***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 028_Freq_O.inp | 1> #Calculationg Frequencies for [MnIV(O)(N4Py)]2+ Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 2 4 | 12> Mn -0.00160255558791 0.00488950195619 -0.03956825404676 newGTO "def2-TZVPP" end | 13> O -0.00868254305485 0.00031030955044 1.6069030977453 newGTO "def2-TZVP" end | 14> N 1.9823719569035 -0.00652318184284 -0.34259897512297 newGTO "def2-TZVP" end | 15> N 0.15761515518932 1.98244616937362 -0.33880909618107 newGTO "def2-TZVP" end | 16> N -1.97244132969785 0.0964554528555 -0.32184973270814 newGTO "def2-TZVP" end | 17> N -0.0753100031696 -1.96655504212241 -0.32070413072327 newGTO "def2-TZVP" end | 18> N 0.01636169452637 0.02436474377186 -2.14788868610946 newGTO "def2-TZVP" end | 19> C 2.30035291167683 0.48513085259843 -1.55114196198688 | 20> C 3.61126058508324 0.52927175889536 -1.98887472110541 | 21> H 3.84873384967778 0.92976594207187 -2.97596162630907 | 22> C 4.60671933387041 0.04927158262935 -1.1390305172507 | 23> H 5.65220214646966 0.06748559831313 -1.45887334885266 | 24> C 4.25954726469207 -0.45169745008141 0.11048033525898 | 25> H 5.01303514871382 -0.83089862977492 0.80332159119233 | 26> C 2.92127643524515 -0.46585622217373 0.47961852448881 | 27> H 2.57990496388897 -0.84207576913706 1.44529345465381 | 28> C -2.3703984404436 0.23132083267185 -1.59768920481965 | 29> C -3.71920531671731 0.20985129674103 -1.92585162493553 | 30> H -4.02214023130944 0.30771597766409 -2.97042144969118 | 31> C -4.65933542135836 0.07329083175989 -0.91276580494054 | 32> H -5.72620047012046 0.05850914888158 -1.15295962732169 | 33> C -4.22723601203192 -0.04729365161572 0.40504755913011 | 34> H -4.93207497790624 -0.15655760812846 1.23170171460945 | 35> C -2.86727047722293 -0.04032650401317 0.66154391276994 | 36> H -2.45641509048485 -0.14690977250899 1.66667842246471 | 37> C 0.67247663740444 2.25975250958153 -1.54781936718169 | 38> C 0.83253799300909 3.56308580919526 -1.98124242279303 | 39> H 1.24908929907953 3.76731117260688 -2.96916395199395 | 40> C 0.44817583234778 4.59465768405148 -1.12593545304375 | 41> H 0.56207209339634 5.63541096527757 -1.44155018111269 | 42> C -0.07680176176119 4.28893398254072 0.12439289041479 | 43> H -0.38373763086629 5.07083207277671 0.82153856127447 | 44> C -0.21151606037261 2.95591402657076 0.488316007448 | 45> H -0.61386585608408 2.64674637910589 1.45426754920866 | 46> C 0.02247978176357 -2.37284317955802 -1.59720426791632 | 47> C -0.11497825673548 -3.71431327626517 -1.92710856281024 | 48> H -0.04540731862998 -4.02288451296897 -2.97230876988933 | 49> C -0.33020948546735 -4.64064654083643 -0.91501069491624 | 50> H -0.43867870183898 -5.70166977660394 -1.15627798694536 | 51> C -0.41168037726749 -4.20139182880216 0.40345940498451 | 52> H -0.58156402740533 -4.8952301990399 1.22907932386467 | 53> C -0.2875263633406 -2.84755242231914 0.66171978119003 | 54> H -0.35664863425271 -2.43072240819344 1.66772425104519 | 55> C 1.10441059844735 1.02373315335712 -2.29760734086849 | 56> H 1.34550316318285 1.24682829792339 -3.34652691567037 | 57> C -1.3031670147861 0.47936910163716 -2.61850981895188 | 58> H -1.26135477338252 1.5619424265187 -2.81606359050804 | 59> H -1.56131500990393 0.00567008501574 -3.57629126280834 | 60> C 0.35977995021135 -1.32941232146107 -2.61716970280237 | 61> H 1.44246904207722 -1.37876719974227 -2.81301949774307 | 62> H -0.1325553629934 -1.5485015599114 -3.57556143461392 | 63> * | 64> | 65> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn -0.001603 0.004890 -0.039568 O -0.008683 0.000310 1.606903 N 1.982372 -0.006523 -0.342599 N 0.157615 1.982446 -0.338809 N -1.972441 0.096455 -0.321850 N -0.075310 -1.966555 -0.320704 N 0.016362 0.024365 -2.147889 C 2.300353 0.485131 -1.551142 C 3.611261 0.529272 -1.988875 H 3.848734 0.929766 -2.975962 C 4.606719 0.049272 -1.139031 H 5.652202 0.067486 -1.458873 C 4.259547 -0.451697 0.110480 H 5.013035 -0.830899 0.803322 C 2.921276 -0.465856 0.479619 H 2.579905 -0.842076 1.445293 C -2.370398 0.231321 -1.597689 C -3.719205 0.209851 -1.925852 H -4.022140 0.307716 -2.970421 C -4.659335 0.073291 -0.912766 H -5.726200 0.058509 -1.152960 C -4.227236 -0.047294 0.405048 H -4.932075 -0.156558 1.231702 C -2.867270 -0.040327 0.661544 H -2.456415 -0.146910 1.666678 C 0.672477 2.259753 -1.547819 C 0.832538 3.563086 -1.981242 H 1.249089 3.767311 -2.969164 C 0.448176 4.594658 -1.125935 H 0.562072 5.635411 -1.441550 C -0.076802 4.288934 0.124393 H -0.383738 5.070832 0.821539 C -0.211516 2.955914 0.488316 H -0.613866 2.646746 1.454268 C 0.022480 -2.372843 -1.597204 C -0.114978 -3.714313 -1.927109 H -0.045407 -4.022885 -2.972309 C -0.330209 -4.640647 -0.915011 H -0.438679 -5.701670 -1.156278 C -0.411680 -4.201392 0.403459 H -0.581564 -4.895230 1.229079 C -0.287526 -2.847552 0.661720 H -0.356649 -2.430722 1.667724 C 1.104411 1.023733 -2.297607 H 1.345503 1.246828 -3.346527 C -1.303167 0.479369 -2.618510 H -1.261355 1.561942 -2.816064 H -1.561315 0.005670 -3.576291 C 0.359780 -1.329412 -2.617170 H 1.442469 -1.378767 -2.813019 H -0.132555 -1.548502 -3.575561 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 -0.003028 0.009240 -0.074773 1 O 8.0000 0 15.999 -0.016408 0.000586 3.036607 2 N 7.0000 0 14.007 3.746140 -0.012327 -0.647418 3 N 7.0000 0 14.007 0.297849 3.746280 -0.640256 4 N 7.0000 0 14.007 -3.727374 0.182274 -0.608208 5 N 7.0000 0 14.007 -0.142315 -3.716250 -0.606043 6 N 7.0000 0 14.007 0.030919 0.046043 -4.058921 7 C 6.0000 0 12.011 4.347037 0.916764 -2.931234 8 C 6.0000 0 12.011 6.824294 1.000179 -3.758429 9 H 1.0000 0 1.008 7.273053 1.757003 -5.623752 10 C 6.0000 0 12.011 8.705438 0.093110 -2.152456 11 H 1.0000 0 1.008 10.681114 0.127529 -2.756871 12 C 6.0000 0 12.011 8.049378 -0.853584 0.208778 13 H 1.0000 0 1.008 9.473264 -1.570171 1.518058 14 C 6.0000 0 12.011 5.520412 -0.880341 0.906348 15 H 1.0000 0 1.008 4.875314 -1.591293 2.731209 16 C 6.0000 0 12.011 -4.479404 0.437133 -3.019195 17 C 6.0000 0 12.011 -7.028279 0.396561 -3.639332 18 H 1.0000 0 1.008 -7.600744 0.581499 -5.613283 19 C 6.0000 0 12.011 -8.804868 0.138500 -1.724877 20 H 1.0000 0 1.008 -10.820951 0.110566 -2.178778 21 C 6.0000 0 12.011 -7.988318 -0.089372 0.765429 22 H 1.0000 0 1.008 -9.320271 -0.295851 2.327579 23 C 6.0000 0 12.011 -5.418356 -0.076206 1.250137 24 H 1.0000 0 1.008 -4.641952 -0.277619 3.149566 25 C 6.0000 0 12.011 1.270797 4.270313 -2.924955 26 C 6.0000 0 12.011 1.573269 6.733256 -3.744006 27 H 1.0000 0 1.008 2.360437 7.119186 -5.610907 28 C 6.0000 0 12.011 0.846930 8.682645 -2.127710 29 H 1.0000 0 1.008 1.062162 10.649383 -2.724135 30 C 6.0000 0 12.011 -0.145134 8.104911 0.235068 31 H 1.0000 0 1.008 -0.725159 9.582484 1.552483 32 C 6.0000 0 12.011 -0.399707 5.585868 0.922784 33 H 1.0000 0 1.008 -1.160038 5.001626 2.748167 34 C 6.0000 0 12.011 0.042481 -4.484024 -3.018279 35 C 6.0000 0 12.011 -0.217277 -7.019035 -3.641707 36 H 1.0000 0 1.008 -0.085807 -7.602150 -5.616850 37 C 6.0000 0 12.011 -0.624005 -8.769551 -1.729120 38 H 1.0000 0 1.008 -0.828983 -10.774594 -2.185049 39 C 6.0000 0 12.011 -0.777963 -7.939480 0.762428 40 H 1.0000 0 1.008 -1.098997 -9.250644 2.322623 41 C 6.0000 0 12.011 -0.543346 -5.381094 1.250469 42 H 1.0000 0 1.008 -0.673968 -4.593400 3.151542 43 C 6.0000 0 12.011 2.087034 1.934575 -4.341849 44 H 1.0000 0 1.008 2.542632 2.356164 -6.324019 45 C 6.0000 0 12.011 -2.462629 0.905876 -4.948266 46 H 1.0000 0 1.008 -2.383615 2.951643 -5.321589 47 H 1.0000 0 1.008 -2.950458 0.010715 -6.758211 48 C 6.0000 0 12.011 0.679886 -2.512225 -4.945734 49 H 1.0000 0 1.008 2.725871 -2.605492 -5.315836 50 H 1.0000 0 1.008 -0.250493 -2.926244 -6.756832 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.646492941830 0.00000000 0.00000000 N 1 2 0 2.007015877736 98.92947410 0.00000000 N 1 2 3 2.006396205607 98.75582820 274.21309439 N 1 2 3 1.993056103098 97.90357158 182.28152884 N 1 2 3 1.992752809397 97.94178145 91.82051774 N 1 2 3 2.108486908562 179.55809815 302.81903823 C 3 1 2 1.342911660639 111.58387747 203.11422873 C 8 3 1 1.382764374798 121.40310739 182.20086948 H 9 8 3 1.091388886044 120.28524163 179.80270737 C 9 8 3 1.394121035125 118.22721204 359.90311474 H 11 9 8 1.093464905123 119.91169885 179.76392049 C 11 9 8 1.390243067917 119.58019518 359.86574866 H 13 11 9 1.091588994069 121.55140167 180.31243218 C 3 1 2 1.329875963411 127.33818861 25.26082147 H 15 3 1 1.091147881693 116.44776962 357.28493388 C 5 1 2 1.343251611301 115.60082381 174.66535227 C 17 5 1 1.388319669396 120.71650757 175.36092354 H 18 17 5 1.092004201934 119.61943650 180.81331797 C 18 17 5 1.388825494050 119.12753300 1.27077825 H 20 18 17 1.093669329701 120.09655478 179.75329158 C 20 18 17 1.392078510607 119.27097801 359.59088332 H 22 20 18 1.091830423087 121.66984902 179.99883213 C 5 1 2 1.336597010677 123.58086118 350.96537564 H 24 5 1 1.091080897328 115.82894602 3.70800853 C 4 1 2 1.343014142730 111.60443888 157.08320881 C 26 4 1 1.382806158713 121.40951557 178.00675740 H 27 26 4 1.091426560749 120.28182158 180.25759527 C 27 26 4 1.394067722905 118.24393784 0.20874315 H 29 27 26 1.093504644360 119.89924032 180.05093138 C 29 27 26 1.390104104892 119.55276370 0.10561300 H 31 29 27 1.091598065982 121.53955765 179.70800963 C 4 1 2 1.329674193309 127.35720087 335.27189011 H 33 4 1 1.091115197116 116.46301401 2.38174819 C 6 1 2 1.343162496838 115.50793640 185.10137209 C 35 6 1 1.388262790864 120.72551954 184.78750604 H 36 35 6 1.092016390183 119.61622925 179.18753176 C 36 35 6 1.388798002975 119.12297739 358.76229438 H 38 36 35 1.093501615884 120.11745601 180.12923020 C 38 36 35 1.392101150272 119.26307956 0.42062406 H 40 38 36 1.091751065514 121.65559020 179.89165612 C 6 1 2 1.336543643184 123.66152071 9.02497310 H 42 6 1 1.091132504502 115.84573925 356.06177031 C 7 1 2 1.484925355357 96.50424930 14.26598850 H 44 7 1 1.099149372334 113.17492496 180.00908693 C 7 1 2 1.472979711691 108.34260579 255.63199763 H 46 7 1 1.101245095305 109.08475474 95.49417341 H 46 7 1 1.099261770429 110.83274662 211.87894693 C 7 1 2 1.473388310432 108.17850918 132.79290071 H 49 7 1 1.101366749014 109.08316518 264.64641642 H 49 7 1 1.099503918428 110.87584378 148.23617089 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.111420741494 0.00000000 0.00000000 N 1 2 0 3.792710355352 98.92947410 0.00000000 N 1 2 3 3.791539344736 98.75582820 274.21309439 N 1 2 3 3.766330204395 97.90357158 182.28152884 N 1 2 3 3.765757062363 97.94178145 91.82051774 N 1 2 3 3.984462814141 179.55809815 302.81903823 C 3 1 2 2.537735260656 111.58387747 203.11422873 C 8 3 1 2.613045976111 121.40310739 182.20086948 H 9 8 3 2.062426100228 120.28524163 179.80270737 C 9 8 3 2.634506953925 118.22721204 359.90311474 H 11 9 8 2.066349207736 119.91169885 179.76392049 C 11 9 8 2.627178657946 119.58019518 359.86574866 H 13 11 9 2.062804249592 121.55140167 180.31243218 C 3 1 2 2.513101362931 127.33818861 25.26082147 H 15 3 1 2.061970668007 116.44776962 357.28493388 C 5 1 2 2.538377674308 115.60082381 174.66535227 C 17 5 1 2.623543961495 120.71650757 175.36092354 H 18 17 5 2.063588878746 119.61943650 180.81331797 C 18 17 5 2.624499831562 119.12753300 1.27077825 H 20 18 17 2.066735514204 120.09655478 179.75329158 C 20 18 17 2.630647141965 119.27097801 359.59088332 H 22 20 18 2.063260484318 121.66984902 179.99883213 C 5 1 2 2.525802301598 123.58086118 350.96537564 H 24 5 1 2.061844085903 115.82894602 3.70800853 C 4 1 2 2.537928923743 111.60443888 157.08320881 C 26 4 1 2.613124936268 121.40951557 178.00675740 H 27 26 4 2.062497295103 120.28182158 180.25759527 C 27 26 4 2.634406208429 118.24393784 0.20874315 H 29 27 26 2.066424304012 119.89924032 180.05093138 C 29 27 26 2.626916055886 119.55276370 0.10561300 H 31 29 27 2.062821393025 121.53955765 179.70800963 C 4 1 2 2.512720072696 127.35720087 335.27189011 H 33 4 1 2.061908903109 116.46301401 2.38174819 C 6 1 2 2.538209272378 115.50793640 185.10137209 C 35 6 1 2.623436476646 120.72551954 184.78750604 H 36 35 6 2.063611911199 119.61622925 179.18753176 C 36 35 6 2.624447880960 119.12297739 358.76229438 H 38 36 35 2.066418581022 120.11745601 180.12923020 C 38 36 35 2.630689924730 119.26307956 0.42062406 H 40 38 36 2.063110520237 121.65559020 179.89165612 C 6 1 2 2.525701451652 123.66152071 9.02497310 H 42 6 1 2.061941609328 115.84573925 356.06177031 C 7 1 2 2.806102250941 96.50424930 14.26598850 H 44 7 1 2.077091293983 113.17492496 180.00908693 C 7 1 2 2.783528255919 108.34260579 255.63199763 H 46 7 1 2.081051636450 109.08475474 95.49417341 H 46 7 1 2.077303695601 110.83274662 211.87894693 C 7 1 2 2.784300395637 108.17850918 132.79290071 H 49 7 1 2.081281528644 109.08316518 264.64641642 H 49 7 1 2.077761289002 110.87584378 148.23617089 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type Mn : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9H basis set group => 5 Atom 10C basis set group => 4 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13H basis set group => 5 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18H basis set group => 5 Atom 19C basis set group => 4 Atom 20H basis set group => 5 Atom 21C basis set group => 4 Atom 22H basis set group => 5 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27H basis set group => 5 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38H basis set group => 5 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41C basis set group => 4 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9H basis set group => 5 Atom 10C basis set group => 4 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13H basis set group => 5 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18H basis set group => 5 Atom 19C basis set group => 4 Atom 20H basis set group => 5 Atom 21C basis set group => 4 Atom 22H basis set group => 5 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27H basis set group => 5 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38H basis set group => 5 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41C basis set group => 4 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 519 # of primitive gaussian functions ... 1023 # of contracted shells ... 264 # of contracted basis functions ... 614 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 899 # of primitive gaussian functions ... 2473 # of contracted shells ... 563 # of contracted aux-basis functions ... 1741 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.84 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.005 sec) 28280 of 34980 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.005 sec) Storage of shell pair data ... done ( 0.003 sec) Shell pair data done in ( 0.014 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.200 sec ( 0.020 min) One electron matrix time ... 0.371 sec ( 0.006 min) = 30.9% Schwartz matrix evaluation time ... 0.497 sec ( 0.008 min) = 41.4% Two index repulsion integral time ... 0.093 sec ( 0.002 min) = 7.7% Cholesky decomposition of V ... 0.193 sec ( 0.003 min) = 16.1% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1741 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 028_Freq_O Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 4 Number of Electrons NEL .... 225 Basis Dimension Dim .... 614 Nuclear Repulsion ENuc .... 3685.2797581024 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.325e-04 Time for diagonalization ... 0.080 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.067 sec Total time needed ... 0.149 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 67900 ( 0.0 sec) # of grid points (after weights+screening) ... 59094 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 59094 Total number of batches ... 947 Average number of points per batch ... 62 Average number of grid points per atom ... 1159 Average number of shells per batch ... 176.44 (66.83%) Average number of basis functions per batch ... 424.02 (69.06%) Average number of large shells per batch ... 126.61 (71.76%) Average number of large basis fcns per batch ... 304.31 (71.77%) Maximum spatial batch extension ... 9.45, 6.53, 18.10 au Average spatial batch extension ... 0.13, 0.13, 0.14 au Time for grid setup = 0.299 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 227.003136557 EX = -189.260839091 EC = -8.072881639 EX+EC = -197.333720730 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.0 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24536 ( 0.0 sec) # of grid points (after weights+screening) ... 21756 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 21756 Total number of batches ... 363 Average number of points per batch ... 59 Average number of grid points per atom ... 427 Average number of shells per batch ... 181.75 (68.84%) Average number of basis functions per batch ... 440.50 (71.74%) Average number of large shells per batch ... 132.62 (72.97%) Average number of large basis fcns per batch ... 318.88 (72.39%) Maximum spatial batch extension ... 4.53, 4.97, 14.65 au Average spatial batch extension ... 0.13, 0.14, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30908 ( 0.0 sec) # of grid points (after weights+screening) ... 27295 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 27295 Total number of batches ... 448 Average number of points per batch ... 60 Average number of grid points per atom ... 535 Average number of shells per batch ... 179.48 (67.99%) Average number of basis functions per batch ... 432.79 (70.49%) Average number of large shells per batch ... 131.03 (73.01%) Average number of large basis fcns per batch ... 315.79 (72.97%) Maximum spatial batch extension ... 5.64, 5.80, 17.19 au Average spatial batch extension ... 0.12, 0.13, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 59158 ( 0.0 sec) # of grid points (after weights+screening) ... 51660 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 51660 Total number of batches ... 834 Average number of points per batch ... 61 Average number of grid points per atom ... 1013 Average number of shells per batch ... 178.28 (67.53%) Average number of basis functions per batch ... 429.61 (69.97%) Average number of large shells per batch ... 128.44 (72.05%) Average number of large basis fcns per batch ... 308.93 (71.91%) Maximum spatial batch extension ... 8.79, 6.12, 17.49 au Average spatial batch extension ... 0.13, 0.13, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.077 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Mn used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1762 GEPOL Volume ... 3095.2285 GEPOL Surface-area ... 1363.0185 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.4s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2383.6553763116 0.000000000000 0.15472577 0.00053755 0.4901814 0.171513741 1 -2384.5692512108 -0.913874899236 0.14278112 0.00068269 0.3604268 0.125877496 2 -2385.3115894961 -0.742338285297 0.04959492 0.00050202 0.0912830 0.040407162 3 -2385.3249825980 -0.013393101861 0.16440121 0.00064418 0.0996452 0.050940090 4 -2385.4097268570 -0.084744258998 0.03288211 0.00021087 0.0753291 0.019087175 5 -2385.4503673675 -0.040640510478 0.01745553 0.00007674 0.0669094 0.013620167 6 -2385.4594543230 -0.009086955546 0.11815051 0.00072523 0.0689658 0.013516393 7 -2385.5733005998 -0.113846276741 0.03342234 0.00030202 0.0761907 0.013461947 8 -2385.5844759195 -0.011175319760 0.03557008 0.00039422 0.0407489 0.011455457 9 -2385.5856688337 -0.001192914157 0.03625663 0.00019935 0.0722976 0.024475014 10 -2385.6205022780 -0.034833444363 0.02106560 0.00016842 0.0276619 0.005641095 11 -2385.6292264814 -0.008724203396 0.02268416 0.00021207 0.0215390 0.005086131 12 -2385.6341050087 -0.004878527288 0.02476533 0.00023259 0.0108866 0.006169612 13 -2385.6398586254 -0.005753616650 0.01187485 0.00007169 0.0065735 0.003088669 14 -2385.6404276971 -0.000569071696 0.00230770 0.00003104 0.0043746 0.001591339 15 -2385.6407119400 -0.000284242942 0.00243030 0.00001384 0.0024523 0.000883558 16 -2385.6407684846 -0.000056544592 0.00090465 0.00001077 0.0010916 0.000456515 17 -2385.6407857533 -0.000017268670 0.00072777 0.00000686 0.0012438 0.000389902 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 18 -2385.64079587 -0.0000101200 0.000277 0.000277 0.000542 0.000005 *** Restarting incremental Fock matrix formation *** 19 -2385.64081952 -0.0000236516 0.000193 0.001164 0.000693 0.000006 20 -2385.64081035 0.0000091752 0.000946 0.000849 0.000802 0.000003 21 -2385.64081931 -0.0000089634 0.000665 0.001584 0.001387 0.000009 22 -2385.64079593 0.0000233860 0.001092 0.000900 0.001137 0.000007 23 -2385.64082251 -0.0000265849 0.000051 0.000409 0.000097 0.000001 24 -2385.64082240 0.0000001099 0.000068 0.000187 0.000052 0.000001 25 -2385.64082270 -0.0000002990 0.000024 0.000234 0.000056 0.000001 26 -2385.64082272 -0.0000000222 0.000027 0.000124 0.000030 0.000000 27 -2385.64082280 -0.0000000765 0.000007 0.000086 0.000020 0.000000 28 -2385.64082276 0.0000000348 0.000008 0.000026 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 29 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 261086 ( 0.0 sec) # of grid points (after weights+screening) ... 221381 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.8 sec Reduced shell lists constructed in 1.1 sec Total number of grid points ... 221381 Total number of batches ... 3483 Average number of points per batch ... 63 Average number of grid points per atom ... 4341 Average number of shells per batch ... 169.88 (64.35%) Average number of basis functions per batch ... 405.51 (66.04%) Average number of large shells per batch ... 119.52 (70.35%) Average number of large basis fcns per batch ... 284.91 (70.26%) Maximum spatial batch extension ... 9.70, 9.26, 10.83 au Average spatial batch extension ... 0.08, 0.07, 0.08 au Final grid set up in 1.6 sec Final integration ... done ( 1.5 sec) Change in XC energy ... -0.000252284 Integrated number of electrons ... 225.000921397 Previous integrated no of electrons ... 225.005925382 Old exchange energy = -25.307180577 Eh New exchange energy = -25.306921586 Eh Exchange energy change after final integration = 0.000258992 Eh Total energy after final integration = -2385.640816092 Eh Final COS-X integration done in = 13.557 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2385.64081609 Eh -64916.58690 eV Components: Nuclear Repulsion : 3685.27975810 Eh 100281.56043 eV Electronic Energy : -6070.92057419 Eh -165198.14734 eV One Electron Energy: -10547.23866384 Eh -287004.95509 eV Two Electron Energy: 4476.31808964 Eh 121806.80776 eV CPCM Dielectric : -0.22867547 Eh -6.22258 eV Virial components: Potential Energy : -4760.82272674 Eh -129548.57252 eV Kinetic Energy : 2375.18191065 Eh 64631.98562 eV Virial Ratio : 2.00440341 DFT components: N(Alpha) : 114.000461859794 electrons N(Beta) : 111.000459536855 electrons N(Total) : 225.000921396649 electrons E(X) : -189.949622774027 Eh E(C) : -9.389169117397 Eh E(XC) : -199.338791891424 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02853682 Charge-correction : 0.00484398 Eh 0.13181 eV Free-energy (cav+disp) : 0.00621932 Eh 0.16924 eV Corrected G(solv) : -2385.62975279 Eh -64916.28585 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4548e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9984e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5392e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.5658e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3190e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (028_Freq_O.gbw) **** **** DENSITY FILE WAS UPDATED (028_Freq_O.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (028_Freq_O.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 3.792587 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.042587 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -234.882363 -6391.4740 1 1.0000 -27.242372 -741.3026 2 1.0000 -23.362800 -635.7341 3 1.0000 -23.362756 -635.7329 4 1.0000 -23.354498 -635.5082 5 1.0000 -18.931705 -515.1579 6 1.0000 -14.253925 -387.8690 7 1.0000 -14.242175 -387.5493 8 1.0000 -14.242058 -387.5461 9 1.0000 -14.238909 -387.4604 10 1.0000 -14.238817 -387.4579 11 1.0000 -10.145443 -276.0716 12 1.0000 -10.144446 -276.0444 13 1.0000 -10.144326 -276.0411 14 1.0000 -10.138575 -275.8847 15 1.0000 -10.138483 -275.8822 16 1.0000 -10.125256 -275.5222 17 1.0000 -10.125097 -275.5179 18 1.0000 -10.119154 -275.3562 19 1.0000 -10.119011 -275.3523 20 1.0000 -10.118716 -275.3443 21 1.0000 -10.118346 -275.3342 22 1.0000 -10.098909 -274.8053 23 1.0000 -10.098813 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0.0000 3.118742 84.8653 505 0.0000 3.162644 86.0599 506 0.0000 3.198398 87.0328 507 0.0000 3.224939 87.7551 508 0.0000 3.242130 88.2229 509 0.0000 3.296991 89.7157 510 0.0000 3.302714 89.8714 511 0.0000 3.306806 89.9828 512 0.0000 3.313873 90.1751 513 0.0000 3.402049 92.5745 514 0.0000 3.532053 96.1120 515 0.0000 3.553797 96.7037 516 0.0000 3.613261 98.3218 517 0.0000 3.780706 102.8782 518 0.0000 3.808114 103.6240 519 0.0000 3.809715 103.6676 520 0.0000 3.939742 107.2058 521 0.0000 3.944570 107.3372 522 0.0000 4.006443 109.0209 523 0.0000 4.053494 110.3012 524 0.0000 4.085818 111.1808 525 0.0000 4.088960 111.2662 526 0.0000 4.090817 111.3168 527 0.0000 4.103807 111.6703 528 0.0000 4.119996 112.1108 529 0.0000 4.135394 112.5298 530 0.0000 4.135481 112.5322 531 0.0000 4.147696 112.8645 532 0.0000 4.177774 113.6830 533 0.0000 4.187347 113.9435 534 0.0000 4.190160 114.0200 535 0.0000 4.199200 114.2661 536 0.0000 4.206623 114.4680 537 0.0000 4.211334 114.5962 538 0.0000 4.241345 115.4129 539 0.0000 4.259279 115.9009 540 0.0000 4.264065 116.0311 541 0.0000 4.299084 116.9840 542 0.0000 4.407725 119.9403 543 0.0000 4.426474 120.4505 544 0.0000 4.443456 120.9126 545 0.0000 4.455501 121.2403 546 0.0000 4.573457 124.4501 547 0.0000 4.576523 124.5335 548 0.0000 4.585685 124.7828 549 0.0000 4.588659 124.8638 550 0.0000 4.597320 125.0994 551 0.0000 4.598571 125.1335 552 0.0000 4.610942 125.4701 553 0.0000 4.634359 126.1073 554 0.0000 4.635708 126.1440 555 0.0000 4.645450 126.4091 556 0.0000 4.682780 127.4249 557 0.0000 4.686350 127.5221 558 0.0000 4.708407 128.1223 559 0.0000 4.708909 128.1359 560 0.0000 4.748491 129.2130 561 0.0000 4.778238 130.0225 562 0.0000 4.818574 131.1201 563 0.0000 4.901684 133.3816 564 0.0000 4.907715 133.5457 565 0.0000 4.975268 135.3839 566 0.0000 4.975641 135.3941 567 0.0000 5.005111 136.1960 568 0.0000 5.030961 136.8994 569 0.0000 5.045522 137.2956 570 0.0000 5.075749 138.1181 571 0.0000 5.092868 138.5840 572 0.0000 5.120839 139.3451 573 0.0000 5.124962 139.4573 574 0.0000 5.132182 139.6538 575 0.0000 5.132240 139.6553 576 0.0000 5.156888 140.3261 577 0.0000 5.183762 141.0573 578 0.0000 5.192288 141.2893 579 0.0000 5.220473 142.0563 580 0.0000 5.229722 142.3080 581 0.0000 5.242551 142.6571 582 0.0000 5.282450 143.7428 583 0.0000 5.285196 143.8175 584 0.0000 5.316007 144.6559 585 0.0000 5.345099 145.4475 586 0.0000 5.770931 157.0350 587 0.0000 6.299956 171.4305 588 0.0000 6.476372 176.2310 589 0.0000 6.483999 176.4386 590 0.0000 6.500485 176.8872 591 0.0000 6.860985 186.6969 592 0.0000 7.032135 191.3541 593 0.0000 7.036948 191.4851 594 0.0000 7.043536 191.6644 595 0.0000 7.054604 191.9655 596 0.0000 7.178419 195.3347 597 0.0000 7.272238 197.8877 598 0.0000 7.288774 198.3376 599 0.0000 7.296813 198.5564 600 0.0000 7.661315 208.4750 601 0.0000 7.933684 215.8865 602 0.0000 8.096471 220.3162 603 0.0000 8.102892 220.4909 604 0.0000 8.152452 221.8395 605 0.0000 8.417982 229.0649 606 0.0000 8.426056 229.2846 607 0.0000 8.610714 234.3094 608 0.0000 31.869519 867.2137 609 0.0000 31.969061 869.9224 610 0.0000 32.015888 871.1966 611 0.0000 32.057317 872.3239 612 0.0000 32.199300 876.1875 613 0.0000 43.731481 1189.9941 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Mn: 0.047141 2.514813 1 O : -0.495525 0.595037 2 N : -0.185729 -0.047278 3 N : -0.178227 -0.047135 4 N : -0.191631 -0.050125 5 N : -0.192383 -0.050360 6 N : -0.933023 -0.031354 7 C : 0.172664 0.010228 8 C : -0.136575 -0.006545 9 H : 0.121527 -0.000229 10 C : -0.017871 0.015535 11 H : 0.141480 -0.000851 12 C : -0.028159 -0.008246 13 H : 0.139540 0.000455 14 C : 0.068303 0.016869 15 H : 0.151729 -0.000630 16 C : 0.153327 0.013750 17 C : -0.133855 -0.009941 18 H : 0.118042 -0.000262 19 C : -0.014123 0.019952 20 H : 0.137581 -0.001070 21 C : -0.044302 -0.009878 22 H : 0.135609 0.000663 23 C : 0.048280 0.017611 24 H : 0.156620 0.000368 25 C : 0.169974 0.010262 26 C : -0.136154 -0.006588 27 H : 0.121378 -0.000227 28 C : -0.017059 0.015631 29 H : 0.140925 -0.000858 30 C : -0.028863 -0.008323 31 H : 0.139533 0.000461 32 C : 0.066605 0.016923 33 H : 0.152707 -0.000610 34 C : 0.157059 0.013874 35 C : -0.136076 -0.009941 36 H : 0.118292 -0.000259 37 C : -0.012002 0.019926 38 H : 0.137386 -0.001066 39 C : -0.046053 -0.009853 40 H : 0.135377 0.000657 41 C : 0.049351 0.017587 42 H : 0.156471 0.000339 43 C : 0.361232 -0.001341 44 H : 0.116469 0.000090 45 C : 0.327760 0.001182 46 H : 0.179962 0.000174 47 H : 0.151992 -0.000385 48 C : 0.318163 0.001154 49 H : 0.181773 0.000175 50 H : 0.153359 -0.000364 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Mns : 6.682576 s : 6.682576 pz : 4.125496 p : 12.661209 px : 4.268062 py : 4.267651 dz2 : 0.948032 d : 5.581247 dxz : 1.380287 dyz : 1.384581 dx2y2 : 0.835245 dxy : 1.033102 f0 : 0.007197 f : 0.027539 f+1 : 0.005674 f-1 : 0.005667 f+2 : 0.001218 f-2 : 0.000213 f+3 : 0.003838 f-3 : 0.003733 g0 : 0.000083 g : 0.000287 g+1 : 0.000057 g-1 : 0.000057 g+2 : 0.000023 g-2 : 0.000003 g+3 : 0.000008 g-3 : 0.000008 g+4 : 0.000034 g-4 : 0.000016 1 O s : 3.873011 s : 3.873011 pz : 1.425109 p : 4.603019 px : 1.588724 py : 1.589186 dz2 : 0.006779 d : 0.018149 dxz : 0.005445 dyz : 0.005451 dx2y2 : 0.000278 dxy : 0.000197 f0 : 0.000526 f : 0.001346 f+1 : 0.000390 f-1 : 0.000390 f+2 : 0.000017 f-2 : 0.000019 f+3 : 0.000002 f-3 : 0.000002 2 N s : 3.434319 s : 3.434319 pz : 1.133407 p : 3.681244 px : 1.285550 py : 1.262287 dz2 : 0.016948 d : 0.065380 dxz : 0.014921 dyz : 0.012403 dx2y2 : 0.010072 dxy : 0.011035 f0 : 0.000898 f : 0.004787 f+1 : 0.000837 f-1 : 0.000749 f+2 : 0.000815 f-2 : 0.000682 f+3 : 0.000462 f-3 : 0.000344 3 N s : 3.433600 s : 3.433600 pz : 1.127887 p : 3.674450 px : 1.269234 py : 1.277330 dz2 : 0.017056 d : 0.065390 dxz : 0.012255 dyz : 0.015071 dx2y2 : 0.009541 dxy : 0.011467 f0 : 0.000901 f : 0.004786 f+1 : 0.000713 f-1 : 0.000874 f+2 : 0.000805 f-2 : 0.000691 f+3 : 0.000363 f-3 : 0.000440 4 N s : 3.452057 s : 3.452057 pz : 1.075217 p : 3.668542 px : 1.277414 py : 1.315911 dz2 : 0.017214 d : 0.066334 dxz : 0.015539 dyz : 0.016495 dx2y2 : 0.007241 dxy : 0.009844 f0 : 0.001006 f : 0.004698 f+1 : 0.000973 f-1 : 0.000902 f+2 : 0.000542 f-2 : 0.000547 f+3 : 0.000370 f-3 : 0.000358 5 N s : 3.453228 s : 3.453228 pz : 1.073837 p : 3.668125 px : 1.314911 py : 1.279377 dz2 : 0.017170 d : 0.066327 dxz : 0.016506 dyz : 0.015510 dx2y2 : 0.007405 dxy : 0.009737 f0 : 0.001005 f : 0.004702 f+1 : 0.000914 f-1 : 0.000965 f+2 : 0.000551 f-2 : 0.000535 f+3 : 0.000352 f-3 : 0.000380 6 N s : 3.599348 s : 3.599348 pz : 1.583091 p : 4.243270 px : 1.323703 py : 1.336476 dz2 : 0.010056 d : 0.086894 dxz : 0.017188 dyz : 0.017107 dx2y2 : 0.022882 dxy : 0.019662 f0 : 0.000479 f : 0.003512 f+1 : 0.000504 f-1 : 0.000504 f+2 : 0.000373 f-2 : 0.000368 f+3 : 0.000705 f-3 : 0.000577 7 C s : 2.950995 s : 2.950995 pz : 1.046205 p : 2.816042 px : 0.831376 py : 0.938461 dz2 : 0.016307 d : 0.060298 dxz : 0.017193 dyz : 0.009218 dx2y2 : 0.007756 dxy : 0.009824 8 C s : 3.359155 s : 3.359155 pz : 0.835888 p : 2.742729 px : 0.980718 py : 0.926123 dz2 : 0.008789 d : 0.034691 dxz : 0.009124 dyz : 0.004660 dx2y2 : 0.006285 dxy : 0.005833 9 H s : 0.878473 s : 0.878473 10 C s : 3.230035 s : 3.230035 pz : 0.944205 p : 2.751272 px : 0.906342 py : 0.900724 dz2 : 0.009071 d : 0.036564 dxz : 0.010437 dyz : 0.005498 dx2y2 : 0.007396 dxy : 0.004161 11 H s : 0.858520 s : 0.858520 12 C s : 3.214007 s : 3.214007 pz : 0.909032 p : 2.779504 px : 0.926544 py : 0.943929 dz2 : 0.007199 d : 0.034647 dxz : 0.011752 dyz : 0.004694 dx2y2 : 0.005582 dxy : 0.005421 13 H s : 0.860460 s : 0.860460 14 C s : 3.271656 s : 3.271656 pz : 0.843781 p : 2.604947 px : 0.881130 py : 0.880036 dz2 : 0.011301 d : 0.055094 dxz : 0.018814 dyz : 0.005947 dx2y2 : 0.008326 dxy : 0.010706 15 H s : 0.848271 s : 0.848271 16 C s : 2.960448 s : 2.960448 pz : 1.030308 p : 2.825841 px : 0.882062 py : 0.913470 dz2 : 0.017796 d : 0.060384 dxz : 0.020013 dyz : 0.008851 dx2y2 : 0.005857 dxy : 0.007868 17 C s : 3.338655 s : 3.338655 pz : 0.813521 p : 2.760816 px : 0.979919 py : 0.967376 dz2 : 0.011141 d : 0.034384 dxz : 0.009802 dyz : 0.003027 dx2y2 : 0.005520 dxy : 0.004895 18 H s : 0.881958 s : 0.881958 19 C s : 3.228991 s : 3.228991 pz : 0.961277 p : 2.748261 px : 0.898945 py : 0.888039 dz2 : 0.010382 d : 0.036871 dxz : 0.011010 dyz : 0.006104 dx2y2 : 0.006410 dxy : 0.002966 20 H s : 0.862419 s : 0.862419 21 C s : 3.217835 s : 3.217835 pz : 0.896484 p : 2.791604 px : 0.933060 py : 0.962060 dz2 : 0.008728 d : 0.034863 dxz : 0.013091 dyz : 0.003793 dx2y2 : 0.005124 dxy : 0.004127 22 H s : 0.864391 s : 0.864391 23 C s : 3.282920 s : 3.282920 pz : 0.856949 p : 2.614084 px : 0.866438 py : 0.890697 dz2 : 0.013624 d : 0.054716 dxz : 0.021762 dyz : 0.004176 dx2y2 : 0.006805 dxy : 0.008350 24 H s : 0.843380 s : 0.843380 25 C s : 2.954442 s : 2.954442 pz : 1.045036 p : 2.815283 px : 0.939463 py : 0.830784 dz2 : 0.016321 d : 0.060301 dxz : 0.009213 dyz : 0.017194 dx2y2 : 0.007959 dxy : 0.009614 26 C s : 3.358669 s : 3.358669 pz : 0.835921 p : 2.742796 px : 0.926879 py : 0.979997 dz2 : 0.008835 d : 0.034689 dxz : 0.004638 dyz : 0.009134 dx2y2 : 0.006209 dxy : 0.005873 27 H s : 0.878622 s : 0.878622 28 C s : 3.230130 s : 3.230130 pz : 0.944379 p : 2.750365 px : 0.898737 py : 0.907249 dz2 : 0.009113 d : 0.036564 dxz : 0.005418 dyz : 0.010523 dx2y2 : 0.007196 dxy : 0.004315 29 H s : 0.859075 s : 0.859075 30 C s : 3.215462 s : 3.215462 pz : 0.908448 p : 2.778753 px : 0.945791 py : 0.924514 dz2 : 0.007227 d : 0.034647 dxz : 0.004447 dyz : 0.012005 dx2y2 : 0.005720 dxy : 0.005248 31 H s : 0.860467 s : 0.860467 32 C s : 3.271148 s : 3.271148 pz : 0.845576 p : 2.607116 px : 0.873542 py : 0.887998 dz2 : 0.011344 d : 0.055131 dxz : 0.005753 dyz : 0.019082 dx2y2 : 0.008529 dxy : 0.010423 33 H s : 0.847293 s : 0.847293 34 C s : 2.959923 s : 2.959923 pz : 1.029878 p : 2.822637 px : 0.914876 py : 0.877883 dz2 : 0.017817 d : 0.060382 dxz : 0.009001 dyz : 0.019858 dx2y2 : 0.005981 dxy : 0.007724 35 C s : 3.339666 s : 3.339666 pz : 0.813858 p : 2.762016 px : 0.968591 py : 0.979566 dz2 : 0.011156 d : 0.034394 dxz : 0.003076 dyz : 0.009743 dx2y2 : 0.005497 dxy : 0.004922 36 H s : 0.881708 s : 0.881708 37 C s : 3.226680 s : 3.226680 pz : 0.961223 p : 2.748458 px : 0.888612 py : 0.898622 dz2 : 0.010381 d : 0.036865 dxz : 0.006168 dyz : 0.010950 dx2y2 : 0.006264 dxy : 0.003101 38 H s : 0.862614 s : 0.862614 39 C s : 3.218497 s : 3.218497 pz : 0.897684 p : 2.792687 px : 0.961258 py : 0.933744 dz2 : 0.008724 d : 0.034869 dxz : 0.003970 dyz : 0.012926 dx2y2 : 0.005037 dxy : 0.004212 40 H s : 0.864623 s : 0.864623 41 C s : 3.282310 s : 3.282310 pz : 0.855725 p : 2.613636 px : 0.893114 py : 0.864796 dz2 : 0.013639 d : 0.054704 dxz : 0.004369 dyz : 0.021539 dx2y2 : 0.006848 dxy : 0.008309 42 H s : 0.843529 s : 0.843529 43 C s : 2.911239 s : 2.911239 pz : 1.013502 p : 2.672843 px : 0.824091 py : 0.835250 dz2 : 0.010870 d : 0.054686 dxz : 0.010368 dyz : 0.010014 dx2y2 : 0.008047 dxy : 0.015386 44 H s : 0.883531 s : 0.883531 45 C s : 2.722460 s : 2.722460 pz : 1.065628 p : 2.901539 px : 0.772792 py : 1.063119 dz2 : 0.009149 d : 0.048241 dxz : 0.013332 dyz : 0.005410 dx2y2 : 0.013486 dxy : 0.006864 46 H s : 0.820038 s : 0.820038 47 H s : 0.848008 s : 0.848008 48 C s : 2.730340 s : 2.730340 pz : 1.064372 p : 2.903256 px : 1.069642 py : 0.769242 dz2 : 0.009155 d : 0.048242 dxz : 0.005509 dyz : 0.013212 dx2y2 : 0.014185 dxy : 0.006180 49 H s : 0.818227 s : 0.818227 50 H s : 0.846641 s : 0.846641 SPIN 0 Mns : 0.062803 s : 0.062803 pz : 0.005652 p : 0.018532 px : 0.006465 py : 0.006415 dz2 : 0.103133 d : 2.431196 dxz : 0.645966 dyz : 0.646285 dx2y2 : 0.129185 dxy : 0.906627 f0 : 0.000051 f : 0.002321 f+1 : 0.001045 f-1 : 0.001044 f+2 : 0.000018 f-2 : 0.000016 f+3 : 0.000075 f-3 : 0.000073 g0 : -0.000029 g : -0.000039 g+1 : 0.000009 g-1 : 0.000009 g+2 : -0.000013 g-2 : -0.000000 g+3 : -0.000000 g-3 : -0.000000 g+4 : -0.000015 g-4 : -0.000000 1 O s : 0.017101 s : 0.017101 pz : -0.067514 p : 0.579381 px : 0.323498 py : 0.323397 dz2 : 0.000327 d : -0.001338 dxz : -0.000896 dyz : -0.000898 dx2y2 : 0.000016 dxy : 0.000113 f0 : -0.000058 f : -0.000108 f+1 : -0.000034 f-1 : -0.000034 f+2 : 0.000002 f-2 : 0.000017 f+3 : 0.000000 f-3 : 0.000000 2 N s : -0.007850 s : -0.007850 pz : -0.005744 p : -0.042204 px : -0.030339 py : -0.006121 dz2 : 0.000081 d : 0.002663 dxz : 0.000376 dyz : 0.000073 dx2y2 : 0.000367 dxy : 0.001765 f0 : 0.000026 f : 0.000114 f+1 : 0.000008 f-1 : 0.000009 f+2 : 0.000017 f-2 : 0.000007 f+3 : 0.000009 f-3 : 0.000038 3 N s : -0.007853 s : -0.007853 pz : -0.005618 p : -0.042070 px : -0.006788 py : -0.029664 dz2 : 0.000082 d : 0.002675 dxz : 0.000076 dyz : 0.000371 dx2y2 : 0.000398 dxy : 0.001747 f0 : 0.000027 f : 0.000114 f+1 : 0.000009 f-1 : 0.000008 f+2 : 0.000014 f-2 : 0.000010 f+3 : 0.000034 f-3 : 0.000012 4 N s : -0.009548 s : -0.009548 pz : -0.004687 p : -0.043837 px : -0.033162 py : -0.005989 dz2 : 0.000211 d : 0.003145 dxz : 0.000440 dyz : 0.000144 dx2y2 : 0.000328 dxy : 0.002021 f0 : 0.000021 f : 0.000117 f+1 : 0.000005 f-1 : 0.000033 f+2 : 0.000011 f-2 : 0.000013 f+3 : 0.000004 f-3 : 0.000031 5 N s : -0.009638 s : -0.009638 pz : -0.004743 p : -0.043983 px : -0.005957 py : -0.033284 dz2 : 0.000209 d : 0.003144 dxz : 0.000140 dyz : 0.000445 dx2y2 : 0.000343 dxy : 0.002007 f0 : 0.000021 f : 0.000117 f+1 : 0.000032 f-1 : 0.000005 f+2 : 0.000012 f-2 : 0.000012 f+3 : 0.000031 f-3 : 0.000004 6 N s : -0.005810 s : -0.005810 pz : -0.026528 p : -0.027272 px : -0.000390 py : -0.000355 dz2 : 0.000124 d : 0.001634 dxz : 0.000699 dyz : 0.000713 dx2y2 : -0.000002 dxy : 0.000099 f0 : 0.000007 f : 0.000095 f+1 : 0.000042 f-1 : 0.000042 f+2 : 0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000001 7 C s : 0.000831 s : 0.000831 pz : 0.001174 p : 0.009727 px : 0.002059 py : 0.006493 dz2 : -0.000058 d : -0.000330 dxz : -0.000157 dyz : -0.000032 dx2y2 : -0.000040 dxy : -0.000043 8 C s : -0.000932 s : -0.000932 pz : -0.001081 p : -0.005729 px : -0.001930 py : -0.002719 dz2 : -0.000009 d : 0.000116 dxz : 0.000035 dyz : 0.000003 dx2y2 : 0.000009 dxy : 0.000078 9 H s : -0.000229 s : -0.000229 10 C s : 0.001978 s : 0.001978 pz : 0.002533 p : 0.013635 px : 0.000737 py : 0.010364 dz2 : -0.000012 d : -0.000077 dxz : -0.000009 dyz : -0.000025 dx2y2 : -0.000024 dxy : -0.000006 11 H s : -0.000851 s : -0.000851 12 C s : -0.001430 s : -0.001430 pz : -0.001386 p : -0.007018 px : -0.001785 py : -0.003848 dz2 : 0.000036 d : 0.000202 dxz : 0.000027 dyz : 0.000046 dx2y2 : 0.000014 dxy : 0.000079 13 H s : 0.000455 s : 0.000455 14 C s : 0.002284 s : 0.002284 pz : 0.002975 p : 0.014899 px : 0.001485 py : 0.010439 dz2 : -0.000099 d : -0.000314 dxz : -0.000015 dyz : -0.000056 dx2y2 : -0.000091 dxy : -0.000054 15 H s : -0.000630 s : -0.000630 16 C s : 0.001158 s : 0.001158 pz : -0.001044 p : 0.012905 px : 0.001758 py : 0.012192 dz2 : -0.000092 d : -0.000313 dxz : -0.000119 dyz : 0.000007 dx2y2 : -0.000049 dxy : -0.000060 17 C s : -0.001531 s : -0.001531 pz : -0.000872 p : -0.008564 px : -0.002149 py : -0.005543 dz2 : -0.000013 d : 0.000154 dxz : -0.000008 dyz : 0.000019 dx2y2 : 0.000003 dxy : 0.000154 18 H s : -0.000262 s : -0.000262 19 C s : 0.002587 s : 0.002587 pz : 0.001110 p : 0.017469 px : 0.000919 py : 0.015440 dz2 : -0.000017 d : -0.000104 dxz : -0.000007 dyz : -0.000034 dx2y2 : -0.000032 dxy : -0.000014 20 H s : -0.001070 s : -0.001070 21 C s : -0.001706 s : -0.001706 pz : -0.001003 p : -0.008435 px : -0.002273 py : -0.005159 dz2 : 0.000011 d : 0.000263 dxz : 0.000071 dyz : 0.000078 dx2y2 : 0.000011 dxy : 0.000091 22 H s : 0.000663 s : 0.000663 23 C s : 0.001764 s : 0.001764 pz : 0.003690 p : 0.016238 px : 0.000876 py : 0.011672 dz2 : -0.000214 d : -0.000391 dxz : -0.000030 dyz : 0.000015 dx2y2 : -0.000090 dxy : -0.000073 24 H s : 0.000368 s : 0.000368 25 C s : 0.000833 s : 0.000833 pz : 0.001182 p : 0.009760 px : 0.006602 py : 0.001976 dz2 : -0.000059 d : -0.000331 dxz : -0.000024 dyz : -0.000165 dx2y2 : -0.000037 dxy : -0.000046 26 C s : -0.000938 s : -0.000938 pz : -0.001076 p : -0.005766 px : -0.002829 py : -0.001861 dz2 : -0.000009 d : 0.000117 dxz : 0.000005 dyz : 0.000034 dx2y2 : -0.000000 dxy : 0.000088 27 H s : -0.000227 s : -0.000227 28 C s : 0.001989 s : 0.001989 pz : 0.002520 p : 0.013720 px : 0.010515 py : 0.000685 dz2 : -0.000013 d : -0.000077 dxz : -0.000026 dyz : -0.000009 dx2y2 : -0.000024 dxy : -0.000007 29 H s : -0.000858 s : -0.000858 30 C s : -0.001446 s : -0.001446 pz : -0.001384 p : -0.007082 px : -0.003936 py : -0.001762 dz2 : 0.000035 d : 0.000205 dxz : 0.000046 dyz : 0.000029 dx2y2 : 0.000025 dxy : 0.000069 31 H s : 0.000461 s : 0.000461 32 C s : 0.002289 s : 0.002289 pz : 0.003014 p : 0.014952 px : 0.010425 py : 0.001514 dz2 : -0.000101 d : -0.000318 dxz : -0.000052 dyz : -0.000020 dx2y2 : -0.000087 dxy : -0.000059 33 H s : -0.000610 s : -0.000610 34 C s : 0.001202 s : 0.001202 pz : -0.001052 p : 0.012986 px : 0.012003 py : 0.002036 dz2 : -0.000092 d : -0.000314 dxz : 0.000005 dyz : -0.000118 dx2y2 : -0.000050 dxy : -0.000059 35 C s : -0.001533 s : -0.001533 pz : -0.000875 p : -0.008562 px : -0.005512 py : -0.002175 dz2 : -0.000013 d : 0.000155 dxz : 0.000018 dyz : -0.000008 dx2y2 : 0.000012 dxy : 0.000145 36 H s : -0.000259 s : -0.000259 37 C s : 0.002582 s : 0.002582 pz : 0.001104 p : 0.017448 px : 0.015240 py : 0.001105 dz2 : -0.000017 d : -0.000104 dxz : -0.000033 dyz : -0.000007 dx2y2 : -0.000032 dxy : -0.000014 38 H s : -0.001066 s : -0.001066 39 C s : -0.001701 s : -0.001701 pz : -0.001000 p : -0.008414 px : -0.005114 py : -0.002301 dz2 : 0.000011 d : 0.000262 dxz : 0.000079 dyz : 0.000069 dx2y2 : 0.000011 dxy : 0.000091 40 H s : 0.000657 s : 0.000657 41 C s : 0.001757 s : 0.001757 pz : 0.003689 p : 0.016221 px : 0.011486 py : 0.001046 dz2 : -0.000214 d : -0.000390 dxz : 0.000014 dyz : -0.000028 dx2y2 : -0.000090 dxy : -0.000073 42 H s : 0.000339 s : 0.000339 43 C s : -0.000725 s : -0.000725 pz : -0.000443 p : -0.000691 px : 0.000047 py : -0.000295 dz2 : 0.000050 d : 0.000075 dxz : -0.000032 dyz : -0.000025 dx2y2 : 0.000004 dxy : 0.000078 44 H s : 0.000090 s : 0.000090 45 C s : -0.000520 s : -0.000520 pz : -0.000366 p : 0.001765 px : 0.001994 py : 0.000136 dz2 : -0.000012 d : -0.000064 dxz : -0.000095 dyz : 0.000026 dx2y2 : -0.000013 dxy : 0.000030 46 H s : 0.000174 s : 0.000174 47 H s : -0.000385 s : -0.000385 48 C s : -0.000546 s : -0.000546 pz : -0.000379 p : 0.001762 px : 0.000045 py : 0.002096 dz2 : -0.000011 d : -0.000061 dxz : 0.000027 dyz : -0.000095 dx2y2 : -0.000007 dxy : 0.000024 49 H s : 0.000175 s : 0.000175 50 H s : -0.000364 s : -0.000364 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Mn: -0.733844 2.426811 1 O : -0.207851 0.571611 2 N : -0.461020 -0.017519 3 N : -0.460443 -0.017508 4 N : -0.460777 -0.018271 5 N : -0.460850 -0.018323 6 N : -0.632193 -0.014122 7 C : 0.293841 0.006392 8 C : -0.073324 -0.004357 9 H : 0.168812 -0.000226 10 C : -0.040950 0.012444 11 H : 0.165029 -0.000469 12 C : -0.079310 -0.005216 13 H : 0.167264 0.000310 14 C : 0.257980 0.010619 15 H : 0.187275 -0.000800 16 C : 0.297813 0.009158 17 C : -0.080040 -0.006497 18 H : 0.165199 -0.000297 19 C : -0.044332 0.015806 20 H : 0.162617 -0.000579 21 C : -0.089125 -0.006207 22 H : 0.164747 0.000475 23 C : 0.246516 0.011982 24 H : 0.188768 -0.000633 25 C : 0.293467 0.006426 26 C : -0.073186 -0.004386 27 H : 0.168641 -0.000225 28 C : -0.040867 0.012519 29 H : 0.164931 -0.000473 30 C : -0.079564 -0.005266 31 H : 0.167179 0.000315 32 C : 0.258386 0.010703 33 H : 0.187301 -0.000798 34 C : 0.297870 0.009196 35 C : -0.080263 -0.006495 36 H : 0.165185 -0.000295 37 C : -0.043983 0.015792 38 H : 0.162760 -0.000577 39 C : -0.088833 -0.006193 40 H : 0.164712 0.000471 41 C : 0.246422 0.011944 42 H : 0.188659 -0.000638 43 C : 0.197931 0.000486 44 H : 0.176546 0.000108 45 C : 0.096228 0.001423 46 H : 0.189426 0.000232 47 H : 0.176879 -0.000269 48 C : 0.095591 0.001438 49 H : 0.189739 0.000229 50 H : 0.177042 -0.000252 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Mns : 6.239878 s : 6.239878 pz : 4.341303 p : 13.055352 px : 4.357065 py : 4.356985 dz2 : 1.193768 d : 6.361973 dxz : 1.482698 dyz : 1.482230 dx2y2 : 1.044476 dxy : 1.158801 f0 : 0.026159 f : 0.075806 f+1 : 0.013455 f-1 : 0.013448 f+2 : 0.003108 f-2 : 0.000348 f+3 : 0.009810 f-3 : 0.009477 g0 : 0.000334 g : 0.000836 g+1 : 0.000149 g-1 : 0.000149 g+2 : 0.000045 g-2 : 0.000004 g+3 : 0.000024 g-3 : 0.000023 g+4 : 0.000070 g-4 : 0.000038 1 O s : 3.616918 s : 3.616918 pz : 1.464656 p : 4.540867 px : 1.538093 py : 1.538118 dz2 : 0.021781 d : 0.046465 dxz : 0.011833 dyz : 0.011836 dx2y2 : 0.000473 dxy : 0.000542 f0 : 0.001629 f : 0.003601 f+1 : 0.000926 f-1 : 0.000926 f+2 : 0.000045 f-2 : 0.000070 f+3 : 0.000003 f-3 : 0.000002 2 N s : 3.180423 s : 3.180423 pz : 1.303966 p : 3.982256 px : 1.402187 py : 1.276103 dz2 : 0.077204 d : 0.273775 dxz : 0.072443 dyz : 0.053532 dx2y2 : 0.036789 dxy : 0.033807 f0 : 0.004124 f : 0.024566 f+1 : 0.005507 f-1 : 0.004079 f+2 : 0.003546 f-2 : 0.003725 f+3 : 0.001865 f-3 : 0.001721 3 N s : 3.180351 s : 3.180351 pz : 1.303620 p : 3.981709 px : 1.275472 py : 1.402618 dz2 : 0.077415 d : 0.273800 dxz : 0.052857 dyz : 0.073420 dx2y2 : 0.036719 dxy : 0.033389 f0 : 0.004150 f : 0.024583 f+1 : 0.003850 f-1 : 0.005730 f+2 : 0.003523 f-2 : 0.003779 f+3 : 0.001655 f-3 : 0.001895 4 N s : 3.183299 s : 3.183299 pz : 1.303769 p : 3.983075 px : 1.402687 py : 1.276620 dz2 : 0.084562 d : 0.270293 dxz : 0.083141 dyz : 0.054232 dx2y2 : 0.025815 dxy : 0.022543 f0 : 0.006089 f : 0.024110 f+1 : 0.006088 f-1 : 0.002663 f+2 : 0.003868 f-2 : 0.003369 f+3 : 0.001069 f-3 : 0.000965 5 N s : 3.183229 s : 3.183229 pz : 1.303863 p : 3.983090 px : 1.277923 py : 1.401303 dz2 : 0.084599 d : 0.270413 dxz : 0.054604 dyz : 0.082802 dx2y2 : 0.025719 dxy : 0.022690 f0 : 0.006091 f : 0.024119 f+1 : 0.002773 f-1 : 0.005992 f+2 : 0.003864 f-2 : 0.003362 f+3 : 0.000984 f-3 : 0.001054 6 N s : 3.181990 s : 3.181990 pz : 1.546544 p : 4.123178 px : 1.287388 py : 1.289246 dz2 : 0.041114 d : 0.305240 dxz : 0.046363 dyz : 0.046745 dx2y2 : 0.082085 dxy : 0.088934 f0 : 0.001797 f : 0.021784 f+1 : 0.002628 f-1 : 0.002644 f+2 : 0.003096 f-2 : 0.003023 f+3 : 0.004558 f-3 : 0.004037 7 C s : 2.747787 s : 2.747787 pz : 0.917753 p : 2.815883 px : 1.012189 py : 0.885940 dz2 : 0.034018 d : 0.142490 dxz : 0.047658 dyz : 0.018962 dx2y2 : 0.019179 dxy : 0.022674 8 C s : 2.894446 s : 2.894446 pz : 1.063190 p : 3.090776 px : 1.051154 py : 0.976432 dz2 : 0.021024 d : 0.088102 dxz : 0.025747 dyz : 0.009023 dx2y2 : 0.018343 dxy : 0.013966 9 H s : 0.831188 s : 0.831188 10 C s : 2.903532 s : 2.903532 pz : 1.051675 p : 3.046758 px : 1.082907 py : 0.912176 dz2 : 0.024073 d : 0.090660 dxz : 0.028209 dyz : 0.013972 dx2y2 : 0.015539 dxy : 0.008867 11 H s : 0.834971 s : 0.834971 12 C s : 2.896996 s : 2.896996 pz : 1.062410 p : 3.094934 px : 1.063719 py : 0.968805 dz2 : 0.019363 d : 0.087380 dxz : 0.031516 dyz : 0.010573 dx2y2 : 0.014402 dxy : 0.011526 13 H s : 0.832736 s : 0.832736 14 C s : 2.795831 s : 2.795831 pz : 0.975660 p : 2.821870 px : 0.983347 py : 0.862864 dz2 : 0.028776 d : 0.124319 dxz : 0.037470 dyz : 0.011442 dx2y2 : 0.024373 dxy : 0.022257 15 H s : 0.812725 s : 0.812725 16 C s : 2.751626 s : 2.751626 pz : 0.923877 p : 2.809171 px : 1.021790 py : 0.863505 dz2 : 0.037671 d : 0.141390 dxz : 0.054678 dyz : 0.017229 dx2y2 : 0.015928 dxy : 0.015884 17 C s : 2.892793 s : 2.892793 pz : 1.081880 p : 3.099941 px : 1.051089 py : 0.966971 dz2 : 0.027271 d : 0.087306 dxz : 0.028568 dyz : 0.004822 dx2y2 : 0.016318 dxy : 0.010326 18 H s : 0.834801 s : 0.834801 19 C s : 2.902903 s : 2.902903 pz : 1.083043 p : 3.049886 px : 1.085363 py : 0.881480 dz2 : 0.029893 d : 0.091543 dxz : 0.031243 dyz : 0.012921 dx2y2 : 0.012809 dxy : 0.004677 20 H s : 0.837383 s : 0.837383 21 C s : 2.895714 s : 2.895714 pz : 1.081892 p : 3.105545 px : 1.066303 py : 0.957350 dz2 : 0.024203 d : 0.087866 dxz : 0.035307 dyz : 0.007044 dx2y2 : 0.013379 dxy : 0.007933 22 H s : 0.835253 s : 0.835253 23 C s : 2.796462 s : 2.796462 pz : 0.987532 p : 2.833252 px : 0.992966 py : 0.852754 dz2 : 0.034906 d : 0.123771 dxz : 0.043622 dyz : 0.007005 dx2y2 : 0.020609 dxy : 0.017628 24 H s : 0.811232 s : 0.811232 25 C s : 2.747819 s : 2.747819 pz : 0.917667 p : 2.816241 px : 0.886091 py : 1.012483 dz2 : 0.034031 d : 0.142472 dxz : 0.018741 dyz : 0.047859 dx2y2 : 0.019609 dxy : 0.022232 26 C s : 2.894445 s : 2.894445 pz : 1.063532 p : 3.090639 px : 0.974249 py : 1.052858 dz2 : 0.021131 d : 0.088102 dxz : 0.008734 dyz : 0.026034 dx2y2 : 0.018425 dxy : 0.013778 27 H s : 0.831359 s : 0.831359 28 C s : 2.903527 s : 2.903527 pz : 1.052296 p : 3.046658 px : 0.909551 py : 1.084811 dz2 : 0.024226 d : 0.090682 dxz : 0.013553 dyz : 0.028637 dx2y2 : 0.015307 dxy : 0.008959 29 H s : 0.835069 s : 0.835069 30 C s : 2.897019 s : 2.897019 pz : 1.063004 p : 3.095149 px : 0.967133 py : 1.065011 dz2 : 0.019455 d : 0.087397 dxz : 0.010256 dyz : 0.031825 dx2y2 : 0.014535 dxy : 0.011326 31 H s : 0.832821 s : 0.832821 32 C s : 2.795735 s : 2.795735 pz : 0.975540 p : 2.821539 px : 0.864984 py : 0.981015 dz2 : 0.028901 d : 0.124339 dxz : 0.011147 dyz : 0.037845 dx2y2 : 0.024805 dxy : 0.021642 33 H s : 0.812699 s : 0.812699 34 C s : 2.751565 s : 2.751565 pz : 0.923852 p : 2.809123 px : 0.866765 py : 1.018506 dz2 : 0.037721 d : 0.141442 dxz : 0.017909 dyz : 0.054047 dx2y2 : 0.015994 dxy : 0.015771 35 C s : 2.892777 s : 2.892777 pz : 1.081935 p : 3.100168 px : 0.968429 py : 1.049805 dz2 : 0.027307 d : 0.087318 dxz : 0.005098 dyz : 0.028262 dx2y2 : 0.015982 dxy : 0.010669 36 H s : 0.834815 s : 0.834815 37 C s : 2.902811 s : 2.902811 pz : 1.083035 p : 3.049638 px : 0.883969 py : 1.082634 dz2 : 0.029882 d : 0.091534 dxz : 0.013188 dyz : 0.030984 dx2y2 : 0.012447 dxy : 0.005033 38 H s : 0.837240 s : 0.837240 39 C s : 2.895681 s : 2.895681 pz : 1.081964 p : 3.105275 px : 0.958441 py : 1.064870 dz2 : 0.024208 d : 0.087878 dxz : 0.007440 dyz : 0.034936 dx2y2 : 0.013123 dxy : 0.008172 40 H s : 0.835288 s : 0.835288 41 C s : 2.796388 s : 2.796388 pz : 0.987631 p : 2.833394 px : 0.853488 py : 0.992276 dz2 : 0.034947 d : 0.123796 dxz : 0.007342 dyz : 0.043240 dx2y2 : 0.020419 dxy : 0.017849 42 H s : 0.811341 s : 0.811341 43 C s : 2.790770 s : 2.790770 pz : 1.057833 p : 2.885671 px : 0.906884 py : 0.920954 dz2 : 0.024135 d : 0.125628 dxz : 0.023171 dyz : 0.022513 dx2y2 : 0.021407 dxy : 0.034401 44 H s : 0.823454 s : 0.823454 45 C s : 2.819650 s : 2.819650 pz : 1.039217 p : 2.975652 px : 0.852920 py : 1.083515 dz2 : 0.019481 d : 0.108470 dxz : 0.032669 dyz : 0.011863 dx2y2 : 0.030390 dxy : 0.014067 46 H s : 0.810574 s : 0.810574 47 H s : 0.823121 s : 0.823121 48 C s : 2.819761 s : 2.819761 pz : 1.039431 p : 2.976251 px : 1.092568 py : 0.844252 dz2 : 0.019480 d : 0.108397 dxz : 0.012296 dyz : 0.032146 dx2y2 : 0.031217 dxy : 0.013259 49 H s : 0.810261 s : 0.810261 50 H s : 0.822958 s : 0.822958 SPIN 0 Mns : 0.006279 s : 0.006279 pz : 0.000743 p : 0.009864 px : 0.004534 py : 0.004588 dz2 : 0.092650 d : 2.404115 dxz : 0.651065 dyz : 0.651158 dx2y2 : 0.114328 dxy : 0.894913 f0 : -0.000162 f : 0.006544 f+1 : 0.003293 f-1 : 0.003287 f+2 : -0.000092 f-2 : 0.000008 f+3 : 0.000105 f-3 : 0.000103 g0 : -0.000036 g : 0.000009 g+1 : 0.000037 g-1 : 0.000037 g+2 : -0.000014 g-2 : -0.000000 g+3 : 0.000002 g-3 : 0.000002 g+4 : -0.000018 g-4 : -0.000000 1 O s : 0.008438 s : 0.008438 pz : -0.056451 p : 0.552277 px : 0.304397 py : 0.304332 dz2 : 0.000539 d : 0.010024 dxz : 0.004508 dyz : 0.004505 dx2y2 : 0.000033 dxy : 0.000439 f0 : -0.000000 f : 0.000872 f+1 : 0.000400 f-1 : 0.000400 f+2 : 0.000007 f-2 : 0.000065 f+3 : -0.000000 f-3 : 0.000000 2 N s : -0.002621 s : -0.002621 pz : -0.002806 p : -0.025409 px : -0.017652 py : -0.004950 dz2 : 0.000843 d : 0.010037 dxz : 0.002081 dyz : 0.000159 dx2y2 : 0.001921 dxy : 0.005032 f0 : 0.000074 f : 0.000475 f+1 : 0.000053 f-1 : 0.000032 f+2 : 0.000041 f-2 : 0.000045 f+3 : 0.000047 f-3 : 0.000183 3 N s : -0.002613 s : -0.002613 pz : -0.002785 p : -0.025415 px : -0.005672 py : -0.016958 dz2 : 0.000835 d : 0.010047 dxz : 0.000165 dyz : 0.002068 dx2y2 : 0.002062 dxy : 0.004917 f0 : 0.000075 f : 0.000474 f+1 : 0.000032 f-1 : 0.000052 f+2 : 0.000031 f-2 : 0.000055 f+3 : 0.000163 f-3 : 0.000066 4 N s : -0.003171 s : -0.003171 pz : -0.002072 p : -0.026656 px : -0.019309 py : -0.005274 dz2 : 0.000933 d : 0.011076 dxz : 0.002152 dyz : 0.000551 dx2y2 : 0.001719 dxy : 0.005722 f0 : 0.000042 f : 0.000481 f+1 : 0.000013 f-1 : 0.000114 f+2 : 0.000027 f-2 : 0.000067 f+3 : 0.000042 f-3 : 0.000176 5 N s : -0.003195 s : -0.003195 pz : -0.002082 p : -0.026700 px : -0.005152 py : -0.019465 dz2 : 0.000939 d : 0.011089 dxz : 0.000550 dyz : 0.002165 dx2y2 : 0.001735 dxy : 0.005700 f0 : 0.000043 f : 0.000482 f+1 : 0.000114 f-1 : 0.000014 f+2 : 0.000031 f-2 : 0.000063 f+3 : 0.000179 f-3 : 0.000039 6 N s : -0.002141 s : -0.002141 pz : -0.018926 p : -0.019144 px : -0.000093 py : -0.000125 dz2 : 0.001078 d : 0.006748 dxz : 0.002563 dyz : 0.002605 dx2y2 : 0.000043 dxy : 0.000459 f0 : 0.000025 f : 0.000414 f+1 : 0.000185 f-1 : 0.000181 f+2 : 0.000013 f-2 : 0.000011 f+3 : -0.000001 f-3 : 0.000000 7 C s : 0.000237 s : 0.000237 pz : 0.001568 p : 0.007039 px : 0.000339 py : 0.005133 dz2 : -0.000121 d : -0.000884 dxz : -0.000497 dyz : -0.000047 dx2y2 : -0.000116 dxy : -0.000102 8 C s : -0.000396 s : -0.000396 pz : -0.000580 p : -0.004278 px : -0.001348 py : -0.002349 dz2 : -0.000010 d : 0.000317 dxz : 0.000091 dyz : 0.000007 dx2y2 : 0.000038 dxy : 0.000191 9 H s : -0.000226 s : -0.000226 10 C s : 0.000475 s : 0.000475 pz : 0.002189 p : 0.012168 px : 0.000456 py : 0.009522 dz2 : -0.000044 d : -0.000199 dxz : -0.000036 dyz : -0.000053 dx2y2 : -0.000040 dxy : -0.000025 11 H s : -0.000469 s : -0.000469 12 C s : -0.000402 s : -0.000402 pz : -0.000907 p : -0.005352 px : -0.001228 py : -0.003217 dz2 : 0.000097 d : 0.000538 dxz : 0.000088 dyz : 0.000110 dx2y2 : 0.000043 dxy : 0.000199 13 H s : 0.000310 s : 0.000310 14 C s : 0.000150 s : 0.000150 pz : 0.002496 p : 0.011325 px : 0.000037 py : 0.008793 dz2 : -0.000274 d : -0.000857 dxz : -0.000061 dyz : -0.000116 dx2y2 : -0.000285 dxy : -0.000121 15 H s : -0.000800 s : -0.000800 16 C s : 0.000216 s : 0.000216 pz : -0.000599 p : 0.009801 px : 0.000150 py : 0.010250 dz2 : -0.000141 d : -0.000859 dxz : -0.000413 dyz : -0.000051 dx2y2 : -0.000125 dxy : -0.000130 17 C s : -0.000439 s : -0.000439 pz : -0.000356 p : -0.006467 px : -0.001375 py : -0.004736 dz2 : -0.000019 d : 0.000408 dxz : -0.000012 dyz : 0.000049 dx2y2 : 0.000021 dxy : 0.000370 18 H s : -0.000297 s : -0.000297 19 C s : 0.000601 s : 0.000601 pz : 0.000693 p : 0.015475 px : 0.000466 py : 0.014316 dz2 : -0.000054 d : -0.000270 dxz : -0.000044 dyz : -0.000092 dx2y2 : -0.000041 dxy : -0.000039 20 H s : -0.000579 s : -0.000579 21 C s : -0.000569 s : -0.000569 pz : -0.000454 p : -0.006344 px : -0.001520 py : -0.004370 dz2 : 0.000057 d : 0.000706 dxz : 0.000210 dyz : 0.000175 dx2y2 : 0.000032 dxy : 0.000231 22 H s : 0.000475 s : 0.000475 23 C s : 0.000046 s : 0.000046 pz : 0.003406 p : 0.012965 px : -0.000572 py : 0.010131 dz2 : -0.000499 d : -0.001029 dxz : -0.000072 dyz : -0.000027 dx2y2 : -0.000279 dxy : -0.000151 24 H s : -0.000633 s : -0.000633 25 C s : 0.000236 s : 0.000236 pz : 0.001562 p : 0.007074 px : 0.005225 py : 0.000287 dz2 : -0.000123 d : -0.000884 dxz : -0.000043 dyz : -0.000498 dx2y2 : -0.000104 dxy : -0.000116 26 C s : -0.000397 s : -0.000397 pz : -0.000578 p : -0.004309 px : -0.002444 py : -0.001287 dz2 : -0.000010 d : 0.000319 dxz : 0.000009 dyz : 0.000089 dx2y2 : 0.000018 dxy : 0.000213 27 H s : -0.000225 s : -0.000225 28 C s : 0.000478 s : 0.000478 pz : 0.002170 p : 0.012242 px : 0.009709 py : 0.000363 dz2 : -0.000045 d : -0.000201 dxz : -0.000054 dyz : -0.000037 dx2y2 : -0.000039 dxy : -0.000027 29 H s : -0.000473 s : -0.000473 30 C s : -0.000409 s : -0.000409 pz : -0.000902 p : -0.005401 px : -0.003300 py : -0.001198 dz2 : 0.000097 d : 0.000543 dxz : 0.000111 dyz : 0.000091 dx2y2 : 0.000065 dxy : 0.000179 31 H s : 0.000315 s : 0.000315 32 C s : 0.000148 s : 0.000148 pz : 0.002542 p : 0.011419 px : 0.008936 py : -0.000059 dz2 : -0.000280 d : -0.000864 dxz : -0.000112 dyz : -0.000064 dx2y2 : -0.000273 dxy : -0.000135 33 H s : -0.000798 s : -0.000798 34 C s : 0.000223 s : 0.000223 pz : -0.000602 p : 0.009837 px : 0.010074 py : 0.000364 dz2 : -0.000140 d : -0.000864 dxz : -0.000053 dyz : -0.000416 dx2y2 : -0.000131 dxy : -0.000123 35 C s : -0.000441 s : -0.000441 pz : -0.000355 p : -0.006464 px : -0.004709 py : -0.001399 dz2 : -0.000019 d : 0.000409 dxz : 0.000048 dyz : -0.000011 dx2y2 : 0.000042 dxy : 0.000350 36 H s : -0.000295 s : -0.000295 37 C s : 0.000600 s : 0.000600 pz : 0.000687 p : 0.015461 px : 0.014134 py : 0.000640 dz2 : -0.000054 d : -0.000270 dxz : -0.000091 dyz : -0.000045 dx2y2 : -0.000042 dxy : -0.000038 38 H s : -0.000577 s : -0.000577 39 C s : -0.000567 s : -0.000567 pz : -0.000454 p : -0.006330 px : -0.004318 py : -0.001558 dz2 : 0.000057 d : 0.000704 dxz : 0.000177 dyz : 0.000207 dx2y2 : 0.000035 dxy : 0.000228 40 H s : 0.000471 s : 0.000471 41 C s : 0.000047 s : 0.000047 pz : 0.003385 p : 0.012925 px : 0.009914 py : -0.000373 dz2 : -0.000500 d : -0.001028 dxz : -0.000026 dyz : -0.000072 dx2y2 : -0.000277 dxy : -0.000153 42 H s : -0.000638 s : -0.000638 43 C s : 0.000023 s : 0.000023 pz : 0.000178 p : 0.000282 px : 0.000182 py : -0.000078 dz2 : 0.000103 d : 0.000181 dxz : -0.000065 dyz : -0.000049 dx2y2 : 0.000019 dxy : 0.000174 44 H s : 0.000108 s : 0.000108 45 C s : -0.000027 s : -0.000027 pz : -0.000066 p : 0.001644 px : 0.001373 py : 0.000336 dz2 : -0.000047 d : -0.000194 dxz : -0.000219 dyz : 0.000059 dx2y2 : -0.000041 dxy : 0.000055 46 H s : 0.000232 s : 0.000232 47 H s : -0.000269 s : -0.000269 48 C s : -0.000022 s : -0.000022 pz : -0.000064 p : 0.001649 px : 0.000268 py : 0.001445 dz2 : -0.000046 d : -0.000189 dxz : 0.000062 dyz : -0.000220 dx2y2 : -0.000031 dxy : 0.000046 49 H s : 0.000229 s : 0.000229 50 H s : -0.000252 s : -0.000252 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Mn 24.9529 25.0000 0.0471 7.3037 5.4889 1.8148 1 O 8.4955 8.0000 -0.4955 2.2904 2.0699 0.2205 2 N 7.1857 7.0000 -0.1857 3.2907 3.2893 0.0014 3 N 7.1782 7.0000 -0.1782 3.2852 3.2839 0.0014 4 N 7.1916 7.0000 -0.1916 3.2967 3.2952 0.0016 5 N 7.1924 7.0000 -0.1924 3.2989 3.2973 0.0016 6 N 7.9330 7.0000 -0.9330 3.5693 3.5684 0.0008 7 C 5.8273 6.0000 0.1727 3.9567 3.9566 0.0001 8 C 6.1366 6.0000 -0.1366 3.7667 3.7667 0.0000 9 H 0.8785 1.0000 0.1215 0.9636 0.9636 0.0000 10 C 6.0179 6.0000 -0.0179 3.7228 3.7227 0.0002 11 H 0.8585 1.0000 0.1415 0.9470 0.9470 0.0000 12 C 6.0282 6.0000 -0.0282 3.6624 3.6624 0.0000 13 H 0.8605 1.0000 0.1395 0.9503 0.9503 0.0000 14 C 5.9317 6.0000 0.0683 3.8636 3.8635 0.0002 15 H 0.8483 1.0000 0.1517 0.9436 0.9436 0.0000 16 C 5.8467 6.0000 0.1533 4.0725 4.0723 0.0002 17 C 6.1339 6.0000 -0.1339 3.7691 3.7691 0.0000 18 H 0.8820 1.0000 0.1180 0.9633 0.9633 0.0000 19 C 6.0141 6.0000 -0.0141 3.7179 3.7176 0.0002 20 H 0.8624 1.0000 0.1376 0.9474 0.9474 0.0000 21 C 6.0443 6.0000 -0.0443 3.6628 3.6628 0.0000 22 H 0.8644 1.0000 0.1356 0.9512 0.9512 0.0000 23 C 5.9517 6.0000 0.0483 3.8404 3.8402 0.0002 24 H 0.8434 1.0000 0.1566 0.9451 0.9451 0.0000 25 C 5.8300 6.0000 0.1700 3.9547 3.9546 0.0001 26 C 6.1362 6.0000 -0.1362 3.7659 3.7659 0.0000 27 H 0.8786 1.0000 0.1214 0.9636 0.9636 0.0000 28 C 6.0171 6.0000 -0.0171 3.7233 3.7231 0.0002 29 H 0.8591 1.0000 0.1409 0.9472 0.9472 0.0000 30 C 6.0289 6.0000 -0.0289 3.6614 3.6614 0.0000 31 H 0.8605 1.0000 0.1395 0.9504 0.9504 0.0000 32 C 5.9334 6.0000 0.0666 3.8665 3.8664 0.0002 33 H 0.8473 1.0000 0.1527 0.9429 0.9429 0.0000 34 C 5.8429 6.0000 0.1571 4.0650 4.0648 0.0002 35 C 6.1361 6.0000 -0.1361 3.7706 3.7705 0.0000 36 H 0.8817 1.0000 0.1183 0.9632 0.9632 0.0000 37 C 6.0120 6.0000 -0.0120 3.7193 3.7190 0.0002 38 H 0.8626 1.0000 0.1374 0.9473 0.9473 0.0000 39 C 6.0461 6.0000 -0.0461 3.6649 3.6649 0.0000 40 H 0.8646 1.0000 0.1354 0.9512 0.9512 0.0000 41 C 5.9506 6.0000 0.0494 3.8389 3.8387 0.0002 42 H 0.8435 1.0000 0.1565 0.9453 0.9453 0.0000 43 C 5.6388 6.0000 0.3612 3.4700 3.4699 0.0000 44 H 0.8835 1.0000 0.1165 0.9728 0.9728 -0.0000 45 C 5.6722 6.0000 0.3278 3.7468 3.7468 0.0000 46 H 0.8200 1.0000 0.1800 0.9513 0.9513 0.0000 47 H 0.8480 1.0000 0.1520 0.9622 0.9622 0.0000 48 C 5.6818 6.0000 0.3182 3.7524 3.7524 0.0000 49 H 0.8182 1.0000 0.1818 0.9504 0.9504 0.0000 50 H 0.8466 1.0000 0.1534 0.9617 0.9617 0.0000 Mayer bond orders larger than 0.1 B( 0-Mn, 1-O ) : 2.0009 B( 0-Mn, 2-N ) : 0.6050 B( 0-Mn, 3-N ) : 0.6054 B( 0-Mn, 4-N ) : 0.6222 B( 0-Mn, 5-N ) : 0.6253 B( 0-Mn, 6-N ) : 0.4270 B( 2-N , 7-C ) : 1.2827 B( 2-N , 14-C ) : 1.3939 B( 3-N , 25-C ) : 1.2800 B( 3-N , 32-C ) : 1.3980 B( 4-N , 16-C ) : 1.3129 B( 4-N , 23-C ) : 1.3356 B( 5-N , 34-C ) : 1.3098 B( 5-N , 41-C ) : 1.3327 B( 6-N , 43-C ) : 0.8607 B( 6-N , 45-C ) : 0.9652 B( 6-N , 48-C ) : 0.9678 B( 7-C , 8-C ) : 1.4067 B( 7-C , 43-C ) : 0.9665 B( 8-C , 9-H ) : 0.9687 B( 8-C , 10-C ) : 1.2979 B( 10-C , 11-H ) : 0.9629 B( 10-C , 12-C ) : 1.3440 B( 12-C , 13-H ) : 0.9611 B( 12-C , 14-C ) : 1.2953 B( 14-C , 15-H ) : 0.9416 B( 16-C , 17-C ) : 1.3681 B( 16-C , 45-C ) : 1.0854 B( 17-C , 18-H ) : 0.9673 B( 17-C , 19-C ) : 1.3221 B( 19-C , 20-H ) : 0.9641 B( 19-C , 21-C ) : 1.3224 B( 21-C , 22-H ) : 0.9641 B( 21-C , 23-C ) : 1.3195 B( 23-C , 24-H ) : 0.9431 B( 25-C , 26-C ) : 1.4067 B( 25-C , 43-C ) : 0.9670 B( 26-C , 27-H ) : 0.9690 B( 26-C , 28-C ) : 1.2981 B( 28-C , 29-H ) : 0.9633 B( 28-C , 30-C ) : 1.3442 B( 30-C , 31-H ) : 0.9618 B( 30-C , 32-C ) : 1.2940 B( 32-C , 33-H ) : 0.9405 B( 34-C , 35-C ) : 1.3669 B( 34-C , 48-C ) : 1.0853 B( 35-C , 36-H ) : 0.9674 B( 35-C , 37-C ) : 1.3239 B( 37-C , 38-H ) : 0.9630 B( 37-C , 39-C ) : 1.3230 B( 39-C , 40-H ) : 0.9636 B( 39-C , 41-C ) : 1.3198 B( 41-C , 42-H ) : 0.9442 B( 43-C , 44-H ) : 0.8424 B( 45-C , 46-H ) : 0.7989 B( 45-C , 47-H ) : 0.8344 B( 48-C , 49-H ) : 0.7988 B( 48-C , 50-H ) : 0.8356 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 4 min 17 sec Total time .... 257.201 sec Sum of individual times .... 254.295 sec ( 98.9%) Fock matrix formation .... 241.129 sec ( 93.8%) Split-RI-J .... 27.609 sec ( 11.4% of F) Chain of spheres X .... 171.727 sec ( 71.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 15.927 sec ( 6.6% of F) Basis function eval. .... 1.564 sec ( 9.8% of XC) Density eval. .... 3.406 sec ( 21.4% of XC) XC-Functional eval. .... 0.159 sec ( 1.0% of XC) XC-Potential eval. .... 4.291 sec ( 26.9% of XC) Diagonalization .... 6.593 sec ( 2.6%) Density matrix formation .... 0.288 sec ( 0.1%) Population analysis .... 0.264 sec ( 0.1%) Initial guess .... 0.687 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 2.389 sec ( 0.9%) Grid generation .... 2.944 sec ( 1.1%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2385.640816091579 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 028_Freq_O.gbw Electron density file ... 028_Freq_O.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.030998, 0.038924 -1.367873) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.17762 1.09605 6.80805 Nuclear contribution : -1.00853 -0.94883 -10.35440 ----------------------------------------- Total Dipole Moment : 0.16910 0.14723 -3.54636 ----------------------------------------- Magnitude (a.u.) : 3.55344 Magnitude (Debye) : 9.03212 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.007009 0.006385 0.004356 Rotational constants in MHz : 210.124458 191.420997 130.575120 Dipole components along the rotational axes: x,y,z [a.u.] : 0.467208 0.010111 -3.522573 x,y,z [Debye]: 1.187549 0.025701 -8.953668 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 51 Basis set dimensions ... 614 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.2 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 245.8 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.6 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.6 sec) IBatch 2 (of 2): done ( 35.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 2.5 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 1.7 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.7 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 165.1 sec) Exchange-correlation integral derivatives ... done ( 189.9 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 2.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 244.2 sec) XC Response fock operator R(S(x)) ... done ( 85.0 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 14.2 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.072759738364 CP-SCF ITERATION 2: 0.020984877922 CP-SCF ITERATION 3: 0.005891219406 CP-SCF ITERATION 4: 0.000775093142 CP-SCF ITERATION 5: 0.000155897495 CP-SCF ITERATION 6: 0.000057039086 CP-SCF ITERATION 7: 0.000008718781 CP-SCF ITERATION 8: 0.000002001979 CP-SCF ITERATION 9: 0.000000418997 CP-SCF ITERATION 10: 0.000000068436 CP-SCF ITERATION 11: 0.000000012655 CP-SCF ITERATION 12: 0.000000047954 CP-SCF ITERATION 13: 0.000000028328 CP-SCF ITERATION 14: 0.000001828630 CP-SCF ITERATION 15: 0.000002928980 CP-SCF ITERATION 16: 0.000000009920 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.045688485318 CP-SCF ITERATION 2: 0.002810992262 CP-SCF ITERATION 3: 0.000538430637 CP-SCF ITERATION 4: 0.000108148392 CP-SCF ITERATION 5: 0.000052030610 CP-SCF ITERATION 6: 0.000010090082 CP-SCF ITERATION 7: 0.000002358145 CP-SCF ITERATION 8: 0.000000455226 CP-SCF ITERATION 9: 0.000000054056 CP-SCF ITERATION 10: 0.000000010669 CP-SCF ITERATION 11: 0.000000009558 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001051244227 CP-SCF ITERATION 2: 0.000387259758 CP-SCF ITERATION 3: 0.000046764343 CP-SCF ITERATION 4: 0.000002096045 CP-SCF ITERATION 5: 0.000000400748 CP-SCF ITERATION 6: 0.000000049203 CP-SCF ITERATION 7: 0.000000012196 CP-SCF ITERATION 8: 0.000000009857 ... done ( 3412.3 sec) Forming perturbed density Hessian contributions ... done ( 5.3 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 5.5 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.3 sec) 2nd integral derivative contribs (RI) ... done ( 684.9 sec) Exchange-correlation Hessian ... done ( 64.3 sec) Dipol derivatives ... done ( 11.7 sec) Total SCF Hessian time: 0 days 1 hours 27 min 11 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2478.4 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 14.86 cm**-1 7: 21.91 cm**-1 8: 53.55 cm**-1 9: 70.99 cm**-1 10: 83.39 cm**-1 11: 101.39 cm**-1 12: 106.12 cm**-1 13: 120.42 cm**-1 14: 128.32 cm**-1 15: 144.05 cm**-1 16: 187.52 cm**-1 17: 195.31 cm**-1 18: 202.01 cm**-1 19: 223.19 cm**-1 20: 235.60 cm**-1 21: 246.63 cm**-1 22: 248.74 cm**-1 23: 283.90 cm**-1 24: 288.21 cm**-1 25: 299.40 cm**-1 26: 326.85 cm**-1 27: 333.56 cm**-1 28: 351.00 cm**-1 29: 365.09 cm**-1 30: 379.37 cm**-1 31: 425.25 cm**-1 32: 438.48 cm**-1 33: 441.27 cm**-1 34: 451.98 cm**-1 35: 464.13 cm**-1 36: 467.54 cm**-1 37: 482.82 cm**-1 38: 494.75 cm**-1 39: 502.30 cm**-1 40: 513.53 cm**-1 41: 583.14 cm**-1 42: 624.93 cm**-1 43: 646.46 cm**-1 44: 651.28 cm**-1 45: 660.45 cm**-1 46: 662.51 cm**-1 47: 663.09 cm**-1 48: 667.16 cm**-1 49: 699.25 cm**-1 50: 740.54 cm**-1 51: 745.99 cm**-1 52: 769.56 cm**-1 53: 772.42 cm**-1 54: 773.22 cm**-1 55: 775.07 cm**-1 56: 780.06 cm**-1 57: 811.23 cm**-1 58: 834.92 cm**-1 59: 847.96 cm**-1 60: 883.38 cm**-1 61: 888.89 cm**-1 62: 896.22 cm**-1 63: 902.45 cm**-1 64: 905.20 cm**-1 65: 918.65 cm**-1 66: 922.97 cm**-1 67: 939.81 cm**-1 68: 954.79 cm**-1 69: 965.45 cm**-1 70: 998.46 cm**-1 71: 999.96 cm**-1 72: 1002.45 cm**-1 73: 1003.13 cm**-1 74: 1037.83 cm**-1 75: 1039.64 cm**-1 76: 1039.87 cm**-1 77: 1039.96 cm**-1 78: 1040.60 cm**-1 79: 1042.46 cm**-1 80: 1042.61 cm**-1 81: 1046.56 cm**-1 82: 1069.42 cm**-1 83: 1069.95 cm**-1 84: 1071.58 cm**-1 85: 1073.03 cm**-1 86: 1106.41 cm**-1 87: 1110.07 cm**-1 88: 1116.27 cm**-1 89: 1119.57 cm**-1 90: 1122.04 cm**-1 91: 1138.25 cm**-1 92: 1141.21 cm**-1 93: 1141.42 cm**-1 94: 1141.61 cm**-1 95: 1142.30 cm**-1 96: 1200.87 cm**-1 97: 1221.25 cm**-1 98: 1235.13 cm**-1 99: 1250.01 cm**-1 100: 1263.13 cm**-1 101: 1277.04 cm**-1 102: 1277.53 cm**-1 103: 1289.64 cm**-1 104: 1290.27 cm**-1 105: 1308.70 cm**-1 106: 1317.95 cm**-1 107: 1321.65 cm**-1 108: 1343.95 cm**-1 109: 1357.12 cm**-1 110: 1377.66 cm**-1 111: 1379.39 cm**-1 112: 1382.27 cm**-1 113: 1389.91 cm**-1 114: 1410.76 cm**-1 115: 1434.75 cm**-1 116: 1465.23 cm**-1 117: 1468.93 cm**-1 118: 1472.99 cm**-1 119: 1475.40 cm**-1 120: 1497.51 cm**-1 121: 1509.21 cm**-1 122: 1509.44 cm**-1 123: 1513.64 cm**-1 124: 1632.95 cm**-1 125: 1634.57 cm**-1 126: 1634.69 cm**-1 127: 1638.05 cm**-1 128: 1668.69 cm**-1 129: 1670.46 cm**-1 130: 1671.57 cm**-1 131: 1673.48 cm**-1 132: 3061.32 cm**-1 133: 3063.57 cm**-1 134: 3105.61 cm**-1 135: 3119.15 cm**-1 136: 3124.01 cm**-1 137: 3205.27 cm**-1 138: 3205.47 cm**-1 139: 3207.85 cm**-1 140: 3208.07 cm**-1 141: 3218.57 cm**-1 142: 3219.34 cm**-1 143: 3220.92 cm**-1 144: 3221.67 cm**-1 145: 3224.69 cm**-1 146: 3225.24 cm**-1 147: 3226.21 cm**-1 148: 3226.88 cm**-1 149: 3232.96 cm**-1 150: 3233.25 cm**-1 151: 3237.21 cm**-1 152: 3237.83 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 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14.86 1.086861 ( -0.735953 0.737610 0.034133) 7: 21.91 0.745357 ( 0.580311 0.621025 -0.151409) 8: 53.55 1.427109 ( -0.746093 -0.649494 -0.669785) 9: 70.99 0.124219 ( -0.209077 0.282936 -0.021282) 10: 83.39 0.481380 ( 0.450320 -0.527811 0.002571) 11: 101.39 0.873964 ( -0.614631 -0.528920 -0.465227) 12: 106.12 0.012268 ( 0.076335 -0.080253 0.000704) 13: 120.42 0.439291 ( 0.465856 0.421265 -0.211673) 14: 128.32 3.066004 ( -1.167490 1.304879 -0.016232) 15: 144.05 2.599072 ( -0.172413 -0.119653 1.598446) 16: 187.52 10.155036 ( -2.214306 2.289781 -0.093743) 17: 195.31 6.954411 ( 1.911102 1.788942 0.319040) 18: 202.01 0.567390 ( -0.408529 0.632746 -0.011242) 19: 223.19 0.946421 ( -0.289452 -0.276832 -0.886568) 20: 235.60 0.336473 ( -0.385267 0.430129 -0.055056) 21: 246.63 0.713889 ( -0.648645 -0.522227 -0.142926) 22: 248.74 0.380935 ( 0.329956 -0.521351 0.016022) 23: 283.90 2.548510 ( -0.536915 -0.502598 1.416908) 24: 288.21 0.020385 ( -0.093777 0.104422 0.026214) 25: 299.40 1.692888 ( -0.290636 -0.174394 1.256187) 26: 326.85 84.710110 ( -6.926616 -6.051240 0.338507) 27: 333.56 103.391643 ( -6.720473 7.630481 -0.051537) 28: 351.00 12.507812 ( -2.339584 2.651863 0.042183) 29: 365.09 44.078696 ( 4.799645 4.427878 1.198331) 30: 379.37 18.191490 ( -3.148688 -2.869815 0.203502) 31: 425.25 1.714728 ( 0.901471 -0.948079 0.056787) 32: 438.48 26.597341 ( -3.726759 3.564412 -0.059805) 33: 441.27 21.710172 ( 3.264808 3.324113 -0.038447) 34: 451.98 14.803958 ( -2.769916 -2.544275 -0.811289) 35: 464.13 4.057515 ( 1.398367 -1.448914 0.052292) 36: 467.54 19.276702 ( -2.187354 -2.115028 -3.165255) 37: 482.82 17.566534 ( -1.241920 -1.137239 -3.838080) 38: 494.75 1.397483 ( 0.805033 -0.863857 -0.056183) 39: 502.30 8.627544 ( 0.597853 0.663628 -2.798162) 40: 513.53 24.625330 ( 3.348051 -3.662766 -0.005119) 41: 583.14 34.131044 ( 4.234573 3.882559 1.060741) 42: 624.93 2.142026 ( 0.998076 -1.070262 0.020224) 43: 646.46 8.083381 ( -1.903090 2.111570 -0.053874) 44: 651.28 11.542938 ( 1.775472 1.735950 2.318860) 45: 660.45 12.068761 ( -2.171935 2.709401 -0.102976) 46: 662.51 29.650237 ( 4.450538 3.076192 -0.616437) 47: 663.09 13.543678 ( -1.792006 3.212807 -0.101315) 48: 667.16 3.323442 ( 0.374263 0.374865 1.744375) 49: 699.25 3.790921 ( 1.411160 1.324830 -0.210652) 50: 740.54 12.987909 ( -2.653128 -2.385836 0.506565) 51: 745.99 28.959444 ( 3.574686 -4.022087 -0.062301) 52: 769.56 9.247479 ( -2.220132 2.076772 -0.074209) 53: 772.42 73.630079 ( 6.087609 -6.043793 0.208936) 54: 773.22 76.864400 ( 5.426188 5.651766 3.934262) 55: 775.07 5.421959 ( 1.704899 1.569395 -0.228641) 56: 780.06 1.576883 ( -0.885257 0.890372 -0.021014) 57: 811.23 1.730804 ( 0.903130 0.862758 -0.413291) 58: 834.92 11.505251 ( -2.371274 2.424836 -0.049807) 59: 847.96 48.567445 ( -5.010095 -4.602025 -1.512535) 60: 883.38 1.584582 ( -0.691609 -0.568895 -0.884656) 61: 888.89 0.753014 ( 0.567493 -0.623014 -0.206926) 62: 896.22 105.420900 ( 2.003119 1.829257 9.902638) 63: 902.45 1.443355 ( -0.813027 0.783841 -0.409799) 64: 905.20 153.017899 ( -0.894724 -0.765613 12.313862) 65: 918.65 0.684395 ( -0.650185 0.510316 -0.035093) 66: 922.97 5.830583 ( -1.503170 -1.492087 -1.159629) 67: 939.81 28.098907 ( -3.815469 -3.559848 -0.931979) 68: 954.79 13.320155 ( -2.497529 2.657569 -0.140817) 69: 965.45 27.603572 ( -3.498733 -3.161926 2.316174) 70: 998.46 2.019543 ( 0.958650 -1.045634 0.084758) 71: 999.96 0.574673 ( -0.111535 -0.366884 -0.653934) 72: 1002.45 1.774265 ( 1.143347 -0.681614 0.049240) 73: 1003.13 8.550463 ( -2.030555 -2.101814 -0.098426) 74: 1037.83 16.638477 ( 2.221799 -3.420626 -0.037476) 75: 1039.64 1.334257 ( 0.493385 -1.032098 0.160008) 76: 1039.87 2.047291 ( 1.249084 -0.620693 -0.319091) 77: 1039.96 10.026753 ( -3.086040 -0.655460 -0.271073) 78: 1040.60 3.427251 ( 0.953591 1.565741 0.257623) 79: 1042.46 73.473629 ( -5.524029 -6.554267 0.017985) 80: 1042.61 59.230687 ( 6.103464 -4.687779 0.055982) 81: 1046.56 11.579867 ( -2.111841 -2.579317 -0.683460) 82: 1069.42 8.520124 ( -2.325366 -1.752536 -0.203507) 83: 1069.95 7.834784 ( -1.765316 2.171435 0.057555) 84: 1071.58 5.631073 ( 1.630292 -1.724252 0.013344) 85: 1073.03 8.199038 ( 1.769899 1.713724 -1.459331) 86: 1106.41 31.722681 ( -3.871839 -3.617647 -1.908972) 87: 1110.07 1.478572 ( -0.535472 1.062283 0.251787) 88: 1116.27 16.726691 ( 2.826455 -2.955984 0.001517) 89: 1119.57 10.196386 ( -1.722249 -1.460385 -2.257769) 90: 1122.04 15.229873 ( -1.727325 -1.536876 3.143920) 91: 1138.25 25.105553 ( -3.438847 3.639961 -0.174840) 92: 1141.21 0.186896 ( -0.287152 0.167376 -0.276450) 93: 1141.42 3.881951 ( 1.044279 -1.522024 -0.689113) 94: 1141.61 8.614903 ( 1.363326 -1.169296 2.321420) 95: 1142.30 4.892448 ( 1.027495 -0.943628 -1.716469) 96: 1200.87 4.033254 ( 1.333778 -1.500545 0.051524) 97: 1221.25 9.301982 ( -1.153290 -1.049223 -2.621266) 98: 1235.13 1.020394 ( 0.714967 -0.692081 0.173895) 99: 1250.01 0.551534 ( 0.071734 -0.005569 -0.739160) 100: 1263.13 1.678763 ( -0.672443 1.101693 0.113384) 101: 1277.04 92.065425 ( 7.819818 5.527246 0.604501) 102: 1277.53 83.612292 ( -5.234829 7.497252 0.008426) 103: 1289.64 23.408296 ( -0.963689 -1.212781 -4.583532) 104: 1290.27 2.992338 ( 1.039257 -1.362894 0.234097) 105: 1308.70 0.288473 ( -0.080729 -0.032703 -0.529987) 106: 1317.95 0.445736 ( -0.457597 0.437934 0.211079) 107: 1321.65 26.567978 ( 3.570260 3.293568 -1.724422) 108: 1343.95 20.002684 ( -3.050688 3.268194 0.122043) 109: 1357.12 18.501280 ( -2.117655 -2.031297 3.144940) 110: 1377.66 3.638532 ( -1.237081 -1.139248 0.900154) 111: 1379.39 0.161630 ( 0.005921 0.393427 -0.082528) 112: 1382.27 7.253919 ( -1.869824 1.937809 -0.050750) 113: 1389.91 12.501056 ( -0.816156 -0.919056 -3.315159) 114: 1410.76 0.414253 ( -0.545542 0.249525 0.233182) 115: 1434.75 162.515835 ( 3.226840 2.988364 -11.965493) 116: 1465.23 0.128844 ( -0.276174 0.228088 -0.023405) 117: 1468.93 0.256529 ( -0.337785 -0.362718 0.104238) 118: 1472.99 5.205937 ( 1.474259 -1.674214 0.479067) 119: 1475.40 29.558744 ( 0.787042 0.417843 -5.363275) 120: 1497.51 58.894696 ( -5.181590 5.659568 -0.122916) 121: 1509.21 1.172608 ( -0.734906 0.780826 -0.151102) 122: 1509.44 2.726439 ( -0.023037 0.164108 1.642856) 123: 1513.64 156.226768 ( -2.238419 -2.003727 12.132656) 124: 1632.95 1.442730 ( -0.768654 0.897323 0.216130) 125: 1634.57 14.278330 ( 0.757952 -0.435132 3.676207) 126: 1634.69 13.238303 ( 2.358273 -2.696756 -0.635891) 127: 1638.05 20.975047 ( -0.376612 -0.144356 4.562058) 128: 1668.69 35.881812 ( 4.162819 -4.305763 -0.114696) 129: 1670.46 109.450507 ( 7.939175 -6.812952 -0.060712) 130: 1671.57 137.257971 ( 7.886529 8.656467 -0.355248) 131: 1673.48 34.096754 ( 3.698114 3.790658 -2.460005) 132: 3061.32 4.471625 ( -0.088025 -2.080021 -0.370661) 133: 3063.57 6.620850 ( 2.354901 0.975637 0.351319) 134: 3105.61 6.774498 ( 1.632596 1.515045 -1.346761) 135: 3119.15 2.479176 ( -1.049424 1.029085 0.564685) 136: 3124.01 3.141778 ( -0.086700 0.627831 -1.655322) 137: 3205.27 1.618615 ( 1.248697 -0.069816 0.233445) 138: 3205.47 1.841426 ( 0.120078 1.333447 0.221190) 139: 3207.85 0.864488 ( -0.083641 0.897946 -0.226241) 140: 3208.07 1.012530 ( -0.976519 -0.018054 0.242103) 141: 3218.57 1.746669 ( -0.093181 1.306377 0.177105) 142: 3219.34 1.554137 ( -1.245922 0.012242 -0.040804) 143: 3220.92 8.030568 ( -0.601637 2.698571 0.621545) 144: 3221.67 11.361006 ( -2.893703 -0.969676 -1.430810) 145: 3224.69 2.339479 ( 0.322170 -1.495071 -0.021177) 146: 3225.24 3.984782 ( 1.971045 -0.228951 -0.217592) 147: 3226.21 5.135683 ( 0.104190 1.975416 -1.105694) 148: 3226.88 4.749620 ( -1.697369 -0.438236 1.294799) 149: 3232.96 1.668636 ( 1.072809 -0.591750 0.409327) 150: 3233.25 2.947020 ( 0.641955 0.926838 1.294560) 151: 3237.21 1.262535 ( 0.275591 0.511603 -0.961690) 152: 3237.83 1.120079 ( -0.294064 -0.279846 0.977390) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 147 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 438.40 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 14.86 E(vib) ... 0.57 freq. 21.91 E(vib) ... 0.56 freq. 53.55 E(vib) ... 0.52 freq. 70.99 E(vib) ... 0.50 freq. 83.39 E(vib) ... 0.48 freq. 101.39 E(vib) ... 0.46 freq. 106.12 E(vib) ... 0.45 freq. 120.42 E(vib) ... 0.44 freq. 128.32 E(vib) ... 0.43 freq. 144.05 E(vib) ... 0.41 freq. 187.52 E(vib) ... 0.36 freq. 195.31 E(vib) ... 0.36 freq. 202.01 E(vib) ... 0.35 freq. 223.19 E(vib) ... 0.33 freq. 235.60 E(vib) ... 0.32 freq. 246.63 E(vib) ... 0.31 freq. 248.74 E(vib) ... 0.31 freq. 283.90 E(vib) ... 0.28 freq. 288.21 E(vib) ... 0.27 freq. 299.40 E(vib) ... 0.26 freq. 326.85 E(vib) ... 0.24 freq. 333.56 E(vib) ... 0.24 freq. 351.00 E(vib) ... 0.23 freq. 365.09 E(vib) ... 0.22 freq. 379.37 E(vib) ... 0.21 freq. 425.25 E(vib) ... 0.18 freq. 438.48 E(vib) ... 0.17 freq. 441.27 E(vib) ... 0.17 freq. 451.98 E(vib) ... 0.16 freq. 464.13 E(vib) ... 0.16 freq. 467.54 E(vib) ... 0.16 freq. 482.82 E(vib) ... 0.15 freq. 494.75 E(vib) ... 0.14 freq. 502.30 E(vib) ... 0.14 freq. 513.53 E(vib) ... 0.13 freq. 583.14 E(vib) ... 0.11 freq. 624.93 E(vib) ... 0.09 freq. 646.46 E(vib) ... 0.09 freq. 651.28 E(vib) ... 0.08 freq. 660.45 E(vib) ... 0.08 freq. 662.51 E(vib) ... 0.08 freq. 663.09 E(vib) ... 0.08 freq. 667.16 E(vib) ... 0.08 freq. 699.25 E(vib) ... 0.07 freq. 740.54 E(vib) ... 0.06 freq. 745.99 E(vib) ... 0.06 freq. 769.56 E(vib) ... 0.06 freq. 772.42 E(vib) ... 0.05 freq. 773.22 E(vib) ... 0.05 freq. 775.07 E(vib) ... 0.05 freq. 780.06 E(vib) ... 0.05 freq. 811.23 E(vib) ... 0.05 freq. 834.92 E(vib) ... 0.04 freq. 847.96 E(vib) ... 0.04 freq. 883.38 E(vib) ... 0.04 freq. 888.89 E(vib) ... 0.04 freq. 896.22 E(vib) ... 0.03 freq. 902.45 E(vib) ... 0.03 freq. 905.20 E(vib) ... 0.03 freq. 918.65 E(vib) ... 0.03 freq. 922.97 E(vib) ... 0.03 freq. 939.81 E(vib) ... 0.03 freq. 954.79 E(vib) ... 0.03 freq. 965.45 E(vib) ... 0.03 freq. 998.46 E(vib) ... 0.02 freq. 999.96 E(vib) ... 0.02 freq. 1002.45 E(vib) ... 0.02 freq. 1003.13 E(vib) ... 0.02 freq. 1037.83 E(vib) ... 0.02 freq. 1039.64 E(vib) ... 0.02 freq. 1039.87 E(vib) ... 0.02 freq. 1039.96 E(vib) ... 0.02 freq. 1040.60 E(vib) ... 0.02 freq. 1042.46 E(vib) ... 0.02 freq. 1042.61 E(vib) ... 0.02 freq. 1046.56 E(vib) ... 0.02 freq. 1069.42 E(vib) ... 0.02 freq. 1069.95 E(vib) ... 0.02 freq. 1071.58 E(vib) ... 0.02 freq. 1073.03 E(vib) ... 0.02 freq. 1106.41 E(vib) ... 0.02 freq. 1110.07 E(vib) ... 0.02 freq. 1116.27 E(vib) ... 0.01 freq. 1119.57 E(vib) ... 0.01 freq. 1122.04 E(vib) ... 0.01 freq. 1138.25 E(vib) ... 0.01 freq. 1141.21 E(vib) ... 0.01 freq. 1141.42 E(vib) ... 0.01 freq. 1141.61 E(vib) ... 0.01 freq. 1142.30 E(vib) ... 0.01 freq. 1200.87 E(vib) ... 0.01 freq. 1221.25 E(vib) ... 0.01 freq. 1235.13 E(vib) ... 0.01 freq. 1250.01 E(vib) ... 0.01 freq. 1263.13 E(vib) ... 0.01 freq. 1277.04 E(vib) ... 0.01 freq. 1277.53 E(vib) ... 0.01 freq. 1289.64 E(vib) ... 0.01 freq. 1290.27 E(vib) ... 0.01 freq. 1308.70 E(vib) ... 0.01 freq. 1317.95 E(vib) ... 0.01 freq. 1321.65 E(vib) ... 0.01 freq. 1343.95 E(vib) ... 0.01 freq. 1357.12 E(vib) ... 0.01 freq. 1377.66 E(vib) ... 0.01 freq. 1379.39 E(vib) ... 0.01 freq. 1382.27 E(vib) ... 0.01 freq. 1389.91 E(vib) ... 0.00 freq. 1410.76 E(vib) ... 0.00 freq. 1434.75 E(vib) ... 0.00 freq. 1465.23 E(vib) ... 0.00 freq. 1468.93 E(vib) ... 0.00 freq. 1472.99 E(vib) ... 0.00 freq. 1475.40 E(vib) ... 0.00 freq. 1497.51 E(vib) ... 0.00 freq. 1509.21 E(vib) ... 0.00 freq. 1509.44 E(vib) ... 0.00 freq. 1513.64 E(vib) ... 0.00 freq. 1632.95 E(vib) ... 0.00 freq. 1634.57 E(vib) ... 0.00 freq. 1634.69 E(vib) ... 0.00 freq. 1638.05 E(vib) ... 0.00 freq. 1668.69 E(vib) ... 0.00 freq. 1670.46 E(vib) ... 0.00 freq. 1671.57 E(vib) ... 0.00 freq. 1673.48 E(vib) ... 0.00 freq. 3061.32 E(vib) ... 0.00 freq. 3063.57 E(vib) ... 0.00 freq. 3105.61 E(vib) ... 0.00 freq. 3119.15 E(vib) ... 0.00 freq. 3124.01 E(vib) ... 0.00 freq. 3205.27 E(vib) ... 0.00 freq. 3205.47 E(vib) ... 0.00 freq. 3207.85 E(vib) ... 0.00 freq. 3208.07 E(vib) ... 0.00 freq. 3218.57 E(vib) ... 0.00 freq. 3219.34 E(vib) ... 0.00 freq. 3220.92 E(vib) ... 0.00 freq. 3221.67 E(vib) ... 0.00 freq. 3224.69 E(vib) ... 0.00 freq. 3225.24 E(vib) ... 0.00 freq. 3226.21 E(vib) ... 0.00 freq. 3226.88 E(vib) ... 0.00 freq. 3232.96 E(vib) ... 0.00 freq. 3233.25 E(vib) ... 0.00 freq. 3237.21 E(vib) ... 0.00 freq. 3237.83 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -2385.64081609 Eh Zero point energy ... 0.40771930 Eh 255.85 kcal/mol Thermal vibrational correction ... 0.02055826 Eh 12.90 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -2385.20970599 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02339080 Eh 14.68 kcal/mol Non-thermal (ZPE) correction 0.40771930 Eh 255.85 kcal/mol ----------------------------------------------------------------------- Total correction 0.43111010 Eh 270.53 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2385.20970599 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2385.20876178 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.007009 0.006385 0.004356 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00130891 Eh 0.82 kcal/mol Vibrational entropy ... 0.03568759 Eh 22.39 kcal/mol Rotational entropy ... 0.01680492 Eh 10.55 kcal/mol Translational entropy ... 0.02096442 Eh 13.16 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07476584 Eh 46.92 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2385.20876178 Eh Total entropy correction ... -0.07476584 Eh -46.92 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2385.28352763 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.35728847 Eh 224.20 kcal/mol Timings for individual modules: Sum of individual times ... 5492.037 sec (= 91.534 min) GTO integral calculation ... 1.891 sec (= 0.032 min) 0.0 % SCF iterations ... 257.840 sec (= 4.297 min) 4.7 % Analytical frequency calculation... 5232.306 sec (= 87.205 min) 95.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 31 minutes 35 seconds 515 msec