A 0.917841 698A 0.918824 699A 0.920643 700A 0.923483 701A 0.924359 702A 0.927791 703A 0.929823 704A 0.931215 705A 0.933416 706A 0.935776 707A 0.937615 708A 0.940775 709A 0.942576 710A 0.944920 711A 0.947754 712A 0.948480 713A 0.949301 714A 0.952557 715A 0.955136 716A 0.956432 717A 0.958450 718A 0.959207 719A 0.960849 720A 0.962177 721A 0.965338 722A 0.967522 723A 0.968544 724A 0.969417 725A 0.971189 726A 0.971604 727A 0.975229 728A 0.977784 729A 0.979826 730A 0.980926 731A 0.984136 732A 0.985043 733A 0.987659 734A 0.989804 735A 0.992028 736A 0.995031 737A 0.996054 738A 0.997579 739A 0.998549 740A 1.000955 741A 1.005163 742A 1.006465 743A 1.011565 744A 1.012199 745A 1.013366 746A 1.015026 747A 1.019329 748A 1.020308 749A 1.023153 750A 1.025978 751A 1.028463 752A 1.029041 753A 1.029739 754A 1.031383 755A 1.036504 756A 1.039615 757A 1.041233 758A 1.043312 759A 1.045505 760A 1.048143 761A 1.051139 762A 1.052954 763A 1.053382 764A 1.057089 765A 1.057862 766A 1.061321 767A 1.063238 768A 1.065462 769A 1.068128 770A 1.071979 771A 1.073914 772A 1.074766 773A 1.079208 774A 1.080121 775A 1.083294 776A 1.085798 777A 1.087176 778A 1.089077 779A 1.090635 780A 1.092300 781A 1.094108 782A 1.094493 783A 1.097147 784A 1.100402 785A 1.102735 786A 1.104749 787A 1.106665 788A 1.108790 789A 1.110441 790A 1.111995 791A 1.115301 792A 1.117859 793A 1.119479 794A 1.122230 795A 1.122942 796A 1.125089 797A 1.128448 798A 1.132644 799A 1.133194 800A 1.136738 801A 1.137679 802A 1.140965 803A 1.144581 804A 1.145612 805A 1.146998 806A 1.149206 807A 1.152249 808A 1.154199 809A 1.155809 810A 1.158807 811A 1.161940 812A 1.165464 813A 1.167772 814A 1.171863 815A 1.174146 816A 1.178075 817A 1.179941 818A 1.182609 819A 1.191239 820A 1.191953 821A 1.195049 822A 1.200572 823A 1.201394 824A 1.202679 825A 1.205569 826A 1.208240 827A 1.210122 828A 1.212218 829A 1.217097 830A 1.221094 831A 1.223688 832A 1.225739 833A 1.232658 834A 1.235180 835A 1.235594 836A 1.243036 837A 1.244385 838A 1.245586 839A 1.249429 840A 1.253152 841A 1.254163 842A 1.257295 843A 1.261487 844A 1.262208 845A 1.265254 846A 1.267651 847A 1.268855 848A 1.274861 849A 1.278793 850A 1.279459 851A 1.284726 852A 1.290618 853A 1.291673 854A 1.294720 855A 1.299177 856A 1.299350 857A 1.299792 858A 1.306905 859A 1.308158 860A 1.311377 861A 1.314929 862A 1.316796 863A 1.323827 864A 1.324972 865A 1.326694 866A 1.330919 867A 1.334824 868A 1.338431 869A 1.342025 870A 1.344669 871A 1.346827 872A 1.349515 873A 1.353193 874A 1.353660 875A 1.361291 876A 1.362570 877A 1.367705 878A 1.368086 879A 1.371474 880A 1.376193 881A 1.378513 882A 1.382871 883A 1.383770 884A 1.387093 885A 1.392966 886A 1.395378 887A 1.395700 888A 1.397904 889A 1.407907 890A 1.408809 891A 1.414196 892A 1.418336 893A 1.420025 894A 1.426833 895A 1.428449 896A 1.431300 897A 1.434555 898A 1.436653 899A 1.443287 900A 1.446927 901A 1.452902 902A 1.457307 903A 1.458304 904A 1.464342 905A 1.466490 906A 1.467543 907A 1.475645 908A 1.478969 909A 1.483770 910A 1.488915 911A 1.492697 912A 1.499191 913A 1.501637 914A 1.504231 915A 1.506027 916A 1.507702 917A 1.509559 918A 1.511887 919A 1.515639 920A 1.522855 921A 1.525297 922A 1.528576 923A 1.533520 924A 1.536938 925A 1.538599 926A 1.541399 927A 1.546799 928A 1.552066 929A 1.553592 930A 1.556084 931A 1.559183 932A 1.563717 933A 1.567752 934A 1.572130 935A 1.576331 936A 1.578459 937A 1.583331 938A 1.592685 939A 1.595587 940A 1.596835 941A 1.600692 942A 1.603782 943A 1.611838 944A 1.615111 945A 1.618618 946A 1.620772 947A 1.626987 948A 1.629501 949A 1.635399 950A 1.637775 951A 1.639177 952A 1.644382 953A 1.645138 954A 1.646723 955A 1.651729 956A 1.654020 957A 1.658215 958A 1.660407 959A 1.664444 960A 1.666060 961A 1.673478 962A 1.676351 963A 1.682591 964A 1.685623 965A 1.690417 966A 1.694343 967A 1.696920 968A 1.700185 969A 1.706538 970A 1.709510 971A 1.714800 972A 1.716386 973A 1.720619 974A 1.723794 975A 1.726241 976A 1.728702 977A 1.731477 978A 1.736759 979A 1.740764 980A 1.743290 981A 1.747527 982A 1.749485 983A 1.753461 984A 1.762718 985A 1.764270 986A 1.765832 987A 1.768810 988A 1.770953 989A 1.772798 990A 1.775777 991A 1.778293 992A 1.781183 993A 1.781761 994A 1.785566 995A 1.787777 996A 1.791253 997A 1.796326 998A 1.798074 999A 1.800790 1000A 1.804708 1001A 1.808160 1002A 1.809807 1003A 1.815021 1004A 1.818175 1005A 1.822836 1006A 1.825046 1007A 1.829749 1008A 1.835042 1009A 1.839862 1010A 1.842451 1011A 1.845244 1012A 1.846748 1013A 1.849517 1014A 1.850863 1015A 1.855510 1016A 1.856937 1017A 1.861007 1018A 1.866039 1019A 1.868345 1020A 1.869668 1021A 1.872686 1022A 1.877788 1023A 1.880057 1024A 1.883212 1025A 1.884974 1026A 1.889434 1027A 1.892345 1028A 1.895032 1029A 1.899643 1030A 1.903434 1031A 1.907850 1032A 1.910387 1033A 1.915525 1034A 1.916741 1035A 1.921710 1036A 1.926286 1037A 1.928564 1038A 1.933456 1039A 1.936015 1040A 1.937748 1041A 1.939900 1042A 1.942861 1043A 1.947666 1044A 1.950118 1045A 1.951772 1046A 1.954004 1047A 1.959748 1048A 1.962794 1049A 1.964501 1050A 1.966777 1051A 1.969450 1052A 1.975327 1053A 1.976229 1054A 1.979080 1055A 1.981379 1056A 1.985701 1057A 1.990037 1058A 1.994380 1059A 1.996299 1060A 1.998101 1061A 2.000043 1062A 2.003464 1063A 2.005717 1064A 2.008301 1065A 2.009924 1066A 2.013366 1067A 2.015173 1068A 2.020469 1069A 2.021574 1070A 2.025302 1071A 2.026538 1072A 2.029636 1073A 2.034408 1074A 2.036364 1075A 2.038422 1076A 2.041011 1077A 2.047411 1078A 2.048853 1079A 2.050251 1080A 2.055625 1081A 2.057966 1082A 2.060938 1083A 2.062341 1084A 2.064901 1085A 2.069397 1086A 2.071396 1087A 2.074264 1088A 2.075215 1089A 2.077702 1090A 2.078281 1091A 2.083014 1092A 2.085245 1093A 2.088007 1094A 2.091056 1095A 2.093845 1096A 2.096233 1097A 2.098810 1098A 2.101246 1099A 2.106109 1100A 2.109774 1101A 2.110126 1102A 2.112793 1103A 2.117479 1104A 2.117795 1105A 2.122133 1106A 2.124296 1107A 2.126744 1108A 2.130934 1109A 2.135688 1110A 2.136701 1111A 2.139436 1112A 2.141028 1113A 2.142731 1114A 2.144702 1115A 2.147161 1116A 2.150886 1117A 2.155094 1118A 2.157092 1119A 2.158621 1120A 2.160840 1121A 2.163484 1122A 2.166240 1123A 2.170285 1124A 2.170513 1125A 2.173192 1126A 2.179225 1127A 2.181063 1128A 2.184779 1129A 2.186155 1130A 2.191739 1131A 2.193781 1132A 2.195509 1133A 2.198725 1134A 2.200668 1135A 2.204244 1136A 2.206451 1137A 2.210338 1138A 2.210951 1139A 2.216465 1140A 2.219932 1141A 2.225132 1142A 2.226289 1143A 2.228142 1144A 2.230009 1145A 2.231319 1146A 2.235977 1147A 2.241023 1148A 2.244381 1149A 2.245522 1150A 2.248684 1151A 2.255052 1152A 2.258132 1153A 2.259415 1154A 2.262249 1155A 2.268056 1156A 2.270215 1157A 2.273349 1158A 2.275417 1159A 2.279471 1160A 2.281859 1161A 2.283665 1162A 2.287349 1163A 2.297222 1164A 2.302023 1165A 2.302720 1166A 2.303026 1167A 2.307856 1168A 2.311373 1169A 2.312832 1170A 2.314277 1171A 2.317896 1172A 2.320566 1173A 2.324232 1174A 2.326021 1175A 2.332635 1176A 2.335286 1177A 2.338906 1178A 2.342914 1179A 2.345306 1180A 2.346751 1181A 2.350331 1182A 2.353039 1183A 2.357346 1184A 2.359116 1185A 2.364508 1186A 2.367753 1187A 2.371444 1188A 2.373185 1189A 2.376643 1190A 2.380009 1191A 2.381739 1192A 2.383079 1193A 2.387728 1194A 2.389714 1195A 2.392673 1196A 2.398159 1197A 2.399632 1198A 2.402843 1199A 2.407121 1200A 2.409669 1201A 2.412260 1202A 2.416427 1203A 2.419077 1204A 2.425389 1205A 2.427990 1206A 2.430030 1207A 2.437848 1208A 2.440415 1209A 2.443306 1210A 2.445014 1211A 2.449282 1212A 2.451189 1213A 2.454129 1214A 2.456835 1215A 2.461796 1216A 2.465520 1217A 2.470008 1218A 2.473681 1219A 2.476463 1220A 2.480212 1221A 2.482458 1222A 2.486658 1223A 2.488153 1224A 2.488908 1225A 2.494607 1226A 2.499877 1227A 2.502673 1228A 2.503982 1229A 2.504753 1230A 2.511079 1231A 2.513909 1232A 2.519340 1233A 2.520013 1234A 2.522560 1235A 2.527848 1236A 2.529450 1237A 2.533197 1238A 2.537620 1239A 2.538643 1240A 2.543160 1241A 2.545210 1242A 2.551185 1243A 2.553827 1244A 2.554766 1245A 2.559378 1246A 2.562882 1247A 2.564974 1248A 2.570880 1249A 2.576400 1250A 2.578344 1251A 2.581412 1252A 2.583569 1253A 2.587054 1254A 2.594678 1255A 2.595871 1256A 2.600137 1257A 2.601262 1258A 2.606159 1259A 2.608029 1260A 2.615595 1261A 2.616635 1262A 2.621074 1263A 2.627551 1264A 2.632220 1265A 2.635359 1266A 2.637278 1267A 2.639993 1268A 2.643346 1269A 2.645881 1270A 2.650163 1271A 2.652306 1272A 2.653497 1273A 2.657574 1274A 2.660996 1275A 2.668316 1276A 2.672534 1277A 2.674524 1278A 2.674883 1279A 2.678330 1280A 2.687072 1281A 2.690568 1282A 2.696204 1283A 2.699428 1284A 2.701970 1285A 2.706564 1286A 2.710331 1287A 2.713538 1288A 2.715586 1289A 2.720180 1290A 2.722970 1291A 2.725687 1292A 2.734948 1293A 2.737535 1294A 2.743315 1295A 2.745094 1296A 2.747387 1297A 2.751818 1298A 2.755096 1299A 2.761190 1300A 2.763960 1301A 2.768257 1302A 2.771888 1303A 2.773119 1304A 2.776298 1305A 2.779951 1306A 2.783069 1307A 2.786026 1308A 2.794188 1309A 2.795568 1310A 2.800074 1311A 2.805417 1312A 2.807044 1313A 2.814524 1314A 2.816490 1315A 2.817651 1316A 2.820503 1317A 2.828774 1318A 2.829534 1319A 2.835694 1320A 2.837104 1321A 2.840803 1322A 2.841770 1323A 2.845288 1324A 2.854975 1325A 2.855394 1326A 2.860087 1327A 2.865606 1328A 2.868995 1329A 2.874085 1330A 2.876862 1331A 2.880582 1332A 2.885623 1333A 2.888948 1334A 2.894491 1335A 2.900817 1336A 2.903640 1337A 2.907751 1338A 2.911669 1339A 2.915688 1340A 2.921562 1341A 2.926639 1342A 2.930089 1343A 2.931264 1344A 2.934642 1345A 2.942466 1346A 2.948595 1347A 2.956349 1348A 2.962032 1349A 2.968649 1350A 2.970849 1351A 2.979181 1352A 2.979759 1353A 2.984530 1354A 2.996324 1355A 2.997481 1356A 2.998255 1357A 3.003777 1358A 3.008336 1359A 3.013628 1360A 3.019538 1361A 3.022026 1362A 3.025482 1363A 3.034339 1364A 3.043791 1365A 3.052651 1366A 3.055763 1367A 3.068116 1368A 3.069360 1369A 3.086078 1370A 3.091103 1371A 3.092272 1372A 3.103047 1373A 3.106422 1374A 3.107353 1375A 3.115261 1376A 3.118269 1377A 3.125919 1378A 3.133184 1379A 3.140503 1380A 3.145061 1381A 3.152556 1382A 3.157824 1383A 3.161328 1384A 3.163933 1385A 3.169166 1386A 3.177194 1387A 3.185126 1388A 3.186472 1389A 3.194164 1390A 3.197622 1391A 3.199592 1392A 3.212222 1393A 3.215156 1394A 3.219447 1395A 3.225988 1396A 3.233614 1397A 3.237958 1398A 3.243874 1399A 3.251738 1400A 3.252856 1401A 3.257888 1402A 3.263397 1403A 3.268542 1404A 3.270476 1405A 3.289052 1406A 3.300079 1407A 3.308082 1408A 3.310630 1409A 3.318651 1410A 3.330917 1411A 3.334345 1412A 3.361836 1413A 3.368431 1414A 3.383074 1415A 3.390291 1416A 3.402810 1417A 3.416354 1418A 3.430873 1419A 3.434826 1420A 3.437917 1421A 3.441578 1422A 3.450793 1423A 3.465016 1424A 3.473487 1425A 3.488080 1426A 3.490207 1427A 3.500883 1428A 3.514037 1429A 3.521661 1430A 3.525446 1431A 3.538812 1432A 3.552521 1433A 3.563283 1434A 3.568317 1435A 3.583487 1436A 3.600033 1437A 3.613558 1438A 3.621197 1439A 3.634210 1440A 3.674019 1441A 3.683215 1442A 3.696750 1443A 3.710619 1444A 3.733220 1445A 3.767311 1446A 3.779157 1447A 3.806307 1448A 3.815224 1449A 3.819423 1450A 3.851977 1451A 3.882860 1452A 3.892706 1453A 3.937888 1454A 3.966902 1455A 4.009922 1456A 4.052746 1457A 4.099231 1458A 4.143464 1459A 4.195210 1460A 4.219243 1461A 4.409042 1462A 4.487302 1463A 4.534429 1464A 4.573393 1465A 4.594503 1466A 4.704878 1467A 4.738177 1468A 4.768228 1469A 4.823773 1470A 4.865208 1471A 4.947798 1472A 4.961712 1473A 5.009029 1474A 5.052113 1475A 5.291998 1476A 5.372099 1477A 5.577197 1478A 5.736402 1479A 5.983357 1480A 6.043363 1481A 7.000993 Final Occupation by Irrep: A DOCC [ 167 ] SOCC [ 0 ] @DF-ROHF Final Energy: -2965.40908478361234 => Energetics <= Nuclear Repulsion Energy = 6444.7347510250783671 One-Electron Energy = -16905.0500899584076251 Two-Electron Energy = 7494.9062541497169150 Total Energy = -2965.4090847836123430 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 0.6057609 -0.8834436 -0.2776827 Dipole Y : -5.5824891 6.2246736 0.6421845 Dipole Z : 2.2165841 -2.6402672 -0.4236830 Magnitude : 0.8179339 ------------------------------------------------------------------------------------ *** tstop() called on herschbach9 at Sat Oct 8 14:59:42 2022 Module time: user time = 37324.34 seconds = 622.07 minutes system time = 2225.10 seconds = 37.09 minutes total time = 6206 seconds = 103.43 minutes Total time: user time = 37324.34 seconds = 622.07 minutes system time = 2225.10 seconds = 37.09 minutes total time = 6206 seconds = 103.43 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer A HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0FC656DE Role: ORBITAL Keyword: BASIS atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 182 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 40 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 81-83, 93-94 entry N line 218 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 84 entry FE line 1895 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith ROHF Reference 9 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.175266720239 1.029847825979 -0.286353710916 12.000000000000 H -4.514801245871 0.128880623605 0.238962206411 1.007825032230 C -2.654113739979 0.916570615936 -0.366274192116 12.000000000000 C -1.795282658646 1.944967258702 -0.919860354616 12.000000000000 C -2.142448286292 3.168998562319 -1.521118570376 12.000000000000 H -3.181117015260 3.467132366896 -1.605321095831 1.007825032230 C -1.134363033323 3.996446321579 -2.029804256399 12.000000000000 H -1.396819269783 4.940122672197 -2.504316063883 1.007825032230 C 0.208149815285 3.615620217655 -1.934775829216 12.000000000000 H 0.981551206718 4.258387278334 -2.338781211941 1.007825032230 C 0.542539967035 2.396399834715 -1.313765612376 12.000000000000 C 1.846955534156 1.823131967763 -1.055758495691 12.000000000000 C -4.645540045177 2.243793701861 0.561993482197 12.000000000000 H -4.126539839211 2.286847976157 1.526084806962 1.007825032230 H -5.722580623553 2.157438702566 0.760282718864 1.007825032230 H -4.479953058928 3.199323589931 0.052165056056 1.007825032230 C -4.879256090414 1.022367075761 -1.670673419592 12.000000000000 H -4.607679692573 1.892690959621 -2.279447119644 1.007825032230 H -5.968661062371 1.039363426841 -1.529504276966 1.007825032230 H -4.630547778996 0.122185542797 -2.243890083472 1.007825032230 C 3.415385980109 3.868762229280 -0.841980509158 12.000000000000 H 2.746701716948 4.642423458399 -1.235564442434 1.007825032230 H 4.446128060253 4.184371625012 -1.054145214288 1.007825032230 H 3.288479083691 3.840991805810 0.244823470518 1.007825032230 C 3.299303220443 2.559551265826 -3.030093497377 12.000000000000 H 3.137927554220 1.583043133403 -3.499928621456 1.007825032230 H 4.311223359339 2.898874847794 -3.291104910499 1.007825032230 H 2.587035796737 3.264158809316 -3.474963695661 1.007825032230 C -2.634262872729 -1.331756594501 0.570607881205 12.000000000000 C -2.908268217306 -1.521559882204 1.950085044567 12.000000000000 C -3.470328384922 -2.746026558854 2.351849284168 12.000000000000 H -3.686381744188 -2.909589345557 3.406587726154 1.007825032230 C -3.754607466017 -3.754866079390 1.434904646569 12.000000000000 H -4.185559717942 -4.697043397226 1.770990726253 1.007825032230 C -3.485872072044 -3.550834592385 0.079411123644 12.000000000000 H -3.718238344134 -4.342632816948 -0.629211439263 1.007825032230 C -2.928776495880 -2.349783657179 -0.383541391316 12.000000000000 C -2.636641959359 -0.446670161169 3.010040312088 12.000000000000 H -2.148996676644 0.398717507110 2.509387462714 1.007825032230 C -3.953060967029 0.068495811849 3.648216533316 12.000000000000 H -4.664027504931 0.423482980813 2.893191314224 1.007825032230 H -3.744499757753 0.898748309428 4.337313460648 1.007825032230 H -4.450138939945 -0.724086347903 4.223989869645 1.007825032230 C -1.676184342717 -0.941323156872 4.120258027139 12.000000000000 H -1.443635642937 -0.119340335242 4.811109819178 1.007825032230 H -0.735773385466 -1.316987347456 3.704722872115 1.007825032230 H -2.128647903915 -1.750414372914 4.709646991987 1.007825032230 C -2.615094393226 -2.163917919454 -1.875795664164 12.000000000000 C -1.136237897982 -2.493816248774 -2.186540270806 12.000000000000 C 2.981526773414 -0.006527384343 0.087862317204 12.000000000000 C 3.157252091360 2.479224739606 -1.484724419662 12.000000000000 H 3.955350693815 1.816430395675 -1.129108769245 1.007825032230 C 3.512072311980 0.357959430311 1.358906258411 12.000000000000 C 4.631499216710 -0.342397919028 1.837511766261 12.000000000000 H 5.045264925805 -0.079965295421 2.809887070265 1.007825032230 C 5.225551550967 -1.367170043829 1.102270090311 12.000000000000 H 6.094414423484 -1.893505318779 1.495239861183 1.007825032230 C 4.690717820876 -1.717342600100 -0.135912811601 12.000000000000 H 5.151999566643 -2.522943018757 -0.705361483180 1.007825032230 C 3.566651958232 -1.061231110217 -0.664131972165 12.000000000000 C 2.902180815522 1.455658773576 2.242135270194 12.000000000000 H 2.148981582323 1.987828986160 1.650224354969 1.007825032230 C 3.953756926728 2.493012129622 2.711084955875 12.000000000000 H 4.665332313482 2.054774407674 3.423403856855 1.007825032230 H 3.456936880697 3.330401345557 3.220199139419 1.007825032230 H 4.533176418058 2.898868527833 1.872976531893 1.007825032230 C 2.168985774923 0.857144297861 3.469352111268 12.000000000000 H 1.368818794072 0.176564974962 3.162800150959 1.007825032230 H 1.722166286338 1.659384354033 4.073355412297 1.007825032230 H 2.863094337948 0.298051695204 4.111642253749 1.007825032230 C 3.018987150212 -1.523499575776 -2.019582946855 12.000000000000 H 2.133971242756 -0.916438177545 -2.248727115458 1.007825032230 C 4.042139359558 -1.313975938613 -3.164695960911 12.000000000000 H 4.392776747101 -0.276436391272 -3.213846272330 1.007825032230 H 3.590057918815 -1.567938924114 -4.133659027776 1.007825032230 H 4.924095446578 -1.955186391461 -3.032049133827 1.007825032230 C 2.568570897108 -3.005798633977 -1.977948309623 12.000000000000 H 3.423301007494 -3.676589613593 -1.818123096776 1.007825032230 H 2.098084566773 -3.288945595335 -2.929520329902 1.007825032230 H 1.849105553307 -3.186458190900 -1.171671423111 1.007825032230 N -1.959147663612 -0.137523297699 0.106122203663 14.003074004430 N -0.463094009220 1.585074213905 -0.817811922554 14.003074004430 N 1.776785948089 0.647501420746 -0.392861573732 14.003074004430 FE -0.014258407270 -0.070288732631 -0.092053828374 55.934936330000 C -3.551369832973 -2.954025740109 -2.817775594800 12.000000000000 H -3.383744104983 -4.037525381988 -2.757322113510 1.007825032230 H -3.365911825879 -2.656297592699 -3.858384335248 1.007825032230 H -4.608941578525 -2.763015036983 -2.593404716870 1.007825032230 H -0.925971313748 -2.369073057045 -3.257691701864 1.007825032230 H -0.886664935663 -3.523494995349 -1.898969798026 1.007825032230 H -0.454522606992 -1.817964424967 -1.638376738703 1.007825032230 H -2.752959173034 -1.101589345959 -2.113165687268 1.007825032230 Gh(N) 0.434865151220 -1.434587966282 1.003092774995 14.003074004430 Gh(N) 0.720454787040 -2.298626755124 1.678674978486 14.003074004430 Running in c1 symmetry. Rotational constants: A = 0.00359 B = 0.00219 C = 0.00204 [cm^-1] Rotational constants: A = 107.71934 B = 65.69168 C = 61.06547 [MHz] Nuclear repulsion = 5868.187382209345742 Charge = 0 Multiplicity = 1 Electrons = 320 Nalpha = 160 Nbeta = 160 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: ANONYMOUS0FC656DE Blend: AUG-CC-PVDZ Number of shells: 652 Number of basis functions: 1484 Number of Cartesian functions: 1578 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0FC656DE AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 154 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 70 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 81-83, 93-94 entry N line 212 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 84 entry FE line 1978 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 9 Integrals threads: 9 Memory [MiB]: 14305 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS0FC656DE AUX) Blend: AUG-CC-PVDZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 1846 Number of basis functions: 5508 Number of Cartesian functions: 6404 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 5.5320624728E-08. Reciprocal condition number of the overlap matrix is 1.9466329116E-09. Using canonical orthogonalization. Overall, 3 of 1484 possible MOs eliminated. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1484 1481 ------------------------- Total 1484 1481 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-ROHF iter SAD: -2856.57267571295142 -2.85657e+03 0.00000e+00 @DF-ROHF iter 1: -2848.38399872148693 8.18868e+00 2.30628e-03 @DF-ROHF iter 2: -2740.67462928277564 1.07709e+02 4.21031e-03 DAMP=30% @DF-ROHF iter 3: -952.42095456153220 1.78825e+03 2.51083e-02 DAMP=30% @DF-ROHF iter 4: -2052.77266060838883 -1.10035e+03 1.35925e-02 DAMP=30% @DF-ROHF iter 5: 498.49124460133862 2.55126e+03 1.68767e-02 DAMP=30% @DF-ROHF iter 6: -968.72706341164849 -1.46722e+03 1.76014e-02 DAMP=30% @DF-ROHF iter 7: 570.23859047054248 1.53897e+03 1.67494e-02 DAMP=30% @DF-ROHF iter 8: -263.68759152214443 -8.33926e+02 1.69379e-02 DAMP=30% @DF-ROHF iter 9: 410.15149946950805 6.73839e+02 1.76970e-02 DAMP=30% @DF-ROHF iter 10: 486.19963750801799 7.60481e+01 1.79292e-02 DIIS/DAMP=30% @DF-ROHF iter 11: 195.01821960399866 -2.91181e+02 1.93584e-02 DIIS/DAMP=30% @DF-ROHF iter 12: -1903.95685217151185 -2.09898e+03 1.39142e-02 DIIS/DAMP=30% @DF-ROHF iter 13: -1831.15214427198316 7.28047e+01 1.86881e-02 DIIS/DAMP=30% @DF-ROHF iter 14: -2480.40739530753308 -6.49255e+02 1.10436e-02 DIIS/DAMP=30% @DF-ROHF iter 15: -1768.26349989718801 7.12144e+02 1.86381e-02 DIIS/DAMP=30% @DF-ROHF iter 16: -2367.65275087843020 -5.99389e+02 9.98421e-03 DIIS/DAMP=30% @DF-ROHF iter 17: -2821.21621867098474 -4.53563e+02 7.78771e-03 DIIS/DAMP=30% @DF-ROHF iter 18: -2508.71273577755164 3.12503e+02 1.15129e-02 DIIS/DAMP=30% @DF-ROHF iter 19: -2771.20504609523232 -2.62492e+02 4.11159e-03 DIIS/DAMP=30% @DF-ROHF iter 20: -2815.26118933171801 -4.40561e+01 5.19512e-03 DIIS/DAMP=30% @DF-ROHF iter 21: -2779.95893684992188 3.53023e+01 3.01940e-03 DIIS/DAMP=30% @DF-ROHF iter 22: -2878.45760242609413 -9.84987e+01 2.81452e-03 DIIS/DAMP=30% @DF-ROHF iter 23: -2815.70912714534097 6.27485e+01 2.43154e-03 DIIS/DAMP=30% @DF-ROHF iter 24: -2835.64047300794391 -1.99313e+01 2.06836e-03 DIIS/DAMP=30% @DF-ROHF iter 25: -2850.82423416053371 -1.51838e+01 1.79504e-03 DIIS/DAMP=30% @DF-ROHF iter 26: -2856.47699235884102 -5.65276e+00 1.39984e-03 DIIS/DAMP=30% @DF-ROHF iter 27: -2862.25998180327042 -5.78299e+00 6.91467e-04 DIIS/DAMP=30% @DF-ROHF iter 28: -2861.50564303929605 7.54339e-01 3.45580e-04 DIIS/DAMP=30% @DF-ROHF iter 29: -2859.12126216278921 2.38438e+00 1.34280e-04 DIIS/DAMP=30% @DF-ROHF iter 30: -2858.50705666570138 6.14205e-01 5.12424e-05 DIIS/DAMP=30% @DF-ROHF iter 31: -2857.42873820244222 1.07832e+00 6.61287e-05 DIIS/DAMP=30% @DF-ROHF iter 32: -2856.82393554474947 6.04803e-01 6.51398e-05 DIIS/DAMP=30% @DF-ROHF iter 33: -2856.53665093271320 2.87285e-01 6.30072e-05 DIIS/DAMP=30% @DF-ROHF iter 34: -2856.44637581671304 9.02751e-02 6.74156e-05 DIIS/DAMP=30% @DF-ROHF iter 35: -2856.32976280581897 1.16613e-01 4.68633e-05 DIIS/DAMP=30% @DF-ROHF iter 36: -2856.35878430534558 -2.90215e-02 2.87133e-05 DIIS/DAMP=30% @DF-ROHF iter 37: -2856.44534430595377 -8.65600e-02 2.51002e-05 DIIS/DAMP=30% @DF-ROHF iter 38: -2856.43770795578257 7.63635e-03 2.12762e-05 DIIS/DAMP=30% @DF-ROHF iter 39: -2856.51703172019279 -7.93238e-02 2.62679e-05 DIIS/DAMP=30% @DF-ROHF iter 40: -2856.47299829944586 4.40334e-02 2.62655e-05 DIIS/DAMP=30% @DF-ROHF iter 41: -2856.42587089957669 4.71274e-02 2.06509e-05 DIIS/DAMP=30% @DF-ROHF iter 42: -2856.51580284074134 -8.99319e-02 2.29768e-05 DIIS/DAMP=30% @DF-ROHF iter 43: -2856.44046382395118 7.53390e-02 1.17996e-05 DIIS/DAMP=30% @DF-ROHF iter 44: -2856.44935241787607 -8.88859e-03 8.03802e-06 DIIS/DAMP=30% @DF-ROHF iter 45: -2856.43914060041971 1.02118e-02 4.20844e-06 DIIS/DAMP=30% @DF-ROHF iter 46: -2856.44019849247161 -1.05789e-03 2.65928e-06 DIIS/DAMP=30% @DF-ROHF iter 47: -2856.44716575735220 -6.96726e-03 2.33797e-06 DIIS/DAMP=30% @DF-ROHF iter 48: -2856.45532286212074 -8.15710e-03 2.23412e-06 DIIS/DAMP=30% @DF-ROHF iter 49: -2856.46773344527719 -1.24106e-02 2.69670e-06 DIIS/DAMP=30% @DF-ROHF iter 50: -2856.47101095310518 -3.27751e-03 2.92501e-06 DIIS/DAMP=30% @DF-ROHF iter 51: -2856.45752689145775 1.34841e-02 1.93553e-06 DIIS/DAMP=30% @DF-ROHF iter 52: -2856.47580325023409 -1.82764e-02 2.68138e-06 DIIS/DAMP=30% @DF-ROHF iter 53: -2856.42648713351628 4.93161e-02 4.10888e-06 DIIS/DAMP=30% @DF-ROHF iter 54: -2856.47382120319344 -4.73341e-02 1.42754e-06 DIIS/DAMP=30% @DF-ROHF iter 55: -2856.44986064588193 2.39606e-02 3.05490e-06 DIIS/DAMP=30% @DF-ROHF iter 56: -2856.47154616765238 -2.16855e-02 1.45354e-06 DIIS/DAMP=30% @DF-ROHF iter 57: -2856.46251351725277 9.03265e-03 1.67398e-06 DIIS/DAMP=30% @DF-ROHF iter 58: -2856.48108486518595 -1.85713e-02 7.87168e-07 DIIS/DAMP=30% @DF-ROHF iter 59: -2856.46628159496686 1.48033e-02 5.41190e-07 DIIS/DAMP=30% @DF-ROHF iter 60: -2856.46227197804092 4.00962e-03 5.21597e-07 DIIS/DAMP=30% @DF-ROHF iter 61: -2856.45903902008740 3.23296e-03 2.76670e-07 DIIS/DAMP=30% @DF-ROHF iter 62: -2856.45845703776286 5.81982e-04 9.01701e-08 DIIS/DAMP=30% @DF-ROHF iter 63: -2856.45894588059491 -4.88843e-04 1.02517e-07 DIIS/DAMP=30% @DF-ROHF iter 64: -2856.45987111523482 -9.25235e-04 6.01834e-08 DIIS/DAMP=30% @DF-ROHF iter 65: -2856.46118134765129 -1.31023e-03 1.07004e-07 DIIS/DAMP=30% @DF-ROHF iter 66: -2856.46046902047510 7.12327e-04 9.58963e-08 DIIS/DAMP=30% @DF-ROHF iter 67: -2856.45967879059481 7.90230e-04 2.38644e-08 DIIS/DAMP=30% @DF-ROHF iter 68: -2856.45970668632617 -2.78957e-05 4.77017e-08 DIIS/DAMP=30% @DF-ROHF iter 69: -2856.46024351488086 -5.36829e-04 2.59982e-08 DIIS/DAMP=30% @DF-ROHF iter 70: -2856.46029834581168 -5.48309e-05 2.23407e-08 DIIS/DAMP=30% @DF-ROHF iter 71: -2856.46032917572757 -3.08299e-05 1.56757e-08 DIIS/DAMP=30% @DF-ROHF iter 72: -2856.46040040404750 -7.12283e-05 9.37632e-09 DIIS/DAMP=30% @DF-ROHF iter 73: -2856.46035107338685 4.93307e-05 1.25233e-08 DIIS/DAMP=30% @DF-ROHF iter 74: -2856.46020710138509 1.43972e-04 5.08158e-09 DIIS/DAMP=30% @DF-ROHF iter 75: -2856.46028484056660 -7.77392e-05 6.93335e-09 DIIS/DAMP=30% @DF-ROHF iter 76: -2856.46022835450276 5.64861e-05 3.94914e-09 DIIS/DAMP=30% @DF-ROHF iter 77: -2856.46023405725100 -5.70275e-06 5.73081e-09 DIIS/DAMP=30% @DF-ROHF iter 78: -2856.46022692504266 7.13221e-06 8.23053e-09 DIIS/DAMP=30% @DF-ROHF iter 79: -2856.46029841740710 -7.14924e-05 2.21143e-09 DIIS/DAMP=30% @DF-ROHF iter 80: -2856.46028331509478 1.51023e-05 9.51319e-10 DIIS/DAMP=30% @DF-ROHF iter 81: -2856.46027543698801 7.87811e-06 4.58155e-10 DIIS/DAMP=30% @DF-ROHF iter 82: -2856.46027189559754 3.54139e-06 7.93673e-11 DIIS/DAMP=30% @DF-ROHF iter 83: -2856.46026912810339 2.76749e-06 6.69458e-11 DIIS/DAMP=30% @DF-ROHF iter 84: -2856.46026752716170 1.60094e-06 8.52316e-11 DIIS/DAMP=30% @DF-ROHF iter 85: -2856.46026638889816 1.13826e-06 1.68604e-11 DIIS/DAMP=30% @DF-ROHF iter 86: -2856.46026668787727 -2.98979e-07 3.34803e-11 DIIS/DAMP=30% Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -261.225281 2A -31.780635 3A -27.265853 4A -27.263548 5A -27.255039 6A -15.584408 7A -15.584186 8A -15.582373 9A -11.283442 10A -11.278152 11A -11.275423 12A -11.274922 13A -11.273812 14A -11.273380 15A -11.248645 16A -11.247770 17A -11.244254 18A -11.243899 19A -11.242575 20A -11.240787 21A -11.240591 22A -11.239813 23A -11.235703 24A -11.235701 25A -11.234558 26A -11.233402 27A -11.232640 28A -11.232474 29A -11.232257 30A -11.231228 31A -11.231081 32A -11.230222 33A -11.229719 34A -11.228080 35A -11.227259 36A -11.223930 37A -11.223359 38A -11.223326 39A -11.221736 40A -11.220277 41A -11.219901 42A -11.218497 43A -11.218381 44A -11.218174 45A -11.215057 46A -3.986140 47A -2.575905 48A -2.573486 49A -2.557197 50A -1.270646 51A -1.234381 52A -1.209867 53A -1.145581 54A -1.138199 55A -1.089046 56A -1.086287 57A -1.077497 58A -1.075121 59A -1.064686 60A -1.056259 61A -1.053185 62A -1.038425 63A -0.990753 64A -0.982267 65A -0.981010 66A -0.977457 67A -0.933513 68A -0.930248 69A -0.928369 70A -0.923438 71A -0.923124 72A -0.920826 73A -0.904477 74A -0.893976 75A -0.852967 76A -0.850573 77A -0.839848 78A -0.836807 79A -0.821136 80A -0.814883 81A -0.798424 82A -0.789658 83A -0.761607 84A -0.738469 85A -0.735127 86A -0.722189 87A -0.693720 88A -0.688860 89A -0.668627 90A -0.658538 91A -0.656946 92A -0.650057 93A -0.642223 94A -0.637602 95A -0.629570 96A -0.617369 97A -0.613579 98A -0.603622 99A -0.600646 100A -0.597774 101A -0.597324 102A -0.595766 103A -0.593056 104A -0.587793 105A -0.581709 106A -0.581131 107A -0.575715 108A -0.574451 109A -0.566013 110A -0.561422 111A -0.559044 112A -0.555403 113A -0.553436 114A -0.551555 115A -0.550006 116A -0.547685 117A -0.540170 118A -0.539824 119A -0.536708 120A -0.532003 121A -0.530902 122A -0.530331 123A -0.529769 124A -0.525228 125A -0.524329 126A -0.522342 127A -0.520996 128A -0.498929 129A -0.494284 130A -0.491466 131A -0.488547 132A -0.485385 133A -0.485235 134A -0.479116 135A -0.476633 136A -0.474340 137A -0.472554 138A -0.470530 139A -0.468625 140A -0.463311 141A -0.462187 142A -0.461808 143A -0.457862 144A -0.454925 145A -0.452770 146A -0.449119 147A -0.445721 148A -0.441842 149A -0.434159 150A -0.415338 151A -0.401794 152A -0.376317 153A -0.341470 154A -0.329846 155A -0.317853 156A -0.314418 157A -0.313362 158A -0.306537 159A -0.208220 160A -0.161266 Singly Occupied: Virtual: 161A 0.026784 162A 0.030776 163A 0.031253 164A 0.031365 165A 0.040547 166A 0.041533 167A 0.042041 168A 0.042897 169A 0.044668 170A 0.046382 171A 0.050483 172A 0.053472 173A 0.054410 174A 0.054927 175A 0.056423 176A 0.057585 177A 0.060315 178A 0.068246 179A 0.068401 180A 0.069567 181A 0.070388 182A 0.070682 183A 0.073602 184A 0.074592 185A 0.076058 186A 0.078006 187A 0.083400 188A 0.085220 189A 0.085887 190A 0.088887 191A 0.090282 192A 0.091516 193A 0.092654 194A 0.094342 195A 0.095475 196A 0.097141 197A 0.099835 198A 0.100130 199A 0.103279 200A 0.106657 201A 0.108554 202A 0.109518 203A 0.109957 204A 0.112351 205A 0.114165 206A 0.117427 207A 0.117774 208A 0.119041 209A 0.120375 210A 0.121246 211A 0.122544 212A 0.124379 213A 0.126325 214A 0.128646 215A 0.131257 216A 0.133453 217A 0.134793 218A 0.135403 219A 0.138373 220A 0.140812 221A 0.141962 222A 0.144649 223A 0.144999 224A 0.146221 225A 0.147489 226A 0.148010 227A 0.148516 228A 0.151741 229A 0.152798 230A 0.154139 231A 0.155804 232A 0.156998 233A 0.159447 234A 0.160608 235A 0.163033 236A 0.163649 237A 0.165842 238A 0.166662 239A 0.166826 240A 0.168049 241A 0.169419 242A 0.173273 243A 0.176265 244A 0.177026 245A 0.177690 246A 0.177952 247A 0.179664 248A 0.180158 249A 0.181455 250A 0.182251 251A 0.186460 252A 0.187724 253A 0.188732 254A 0.189823 255A 0.191086 256A 0.193063 257A 0.193917 258A 0.196649 259A 0.196936 260A 0.198240 261A 0.199764 262A 0.201064 263A 0.202196 264A 0.203527 265A 0.206008 266A 0.207267 267A 0.209799 268A 0.210164 269A 0.211674 270A 0.213578 271A 0.215381 272A 0.216255 273A 0.216968 274A 0.217927 275A 0.220217 276A 0.222225 277A 0.226258 278A 0.226712 279A 0.229211 280A 0.230199 281A 0.231939 282A 0.232194 283A 0.233949 284A 0.236010 285A 0.237086 286A 0.238565 287A 0.239247 288A 0.241271 289A 0.242069 290A 0.245807 291A 0.247263 292A 0.247607 293A 0.248368 294A 0.251147 295A 0.253262 296A 0.253427 297A 0.254278 298A 0.257572 299A 0.260358 300A 0.261714 301A 0.262927 302A 0.263726 303A 0.265266 304A 0.267100 305A 0.269434 306A 0.270120 307A 0.271247 308A 0.273366 309A 0.276325 310A 0.278655 311A 0.281284 312A 0.282130 313A 0.284477 314A 0.285631 315A 0.287849 316A 0.290596 317A 0.291522 318A 0.293120 319A 0.295781 320A 0.297529 321A 0.300312 322A 0.303387 323A 0.305002 324A 0.305765 325A 0.308774 326A 0.309958 327A 0.311199 328A 0.313157 329A 0.314173 330A 0.315259 331A 0.316776 332A 0.320570 333A 0.321135 334A 0.321896 335A 0.323096 336A 0.324886 337A 0.326514 338A 0.327478 339A 0.329208 340A 0.330748 341A 0.331260 342A 0.333747 343A 0.335876 344A 0.336969 345A 0.340132 346A 0.340627 347A 0.342033 348A 0.342966 349A 0.344477 350A 0.346065 351A 0.346748 352A 0.348201 353A 0.349613 354A 0.350107 355A 0.350550 356A 0.351666 357A 0.352583 358A 0.355722 359A 0.357227 360A 0.358163 361A 0.359565 362A 0.360935 363A 0.361044 364A 0.362496 365A 0.364016 366A 0.366390 367A 0.367928 368A 0.369184 369A 0.369915 370A 0.371152 371A 0.374319 372A 0.375166 373A 0.375434 374A 0.379987 375A 0.382749 376A 0.383840 377A 0.384934 378A 0.386969 379A 0.388338 380A 0.388822 381A 0.390917 382A 0.393167 383A 0.394038 384A 0.395609 385A 0.396386 386A 0.399023 387A 0.401681 388A 0.401927 389A 0.405179 390A 0.407259 391A 0.408228 392A 0.409599 393A 0.410730 394A 0.412897 395A 0.414547 396A 0.416460 397A 0.417808 398A 0.418493 399A 0.419733 400A 0.420997 401A 0.423243 402A 0.425267 403A 0.426337 404A 0.427308 405A 0.429087 406A 0.429718 407A 0.432346 408A 0.433250 409A 0.434703 410A 0.436432 411A 0.437407 412A 0.439267 413A 0.441903 414A 0.443270 415A 0.444382 416A 0.445859 417A 0.447211 418A 0.449268 419A 0.451233 420A 0.454030 421A 0.455465 422A 0.456314 423A 0.459570 424A 0.459985 425A 0.462649 426A 0.463865 427A 0.464913 428A 0.468025 429A 0.470144 430A 0.471283 431A 0.473064 432A 0.475373 433A 0.477863 434A 0.478667 435A 0.480219 436A 0.481169 437A 0.481698 438A 0.484610 439A 0.486816 440A 0.489175 441A 0.490241 442A 0.490769 443A 0.492932 444A 0.495123 445A 0.495533 446A 0.496975 447A 0.498862 448A 0.502384 449A 0.503629 450A 0.504771 451A 0.508482 452A 0.511925 453A 0.512903 454A 0.514541 455A 0.516164 456A 0.517878 457A 0.518432 458A 0.520313 459A 0.520967 460A 0.523145 461A 0.524331 462A 0.524909 463A 0.527187 464A 0.530417 465A 0.531523 466A 0.533204 467A 0.535096 468A 0.536810 469A 0.537409 470A 0.539401 471A 0.541242 472A 0.544485 473A 0.545633 474A 0.547121 475A 0.548466 476A 0.550405 477A 0.551151 478A 0.553250 479A 0.554997 480A 0.556511 481A 0.558368 482A 0.559915 483A 0.561495 484A 0.562669 485A 0.564589 486A 0.566107 487A 0.568265 488A 0.572356 489A 0.573285 490A 0.574222 491A 0.575435 492A 0.575886 493A 0.578928 494A 0.580344 495A 0.582096 496A 0.582960 497A 0.585773 498A 0.586632 499A 0.588297 500A 0.589509 501A 0.592111 502A 0.595541 503A 0.596415 504A 0.597231 505A 0.599288 506A 0.601544 507A 0.602084 508A 0.603027 509A 0.604049 510A 0.604235 511A 0.608066 512A 0.609773 513A 0.613334 514A 0.614565 515A 0.615468 516A 0.617397 517A 0.619961 518A 0.620438 519A 0.624389 520A 0.626428 521A 0.627765 522A 0.629132 523A 0.632058 524A 0.632918 525A 0.634337 526A 0.634659 527A 0.636914 528A 0.639764 529A 0.641888 530A 0.642381 531A 0.643476 532A 0.646806 533A 0.647528 534A 0.649188 535A 0.651474 536A 0.652887 537A 0.655276 538A 0.658640 539A 0.659676 540A 0.661204 541A 0.662214 542A 0.663956 543A 0.667541 544A 0.668368 545A 0.671149 546A 0.672845 547A 0.675714 548A 0.676534 549A 0.678495 550A 0.681731 551A 0.682650 552A 0.684900 553A 0.685699 554A 0.688144 555A 0.689794 556A 0.691573 557A 0.692020 558A 0.693530 559A 0.694917 560A 0.696517 561A 0.698197 562A 0.699388 563A 0.701017 564A 0.704461 565A 0.705085 566A 0.706816 567A 0.710914 568A 0.711845 569A 0.712895 570A 0.715232 571A 0.717164 572A 0.717496 573A 0.718383 574A 0.719170 575A 0.722811 576A 0.723429 577A 0.725064 578A 0.727088 579A 0.728599 580A 0.729147 581A 0.732073 582A 0.733012 583A 0.733293 584A 0.734888 585A 0.736779 586A 0.737811 587A 0.740640 588A 0.742188 589A 0.744001 590A 0.744432 591A 0.746928 592A 0.747672 593A 0.750545 594A 0.750710 595A 0.751231 596A 0.754672 597A 0.755943 598A 0.757645 599A 0.758709 600A 0.759656 601A 0.761046 602A 0.763434 603A 0.764441 604A 0.765180 605A 0.767492 606A 0.769351 607A 0.771265 608A 0.772136 609A 0.774081 610A 0.775505 611A 0.778023 612A 0.778463 613A 0.780501 614A 0.781474 615A 0.782784 616A 0.783744 617A 0.785712 618A 0.786982 619A 0.789030 620A 0.789730 621A 0.791777 622A 0.793084 623A 0.793916 624A 0.796327 625A 0.797142 626A 0.798297 627A 0.800087 628A 0.804284 629A 0.805111 630A 0.807437 631A 0.808271 632A 0.810252 633A 0.811926 634A 0.813671 635A 0.816054 636A 0.817464 637A 0.819519 638A 0.820204 639A 0.822506 640A 0.825200 641A 0.826804 642A 0.829129 643A 0.829784 644A 0.832695 645A 0.834508 646A 0.834971 647A 0.837194 648A 0.838639 649A 0.839986 650A 0.842092 651A 0.844434 652A 0.845190 653A 0.846565 654A 0.851216 655A 0.853597 656A 0.854641 657A 0.858748 658A 0.860478 659A 0.861947 660A 0.862821 661A 0.865189 662A 0.866701 663A 0.867905 664A 0.870832 665A 0.873012 666A 0.874950 667A 0.877113 668A 0.879172 669A 0.879902 670A 0.881450 671A 0.883533 672A 0.886843 673A 0.887414 674A 0.889032 675A 0.889745 676A 0.891500 677A 0.894380 678A 0.895559 679A 0.899755 680A 0.900993 681A 0.902373 682A 0.904024 683A 0.906127 684A 0.908361 685A 0.911249 686A 0.912280 687A 0.914455 688A 0.916166 689A 0.918134 690A 0.919157 691A 0.921352 692A 0.922395 693A 0.924030 694A 0.925820 695A 0.929097 696A 0.933161 697A 0.933492 698A 0.935378 699A 0.936136 700A 0.941629 701A 0.942901 702A 0.943585 703A 0.944629 704A 0.947943 705A 0.950725 706A 0.951766 707A 0.954748 708A 0.957974 709A 0.958916 710A 0.960719 711A 0.962527 712A 0.962868 713A 0.965301 714A 0.966605 715A 0.967687 716A 0.968705 717A 0.972541 718A 0.973283 719A 0.974732 720A 0.976333 721A 0.977844 722A 0.981031 723A 0.982091 724A 0.984702 725A 0.988055 726A 0.990118 727A 0.991454 728A 0.994248 729A 0.995161 730A 0.997018 731A 0.997332 732A 1.000217 733A 1.003892 734A 1.007396 735A 1.009311 736A 1.009784 737A 1.013216 738A 1.015103 739A 1.018494 740A 1.019708 741A 1.021935 742A 1.027543 743A 1.028107 744A 1.029232 745A 1.030019 746A 1.032930 747A 1.035097 748A 1.038032 749A 1.039777 750A 1.043606 751A 1.044288 752A 1.047637 753A 1.050371 754A 1.054396 755A 1.054781 756A 1.057608 757A 1.059194 758A 1.061716 759A 1.063615 760A 1.064845 761A 1.069932 762A 1.070539 763A 1.074092 764A 1.075134 765A 1.078769 766A 1.081139 767A 1.081527 768A 1.084856 769A 1.086163 770A 1.089554 771A 1.093100 772A 1.094003 773A 1.096167 774A 1.097949 775A 1.101234 776A 1.102759 777A 1.104216 778A 1.105859 779A 1.106958 780A 1.108508 781A 1.112568 782A 1.114917 783A 1.115811 784A 1.119207 785A 1.119907 786A 1.121342 787A 1.123144 788A 1.124776 789A 1.129621 790A 1.131880 791A 1.136503 792A 1.138078 793A 1.139508 794A 1.144504 795A 1.145527 796A 1.146900 797A 1.149200 798A 1.151798 799A 1.153853 800A 1.155306 801A 1.159061 802A 1.160102 803A 1.162393 804A 1.165745 805A 1.169499 806A 1.171581 807A 1.175096 808A 1.180067 809A 1.183147 810A 1.187119 811A 1.190145 812A 1.194629 813A 1.197314 814A 1.199785 815A 1.201873 816A 1.204434 817A 1.207299 818A 1.210336 819A 1.211260 820A 1.213539 821A 1.216913 822A 1.218778 823A 1.224617 824A 1.224830 825A 1.229859 826A 1.235453 827A 1.236993 828A 1.238904 829A 1.241757 830A 1.246610 831A 1.248063 832A 1.249133 833A 1.253923 834A 1.258175 835A 1.261411 836A 1.262730 837A 1.263239 838A 1.266904 839A 1.270127 840A 1.274712 841A 1.277526 842A 1.280711 843A 1.284070 844A 1.291159 845A 1.291345 846A 1.293521 847A 1.294832 848A 1.298727 849A 1.303093 850A 1.305070 851A 1.308364 852A 1.310090 853A 1.312699 854A 1.316760 855A 1.320509 856A 1.323380 857A 1.324465 858A 1.331539 859A 1.334030 860A 1.335245 861A 1.339318 862A 1.342061 863A 1.345746 864A 1.346284 865A 1.350241 866A 1.354486 867A 1.356922 868A 1.359833 869A 1.360670 870A 1.366124 871A 1.369908 872A 1.374172 873A 1.375097 874A 1.378865 875A 1.382605 876A 1.384377 877A 1.387275 878A 1.390198 879A 1.393416 880A 1.397550 881A 1.399898 882A 1.403515 883A 1.411063 884A 1.414092 885A 1.414832 886A 1.423350 887A 1.424510 888A 1.429154 889A 1.433001 890A 1.434543 891A 1.438432 892A 1.441803 893A 1.446834 894A 1.448766 895A 1.455824 896A 1.457329 897A 1.465147 898A 1.465754 899A 1.469605 900A 1.474437 901A 1.476655 902A 1.483764 903A 1.489289 904A 1.492718 905A 1.495850 906A 1.498001 907A 1.505676 908A 1.507017 909A 1.511055 910A 1.513212 911A 1.514511 912A 1.518243 913A 1.520900 914A 1.523986 915A 1.530248 916A 1.532617 917A 1.535300 918A 1.539206 919A 1.540647 920A 1.544742 921A 1.551694 922A 1.553124 923A 1.554831 924A 1.561283 925A 1.562991 926A 1.568171 927A 1.572299 928A 1.577907 929A 1.581222 930A 1.583654 931A 1.585865 932A 1.589704 933A 1.597206 934A 1.597370 935A 1.603431 936A 1.608075 937A 1.608766 938A 1.616948 939A 1.621874 940A 1.624448 941A 1.631709 942A 1.634430 943A 1.636172 944A 1.639802 945A 1.641252 946A 1.645437 947A 1.647459 948A 1.648707 949A 1.650307 950A 1.656031 951A 1.658329 952A 1.660633 953A 1.666636 954A 1.670649 955A 1.672081 956A 1.677555 957A 1.680406 958A 1.688876 959A 1.690700 960A 1.696971 961A 1.698126 962A 1.706854 963A 1.708412 964A 1.711970 965A 1.714803 966A 1.717550 967A 1.726357 968A 1.728565 969A 1.731974 970A 1.732856 971A 1.733660 972A 1.736707 973A 1.740762 974A 1.748392 975A 1.749354 976A 1.750172 977A 1.755854 978A 1.761274 979A 1.766400 980A 1.769664 981A 1.771067 982A 1.772382 983A 1.773603 984A 1.778917 985A 1.781625 986A 1.783708 987A 1.787415 988A 1.791389 989A 1.795176 990A 1.796295 991A 1.799696 992A 1.800599 993A 1.803545 994A 1.807934 995A 1.811738 996A 1.812800 997A 1.819440 998A 1.823246 999A 1.827274 1000A 1.829936 1001A 1.834025 1002A 1.839632 1003A 1.842168 1004A 1.847936 1005A 1.848862 1006A 1.852247 1007A 1.854272 1008A 1.857530 1009A 1.859436 1010A 1.862796 1011A 1.863723 1012A 1.869142 1013A 1.874694 1014A 1.878692 1015A 1.879951 1016A 1.882871 1017A 1.885534 1018A 1.889395 1019A 1.891583 1020A 1.893882 1021A 1.899190 1022A 1.902005 1023A 1.903774 1024A 1.908014 1025A 1.915442 1026A 1.917665 1027A 1.921500 1028A 1.923926 1029A 1.926420 1030A 1.929421 1031A 1.932409 1032A 1.937540 1033A 1.938843 1034A 1.940769 1035A 1.946530 1036A 1.949339 1037A 1.951985 1038A 1.953586 1039A 1.960542 1040A 1.961167 1041A 1.963921 1042A 1.967267 1043A 1.971451 1044A 1.973370 1045A 1.977161 1046A 1.978689 1047A 1.980392 1048A 1.986630 1049A 1.990237 1050A 1.993020 1051A 1.995885 1052A 1.997030 1053A 2.000664 1054A 2.006513 1055A 2.007336 1056A 2.008327 1057A 2.010519 1058A 2.010973 1059A 2.013211 1060A 2.018165 1061A 2.020040 1062A 2.024019 1063A 2.026750 1064A 2.029386 1065A 2.031408 1066A 2.037492 1067A 2.038199 1068A 2.040585 1069A 2.044080 1070A 2.046063 1071A 2.048529 1072A 2.050638 1073A 2.055030 1074A 2.060869 1075A 2.061266 1076A 2.065484 1077A 2.068238 1078A 2.070736 1079A 2.075504 1080A 2.077352 1081A 2.078565 1082A 2.082183 1083A 2.083393 1084A 2.084545 1085A 2.087548 1086A 2.090513 1087A 2.093863 1088A 2.094547 1089A 2.099015 1090A 2.099719 1091A 2.103318 1092A 2.106544 1093A 2.110055 1094A 2.113735 1095A 2.117001 1096A 2.118851 1097A 2.120770 1098A 2.123367 1099A 2.126603 1100A 2.128505 1101A 2.134142 1102A 2.137363 1103A 2.138862 1104A 2.140916 1105A 2.142425 1106A 2.142856 1107A 2.147399 1108A 2.149940 1109A 2.155223 1110A 2.157505 1111A 2.158964 1112A 2.160511 1113A 2.163720 1114A 2.169002 1115A 2.170340 1116A 2.171656 1117A 2.175787 1118A 2.180329 1119A 2.183234 1120A 2.183722 1121A 2.189694 1122A 2.190905 1123A 2.194904 1124A 2.195275 1125A 2.199928 1126A 2.200284 1127A 2.203382 1128A 2.205081 1129A 2.207919 1130A 2.211267 1131A 2.217447 1132A 2.219789 1133A 2.222208 1134A 2.224613 1135A 2.228191 1136A 2.231919 1137A 2.234663 1138A 2.238711 1139A 2.241251 1140A 2.242333 1141A 2.247061 1142A 2.253481 1143A 2.254815 1144A 2.257726 1145A 2.261195 1146A 2.262938 1147A 2.265001 1148A 2.268902 1149A 2.271163 1150A 2.275869 1151A 2.278673 1152A 2.283106 1153A 2.285287 1154A 2.287595 1155A 2.293258 1156A 2.296916 1157A 2.301919 1158A 2.303466 1159A 2.308041 1160A 2.312352 1161A 2.315481 1162A 2.316565 1163A 2.319355 1164A 2.322350 1165A 2.325607 1166A 2.328815 1167A 2.335408 1168A 2.336353 1169A 2.338106 1170A 2.343128 1171A 2.345050 1172A 2.348873 1173A 2.352556 1174A 2.353771 1175A 2.358467 1176A 2.361052 1177A 2.364354 1178A 2.370922 1179A 2.373163 1180A 2.376662 1181A 2.378204 1182A 2.381851 1183A 2.383863 1184A 2.388505 1185A 2.391576 1186A 2.393922 1187A 2.396288 1188A 2.398202 1189A 2.404239 1190A 2.405924 1191A 2.409463 1192A 2.412746 1193A 2.414741 1194A 2.419862 1195A 2.423961 1196A 2.427680 1197A 2.430396 1198A 2.432791 1199A 2.441124 1200A 2.443879 1201A 2.446623 1202A 2.449165 1203A 2.449787 1204A 2.454235 1205A 2.455098 1206A 2.459952 1207A 2.466911 1208A 2.470792 1209A 2.473358 1210A 2.476888 1211A 2.480788 1212A 2.482249 1213A 2.485497 1214A 2.487748 1215A 2.489639 1216A 2.495107 1217A 2.499853 1218A 2.502785 1219A 2.505775 1220A 2.507897 1221A 2.510820 1222A 2.515379 1223A 2.516841 1224A 2.518587 1225A 2.520671 1226A 2.525441 1227A 2.532972 1228A 2.534676 1229A 2.535185 1230A 2.540951 1231A 2.542138 1232A 2.544197 1233A 2.549722 1234A 2.554028 1235A 2.557619 1236A 2.561296 1237A 2.564197 1238A 2.566931 1239A 2.568624 1240A 2.571731 1241A 2.576748 1242A 2.586498 1243A 2.591273 1244A 2.592566 1245A 2.595011 1246A 2.598598 1247A 2.602180 1248A 2.605850 1249A 2.609567 1250A 2.613686 1251A 2.616892 1252A 2.624698 1253A 2.626704 1254A 2.629573 1255A 2.634660 1256A 2.638235 1257A 2.641549 1258A 2.643750 1259A 2.645819 1260A 2.650145 1261A 2.654966 1262A 2.657587 1263A 2.658222 1264A 2.661257 1265A 2.668525 1266A 2.671127 1267A 2.675645 1268A 2.676528 1269A 2.678488 1270A 2.680912 1271A 2.683859 1272A 2.687757 1273A 2.696013 1274A 2.700144 1275A 2.705302 1276A 2.706905 1277A 2.714916 1278A 2.716380 1279A 2.719227 1280A 2.720148 1281A 2.724953 1282A 2.737420 1283A 2.740333 1284A 2.745348 1285A 2.748860 1286A 2.750740 1287A 2.753428 1288A 2.760747 1289A 2.763673 1290A 2.767007 1291A 2.768350 1292A 2.773040 1293A 2.777038 1294A 2.778182 1295A 2.783365 1296A 2.786598 1297A 2.792753 1298A 2.794755 1299A 2.802902 1300A 2.804622 1301A 2.807851 1302A 2.812273 1303A 2.817406 1304A 2.820014 1305A 2.824583 1306A 2.828589 1307A 2.832635 1308A 2.838641 1309A 2.839509 1310A 2.841902 1311A 2.847900 1312A 2.850020 1313A 2.851628 1314A 2.856120 1315A 2.864952 1316A 2.867538 1317A 2.872783 1318A 2.878199 1319A 2.883573 1320A 2.886100 1321A 2.889379 1322A 2.894452 1323A 2.900942 1324A 2.902163 1325A 2.908146 1326A 2.908525 1327A 2.919577 1328A 2.922266 1329A 2.931821 1330A 2.931997 1331A 2.936457 1332A 2.939052 1333A 2.944419 1334A 2.958294 1335A 2.962175 1336A 2.964390 1337A 2.971437 1338A 2.973557 1339A 2.981710 1340A 2.985593 1341A 2.986542 1342A 2.992284 1343A 2.997566 1344A 3.005867 1345A 3.014796 1346A 3.016957 1347A 3.020797 1348A 3.023388 1349A 3.027541 1350A 3.035009 1351A 3.043310 1352A 3.053057 1353A 3.060462 1354A 3.065788 1355A 3.081986 1356A 3.087393 1357A 3.094776 1358A 3.099413 1359A 3.103621 1360A 3.107191 1361A 3.109255 1362A 3.116139 1363A 3.123748 1364A 3.132542 1365A 3.143793 1366A 3.150906 1367A 3.157035 1368A 3.158649 1369A 3.160399 1370A 3.166449 1371A 3.172379 1372A 3.180679 1373A 3.184619 1374A 3.186307 1375A 3.188345 1376A 3.199254 1377A 3.208697 1378A 3.212470 1379A 3.216799 1380A 3.223013 1381A 3.226481 1382A 3.233101 1383A 3.239601 1384A 3.249484 1385A 3.256680 1386A 3.258349 1387A 3.260002 1388A 3.263457 1389A 3.269761 1390A 3.280262 1391A 3.292725 1392A 3.303287 1393A 3.312997 1394A 3.318174 1395A 3.320967 1396A 3.336171 1397A 3.364669 1398A 3.378456 1399A 3.384743 1400A 3.406661 1401A 3.406947 1402A 3.421631 1403A 3.422681 1404A 3.437746 1405A 3.444527 1406A 3.447634 1407A 3.463817 1408A 3.467473 1409A 3.478406 1410A 3.479340 1411A 3.488051 1412A 3.500330 1413A 3.508547 1414A 3.517362 1415A 3.526365 1416A 3.538730 1417A 3.554709 1418A 3.568016 1419A 3.574552 1420A 3.583828 1421A 3.590715 1422A 3.601478 1423A 3.613896 1424A 3.626235 1425A 3.627372 1426A 3.657398 1427A 3.678163 1428A 3.685919 1429A 3.696485 1430A 3.711281 1431A 3.739898 1432A 3.759113 1433A 3.776233 1434A 3.790485 1435A 3.799620 1436A 3.807485 1437A 3.817651 1438A 3.832711 1439A 3.870965 1440A 3.878622 1441A 3.905134 1442A 3.934253 1443A 3.967176 1444A 3.967866 1445A 4.017696 1446A 4.070381 1447A 4.101153 1448A 4.129954 1449A 4.168126 1450A 4.216611 1451A 4.224620 1452A 4.374186 1453A 4.506257 1454A 4.540708 1455A 4.574673 1456A 4.602377 1457A 4.690137 1458A 4.709298 1459A 4.730407 1460A 4.748548 1461A 4.843160 1462A 4.859228 1463A 4.911987 1464A 4.943225 1465A 4.991749 1466A 5.023403 1467A 5.038783 1468A 5.079486 1469A 5.176039 1470A 5.295849 1471A 5.338102 1472A 5.422362 1473A 5.628927 1474A 5.694705 1475A 5.762943 1476A 5.993481 1477A 6.081427 1478A 6.969285 1479A 7.714882 1480A 25.050239 1481A 25.762036 Final Occupation by Irrep: A DOCC [ 160 ] SOCC [ 0 ] @DF-ROHF Final Energy: -2856.46026668787727 => Energetics <= Nuclear Repulsion Energy = 5868.1873822093457420 One-Electron Energy = -15604.9596678087691544 Two-Electron Energy = 6880.3120189115461471 Total Energy = -2856.4602666878772652 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : 15.8912552 -16.1661115 -0.2748563 Dipole Y : -55.4880134 55.6079474 0.1199340 Dipole Z : 37.8447054 -38.1149133 -0.2702078 Magnitude : 0.4036612 ------------------------------------------------------------------------------------ *** tstop() called on herschbach9 at Sat Oct 8 16:37:51 2022 Module time: user time = 35973.04 seconds = 599.55 minutes system time = 2668.99 seconds = 44.48 minutes total time = 5889 seconds = 98.15 minutes Total time: user time = 73297.39 seconds = 1221.62 minutes system time = 4894.09 seconds = 81.57 minutes total time = 12095 seconds = 201.58 minutes //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Monomer B HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUS0FC656DE Role: ORBITAL Keyword: BASIS atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 182 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 40 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 81-83, 93-94 entry N line 218 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 84 entry FE line 1895 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith ROHF Reference 9 Threads, 19073 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- Gh(C) -4.175266720239 1.029847825979 -0.286353710916 12.000000000000 Gh(H) -4.514801245871 0.128880623605 0.238962206411 1.007825032230 Gh(C) -2.654113739979 0.916570615936 -0.366274192116 12.000000000000 Gh(C) -1.795282658646 1.944967258702 -0.919860354616 12.000000000000 Gh(C) -2.142448286292 3.168998562319 -1.521118570376 12.000000000000 Gh(H) -3.181117015260 3.467132366896 -1.605321095831 1.007825032230 Gh(C) -1.134363033323 3.996446321579 -2.029804256399 12.000000000000 Gh(H) -1.396819269783 4.940122672197 -2.504316063883 1.007825032230 Gh(C) 0.208149815285 3.615620217655 -1.934775829216 12.000000000000 Gh(H) 0.981551206718 4.258387278334 -2.338781211941 1.007825032230 Gh(C) 0.542539967035 2.396399834715 -1.313765612376 12.000000000000 Gh(C) 1.846955534156 1.823131967763 -1.055758495691 12.000000000000 Gh(C) -4.645540045177 2.243793701861 0.561993482197 12.000000000000 Gh(H) -4.126539839211 2.286847976157 1.526084806962 1.007825032230 Gh(H) -5.722580623553 2.157438702566 0.760282718864 1.007825032230 Gh(H) -4.479953058928 3.199323589931 0.052165056056 1.007825032230 Gh(C) -4.879256090414 1.022367075761 -1.670673419592 12.000000000000 Gh(H) -4.607679692573 1.892690959621 -2.279447119644 1.007825032230 Gh(H) -5.968661062371 1.039363426841 -1.529504276966 1.007825032230 Gh(H) -4.630547778996 0.122185542797 -2.243890083472 1.007825032230 Gh(C) 3.415385980109 3.868762229280 -0.841980509158 12.000000000000 Gh(H) 2.746701716948 4.642423458399 -1.235564442434 1.007825032230 Gh(H) 4.446128060253 4.184371625012 -1.054145214288 1.007825032230 Gh(H) 3.288479083691 3.840991805810 0.244823470518 1.007825032230 Gh(C) 3.299303220443 2.559551265826 -3.030093497377 12.000000000000 Gh(H) 3.137927554220 1.583043133403 -3.499928621456 1.007825032230 Gh(H) 4.311223359339 2.898874847794 -3.291104910499 1.007825032230 Gh(H) 2.587035796737 3.264158809316 -3.474963695661 1.007825032230 Gh(C) -2.634262872729 -1.331756594501 0.570607881205 12.000000000000 Gh(C) -2.908268217306 -1.521559882204 1.950085044567 12.000000000000 Gh(C) -3.470328384922 -2.746026558854 2.351849284168 12.000000000000 Gh(H) -3.686381744188 -2.909589345557 3.406587726154 1.007825032230 Gh(C) -3.754607466017 -3.754866079390 1.434904646569 12.000000000000 Gh(H) -4.185559717942 -4.697043397226 1.770990726253 1.007825032230 Gh(C) -3.485872072044 -3.550834592385 0.079411123644 12.000000000000 Gh(H) -3.718238344134 -4.342632816948 -0.629211439263 1.007825032230 Gh(C) -2.928776495880 -2.349783657179 -0.383541391316 12.000000000000 Gh(C) -2.636641959359 -0.446670161169 3.010040312088 12.000000000000 Gh(H) -2.148996676644 0.398717507110 2.509387462714 1.007825032230 Gh(C) -3.953060967029 0.068495811849 3.648216533316 12.000000000000 Gh(H) -4.664027504931 0.423482980813 2.893191314224 1.007825032230 Gh(H) -3.744499757753 0.898748309428 4.337313460648 1.007825032230 Gh(H) -4.450138939945 -0.724086347903 4.223989869645 1.007825032230 Gh(C) -1.676184342717 -0.941323156872 4.120258027139 12.000000000000 Gh(H) -1.443635642937 -0.119340335242 4.811109819178 1.007825032230 Gh(H) -0.735773385466 -1.316987347456 3.704722872115 1.007825032230 Gh(H) -2.128647903915 -1.750414372914 4.709646991987 1.007825032230 Gh(C) -2.615094393226 -2.163917919454 -1.875795664164 12.000000000000 Gh(C) -1.136237897982 -2.493816248774 -2.186540270806 12.000000000000 Gh(C) 2.981526773414 -0.006527384343 0.087862317204 12.000000000000 Gh(C) 3.157252091360 2.479224739606 -1.484724419662 12.000000000000 Gh(H) 3.955350693815 1.816430395675 -1.129108769245 1.007825032230 Gh(C) 3.512072311980 0.357959430311 1.358906258411 12.000000000000 Gh(C) 4.631499216710 -0.342397919028 1.837511766261 12.000000000000 Gh(H) 5.045264925805 -0.079965295421 2.809887070265 1.007825032230 Gh(C) 5.225551550967 -1.367170043829 1.102270090311 12.000000000000 Gh(H) 6.094414423484 -1.893505318779 1.495239861183 1.007825032230 Gh(C) 4.690717820876 -1.717342600100 -0.135912811601 12.000000000000 Gh(H) 5.151999566643 -2.522943018757 -0.705361483180 1.007825032230 Gh(C) 3.566651958232 -1.061231110217 -0.664131972165 12.000000000000 Gh(C) 2.902180815522 1.455658773576 2.242135270194 12.000000000000 Gh(H) 2.148981582323 1.987828986160 1.650224354969 1.007825032230 Gh(C) 3.953756926728 2.493012129622 2.711084955875 12.000000000000 Gh(H) 4.665332313482 2.054774407674 3.423403856855 1.007825032230 Gh(H) 3.456936880697 3.330401345557 3.220199139419 1.007825032230 Gh(H) 4.533176418058 2.898868527833 1.872976531893 1.007825032230 Gh(C) 2.168985774923 0.857144297861 3.469352111268 12.000000000000 Gh(H) 1.368818794072 0.176564974962 3.162800150959 1.007825032230 Gh(H) 1.722166286338 1.659384354033 4.073355412297 1.007825032230 Gh(H) 2.863094337948 0.298051695204 4.111642253749 1.007825032230 Gh(C) 3.018987150212 -1.523499575776 -2.019582946855 12.000000000000 Gh(H) 2.133971242756 -0.916438177545 -2.248727115458 1.007825032230 Gh(C) 4.042139359558 -1.313975938613 -3.164695960911 12.000000000000 Gh(H) 4.392776747101 -0.276436391272 -3.213846272330 1.007825032230 Gh(H) 3.590057918815 -1.567938924114 -4.133659027776 1.007825032230 Gh(H) 4.924095446578 -1.955186391461 -3.032049133827 1.007825032230 Gh(C) 2.568570897108 -3.005798633977 -1.977948309623 12.000000000000 Gh(H) 3.423301007494 -3.676589613593 -1.818123096776 1.007825032230 Gh(H) 2.098084566773 -3.288945595335 -2.929520329902 1.007825032230 Gh(H) 1.849105553307 -3.186458190900 -1.171671423111 1.007825032230 Gh(N) -1.959147663612 -0.137523297699 0.106122203663 14.003074004430 Gh(N) -0.463094009220 1.585074213905 -0.817811922554 14.003074004430 Gh(N) 1.776785948089 0.647501420746 -0.392861573732 14.003074004430 Gh(FE) -0.014258407270 -0.070288732631 -0.092053828374 55.934936330000 Gh(C) -3.551369832973 -2.954025740109 -2.817775594800 12.000000000000 Gh(H) -3.383744104983 -4.037525381988 -2.757322113510 1.007825032230 Gh(H) -3.365911825879 -2.656297592699 -3.858384335248 1.007825032230 Gh(H) -4.608941578525 -2.763015036983 -2.593404716870 1.007825032230 Gh(H) -0.925971313748 -2.369073057045 -3.257691701864 1.007825032230 Gh(H) -0.886664935663 -3.523494995349 -1.898969798026 1.007825032230 Gh(H) -0.454522606992 -1.817964424967 -1.638376738703 1.007825032230 Gh(H) -2.752959173034 -1.101589345959 -2.113165687268 1.007825032230 N 0.434865151220 -1.434587966282 1.003092774995 14.003074004430 N 0.720454787040 -2.298626755124 1.678674978486 14.003074004430 Running in c1 symmetry. Rotational constants: A = 0.00359 B = 0.00219 C = 0.00204 [cm^-1] Rotational constants: A = 107.71934 B = 65.69168 C = 61.06547 [MHz] Nuclear repulsion = 22.878318909749240 Charge = 0 Multiplicity = 1 Electrons = 14 Nalpha = 7 Nbeta = 7 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: ANONYMOUS0FC656DE Blend: AUG-CC-PVDZ Number of shells: 652 Number of basis functions: 1484 Number of Cartesian functions: 1578 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUS0FC656DE AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 154 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 70 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 81-83, 93-94 entry N line 212 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 84 entry FE line 1978 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 9 Integrals threads: 9 Memory [MiB]: 14305 Algorithm: Disk Integral Cache: LOAD Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS0FC656DE AUX) Blend: AUG-CC-PVDZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 1846 Number of basis functions: 5508 Number of Cartesian functions: 6404 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 5.5320624728E-08. Reciprocal condition number of the overlap matrix is 1.9466329116E-09. Using canonical orthogonalization. Overall, 3 of 1484 possible MOs eliminated. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1484 1481 ------------------------- Total 1484 1481 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-ROHF iter SAD: -107.95003833722554 -1.07950e+02 0.00000e+00 @DF-ROHF iter 1: -108.94751791143091 -9.97480e-01 5.01972e-05 @DF-ROHF iter 2: -108.95393277634972 -6.41486e-03 9.23682e-06 DAMP=30% @DF-ROHF iter 3: -108.95425115059672 -3.18374e-04 2.17979e-06 DAMP=30% @DF-ROHF iter 4: -108.95367963068233 5.71520e-04 6.42411e-07 DAMP=30% @DF-ROHF iter 5: -108.95410047244263 -4.20842e-04 2.09137e-07 DAMP=30% @DF-ROHF iter 6: -108.95414050588312 -4.00334e-05 7.39109e-08 DAMP=30% @DF-ROHF iter 7: -108.95418631720345 -4.58113e-05 3.58031e-08 DAMP=30% @DF-ROHF iter 8: -108.95419464562698 -8.32842e-06 2.90459e-08 DAMP=30% @DF-ROHF iter 9: -108.95419918168869 -4.53606e-06 2.89697e-08 DAMP=30% @DF-ROHF iter 10: -108.95420021077324 -1.02908e-06 2.99371e-08 DIIS/DAMP=30% @DF-ROHF iter 11: -108.95420070312821 -4.92355e-07 3.10135e-08 DIIS/DAMP=30% Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -15.710012 2A -15.707159 3A -1.451877 4A -0.791553 5A -0.630174 6A -0.599611 7A -0.599532 Singly Occupied: Virtual: 8A 0.011594 9A 0.018094 10A 0.020208 11A 0.021589 12A 0.031514 13A 0.032050 14A 0.033303 15A 0.035688 16A 0.037841 17A 0.044365 18A 0.046227 19A 0.046781 20A 0.047973 21A 0.049340 22A 0.051451 23A 0.054069 24A 0.054499 25A 0.055698 26A 0.062016 27A 0.065081 28A 0.065426 29A 0.065809 30A 0.066812 31A 0.067837 32A 0.068860 33A 0.070436 34A 0.073157 35A 0.076765 36A 0.080471 37A 0.081301 38A 0.081850 39A 0.082909 40A 0.085589 41A 0.085923 42A 0.088778 43A 0.090579 44A 0.091441 45A 0.091788 46A 0.092942 47A 0.094283 48A 0.096063 49A 0.097461 50A 0.100085 51A 0.101289 52A 0.103693 53A 0.106572 54A 0.107194 55A 0.109219 56A 0.109641 57A 0.112779 58A 0.113119 59A 0.113232 60A 0.115079 61A 0.115735 62A 0.117932 63A 0.120328 64A 0.120760 65A 0.124166 66A 0.125091 67A 0.126628 68A 0.128306 69A 0.128722 70A 0.130839 71A 0.132524 72A 0.133034 73A 0.135523 74A 0.136791 75A 0.138354 76A 0.139968 77A 0.141363 78A 0.142258 79A 0.142776 80A 0.145924 81A 0.149296 82A 0.150109 83A 0.151293 84A 0.154400 85A 0.155605 86A 0.157093 87A 0.158113 88A 0.159685 89A 0.160030 90A 0.161688 91A 0.162311 92A 0.164759 93A 0.166840 94A 0.167912 95A 0.169195 96A 0.172586 97A 0.177297 98A 0.177961 99A 0.178485 100A 0.179269 101A 0.179733 102A 0.181107 103A 0.181877 104A 0.183224 105A 0.186209 106A 0.187059 107A 0.188139 108A 0.190548 109A 0.191116 110A 0.193854 111A 0.194289 112A 0.195840 113A 0.196398 114A 0.198596 115A 0.199461 116A 0.200740 117A 0.203088 118A 0.203873 119A 0.205937 120A 0.207948 121A 0.208751 122A 0.210023 123A 0.212095 124A 0.213659 125A 0.216311 126A 0.218385 127A 0.218569 128A 0.219880 129A 0.220958 130A 0.224703 131A 0.225208 132A 0.226492 133A 0.227850 134A 0.230389 135A 0.231163 136A 0.232934 137A 0.234087 138A 0.235282 139A 0.237062 140A 0.240082 141A 0.242344 142A 0.243168 143A 0.244227 144A 0.246262 145A 0.246725 146A 0.250170 147A 0.250954 148A 0.253244 149A 0.253505 150A 0.254400 151A 0.256625 152A 0.258099 153A 0.259023 154A 0.261024 155A 0.262392 156A 0.264880 157A 0.267033 158A 0.269216 159A 0.269649 160A 0.271222 161A 0.271682 162A 0.275330 163A 0.276820 164A 0.276934 165A 0.278610 166A 0.279913 167A 0.280609 168A 0.282389 169A 0.283470 170A 0.285382 171A 0.286262 172A 0.288614 173A 0.290419 174A 0.291150 175A 0.294425 176A 0.294712 177A 0.296375 178A 0.298311 179A 0.300333 180A 0.301465 181A 0.306066 182A 0.307364 183A 0.308227 184A 0.309254 185A 0.310847 186A 0.312310 187A 0.314257 188A 0.317642 189A 0.318969 190A 0.320993 191A 0.322543 192A 0.323878 193A 0.325602 194A 0.327383 195A 0.329665 196A 0.331744 197A 0.333180 198A 0.334863 199A 0.336006 200A 0.337935 201A 0.340070 202A 0.342349 203A 0.344349 204A 0.344978 205A 0.348198 206A 0.350027 207A 0.351279 208A 0.352774 209A 0.355128 210A 0.356509 211A 0.359388 212A 0.360538 213A 0.363018 214A 0.366720 215A 0.367596 216A 0.369023 217A 0.371573 218A 0.372381 219A 0.372944 220A 0.378789 221A 0.381170 222A 0.383564 223A 0.385046 224A 0.387070 225A 0.388047 226A 0.388950 227A 0.393731 228A 0.396368 229A 0.397727 230A 0.400078 231A 0.403423 232A 0.407331 233A 0.410723 234A 0.412666 235A 0.414515 236A 0.415542 237A 0.419380 238A 0.423075 239A 0.425208 240A 0.426202 241A 0.427786 242A 0.431131 243A 0.432225 244A 0.436406 245A 0.437835 246A 0.440025 247A 0.441086 248A 0.442483 249A 0.443023 250A 0.446078 251A 0.447851 252A 0.449236 253A 0.451347 254A 0.452413 255A 0.455398 256A 0.457155 257A 0.458503 258A 0.459475 259A 0.462532 260A 0.464884 261A 0.465654 262A 0.466064 263A 0.467579 264A 0.469511 265A 0.471429 266A 0.473468 267A 0.476126 268A 0.478713 269A 0.479053 270A 0.480935 271A 0.482761 272A 0.484328 273A 0.485687 274A 0.488752 275A 0.489548 276A 0.492004 277A 0.494255 278A 0.494503 279A 0.496035 280A 0.496520 281A 0.498204 282A 0.500133 283A 0.500769 284A 0.504695 285A 0.505734 286A 0.505966 287A 0.508201 288A 0.510109 289A 0.512881 290A 0.516166 291A 0.517147 292A 0.519592 293A 0.521137 294A 0.523354 295A 0.524710 296A 0.525666 297A 0.526306 298A 0.528322 299A 0.529797 300A 0.531736 301A 0.532134 302A 0.533430 303A 0.535300 304A 0.537365 305A 0.538749 306A 0.540952 307A 0.542128 308A 0.543225 309A 0.543556 310A 0.546913 311A 0.548916 312A 0.550403 313A 0.550707 314A 0.552891 315A 0.553261 316A 0.556303 317A 0.556482 318A 0.558093 319A 0.561564 320A 0.564389 321A 0.565684 322A 0.567357 323A 0.570202 324A 0.571139 325A 0.572834 326A 0.575014 327A 0.576179 328A 0.577655 329A 0.579459 330A 0.580048 331A 0.582457 332A 0.584247 333A 0.586367 334A 0.588134 335A 0.589583 336A 0.592067 337A 0.594967 338A 0.595815 339A 0.597422 340A 0.598672 341A 0.600233 342A 0.602293 343A 0.603394 344A 0.605194 345A 0.608270 346A 0.609387 347A 0.610429 348A 0.612306 349A 0.614060 350A 0.615910 351A 0.617214 352A 0.619154 353A 0.622542 354A 0.624550 355A 0.626927 356A 0.630751 357A 0.632828 358A 0.635593 359A 0.636972 360A 0.638326 361A 0.638900 362A 0.640864 363A 0.644123 364A 0.646649 365A 0.647348 366A 0.648578 367A 0.650966 368A 0.653216 369A 0.656011 370A 0.656140 371A 0.657073 372A 0.661800 373A 0.664615 374A 0.664867 375A 0.667600 376A 0.668628 377A 0.670084 378A 0.671351 379A 0.675225 380A 0.677428 381A 0.679301 382A 0.681205 383A 0.684957 384A 0.685098 385A 0.687147 386A 0.690490 387A 0.690818 388A 0.694632 389A 0.696049 390A 0.697265 391A 0.698650 392A 0.701666 393A 0.703824 394A 0.705579 395A 0.707085 396A 0.709192 397A 0.710917 398A 0.714155 399A 0.715522 400A 0.716719 401A 0.718805 402A 0.720274 403A 0.722803 404A 0.723521 405A 0.724475 406A 0.725748 407A 0.728924 408A 0.731493 409A 0.732674 410A 0.733039 411A 0.737017 412A 0.738054 413A 0.739189 414A 0.740797 415A 0.743198 416A 0.744032 417A 0.746114 418A 0.747997 419A 0.749040 420A 0.752336 421A 0.755758 422A 0.757960 423A 0.759039 424A 0.761569 425A 0.763521 426A 0.764446 427A 0.766709 428A 0.769112 429A 0.771961 430A 0.774340 431A 0.777806 432A 0.778630 433A 0.779292 434A 0.780347 435A 0.782410 436A 0.788034 437A 0.789308 438A 0.789757 439A 0.791543 440A 0.793522 441A 0.794759 442A 0.796958 443A 0.798117 444A 0.800695 445A 0.802956 446A 0.804188 447A 0.805547 448A 0.808096 449A 0.810136 450A 0.811870 451A 0.814333 452A 0.814925 453A 0.817190 454A 0.818548 455A 0.819727 456A 0.822159 457A 0.822764 458A 0.826873 459A 0.827581 460A 0.828645 461A 0.831644 462A 0.832455 463A 0.835333 464A 0.837522 465A 0.838327 466A 0.839149 467A 0.842221 468A 0.845413 469A 0.847236 470A 0.850577 471A 0.852692 472A 0.854028 473A 0.856220 474A 0.858795 475A 0.859217 476A 0.863332 477A 0.864219 478A 0.865331 479A 0.867168 480A 0.868249 481A 0.871011 482A 0.872831 483A 0.873325 484A 0.877315 485A 0.878004 486A 0.881365 487A 0.881619 488A 0.882088 489A 0.885043 490A 0.886271 491A 0.888357 492A 0.889747 493A 0.893158 494A 0.894874 495A 0.897177 496A 0.898146 497A 0.899568 498A 0.901921 499A 0.903035 500A 0.905032 501A 0.908599 502A 0.909457 503A 0.909675 504A 0.911658 505A 0.915065 506A 0.915510 507A 0.917689 508A 0.919655 509A 0.921389 510A 0.923601 511A 0.924679 512A 0.926529 513A 0.927710 514A 0.929621 515A 0.932307 516A 0.933095 517A 0.933186 518A 0.935835 519A 0.938103 520A 0.940335 521A 0.941628 522A 0.942627 523A 0.945472 524A 0.947249 525A 0.949343 526A 0.950627 527A 0.952830 528A 0.955756 529A 0.957083 530A 0.957682 531A 0.959983 532A 0.962458 533A 0.963072 534A 0.964305 535A 0.967668 536A 0.970431 537A 0.973492 538A 0.973989 539A 0.975249 540A 0.977145 541A 0.979707 542A 0.981563 543A 0.983486 544A 0.985222 545A 0.987103 546A 0.988194 547A 0.990601 548A 0.994312 549A 0.995528 550A 0.997674 551A 0.999524 552A 1.002166 553A 1.003085 554A 1.006251 555A 1.007455 556A 1.009133 557A 1.009501 558A 1.012338 559A 1.013257 560A 1.014380 561A 1.018446 562A 1.020840 563A 1.021292 564A 1.023392 565A 1.026862 566A 1.027569 567A 1.028172 568A 1.032877 569A 1.033045 570A 1.034195 571A 1.036826 572A 1.038198 573A 1.041934 574A 1.043328 575A 1.044729 576A 1.045497 577A 1.049102 578A 1.050848 579A 1.052577 580A 1.055077 581A 1.057053 582A 1.060446 583A 1.061374 584A 1.063200 585A 1.065450 586A 1.066880 587A 1.070438 588A 1.072628 589A 1.074799 590A 1.076010 591A 1.078696 592A 1.079799 593A 1.081990 594A 1.085379 595A 1.086678 596A 1.089765 597A 1.092227 598A 1.095137 599A 1.095327 600A 1.096086 601A 1.097747 602A 1.100443 603A 1.102087 604A 1.105885 605A 1.106548 606A 1.108324 607A 1.113497 608A 1.115361 609A 1.118285 610A 1.120878 611A 1.123367 612A 1.125277 613A 1.128672 614A 1.131822 615A 1.133820 616A 1.135920 617A 1.137246 618A 1.140317 619A 1.142068 620A 1.144714 621A 1.146568 622A 1.150064 623A 1.151434 624A 1.153836 625A 1.155668 626A 1.160003 627A 1.160851 628A 1.165496 629A 1.165515 630A 1.168417 631A 1.170290 632A 1.170436 633A 1.174470 634A 1.175557 635A 1.178401 636A 1.181324 637A 1.185028 638A 1.185899 639A 1.189638 640A 1.191142 641A 1.193741 642A 1.197050 643A 1.199315 644A 1.200906 645A 1.201743 646A 1.204664 647A 1.206366 648A 1.209313 649A 1.213218 650A 1.215464 651A 1.217124 652A 1.218329 653A 1.222265 654A 1.223370 655A 1.226154 656A 1.226545 657A 1.232034 658A 1.232345 659A 1.234006 660A 1.237264 661A 1.239226 662A 1.240960 663A 1.244130 664A 1.245119 665A 1.247778 666A 1.251981 667A 1.253425 668A 1.255290 669A 1.256794 670A 1.261075 671A 1.262026 672A 1.266397 673A 1.267378 674A 1.269462 675A 1.274301 676A 1.276621 677A 1.277647 678A 1.279913 679A 1.281109 680A 1.283709 681A 1.286919 682A 1.288640 683A 1.291015 684A 1.294371 685A 1.296077 686A 1.299099 687A 1.303724 688A 1.304730 689A 1.306485 690A 1.308233 691A 1.311086 692A 1.314102 693A 1.316524 694A 1.320350 695A 1.321626 696A 1.325840 697A 1.330349 698A 1.332039 699A 1.335146 700A 1.335931 701A 1.340767 702A 1.344436 703A 1.347061 704A 1.350179 705A 1.351956 706A 1.355323 707A 1.356505 708A 1.360155 709A 1.364787 710A 1.367436 711A 1.371017 712A 1.373698 713A 1.375046 714A 1.377175 715A 1.383042 716A 1.386421 717A 1.392663 718A 1.396059 719A 1.398320 720A 1.399619 721A 1.403014 722A 1.407237 723A 1.409664 724A 1.412894 725A 1.415427 726A 1.419773 727A 1.427947 728A 1.429692 729A 1.432522 730A 1.434148 731A 1.437857 732A 1.442289 733A 1.444573 734A 1.448688 735A 1.451302 736A 1.453571 737A 1.454653 738A 1.461317 739A 1.463389 740A 1.466149 741A 1.469988 742A 1.477524 743A 1.480640 744A 1.484053 745A 1.486410 746A 1.493881 747A 1.499135 748A 1.502387 749A 1.503682 750A 1.511114 751A 1.512041 752A 1.516085 753A 1.523499 754A 1.527544 755A 1.533719 756A 1.538055 757A 1.538984 758A 1.542131 759A 1.546351 760A 1.553117 761A 1.555762 762A 1.563961 763A 1.569626 764A 1.574415 765A 1.576250 766A 1.580508 767A 1.584886 768A 1.589031 769A 1.594212 770A 1.596676 771A 1.602575 772A 1.607725 773A 1.613581 774A 1.616203 775A 1.619708 776A 1.625432 777A 1.631547 778A 1.640232 779A 1.641649 780A 1.649802 781A 1.654045 782A 1.656819 783A 1.665779 784A 1.668207 785A 1.670748 786A 1.685221 787A 1.693942 788A 1.699214 789A 1.705746 790A 1.710527 791A 1.724013 792A 1.732242 793A 1.744890 794A 1.747568 795A 1.748330 796A 1.750811 797A 1.765922 798A 1.771977 799A 1.774921 800A 1.791976 801A 1.795340 802A 1.806186 803A 1.816283 804A 1.820821 805A 1.822667 806A 1.828009 807A 1.836390 808A 1.842662 809A 1.843912 810A 1.858987 811A 1.863093 812A 1.880997 813A 1.891019 814A 1.893803 815A 1.906796 816A 1.910824 817A 1.919421 818A 1.952411 819A 1.955692 820A 1.964825 821A 1.970661 822A 1.971589 823A 1.988457 824A 1.997500 825A 2.010722 826A 2.015834 827A 2.022121 828A 2.030539 829A 2.051079 830A 2.068025 831A 2.072759 832A 2.081484 833A 2.092455 834A 2.097779 835A 2.108383 836A 2.121043 837A 2.127484 838A 2.132081 839A 2.135104 840A 2.141606 841A 2.148674 842A 2.153144 843A 2.162306 844A 2.169456 845A 2.172207 846A 2.181174 847A 2.185685 848A 2.194171 849A 2.196202 850A 2.197334 851A 2.202056 852A 2.207980 853A 2.211582 854A 2.215339 855A 2.218548 856A 2.224109 857A 2.224842 858A 2.230398 859A 2.233145 860A 2.238019 861A 2.244061 862A 2.245081 863A 2.247758 864A 2.251288 865A 2.253813 866A 2.263163 867A 2.266648 868A 2.271813 869A 2.272669 870A 2.275693 871A 2.278590 872A 2.283752 873A 2.284991 874A 2.290125 875A 2.291726 876A 2.296545 877A 2.299631 878A 2.303822 879A 2.309241 880A 2.312660 881A 2.313785 882A 2.317195 883A 2.322331 884A 2.327207 885A 2.328425 886A 2.330367 887A 2.335383 888A 2.337867 889A 2.339074 890A 2.342288 891A 2.343769 892A 2.347237 893A 2.351512 894A 2.352496 895A 2.356074 896A 2.359473 897A 2.362095 898A 2.363586 899A 2.365015 900A 2.369323 901A 2.371656 902A 2.374886 903A 2.376601 904A 2.379591 905A 2.381508 906A 2.382895 907A 2.385038 908A 2.386577 909A 2.391605 910A 2.392899 911A 2.395474 912A 2.398715 913A 2.402878 914A 2.403673 915A 2.406677 916A 2.408428 917A 2.410948 918A 2.413127 919A 2.419094 920A 2.420081 921A 2.422966 922A 2.424671 923A 2.429149 924A 2.431039 925A 2.433441 926A 2.437109 927A 2.437957 928A 2.440201 929A 2.446377 930A 2.449536 931A 2.449844 932A 2.454348 933A 2.456234 934A 2.457051 935A 2.461361 936A 2.465293 937A 2.467478 938A 2.471371 939A 2.471865 940A 2.475210 941A 2.476445 942A 2.479757 943A 2.480492 944A 2.483503 945A 2.486716 946A 2.488688 947A 2.492973 948A 2.494408 949A 2.498113 950A 2.500825 951A 2.502298 952A 2.503117 953A 2.508252 954A 2.509627 955A 2.514610 956A 2.515458 957A 2.517171 958A 2.520096 959A 2.523518 960A 2.524001 961A 2.524930 962A 2.529004 963A 2.529957 964A 2.530715 965A 2.531861 966A 2.536069 967A 2.540333 968A 2.541760 969A 2.542445 970A 2.543936 971A 2.545523 972A 2.548879 973A 2.550430 974A 2.554194 975A 2.558759 976A 2.560734 977A 2.561504 978A 2.566620 979A 2.568943 980A 2.572201 981A 2.574473 982A 2.577067 983A 2.578816 984A 2.581341 985A 2.584957 986A 2.585490 987A 2.588698 988A 2.594049 989A 2.594265 990A 2.601169 991A 2.602363 992A 2.603498 993A 2.605112 994A 2.607551 995A 2.607609 996A 2.612063 997A 2.615443 998A 2.617143 999A 2.620065 1000A 2.624098 1001A 2.627463 1002A 2.630322 1003A 2.632669 1004A 2.634108 1005A 2.637153 1006A 2.642816 1007A 2.647654 1008A 2.648762 1009A 2.651115 1010A 2.657538 1011A 2.660198 1012A 2.661022 1013A 2.664219 1014A 2.670950 1015A 2.673872 1016A 2.680770 1017A 2.683528 1018A 2.683902 1019A 2.689864 1020A 2.692923 1021A 2.693836 1022A 2.697711 1023A 2.698987 1024A 2.701899 1025A 2.703935 1026A 2.705794 1027A 2.710654 1028A 2.714820 1029A 2.718171 1030A 2.721238 1031A 2.722751 1032A 2.730811 1033A 2.734014 1034A 2.737545 1035A 2.738789 1036A 2.741668 1037A 2.744380 1038A 2.747484 1039A 2.751389 1040A 2.756764 1041A 2.758227 1042A 2.760377 1043A 2.764841 1044A 2.766845 1045A 2.770418 1046A 2.775179 1047A 2.782154 1048A 2.786328 1049A 2.791836 1050A 2.796023 1051A 2.800867 1052A 2.803694 1053A 2.806334 1054A 2.811253 1055A 2.812096 1056A 2.816784 1057A 2.818575 1058A 2.826181 1059A 2.830340 1060A 2.831353 1061A 2.836444 1062A 2.840478 1063A 2.848270 1064A 2.848987 1065A 2.854891 1066A 2.858756 1067A 2.861757 1068A 2.865792 1069A 2.869725 1070A 2.870938 1071A 2.875280 1072A 2.877778 1073A 2.881285 1074A 2.882679 1075A 2.886502 1076A 2.896549 1077A 2.900555 1078A 2.905191 1079A 2.910022 1080A 2.915253 1081A 2.921526 1082A 2.923709 1083A 2.928298 1084A 2.932290 1085A 2.934912 1086A 2.944431 1087A 2.946825 1088A 2.950822 1089A 2.955064 1090A 2.962268 1091A 2.966894 1092A 2.968033 1093A 2.970777 1094A 2.978345 1095A 2.981283 1096A 2.991223 1097A 2.994279 1098A 2.998594 1099A 3.002934 1100A 3.005622 1101A 3.008008 1102A 3.012623 1103A 3.015110 1104A 3.017659 1105A 3.020879 1106A 3.025425 1107A 3.029709 1108A 3.032829 1109A 3.036959 1110A 3.041593 1111A 3.045166 1112A 3.047343 1113A 3.051661 1114A 3.058558 1115A 3.065621 1116A 3.066684 1117A 3.071899 1118A 3.073817 1119A 3.077832 1120A 3.081065 1121A 3.084229 1122A 3.086403 1123A 3.090093 1124A 3.096150 1125A 3.099236 1126A 3.104193 1127A 3.107455 1128A 3.111778 1129A 3.114877 1130A 3.117580 1131A 3.122153 1132A 3.125962 1133A 3.132707 1134A 3.137497 1135A 3.141595 1136A 3.150958 1137A 3.155600 1138A 3.160906 1139A 3.167182 1140A 3.175580 1141A 3.181431 1142A 3.183657 1143A 3.189969 1144A 3.196497 1145A 3.201905 1146A 3.208482 1147A 3.209960 1148A 3.217800 1149A 3.224164 1150A 3.232705 1151A 3.234005 1152A 3.236867 1153A 3.242215 1154A 3.252833 1155A 3.264949 1156A 3.272076 1157A 3.274370 1158A 3.278256 1159A 3.287904 1160A 3.293904 1161A 3.299739 1162A 3.307105 1163A 3.314572 1164A 3.316916 1165A 3.321941 1166A 3.323468 1167A 3.327317 1168A 3.330825 1169A 3.337626 1170A 3.347182 1171A 3.356115 1172A 3.358268 1173A 3.363567 1174A 3.365664 1175A 3.374820 1176A 3.381894 1177A 3.387297 1178A 3.392613 1179A 3.401208 1180A 3.402185 1181A 3.408471 1182A 3.415264 1183A 3.424498 1184A 3.429835 1185A 3.433420 1186A 3.437126 1187A 3.440448 1188A 3.444880 1189A 3.446038 1190A 3.448610 1191A 3.457707 1192A 3.459846 1193A 3.464770 1194A 3.470375 1195A 3.480247 1196A 3.481639 1197A 3.488807 1198A 3.495938 1199A 3.500880 1200A 3.504926 1201A 3.512306 1202A 3.517782 1203A 3.520431 1204A 3.522485 1205A 3.530535 1206A 3.534915 1207A 3.546418 1208A 3.551346 1209A 3.559284 1210A 3.562496 1211A 3.567199 1212A 3.575043 1213A 3.578888 1214A 3.581694 1215A 3.594344 1216A 3.600180 1217A 3.619158 1218A 3.624922 1219A 3.630517 1220A 3.634543 1221A 3.644590 1222A 3.653512 1223A 3.654340 1224A 3.673620 1225A 3.680518 1226A 3.684709 1227A 3.690413 1228A 3.696144 1229A 3.700446 1230A 3.705282 1231A 3.718896 1232A 3.719550 1233A 3.728514 1234A 3.738894 1235A 3.743656 1236A 3.750678 1237A 3.755232 1238A 3.757507 1239A 3.763584 1240A 3.773139 1241A 3.779798 1242A 3.782783 1243A 3.796341 1244A 3.798627 1245A 3.807972 1246A 3.812213 1247A 3.816616 1248A 3.824797 1249A 3.830850 1250A 3.839339 1251A 3.849886 1252A 3.856074 1253A 3.864524 1254A 3.867464 1255A 3.874962 1256A 3.887145 1257A 3.888929 1258A 3.900354 1259A 3.910739 1260A 3.918346 1261A 3.946582 1262A 3.958359 1263A 3.966438 1264A 3.990713 1265A 4.002880 1266A 4.008124 1267A 4.011353 1268A 4.023988 1269A 4.032026 1270A 4.045412 1271A 4.048456 1272A 4.059318 1273A 4.067033 1274A 4.078331 1275A 4.086806 1276A 4.095547 1277A 4.103717 1278A 4.105488 1279A 4.130505 1280A 4.135929 1281A 4.147994 1282A 4.161074 1283A 4.163446 1284A 4.177630 1285A 4.185862 1286A 4.187533 1287A 4.228468 1288A 4.236734 1289A 4.246878 1290A 4.265086 1291A 4.278139 1292A 4.283059 1293A 4.293085 1294A 4.309320 1295A 4.322149 1296A 4.330906 1297A 4.339205 1298A 4.350254 1299A 4.358411 1300A 4.375222 1301A 4.378911 1302A 4.387104 1303A 4.414840 1304A 4.421105 1305A 4.428916 1306A 4.453921 1307A 4.461336 1308A 4.469357 1309A 4.473961 1310A 4.518794 1311A 4.544482 1312A 4.553380 1313A 4.567100 1314A 4.579838 1315A 4.594480 1316A 4.603635 1317A 4.616991 1318A 4.627969 1319A 4.633412 1320A 4.657396 1321A 4.676717 1322A 4.684193 1323A 4.703120 1324A 4.711831 1325A 4.723371 1326A 4.725125 1327A 4.740808 1328A 4.756683 1329A 4.762204 1330A 4.765269 1331A 4.777758 1332A 4.793739 1333A 4.802291 1334A 4.835687 1335A 4.844795 1336A 4.851855 1337A 4.865832 1338A 4.881870 1339A 4.901954 1340A 4.907643 1341A 4.912557 1342A 4.931533 1343A 4.936836 1344A 4.967610 1345A 4.975777 1346A 4.984119 1347A 4.989988 1348A 5.015336 1349A 5.018075 1350A 5.030328 1351A 5.051836 1352A 5.073839 1353A 5.098312 1354A 5.103899 1355A 5.105082 1356A 5.108959 1357A 5.113367 1358A 5.122319 1359A 5.124302 1360A 5.128649 1361A 5.132724 1362A 5.138674 1363A 5.140555 1364A 5.144461 1365A 5.147412 1366A 5.152190 1367A 5.158707 1368A 5.164789 1369A 5.177596 1370A 5.186620 1371A 5.190524 1372A 5.193140 1373A 5.198470 1374A 5.213681 1375A 5.223533 1376A 5.255330 1377A 5.259398 1378A 5.272476 1379A 5.281151 1380A 5.283314 1381A 5.306554 1382A 5.308368 1383A 5.337147 1384A 5.350508 1385A 5.374142 1386A 5.394232 1387A 5.406376 1388A 5.417872 1389A 5.437537 1390A 5.471440 1391A 5.472490 1392A 5.479706 1393A 5.483401 1394A 5.517648 1395A 5.568964 1396A 5.583940 1397A 5.597786 1398A 5.601818 1399A 5.635110 1400A 5.688730 1401A 5.702936 1402A 5.742569 1403A 5.824200 1404A 5.889672 1405A 6.006645 1406A 6.042693 1407A 6.062133 1408A 6.116291 1409A 6.134341 1410A 6.172331 1411A 6.193687 1412A 6.213591 1413A 6.378348 1414A 6.529420 1415A 6.540882 1416A 6.656954 1417A 6.770759 1418A 6.844464 1419A 6.956420 1420A 7.124770 1421A 7.126389 1422A 7.292395 1423A 7.613375 1424A 7.791177 1425A 7.872823 1426A 8.072607 1427A 8.141745 1428A 8.457933 1429A 8.738886 1430A 8.951362 1431A 9.084308 1432A 15.685940 1433A 15.785830 1434A 16.535385 1435A 16.911108 1436A 17.887382 1437A 18.076083 1438A 18.078071 1439A 18.153878 1440A 18.509107 1441A 18.515906 1442A 18.529909 1443A 18.532662 1444A 18.582475 1445A 18.632829 1446A 18.764363 1447A 18.768874 1448A 18.785959 1449A 18.797512 1450A 18.812159 1451A 18.821442 1452A 18.824755 1453A 18.845542 1454A 18.848671 1455A 18.863102 1456A 18.897198 1457A 18.932461 1458A 19.151425 1459A 19.157249 1460A 19.203752 1461A 19.263730 1462A 19.334696 1463A 19.407758 1464A 19.663161 1465A 19.680345 1466A 19.723839 1467A 19.961654 1468A 20.011218 1469A 20.212158 1470A 20.711628 1471A 21.485652 1472A 21.737740 1473A 21.805427 1474A 24.004072 1475A 25.418694 1476A 25.508295 1477A 25.572896 1478A 69.536603 1479A 70.240878 1480A 71.207118 1481A 386.118240 Final Occupation by Irrep: A DOCC [ 7 ] SOCC [ 0 ] @DF-ROHF Final Energy: -108.95420070312821 => Energetics <= Nuclear Repulsion Energy = 22.8783189097492397 One-Electron Energy = -192.6852020002131383 Two-Electron Energy = 60.8526823873356690 Total Energy = -108.9542007031282083 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Multipole Moments: ------------------------------------------------------------------------------------ Multipole Electronic (a.u.) Nuclear (a.u.) Total (a.u.) ------------------------------------------------------------------------------------ L = 1. Multiply by 2.5417464519 to convert [e a0] to [Debye] Dipole X : -15.2827760 15.2826679 -0.0001081 Dipole Y : 49.3833446 -49.3832737 0.0000708 Dipole Z : -35.4750483 35.4746461 -0.0004022 Magnitude : 0.0004225 ------------------------------------------------------------------------------------ *** tstop() called on herschbach9 at Sat Oct 8 16:48:43 2022 Module time: user time = 3466.41 seconds = 57.77 minutes system time = 322.39 seconds = 5.37 minutes total time = 652 seconds = 10.87 minutes Total time: user time = 76763.80 seconds = 1279.40 minutes system time = 5216.48 seconds = 86.94 minutes total time = 12747 seconds = 212.45 minutes Coupled induction not available for ROHF. Proceeding with uncoupled induction only. Constructing Basis Sets for SAPT... => Loading Basis Set <= Name: (ANONYMOUS0FC656DE AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 112 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-ri.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 30 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-ri.gbs atoms 81-83, 93-94 entry N line 158 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-ri.gbs atoms 84 entry FE line 2102 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/def2-qzvpp-ri.gbs => Loading Basis Set <= Name: (ANONYMOUS0FC656DE AUX) Role: JKFIT Keyword: DF_BASIS_ELST atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 154 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 70 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 81-83, 93-94 entry N line 212 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 84 entry FE line 1978 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/def2-universal-jkfit.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // SAPT0 // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Sizes <== => Resources <= Memory [MiB]: 17166 => Orbital Ranges <= ------------------ Range M_A M_B ------------------ natom 92 2 nso 1484 1484 ------------------ Alpha orbitals ------------------ nmo 1481 1481 nocc 160 7 nvir 1321 1474 nfocc 0 0 naocc 160 7 navir 1321 1474 nfvir 0 0 ------------------ Beta orbitals ------------------ nmo 1481 1481 nocc 160 7 nvir 1321 1474 nfocc 0 0 naocc 160 7 navir 1321 1474 nfvir 0 0 ------------------ => Primary Basis Set <= Basis Set: ANONYMOUS0FC656DE Blend: AUG-CC-PVDZ Number of shells: 652 Number of basis functions: 1484 Number of Cartesian functions: 1578 Spherical Harmonics?: true Max angular momentum: 3 SCF TERMS: ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 9 Integrals threads: 9 Memory [MiB]: 16747 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUS0FC656DE AUX) Blend: AUG-CC-PVDZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 1846 Number of basis functions: 5508 Number of Cartesian functions: 6404 Spherical Harmonics?: true Max angular momentum: 6 Elst10,r = -0.089563629769 H Exch10 = 0.148383092695 H Exch10(S^2) = 0.143733660381 H Exch10(S^2) DM = 0.143733659862 H Ind20,u (A<-B) = -0.034998200864 H Ind20,u (B<-A) = -0.262829318900 H Ind20,u = -0.297827519764 H Exch-Ind20,u (A<-B) = 0.032316138416 H Exch-Ind20,u (B<-A) = 0.233039554952 H Exch-Ind20,u = 0.265355693369 H PT2 TERMS: DFHelper Memory: AOs need 74.874 GiB; user supplied 16.567 GiB. Turning off in-core AOs. Traceback (most recent call last): File "/home/xiejt/Packages/psi4-1.6/bin/psi4", line 338, in exec(content) File "", line 163, in File "/home/xiejt/Packages/psi4-1.6/lib//python3.10/site-packages/psi4/driver/driver.py", line 501, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/home/xiejt/Packages/psi4-1.6/lib//python3.10/site-packages/psi4/driver/procrouting/proc.py", line 4494, in run_sapt e_sapt = core.sapt(dimer_wfn, monomerA_wfn, monomerB_wfn) RuntimeError: Fatal Error: DFHelper:get_tensor: read error Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1657298395608/work/psi4/src/psi4/lib3index/dfhelper.cc on line: 1042 The most recent 5 function calls were: psi::DFHelper::get_tensor_(std::__cxx11::basic_string, std::allocator >, double*, unsigned long, unsigned long, unsigned long, unsigned long) psi::DFHelper::get_tensor_(std::__cxx11::basic_string, std::allocator >, double*, std::pair, std::pair, std::pair) psi::DFHelper::fill_tensor(std::__cxx11::basic_string, std::allocator >, std::shared_ptr, std::vector >) Printing out the relevant lines from the Psithon --> Python processed input file: core.set_global_option("GUESS", "sad") core.set_global_option("DIIS_MAX_VECS", 50) core.set_global_option("DIIS_START", 10) core.set_global_option("E_CONVERGENCE", 1e-6) core.set_global_option("D_CONVERGENCE", 1e-6) --> energy('sapt0') !----------------------------------------------------------------------------------! ! ! ! Fatal Error: DFHelper:get_tensor: read error ! ! Error occurred in file: /scratch/psilocaluser/conda- ! ! builds/psi4-multiout_1657298395608/work/psi4/src/psi4/lib3index/dfhelper.cc ! ! on line: 1042 ! ! The most recent 5 function calls were: ! ! psi::DFHelper::get_tensor_(std::__cxx11::basic_string, std::allocator >, double*, unsigned long, ! ! unsigned long, unsigned long, unsigned long) ! ! psi::DFHelper::get_tensor_(std::__cxx11::basic_string, std::allocator >, double*, std::pair, std::pair, ! ! std::pair) ! ! psi::DFHelper::fill_tensor(std::__cxx11::basic_string, std::allocator >, ! ! std::shared_ptr, std::vector >) ! ! ! !----------------------------------------------------------------------------------! Psi4 stopped on: Saturday, 08 October 2022 05:32PM Psi4 wall time for execution: 4:16:26.47 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.