***************** * 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 = 021_Freq_OH+.inp | 1> #Calculationg Frequencies for [FeIV(O)(N4Py)]2++H+ Using O3LYP | 2> !UKS MORead 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> %MOInp "021_Opt_OH+.gbw" | 12> | 13> * xyz 3 3 | 14> Fe 0.02166800094603 0.0221839474715 -0.01720117376163 newGTO "def2-TZVPP" end | 15> O 0.06238072937573 0.05372383593315 1.69494265887241 newGTO "def2-TZVP" end | 16> H 0.67413931982312 0.63671965158888 2.17402906472636 newGTO "def2-TZVP" end | 17> N 1.95939664694116 -0.02326838197312 -0.28202526948012 newGTO "def2-TZVP" end | 18> N 0.07599073729932 1.96160251267936 -0.27714097213429 newGTO "def2-TZVP" end | 19> N -1.91907671981397 0.03034841315677 -0.24292612571263 newGTO "def2-TZVP" end | 20> N -0.06136471306539 -1.91569895576028 -0.24219490549732 newGTO "def2-TZVP" end | 21> N 0.04382633649482 0.04873032619645 -2.01658445082471 newGTO "def2-TZVP" end | 22> C 2.31136250318039 0.53616098761926 -1.451461875058 | 23> C 3.63169021881328 0.59931442669024 -1.84957020739095 | 24> H 3.89518817462848 1.04891790088198 -2.80838953702588 | 25> C 4.59925356728429 0.06355995750806 -1.00093020655406 | 26> H 5.65362138393872 0.09563217860673 -1.28838428168585 | 27> C 4.21338628544786 -0.52021087209579 0.20005557997134 | 28> H 4.94284714791953 -0.95208329946672 0.8877438891209 | 29> C 2.86653882346877 -0.55541395033041 0.53328353687723 | 30> H 2.50653410371451 -1.00403841121067 1.4601935501057 | 31> C -2.3408769649547 0.19091776561418 -1.50684183572653 | 32> C -3.69210573693405 0.13748500347655 -1.81223007983441 | 33> H -4.01476125980212 0.25825591453097 -2.84819329467188 | 34> C -4.60622515798742 -0.06074644090836 -0.78579407917154 | 35> H -5.67651372656659 -0.1016947352177 -1.00540041026356 | 36> C -4.14472621724778 -0.211702266542 0.51833568457341 | 37> H -4.82730624952359 -0.3692152039921 1.35569609534403 | 38> C -2.78161885043808 -0.17336232401513 0.75557283535842 | 39> H -2.36180311051229 -0.29976591194677 1.75430587876686 | 40> C 0.65014450209461 2.28591942513779 -1.44810363232652 | 41> C 0.78180475001527 3.60175387801456 -1.84450370815931 | 42> H 1.24198069299636 3.84276972396113 -2.80425910209529 | 43> C 0.30184924174361 4.59552872800642 -0.99261868120583 | 44> H 0.39070229269651 5.64716096384138 -1.27827133361709 | 45> C -0.29653915607407 4.23899469215558 0.21012782599472 | 46> H -0.68676765436264 4.98902636896123 0.90052592380774 | 47> C -0.40298671529835 2.89517986969958 0.54103573967993 | 48> H -0.86798613221858 2.55910279984298 1.46889590744917 | 49> C 0.07286514400752 -2.34290416280788 -1.50710745520678 | 50> C -0.04015164381251 -3.69055882410737 -1.81264953370702 | 51> H 0.06064653242755 -4.01733322270412 -2.84946704259291 | 52> C -0.27064546366876 -4.59606041406345 -0.78545562189475 | 53> H -0.35909863114565 -5.66339592279467 -1.00501229245198 | 54> C -0.39255967105275 -4.12941069920525 0.51991687587314 | 55> H -0.57392775438237 -4.8051249265651 1.35791740447144 | 56> C -0.29416557625023 -2.76955433134359 0.757521242399 | 57> H -0.39475227322563 -2.3456803184472 1.75745685708065 | 58> C 1.12288089183572 1.07268050590474 -2.1930363880075 | 59> H 1.3310853086235 1.27220394391806 -3.25241688185352 | 60> C -1.28489823945625 0.49095545785636 -2.51294503218158 | 61> H -1.25588615695809 1.57615800260173 -2.69285553967723 | 62> H -1.49905500996512 0.0191995435578 -3.48078585785578 | 63> C 0.41369969732482 -1.30171219466958 -2.51551129980215 | 64> H 1.49742020918339 -1.32688606382485 -2.70696672146292 | 65> H -0.07825352994728 -1.49320519527913 -3.47814392634454 | 66> * | 67> | 68> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.021668 0.022184 -0.017201 O 0.062381 0.053724 1.694943 H 0.674139 0.636720 2.174029 N 1.959397 -0.023268 -0.282025 N 0.075991 1.961603 -0.277141 N -1.919077 0.030348 -0.242926 N -0.061365 -1.915699 -0.242195 N 0.043826 0.048730 -2.016584 C 2.311363 0.536161 -1.451462 C 3.631690 0.599314 -1.849570 H 3.895188 1.048918 -2.808390 C 4.599254 0.063560 -1.000930 H 5.653621 0.095632 -1.288384 C 4.213386 -0.520211 0.200056 H 4.942847 -0.952083 0.887744 C 2.866539 -0.555414 0.533284 H 2.506534 -1.004038 1.460194 C -2.340877 0.190918 -1.506842 C -3.692106 0.137485 -1.812230 H -4.014761 0.258256 -2.848193 C -4.606225 -0.060746 -0.785794 H -5.676514 -0.101695 -1.005400 C -4.144726 -0.211702 0.518336 H -4.827306 -0.369215 1.355696 C -2.781619 -0.173362 0.755573 H -2.361803 -0.299766 1.754306 C 0.650145 2.285919 -1.448104 C 0.781805 3.601754 -1.844504 H 1.241981 3.842770 -2.804259 C 0.301849 4.595529 -0.992619 H 0.390702 5.647161 -1.278271 C -0.296539 4.238995 0.210128 H -0.686768 4.989026 0.900526 C -0.402987 2.895180 0.541036 H -0.867986 2.559103 1.468896 C 0.072865 -2.342904 -1.507107 C -0.040152 -3.690559 -1.812650 H 0.060647 -4.017333 -2.849467 C -0.270645 -4.596060 -0.785456 H -0.359099 -5.663396 -1.005012 C -0.392560 -4.129411 0.519917 H -0.573928 -4.805125 1.357917 C -0.294166 -2.769554 0.757521 H -0.394752 -2.345680 1.757457 C 1.122881 1.072681 -2.193036 H 1.331085 1.272204 -3.252417 C -1.284898 0.490955 -2.512945 H -1.255886 1.576158 -2.692856 H -1.499055 0.019200 -3.480786 C 0.413700 -1.301712 -2.515511 H 1.497420 -1.326886 -2.706967 H -0.078254 -1.493205 -3.478144 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.040947 0.041922 -0.032506 1 O 8.0000 0 15.999 0.117882 0.101523 3.202977 2 H 1.0000 0 1.008 1.273939 1.203226 4.108320 3 N 7.0000 0 14.007 3.702723 -0.043971 -0.532951 4 N 7.0000 0 14.007 0.143602 3.706892 -0.523721 5 N 7.0000 0 14.007 -3.626529 0.057350 -0.459064 6 N 7.0000 0 14.007 -0.115963 -3.620146 -0.457682 7 N 7.0000 0 14.007 0.082820 0.092087 -3.810792 8 C 6.0000 0 12.011 4.367842 1.013197 -2.742865 9 C 6.0000 0 12.011 6.862900 1.132540 -3.495181 10 H 1.0000 0 1.008 7.360839 1.982168 -5.307087 11 C 6.0000 0 12.011 8.691330 0.120111 -1.891484 12 H 1.0000 0 1.008 10.683796 0.180719 -2.434693 13 C 6.0000 0 12.011 7.962146 -0.983056 0.378050 14 H 1.0000 0 1.008 9.340627 -1.799177 1.677593 15 C 6.0000 0 12.011 5.416973 -1.049580 1.007760 16 H 1.0000 0 1.008 4.736663 -1.897358 2.759366 17 C 6.0000 0 12.011 -4.423616 0.360782 -2.847518 18 C 6.0000 0 12.011 -6.977069 0.259809 -3.424619 19 H 1.0000 0 1.008 -7.586799 0.488033 -5.382305 20 C 6.0000 0 12.011 -8.704504 -0.114794 -1.484936 21 H 1.0000 0 1.008 -10.727056 -0.192175 -1.899931 22 C 6.0000 0 12.011 -7.832397 -0.400059 0.979512 23 H 1.0000 0 1.008 -9.122287 -0.697716 2.561894 24 C 6.0000 0 12.011 -5.256498 -0.327607 1.427826 25 H 1.0000 0 1.008 -4.463161 -0.566475 3.315158 26 C 6.0000 0 12.011 1.228595 4.319762 -2.736519 27 C 6.0000 0 12.011 1.477397 6.806328 -3.485607 28 H 1.0000 0 1.008 2.347003 7.261782 -5.299282 29 C 6.0000 0 12.011 0.570412 8.684291 -1.875777 30 H 1.0000 0 1.008 0.738320 10.671588 -2.415583 31 C 6.0000 0 12.011 -0.560378 8.010539 0.397084 32 H 1.0000 0 1.008 -1.297803 9.427894 1.701747 33 C 6.0000 0 12.011 -0.761535 5.471097 1.022409 34 H 1.0000 0 1.008 -1.640256 4.836003 2.775811 35 C 6.0000 0 12.011 0.137695 -4.427447 -2.848020 36 C 6.0000 0 12.011 -0.075876 -6.974145 -3.425411 37 H 1.0000 0 1.008 0.114605 -7.591660 -5.384712 38 C 6.0000 0 12.011 -0.511446 -8.685295 -1.484296 39 H 1.0000 0 1.008 -0.678598 -10.702267 -1.899198 40 C 6.0000 0 12.011 -0.741830 -7.803455 0.982501 41 H 1.0000 0 1.008 -1.084566 -9.080370 2.566092 42 C 6.0000 0 12.011 -0.555892 -5.233699 1.431508 43 H 1.0000 0 1.008 -0.745974 -4.432693 3.321112 44 C 6.0000 0 12.011 2.121937 2.027072 -4.144238 45 H 1.0000 0 1.008 2.515387 2.404117 -6.146177 46 C 6.0000 0 12.011 -2.428106 0.927771 -4.748778 47 H 1.0000 0 1.008 -2.373281 2.978507 -5.088759 48 H 1.0000 0 1.008 -2.832803 0.036282 -6.577732 49 C 6.0000 0 12.011 0.781779 -2.459880 -4.753627 50 H 1.0000 0 1.008 2.829714 -2.507451 -5.115426 51 H 1.0000 0 1.008 -0.147878 -2.821749 -6.572739 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.712918210087 0.00000000 0.00000000 H 2 1 0 0.971419825993 121.26367356 0.00000000 N 1 2 3 1.956269414328 96.44191051 44.93332083 N 1 2 3 1.957514758446 96.53605170 315.49475334 N 1 2 3 1.953844539259 97.99045564 224.10238459 N 1 2 3 1.952666576135 97.72716297 136.01270347 N 1 2 3 1.999682272427 177.30094989 1.44352205 C 4 1 2 1.343288188732 111.57448558 208.11492756 C 9 4 1 1.380486826380 121.37997382 180.69465402 H 10 9 4 1.091287754722 120.20914745 179.36797909 C 10 9 4 1.394059373045 118.07847233 0.00000000 H 12 10 9 1.093320614217 119.86825350 179.84926358 C 12 10 9 1.389981582656 119.65074715 0.49338260 H 14 12 10 1.091577827707 121.66713247 179.82795979 C 4 1 2 1.330719461074 126.98337840 29.80914312 H 16 4 1 1.090884722493 117.39207043 358.94851133 C 6 1 2 1.342080804486 114.92812760 171.43183806 C 18 6 1 1.386339148237 120.60866242 176.26018482 H 19 18 6 1.091747215197 119.52612273 180.74595497 C 19 18 6 1.388697549845 118.96450708 1.15982534 H 21 19 18 1.093353247351 120.08319406 179.74213121 C 21 19 18 1.391590232174 119.33176593 359.46339570 H 23 21 19 1.091740941548 121.80946980 179.98311306 C 6 1 2 1.335094441154 123.68880438 348.17194096 H 25 6 1 1.090729487328 116.98947953 3.16414154 C 5 1 2 1.343870364618 111.50984685 151.80156024 C 27 5 1 1.380538934033 121.39635148 179.32778890 H 28 27 5 1.091320737769 120.21389124 180.63428859 C 28 27 5 1.394149863373 118.10737569 0.06988840 H 30 28 27 1.093353859435 119.86759436 180.03731785 C 30 28 27 1.389886453616 119.61261365 359.51478382 H 32 30 28 1.091547218654 121.66730132 180.20570527 C 5 1 2 1.330563494687 127.12171131 330.23954302 H 34 5 1 1.090915553814 117.40573426 0.89382120 C 7 1 2 1.341836689717 114.85527615 188.51787784 C 36 7 1 1.386471003009 120.60033028 183.52090952 H 37 36 7 1.091756532677 119.51750696 179.29089500 C 37 36 7 1.388592043355 118.97026546 358.84642033 H 39 37 36 1.093267662844 120.09955460 180.23108525 C 39 37 36 1.391625807560 119.32503324 0.49453202 H 41 39 37 1.091663402628 121.80656620 180.00064898 C 7 1 2 1.335176999756 123.76622911 11.50033745 H 43 7 1 1.090714488730 116.99984057 357.04355289 C 8 1 2 1.497987980613 97.74886711 358.79386900 H 45 8 1 1.097927917592 111.99198574 179.96389108 C 8 1 2 1.485747587086 109.15185062 240.36348988 H 47 8 1 1.100397225896 108.93995902 94.51716421 H 47 8 1 1.097785329139 109.94338657 210.92938795 C 8 1 2 1.486414917123 109.04460140 117.24593419 H 50 8 1 1.100790193449 108.91309374 264.94845191 H 50 8 1 1.097883928651 109.95430096 148.55595687 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.236946306871 0.00000000 0.00000000 H 2 1 0 1.835717432188 121.26367356 0.00000000 N 1 2 3 3.696813437246 96.44191051 44.93332083 N 1 2 3 3.699166796573 96.53605170 315.49475334 N 1 2 3 3.692231087456 97.99045564 224.10238459 N 1 2 3 3.690005059757 97.72716297 136.01270347 N 1 2 3 3.778851849744 177.30094989 1.44352205 C 4 1 2 2.538446795634 111.57448558 208.11492756 C 9 4 1 2.608742033344 121.37997382 180.69465402 H 10 9 4 2.062234989726 120.20914745 179.36797909 C 10 9 4 2.634390429480 118.07847233 0.00000000 H 12 10 9 2.066076537441 119.86825350 179.84926358 C 12 10 9 2.626684522415 119.65074715 0.49338260 H 14 12 10 2.062783148227 121.66713247 179.82795979 C 4 1 2 2.514695342509 126.98337840 29.80914312 H 16 4 1 2.061473369190 117.39207043 358.94851133 C 6 1 2 2.536165170071 114.92812760 171.43183806 C 18 6 1 2.619801318901 120.60866242 176.26018482 H 19 18 6 2.063103244194 119.52612273 180.74595497 C 19 18 6 2.624258052055 118.96450708 1.15982534 H 21 19 18 2.066138205128 120.08319406 179.74213121 C 21 19 18 2.629724429449 119.33176593 359.46339570 H 23 21 19 2.063091388715 121.80946980 179.98311306 C 6 1 2 2.522962856702 123.68880438 348.17194096 H 25 6 1 2.061180017243 116.98947953 3.16414154 C 5 1 2 2.539546948622 111.50984685 151.80156024 C 27 5 1 2.608840502537 121.39635148 179.32778890 H 28 27 5 2.062297318653 120.21389124 180.63428859 C 28 27 5 2.634561431420 118.10737569 0.06988840 H 30 28 27 2.066139361797 119.86759436 180.03731785 C 30 28 27 2.626504754582 119.61261365 359.51478382 H 32 30 28 2.062725305500 121.66730132 180.20570527 C 5 1 2 2.514400608751 127.12171131 330.23954302 H 34 5 1 2.061531631943 117.40573426 0.89382120 C 7 1 2 2.535703860013 114.85527615 188.51787784 C 36 7 1 2.620050488311 120.60033028 183.52090952 H 37 36 7 2.063120851680 119.51750696 179.29089500 C 37 36 7 2.624058673683 118.97026546 358.84642033 H 39 37 36 2.065976473848 120.09955460 180.23108525 C 39 37 36 2.629791657186 119.32503324 0.49453202 H 41 39 37 2.062944861392 121.80656620 180.00064898 C 7 1 2 2.523118869849 123.76622911 11.50033745 H 43 7 1 2.061151674000 116.99984057 357.04355289 C 8 1 2 2.830787035265 97.74886711 358.79386900 H 45 8 1 2.074783079035 111.99198574 179.96389108 C 8 1 2 2.807656043728 109.15185062 240.36348988 H 47 8 1 2.079449395470 108.93995902 94.51716421 H 47 8 1 2.074513625909 109.94338657 210.92938795 C 8 1 2 2.808917114737 109.04460140 117.24593419 H 50 8 1 2.080191996526 108.91309374 264.94845191 H 50 8 1 2.074699951984 109.95430096 148.55595687 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 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 H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10H basis set group => 6 Atom 11C basis set group => 5 Atom 12H basis set group => 6 Atom 13C basis set group => 5 Atom 14H basis set group => 6 Atom 15C basis set group => 5 Atom 16H basis set group => 6 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19H basis set group => 6 Atom 20C basis set group => 5 Atom 21H basis set group => 6 Atom 22C basis set group => 5 Atom 23H basis set group => 6 Atom 24C basis set group => 5 Atom 25H basis set group => 6 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28H basis set group => 6 Atom 29C basis set group => 5 Atom 30H basis set group => 6 Atom 31C basis set group => 5 Atom 32H basis set group => 6 Atom 33C basis set group => 5 Atom 34H basis set group => 6 Atom 35C basis set group => 5 Atom 36C basis set group => 5 Atom 37H basis set group => 6 Atom 38C basis set group => 5 Atom 39H basis set group => 6 Atom 40C basis set group => 5 Atom 41H basis set group => 6 Atom 42C basis set group => 5 Atom 43H basis set group => 6 Atom 44C basis set group => 5 Atom 45H basis set group => 6 Atom 46C basis set group => 5 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49C basis set group => 5 Atom 50H basis set group => 6 Atom 51H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10H basis set group => 3 Atom 11C basis set group => 5 Atom 12H basis set group => 3 Atom 13C basis set group => 5 Atom 14H basis set group => 3 Atom 15C basis set group => 5 Atom 16H basis set group => 3 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19H basis set group => 3 Atom 20C basis set group => 5 Atom 21H basis set group => 3 Atom 22C basis set group => 5 Atom 23H basis set group => 3 Atom 24C basis set group => 5 Atom 25H basis set group => 3 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28H basis set group => 3 Atom 29C basis set group => 5 Atom 30H basis set group => 3 Atom 31C basis set group => 5 Atom 32H basis set group => 3 Atom 33C basis set group => 5 Atom 34H basis set group => 3 Atom 35C basis set group => 5 Atom 36C basis set group => 5 Atom 37H basis set group => 3 Atom 38C basis set group => 5 Atom 39H basis set group => 3 Atom 40C basis set group => 5 Atom 41H basis set group => 3 Atom 42C basis set group => 5 Atom 43H basis set group => 3 Atom 44C basis set group => 5 Atom 45H basis set group => 3 Atom 46C basis set group => 5 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49C basis set group => 5 Atom 50H basis set group => 3 Atom 51H basis set group => 3 ************************************************************ * 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 ... 525 # of primitive gaussian functions ... 1031 # of contracted shells ... 268 # of contracted basis functions ... 620 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 907 # of primitive gaussian functions ... 2489 # of contracted shells ... 568 # of contracted aux-basis functions ... 1752 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.83 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 ( 0.006 sec) 29317 of 36046 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.005 sec) Storage of shell pair data ... done ( 0.014 sec) Shell pair data done in ( 0.024 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.134 sec ( 0.019 min) One electron matrix time ... 0.361 sec ( 0.006 min) = 31.9% Schwartz matrix evaluation time ... 0.456 sec ( 0.008 min) = 40.2% Two index repulsion integral time ... 0.104 sec ( 0.002 min) = 9.2% Cholesky decomposition of V ... 0.155 sec ( 0.003 min) = 13.7% 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 .... 1752 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 021_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 3 Number of Electrons NEL .... 226 Basis Dimension Dim .... 620 Nuclear Repulsion ENuc .... 3786.4289527727 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 ... 1.291e-04 Time for diagonalization ... 0.066 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.059 sec Total time needed ... 0.126 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 021_Opt_OH+.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.3 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) ... 68694 ( 0.0 sec) # of grid points (after weights+screening) ... 59646 ( 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 ... 59646 Total number of batches ... 962 Average number of points per batch ... 62 Average number of grid points per atom ... 1147 Average number of shells per batch ... 175.10 (65.33%) Average number of basis functions per batch ... 416.26 (67.14%) Average number of large shells per batch ... 125.31 (71.56%) Average number of large basis fcns per batch ... 296.92 (71.33%) Maximum spatial batch extension ... 16.10, 16.17, 17.52 au Average spatial batch extension ... 0.15, 0.15, 0.15 au Time for grid setup = 0.265 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) ... 24856 ( 0.1 sec) # of grid points (after weights+screening) ... 21987 ( 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 ... 21987 Total number of batches ... 368 Average number of points per batch ... 59 Average number of grid points per atom ... 423 Average number of shells per batch ... 178.50 (66.60%) Average number of basis functions per batch ... 425.92 (68.70%) Average number of large shells per batch ... 130.17 (72.92%) Average number of large basis fcns per batch ... 309.17 (72.59%) Maximum spatial batch extension ... 14.70, 14.24, 15.53 au Average spatial batch extension ... 0.17, 0.17, 0.24 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) 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) ... 31320 ( 0.0 sec) # of grid points (after weights+screening) ... 27608 ( 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 ... 27608 Total number of batches ... 451 Average number of points per batch ... 61 Average number of grid points per atom ... 531 Average number of shells per batch ... 176.97 (66.03%) Average number of basis functions per batch ... 420.70 (67.85%) Average number of large shells per batch ... 127.87 (72.25%) Average number of large basis fcns per batch ... 302.07 (71.80%) Maximum spatial batch extension ... 13.15, 12.80, 11.67 au Average spatial batch extension ... 0.16, 0.15, 0.19 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) 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) ... 59840 ( 0.0 sec) # of grid points (after weights+screening) ... 52114 ( 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 ... 52114 Total number of batches ... 843 Average number of points per batch ... 61 Average number of grid points per atom ... 1002 Average number of shells per batch ... 176.76 (65.95%) Average number of basis functions per batch ... 421.02 (67.91%) Average number of large shells per batch ... 127.48 (72.12%) Average number of large basis fcns per batch ... 302.44 (71.84%) Maximum spatial batch extension ... 12.22, 11.96, 16.36 au Average spatial batch extension ... 0.13, 0.14, 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 = 1.211 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 Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1742 GEPOL Volume ... 3085.6875 GEPOL Surface-area ... 1358.3397 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)**** *** 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 0 -2498.78189465 -2498.7818946472 0.000003 0.000003 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** 1 -2498.78189465 0.0000000001 0.000003 0.000006 0.000005 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 2 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) ... 264456 ( 0.0 sec) # of grid points (after weights+screening) ... 223668 ( 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 ... 223668 Total number of batches ... 3521 Average number of points per batch ... 63 Average number of grid points per atom ... 4301 Average number of shells per batch ... 162.47 (60.62%) Average number of basis functions per batch ... 380.87 (61.43%) Average number of large shells per batch ... 113.37 (69.78%) Average number of large basis fcns per batch ... 266.61 (70.00%) Maximum spatial batch extension ... 13.25, 13.78, 11.47 au Average spatial batch extension ... 0.10, 0.10, 0.10 au Final grid set up in 1.5 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.000010572 Integrated number of electrons ... 226.001032243 Previous integrated no of electrons ... 226.008081608 Old exchange energy = -25.714831183 Eh New exchange energy = -25.714644158 Eh Exchange energy change after final integration = 0.000187025 Eh Total energy after final integration = -2498.781718046 Eh Final COS-X integration done in = 14.100 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2498.78171805 Eh -67995.30736 eV Components: Nuclear Repulsion : 3786.42895277 Eh 103033.96995 eV Electronic Energy : -6285.21067082 Eh -171029.27731 eV One Electron Energy: -10876.48684621 Eh -295964.25362 eV Two Electron Energy: 4591.27617539 Eh 124934.97630 eV CPCM Dielectric : -0.48738402 Eh -13.26239 eV Virial components: Potential Energy : -4986.92499947 Eh -135701.12815 eV Kinetic Energy : 2488.14328142 Eh 67705.82078 eV Virial Ratio : 2.00427565 DFT components: N(Alpha) : 114.000515876932 electrons N(Beta) : 112.000516366252 electrons N(Total) : 226.001032243184 electrons E(X) : -193.135392856347 Eh E(C) : -9.467669967674 Eh E(XC) : -202.603062824021 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.02626771 Charge-correction : 0.00826496 Eh 0.22490 eV Free-energy (cav+disp) : 0.00620520 Eh 0.16885 eV Corrected G(solv) : -2498.76724789 Eh -67994.91361 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.4808e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7649e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.1843e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.3249e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (021_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (021_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (021_Freq_OH+.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 : 2.040818 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.040818 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.529613 -6953.3143 1 1.0000 -30.021976 -816.9395 2 1.0000 -25.942331 -705.9267 3 1.0000 -25.918089 -705.2671 4 1.0000 -25.917998 -705.2646 5 1.0000 -19.027608 -517.7675 6 1.0000 -14.306825 -389.3085 7 1.0000 -14.273995 -388.4151 8 1.0000 -14.273834 -388.4108 9 1.0000 -14.269015 -388.2796 10 1.0000 -14.268970 -388.2784 11 1.0000 -10.168629 -276.7025 12 1.0000 -10.163592 -276.5654 13 1.0000 -10.163334 -276.5584 14 1.0000 -10.156789 -276.3803 15 1.0000 -10.156767 -276.3797 16 1.0000 -10.144492 -276.0457 17 1.0000 -10.144110 -276.0353 18 1.0000 -10.140297 -275.9315 19 1.0000 -10.140131 -275.9270 20 1.0000 -10.136702 -275.8337 21 1.0000 -10.136685 -275.8332 22 1.0000 -10.111904 -275.1589 23 1.0000 -10.111649 -275.1520 24 1.0000 -10.109022 -275.0805 25 1.0000 -10.108717 -275.0722 26 1.0000 -10.105651 -274.9888 27 1.0000 -10.105573 -274.9866 28 1.0000 -10.102788 -274.9108 29 1.0000 -10.102559 -274.9046 30 1.0000 -10.100305 -274.8433 31 1.0000 -10.100264 -274.8422 32 1.0000 -10.097180 -274.7582 33 1.0000 -10.097139 -274.7571 34 1.0000 -3.566082 -97.0380 35 1.0000 -2.388578 -64.9965 36 1.0000 -2.340176 -63.6794 37 1.0000 -2.338308 -63.6286 38 1.0000 -1.045108 -28.4388 39 1.0000 -1.021732 -27.8027 40 1.0000 -1.008881 -27.4531 41 1.0000 -1.005506 -27.3612 42 1.0000 -0.999378 -27.1945 43 1.0000 -0.985134 -26.8069 44 1.0000 -0.854554 -23.2536 45 1.0000 -0.832743 -22.6601 46 1.0000 -0.830657 -22.6033 47 1.0000 -0.827705 -22.5230 48 1.0000 -0.825672 -22.4677 49 1.0000 -0.823550 -22.4099 50 1.0000 -0.803189 -21.8559 51 1.0000 -0.798564 -21.7300 52 1.0000 -0.744128 -20.2488 53 1.0000 -0.742392 -20.2015 54 1.0000 -0.694660 -18.9027 55 1.0000 -0.684585 -18.6285 56 1.0000 -0.674283 -18.3482 57 1.0000 -0.674216 -18.3464 58 1.0000 -0.668036 -18.1782 59 1.0000 -0.659039 -17.9334 60 1.0000 -0.643532 -17.5114 61 1.0000 -0.641556 -17.4576 62 1.0000 -0.625389 -17.0177 63 1.0000 -0.593568 -16.1518 64 1.0000 -0.581244 -15.8165 65 1.0000 -0.572803 -15.5868 66 1.0000 -0.561535 -15.2801 67 1.0000 -0.554815 -15.0973 68 1.0000 -0.550189 -14.9714 69 1.0000 -0.543381 -14.7861 70 1.0000 -0.531730 -14.4691 71 1.0000 -0.526071 -14.3151 72 1.0000 -0.517942 -14.0939 73 1.0000 -0.515610 -14.0305 74 1.0000 -0.503664 -13.7054 75 1.0000 -0.488376 -13.2894 76 1.0000 -0.487351 -13.2615 77 1.0000 -0.485553 -13.2126 78 1.0000 -0.480869 -13.0851 79 1.0000 -0.480469 -13.0742 80 1.0000 -0.477937 -13.0053 81 1.0000 -0.477360 -12.9896 82 1.0000 -0.476245 -12.9593 83 1.0000 -0.473577 -12.8867 84 1.0000 -0.465628 -12.6704 85 1.0000 -0.465157 -12.6576 86 1.0000 -0.461605 -12.5609 87 1.0000 -0.453465 -12.3394 88 1.0000 -0.450447 -12.2573 89 1.0000 -0.446113 -12.1393 90 1.0000 -0.444989 -12.1088 91 1.0000 -0.438066 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0.0000 8.397580 228.5098 602 0.0000 8.438609 229.6262 603 0.0000 8.449072 229.9109 604 0.0000 8.492457 231.0915 605 0.0000 8.551216 232.6904 606 0.0000 8.660918 235.6756 607 0.0000 9.105001 247.7597 608 0.0000 9.216196 250.7854 609 0.0000 9.217846 250.8303 610 0.0000 9.295590 252.9459 611 0.0000 9.528787 259.2915 612 0.0000 9.538273 259.5496 613 0.0000 9.683272 263.4952 614 0.0000 31.900192 868.0483 615 0.0000 32.028709 871.5455 616 0.0000 32.033998 871.6894 617 0.0000 32.082928 873.0208 618 0.0000 32.222514 876.8192 619 0.0000 43.792714 1191.6603 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: -0.066730 1.843359 1 O : -0.451475 0.326969 2 H : 0.403296 0.005684 3 N : -0.145883 -0.036217 4 N : -0.139971 -0.036114 5 N : -0.155500 -0.031198 6 N : -0.152147 -0.031992 7 N : -0.958657 -0.054223 8 C : 0.177730 0.000918 9 C : -0.116805 -0.001339 10 H : 0.134410 -0.000639 11 C : -0.009445 0.005904 12 H : 0.153438 -0.000440 13 C : -0.017059 -0.002399 14 H : 0.152731 -0.000018 15 C : 0.072703 0.004800 16 H : 0.167566 -0.001205 17 C : 0.156842 -0.000978 18 C : -0.120378 -0.002126 19 H : 0.129820 -0.000779 20 C : -0.005534 0.002202 21 H : 0.148192 -0.000240 22 C : -0.032749 0.000588 23 H : 0.147512 0.000468 24 C : 0.043298 0.001416 25 H : 0.171132 -0.000805 26 C : 0.171370 0.000940 27 C : -0.117366 -0.001329 28 H : 0.134813 -0.000631 29 C : -0.007833 0.005890 30 H : 0.153444 -0.000438 31 C : -0.017790 -0.002397 32 H : 0.152915 -0.000022 33 C : 0.070205 0.004786 34 H : 0.168268 -0.001206 35 C : 0.158501 -0.001055 36 C : -0.122061 -0.002112 37 H : 0.129923 -0.000782 38 C : -0.004394 0.002083 39 H : 0.148049 -0.000238 40 C : -0.033710 0.000471 41 H : 0.147193 0.000466 42 C : 0.043179 0.001453 43 H : 0.170952 -0.000853 44 C : 0.366526 -0.000165 45 H : 0.150567 -0.002334 46 C : 0.352759 0.004346 47 H : 0.195791 -0.000126 48 H : 0.177570 -0.001281 49 C : 0.345930 0.004332 50 H : 0.200466 -0.000160 51 H : 0.178394 -0.001234 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.737855 s : 6.737855 pz : 4.164147 p : 12.747880 px : 4.290792 py : 4.292941 dz2 : 1.007045 d : 6.562762 dxz : 1.303165 dyz : 1.307382 dx2y2 : 1.065216 dxy : 1.879954 f0 : 0.005277 f : 0.018083 f+1 : 0.003113 f-1 : 0.003125 f+2 : 0.000818 f-2 : 0.000158 f+3 : 0.002810 f-3 : 0.002782 g0 : 0.000055 g : 0.000150 g+1 : 0.000025 g-1 : 0.000025 g+2 : 0.000005 g-2 : 0.000009 g+3 : 0.000004 g-3 : 0.000004 g+4 : 0.000014 g-4 : 0.000008 1 O s : 3.798688 s : 3.798688 pz : 1.446492 p : 4.631683 px : 1.587882 py : 1.597310 dz2 : 0.004420 d : 0.019629 dxz : 0.004726 dyz : 0.004618 dx2y2 : 0.001184 dxy : 0.004682 f0 : 0.000385 f : 0.001474 f+1 : 0.000235 f-1 : 0.000236 f+2 : 0.000044 f-2 : 0.000350 f+3 : 0.000101 f-3 : 0.000124 2 H s : 0.550401 s : 0.550401 pz : 0.014929 p : 0.046302 px : 0.015892 py : 0.015481 3 N s : 3.399120 s : 3.399120 pz : 1.168754 p : 3.673928 px : 1.236101 py : 1.269073 dz2 : 0.017800 d : 0.067880 dxz : 0.014046 dyz : 0.012318 dx2y2 : 0.011516 dxy : 0.012200 f0 : 0.000864 f : 0.004955 f+1 : 0.000768 f-1 : 0.000789 f+2 : 0.000908 f-2 : 0.000732 f+3 : 0.000500 f-3 : 0.000394 4 N s : 3.398777 s : 3.398777 pz : 1.161247 p : 3.668590 px : 1.275527 py : 1.231816 dz2 : 0.017746 d : 0.067660 dxz : 0.012203 dyz : 0.014103 dx2y2 : 0.011141 dxy : 0.012466 f0 : 0.000865 f : 0.004945 f+1 : 0.000763 f-1 : 0.000792 f+2 : 0.000902 f-2 : 0.000734 f+3 : 0.000394 f-3 : 0.000495 5 N s : 3.427542 s : 3.427542 pz : 1.080511 p : 3.653357 px : 1.237600 py : 1.335246 dz2 : 0.018003 d : 0.069693 dxz : 0.014702 dyz : 0.017941 dx2y2 : 0.007773 dxy : 0.011275 f0 : 0.001047 f : 0.004908 f+1 : 0.000925 f-1 : 0.000956 f+2 : 0.000601 f-2 : 0.000575 f+3 : 0.000419 f-3 : 0.000385 6 N s : 3.425686 s : 3.425686 pz : 1.079261 p : 3.651794 px : 1.333724 py : 1.238810 dz2 : 0.017989 d : 0.069754 dxz : 0.018006 dyz : 0.014716 dx2y2 : 0.007821 dxy : 0.011223 f0 : 0.001048 f : 0.004913 f+1 : 0.000967 f-1 : 0.000922 f+2 : 0.000602 f-2 : 0.000567 f+3 : 0.000384 f-3 : 0.000424 7 N s : 3.619310 s : 3.619310 pz : 1.449688 p : 4.241144 px : 1.391386 py : 1.400070 dz2 : 0.013070 d : 0.094702 dxz : 0.018133 dyz : 0.018093 dx2y2 : 0.024716 dxy : 0.020691 f0 : 0.000445 f : 0.003501 f+1 : 0.000483 f-1 : 0.000485 f+2 : 0.000375 f-2 : 0.000386 f+3 : 0.000706 f-3 : 0.000621 8 C s : 2.945817 s : 2.945817 pz : 1.040270 p : 2.816102 px : 0.830422 py : 0.945410 dz2 : 0.015452 d : 0.060351 dxz : 0.016792 dyz : 0.009317 dx2y2 : 0.008324 dxy : 0.010466 9 C s : 3.359064 s : 3.359064 pz : 0.842212 p : 2.722969 px : 0.975908 py : 0.904849 dz2 : 0.008208 d : 0.034772 dxz : 0.008866 dyz : 0.005066 dx2y2 : 0.006661 dxy : 0.005971 10 H s : 0.865590 s : 0.865590 11 C s : 3.232360 s : 3.232360 pz : 0.936386 p : 2.740581 px : 0.912053 py : 0.892142 dz2 : 0.008765 d : 0.036504 dxz : 0.009893 dyz : 0.005382 dx2y2 : 0.007828 dxy : 0.004636 12 H s : 0.846562 s : 0.846562 13 C s : 3.211149 s : 3.211149 pz : 0.911454 p : 2.771295 px : 0.928365 py : 0.931476 dz2 : 0.006854 d : 0.034615 dxz : 0.011064 dyz : 0.004855 dx2y2 : 0.005944 dxy : 0.005898 14 H s : 0.847269 s : 0.847269 15 C s : 3.274703 s : 3.274703 pz : 0.843958 p : 2.598030 px : 0.882234 py : 0.871838 dz2 : 0.009719 d : 0.054563 dxz : 0.018440 dyz : 0.006541 dx2y2 : 0.008232 dxy : 0.011630 16 H s : 0.832434 s : 0.832434 17 C s : 2.948836 s : 2.948836 pz : 1.028657 p : 2.833748 px : 0.879245 py : 0.925845 dz2 : 0.017398 d : 0.060574 dxz : 0.020079 dyz : 0.008912 dx2y2 : 0.006013 dxy : 0.008172 18 C s : 3.341886 s : 3.341886 pz : 0.818073 p : 2.743999 px : 0.975650 py : 0.950276 dz2 : 0.011044 d : 0.034493 dxz : 0.009605 dyz : 0.003221 dx2y2 : 0.005656 dxy : 0.004965 19 H s : 0.870180 s : 0.870180 20 C s : 3.229627 s : 3.229627 pz : 0.957446 p : 2.739168 px : 0.902509 py : 0.879213 dz2 : 0.010352 d : 0.036738 dxz : 0.010903 dyz : 0.005893 dx2y2 : 0.006469 dxy : 0.003121 21 H s : 0.851808 s : 0.851808 22 C s : 3.216212 s : 3.216212 pz : 0.902281 p : 2.781628 px : 0.934119 py : 0.945228 dz2 : 0.008845 d : 0.034909 dxz : 0.012656 dyz : 0.003869 dx2y2 : 0.005211 dxy : 0.004328 23 H s : 0.852488 s : 0.852488 24 C s : 3.285489 s : 3.285489 pz : 0.847350 p : 2.616964 px : 0.872950 py : 0.896664 dz2 : 0.012779 d : 0.054248 dxz : 0.021982 dyz : 0.004562 dx2y2 : 0.006510 dxy : 0.008415 25 H s : 0.828868 s : 0.828868 26 C s : 2.951051 s : 2.951051 pz : 1.038805 p : 2.817271 px : 0.948859 py : 0.829607 dz2 : 0.015445 d : 0.060307 dxz : 0.009374 dyz : 0.016742 dx2y2 : 0.008504 dxy : 0.010242 27 C s : 3.359207 s : 3.359207 pz : 0.842923 p : 2.723391 px : 0.905427 py : 0.975040 dz2 : 0.008245 d : 0.034768 dxz : 0.005037 dyz : 0.008877 dx2y2 : 0.006610 dxy : 0.005999 28 H s : 0.865187 s : 0.865187 29 C s : 3.231986 s : 3.231986 pz : 0.936507 p : 2.739349 px : 0.890308 py : 0.912533 dz2 : 0.008793 d : 0.036498 dxz : 0.005324 dyz : 0.009970 dx2y2 : 0.007707 dxy : 0.004706 30 H s : 0.846556 s : 0.846556 31 C s : 3.212716 s : 3.212716 pz : 0.911352 p : 2.770466 px : 0.931822 py : 0.927292 dz2 : 0.006881 d : 0.034608 dxz : 0.004693 dyz : 0.011236 dx2y2 : 0.005979 dxy : 0.005818 32 H s : 0.847085 s : 0.847085 33 C s : 3.274525 s : 3.274525 pz : 0.844357 p : 2.600675 px : 0.869009 py : 0.887309 dz2 : 0.009780 d : 0.054595 dxz : 0.006384 dyz : 0.018628 dx2y2 : 0.008341 dxy : 0.011461 34 H s : 0.831732 s : 0.831732 35 C s : 2.948583 s : 2.948583 pz : 1.027962 p : 2.832313 px : 0.926623 py : 0.877729 dz2 : 0.017409 d : 0.060603 dxz : 0.009016 dyz : 0.020035 dx2y2 : 0.006054 dxy : 0.008088 36 C s : 3.342398 s : 3.342398 pz : 0.818199 p : 2.745171 px : 0.951559 py : 0.975413 dz2 : 0.011076 d : 0.034492 dxz : 0.003230 dyz : 0.009581 dx2y2 : 0.005637 dxy : 0.004968 37 H s : 0.870077 s : 0.870077 38 C s : 3.228581 s : 3.228581 pz : 0.957661 p : 2.739073 px : 0.879450 py : 0.901962 dz2 : 0.010363 d : 0.036741 dxz : 0.005939 dyz : 0.010877 dx2y2 : 0.006381 dxy : 0.003180 39 H s : 0.851951 s : 0.851951 40 C s : 3.216411 s : 3.216411 pz : 0.902790 p : 2.782379 px : 0.945012 py : 0.934577 dz2 : 0.008863 d : 0.034919 dxz : 0.003956 dyz : 0.012578 dx2y2 : 0.005165 dxy : 0.004357 41 H s : 0.852807 s : 0.852807 42 C s : 3.286263 s : 3.286263 pz : 0.845992 p : 2.616323 px : 0.898156 py : 0.872175 dz2 : 0.012813 d : 0.054236 dxz : 0.004653 dyz : 0.021891 dx2y2 : 0.006523 dxy : 0.008357 43 H s : 0.829048 s : 0.829048 44 C s : 2.919062 s : 2.919062 pz : 1.037964 p : 2.660834 px : 0.807077 py : 0.815793 dz2 : 0.011297 d : 0.053578 dxz : 0.009338 dyz : 0.009254 dx2y2 : 0.007708 dxy : 0.015981 45 H s : 0.849433 s : 0.849433 46 C s : 2.717301 s : 2.717301 pz : 1.071839 p : 2.883263 px : 0.742618 py : 1.068807 dz2 : 0.009121 d : 0.046676 dxz : 0.011926 dyz : 0.005615 dx2y2 : 0.013234 dxy : 0.006780 47 H s : 0.804209 s : 0.804209 48 H s : 0.822430 s : 0.822430 49 C s : 2.720870 s : 2.720870 pz : 1.071448 p : 2.886591 px : 1.076592 py : 0.738551 dz2 : 0.008961 d : 0.046609 dxz : 0.005803 dyz : 0.011906 dx2y2 : 0.013680 dxy : 0.006260 50 H s : 0.799534 s : 0.799534 51 H s : 0.821606 s : 0.821606 SPIN 0 Fes : 0.045442 s : 0.045442 pz : 0.007193 p : 0.010759 px : 0.001872 py : 0.001694 dz2 : 0.115545 d : 1.786411 dxz : 0.721623 dyz : 0.720756 dx2y2 : 0.131479 dxy : 0.097008 f0 : 0.000048 f : 0.000750 f+1 : 0.000270 f-1 : 0.000279 f+2 : -0.000015 f-2 : 0.000008 f+3 : 0.000082 f-3 : 0.000077 g0 : -0.000005 g : -0.000003 g+1 : 0.000001 g-1 : 0.000001 g+2 : -0.000010 g-2 : 0.000007 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.007825 s : 0.007825 pz : 0.006753 p : 0.318130 px : 0.151502 py : 0.159875 dz2 : 0.000016 d : 0.000988 dxz : 0.000407 dyz : 0.000375 dx2y2 : 0.000191 dxy : -0.000000 f0 : 0.000004 f : 0.000026 f+1 : 0.000037 f-1 : 0.000033 f+2 : 0.000001 f-2 : -0.000020 f+3 : -0.000013 f-3 : -0.000016 2 H s : 0.003775 s : 0.003775 pz : 0.000182 p : 0.001909 px : 0.000817 py : 0.000911 3 N s : -0.003800 s : -0.003800 pz : -0.005083 p : -0.033120 px : -0.027249 py : -0.000788 dz2 : 0.000084 d : 0.000650 dxz : 0.000602 dyz : 0.000013 dx2y2 : 0.000197 dxy : -0.000246 f0 : 0.000033 f : 0.000053 f+1 : 0.000013 f-1 : -0.000000 f+2 : 0.000008 f-2 : 0.000000 f+3 : 0.000006 f-3 : -0.000006 4 N s : -0.003768 s : -0.003768 pz : -0.005024 p : -0.033046 px : -0.000850 py : -0.027172 dz2 : 0.000085 d : 0.000647 dxz : 0.000003 dyz : 0.000608 dx2y2 : 0.000174 dxy : -0.000223 f0 : 0.000033 f : 0.000052 f+1 : -0.000001 f-1 : 0.000013 f+2 : 0.000007 f-2 : 0.000001 f+3 : -0.000006 f-3 : 0.000005 5 N s : -0.005490 s : -0.005490 pz : -0.004411 p : -0.026673 px : -0.023551 py : 0.001289 dz2 : 0.000205 d : 0.000906 dxz : 0.000758 dyz : -0.000035 dx2y2 : 0.000225 dxy : -0.000248 f0 : 0.000027 f : 0.000059 f+1 : 0.000016 f-1 : 0.000004 f+2 : 0.000010 f-2 : 0.000002 f+3 : 0.000002 f-3 : -0.000003 6 N s : -0.005578 s : -0.005578 pz : -0.004478 p : -0.027371 px : 0.001003 py : -0.023896 dz2 : 0.000207 d : 0.000899 dxz : -0.000028 dyz : 0.000747 dx2y2 : 0.000238 dxy : -0.000265 f0 : 0.000028 f : 0.000059 f+1 : 0.000004 f-1 : 0.000016 f+2 : 0.000011 f-2 : 0.000002 f+3 : -0.000004 f-3 : 0.000003 7 N s : -0.004649 s : -0.004649 pz : -0.048023 p : -0.051386 px : -0.001712 py : -0.001651 dz2 : 0.000354 d : 0.001672 dxz : 0.000580 dyz : 0.000608 dx2y2 : 0.000009 dxy : 0.000121 f0 : 0.000019 f : 0.000139 f+1 : 0.000058 f-1 : 0.000057 f+2 : 0.000003 f-2 : -0.000002 f+3 : 0.000002 f-3 : 0.000003 8 C s : -0.000309 s : -0.000309 pz : -0.001390 p : 0.001459 px : 0.001096 py : 0.001753 dz2 : -0.000059 d : -0.000233 dxz : -0.000111 dyz : -0.000039 dx2y2 : -0.000031 dxy : 0.000008 9 C s : 0.000009 s : 0.000009 pz : 0.000013 p : -0.001345 px : -0.001689 py : 0.000331 dz2 : -0.000014 d : -0.000003 dxz : -0.000001 dyz : -0.000005 dx2y2 : -0.000008 dxy : 0.000026 10 H s : -0.000639 s : -0.000639 11 C s : 0.000650 s : 0.000650 pz : 0.001644 p : 0.005276 px : 0.000365 py : 0.003266 dz2 : 0.000002 d : -0.000022 dxz : -0.000002 dyz : -0.000010 dx2y2 : -0.000010 dxy : -0.000002 12 H s : -0.000440 s : -0.000440 13 C s : -0.000324 s : -0.000324 pz : -0.000320 p : -0.002129 px : -0.001895 py : 0.000086 dz2 : 0.000008 d : 0.000054 dxz : -0.000006 dyz : 0.000008 dx2y2 : 0.000005 dxy : 0.000039 14 H s : -0.000018 s : -0.000018 15 C s : 0.000270 s : 0.000270 pz : 0.000490 p : 0.004798 px : 0.000212 py : 0.004095 dz2 : -0.000127 d : -0.000268 dxz : -0.000017 dyz : -0.000055 dx2y2 : -0.000076 dxy : 0.000008 16 H s : -0.001205 s : -0.001205 17 C s : -0.000385 s : -0.000385 pz : -0.002253 p : -0.000436 px : 0.000452 py : 0.001365 dz2 : -0.000087 d : -0.000157 dxz : -0.000049 dyz : 0.000013 dx2y2 : -0.000028 dxy : -0.000006 18 C s : -0.000145 s : -0.000145 pz : -0.000193 p : -0.001945 px : -0.001430 py : -0.000322 dz2 : -0.000023 d : -0.000036 dxz : -0.000018 dyz : 0.000002 dx2y2 : -0.000007 dxy : 0.000011 19 H s : -0.000779 s : -0.000779 20 C s : 0.000232 s : 0.000232 pz : 0.000293 p : 0.001981 px : 0.000197 py : 0.001491 dz2 : -0.000014 d : -0.000011 dxz : -0.000000 dyz : 0.000009 dx2y2 : -0.000005 dxy : -0.000001 21 H s : -0.000240 s : -0.000240 22 C s : 0.000067 s : 0.000067 pz : -0.000062 p : 0.000477 px : -0.001131 py : 0.001670 dz2 : -0.000002 d : 0.000044 dxz : 0.000049 dyz : 0.000004 dx2y2 : -0.000002 dxy : -0.000005 23 H s : 0.000468 s : 0.000468 24 C s : -0.000301 s : -0.000301 pz : 0.001833 p : 0.001881 px : 0.000624 py : -0.000575 dz2 : -0.000154 d : -0.000164 dxz : -0.000012 dyz : 0.000015 dx2y2 : -0.000031 dxy : 0.000018 25 H s : -0.000805 s : -0.000805 26 C s : -0.000312 s : -0.000312 pz : -0.001389 p : 0.001482 px : 0.001753 py : 0.001118 dz2 : -0.000059 d : -0.000231 dxz : -0.000032 dyz : -0.000117 dx2y2 : -0.000028 dxy : 0.000004 27 C s : 0.000009 s : 0.000009 pz : 0.000008 p : -0.001335 px : 0.000288 py : -0.001632 dz2 : -0.000014 d : -0.000002 dxz : -0.000005 dyz : -0.000001 dx2y2 : -0.000010 dxy : 0.000028 28 H s : -0.000631 s : -0.000631 29 C s : 0.000648 s : 0.000648 pz : 0.001626 p : 0.005264 px : 0.003326 py : 0.000312 dz2 : 0.000002 d : -0.000022 dxz : -0.000010 dyz : -0.000002 dx2y2 : -0.000010 dxy : -0.000001 30 H s : -0.000438 s : -0.000438 31 C s : -0.000324 s : -0.000324 pz : -0.000321 p : -0.002126 px : 0.000043 py : -0.001849 dz2 : 0.000008 d : 0.000053 dxz : 0.000010 dyz : -0.000008 dx2y2 : 0.000009 dxy : 0.000034 32 H s : -0.000022 s : -0.000022 33 C s : 0.000283 s : 0.000283 pz : 0.000477 p : 0.004770 px : 0.003850 py : 0.000443 dz2 : -0.000128 d : -0.000267 dxz : -0.000053 dyz : -0.000018 dx2y2 : -0.000080 dxy : 0.000012 34 H s : -0.001206 s : -0.001206 35 C s : -0.000393 s : -0.000393 pz : -0.002232 p : -0.000499 px : 0.001259 py : 0.000473 dz2 : -0.000089 d : -0.000163 dxz : 0.000011 dyz : -0.000051 dx2y2 : -0.000029 dxy : -0.000005 36 C s : -0.000139 s : -0.000139 pz : -0.000188 p : -0.001936 px : -0.000315 py : -0.001433 dz2 : -0.000023 d : -0.000037 dxz : 0.000002 dyz : -0.000018 dx2y2 : -0.000007 dxy : 0.000009 37 H s : -0.000782 s : -0.000782 38 C s : 0.000219 s : 0.000219 pz : 0.000285 p : 0.001875 px : 0.001376 py : 0.000215 dz2 : -0.000014 d : -0.000011 dxz : 0.000009 dyz : -0.000001 dx2y2 : -0.000005 dxy : -0.000001 39 H s : -0.000238 s : -0.000238 40 C s : 0.000057 s : 0.000057 pz : -0.000064 p : 0.000370 px : 0.001713 py : -0.001279 dz2 : -0.000002 d : 0.000043 dxz : 0.000002 dyz : 0.000052 dx2y2 : -0.000003 dxy : -0.000004 41 H s : 0.000466 s : 0.000466 42 C s : -0.000306 s : -0.000306 pz : 0.001929 p : 0.001931 px : -0.000479 py : 0.000481 dz2 : -0.000160 d : -0.000172 dxz : 0.000016 dyz : -0.000013 dx2y2 : -0.000027 dxy : 0.000011 43 H s : -0.000853 s : -0.000853 44 C s : -0.000975 s : -0.000975 pz : -0.000231 p : 0.001069 px : 0.000759 py : 0.000541 dz2 : -0.000015 d : -0.000259 dxz : -0.000119 dyz : -0.000106 dx2y2 : 0.000017 dxy : -0.000036 45 H s : -0.002334 s : -0.002334 46 C s : 0.000002 s : 0.000002 pz : -0.000225 p : 0.004610 px : 0.004380 py : 0.000456 dz2 : -0.000055 d : -0.000267 dxz : -0.000152 dyz : 0.000006 dx2y2 : -0.000055 dxy : -0.000012 47 H s : -0.000126 s : -0.000126 48 H s : -0.001281 s : -0.001281 49 C s : -0.000008 s : -0.000008 pz : -0.000220 p : 0.004606 px : 0.000408 py : 0.004418 dz2 : -0.000053 d : -0.000266 dxz : 0.000006 dyz : -0.000151 dx2y2 : -0.000057 dxy : -0.000011 50 H s : -0.000160 s : -0.000160 51 H s : -0.001234 s : -0.001234 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.660520 1.775138 1 O : -0.030069 0.324780 2 H : 0.217244 0.011846 3 N : -0.446012 -0.022652 4 N : -0.446517 -0.022622 5 N : -0.445512 -0.013567 6 N : -0.445427 -0.014232 7 N : -0.563386 -0.040322 8 C : 0.295304 -0.000660 9 C : -0.057355 -0.000998 10 H : 0.177231 -0.000485 11 C : -0.027139 0.004960 12 H : 0.172104 -0.000292 13 C : -0.063400 -0.001597 14 H : 0.175110 0.000018 15 C : 0.263054 0.001974 16 H : 0.194613 -0.001125 17 C : 0.298620 -0.001822 18 C : -0.064806 -0.001621 19 H : 0.173360 -0.000613 20 C : -0.034265 0.001867 21 H : 0.169181 -0.000182 22 C : -0.072100 0.000530 23 H : 0.172289 0.000404 24 C : 0.248035 -0.000192 25 H : 0.194587 -0.000934 26 C : 0.293662 -0.000635 27 C : -0.058031 -0.000991 28 H : 0.177296 -0.000479 29 C : -0.026691 0.004948 30 H : 0.172262 -0.000290 31 C : -0.063152 -0.001597 32 H : 0.175256 0.000016 33 C : 0.262851 0.001955 34 H : 0.194167 -0.001120 35 C : 0.299021 -0.001891 36 C : -0.065090 -0.001626 37 H : 0.173291 -0.000614 38 C : -0.034180 0.001764 39 H : 0.169262 -0.000183 40 C : -0.072068 0.000430 41 H : 0.172169 0.000402 42 C : 0.247483 -0.000194 43 H : 0.194640 -0.000969 44 C : 0.204929 0.001413 45 H : 0.197351 -0.001887 46 C : 0.103219 0.002984 47 H : 0.198436 -0.000022 48 H : 0.193287 -0.000995 49 C : 0.102482 0.002987 50 H : 0.200578 -0.000051 51 H : 0.193350 -0.000957 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.253098 s : 6.253098 pz : 4.354343 p : 13.090995 px : 4.368208 py : 4.368443 dz2 : 1.250359 d : 7.270405 dxz : 1.406852 dyz : 1.408940 dx2y2 : 1.223440 dxy : 1.980815 f0 : 0.016138 f : 0.045716 f+1 : 0.006904 f-1 : 0.006932 f+2 : 0.001953 f-2 : 0.000242 f+3 : 0.006818 f-3 : 0.006730 g0 : 0.000115 g : 0.000307 g+1 : 0.000048 g-1 : 0.000048 g+2 : 0.000017 g-2 : 0.000012 g+3 : 0.000010 g-3 : 0.000010 g+4 : 0.000028 g-4 : 0.000019 1 O s : 3.448748 s : 3.448748 pz : 1.448444 p : 4.536517 px : 1.541040 py : 1.547033 dz2 : 0.013494 d : 0.041730 dxz : 0.010297 dyz : 0.010053 dx2y2 : 0.000923 dxy : 0.006962 f0 : 0.001013 f : 0.003075 f+1 : 0.000538 f-1 : 0.000539 f+2 : 0.000042 f-2 : 0.000633 f+3 : 0.000134 f-3 : 0.000176 2 H s : 0.621995 s : 0.621995 pz : 0.044893 p : 0.160761 px : 0.058972 py : 0.056896 3 N s : 3.169040 s : 3.169040 pz : 1.309475 p : 3.967199 px : 1.357677 py : 1.300047 dz2 : 0.076570 d : 0.284805 dxz : 0.069149 dyz : 0.055231 dx2y2 : 0.041410 dxy : 0.042445 f0 : 0.003823 f : 0.024968 f+1 : 0.004962 f-1 : 0.004315 f+2 : 0.003809 f-2 : 0.003870 f+3 : 0.002028 f-3 : 0.002161 4 N s : 3.169546 s : 3.169546 pz : 1.309273 p : 3.967591 px : 1.299144 py : 1.359174 dz2 : 0.076684 d : 0.284437 dxz : 0.054669 dyz : 0.069765 dx2y2 : 0.041327 dxy : 0.041992 f0 : 0.003836 f : 0.024943 f+1 : 0.004172 f-1 : 0.005099 f+2 : 0.003747 f-2 : 0.003933 f+3 : 0.002087 f-3 : 0.002069 5 N s : 3.173122 s : 3.173122 pz : 1.307969 p : 3.966461 px : 1.357828 py : 1.300664 dz2 : 0.086145 d : 0.281333 dxz : 0.081348 dyz : 0.058169 dx2y2 : 0.027124 dxy : 0.028546 f0 : 0.006140 f : 0.024597 f+1 : 0.005662 f-1 : 0.002950 f+2 : 0.003999 f-2 : 0.003557 f+3 : 0.001120 f-3 : 0.001169 6 N s : 3.172810 s : 3.172810 pz : 1.308066 p : 3.966452 px : 1.301500 py : 1.356887 dz2 : 0.086263 d : 0.281554 dxz : 0.058399 dyz : 0.081383 dx2y2 : 0.026960 dxy : 0.028549 f0 : 0.006176 f : 0.024610 f+1 : 0.002989 f-1 : 0.005614 f+2 : 0.004005 f-2 : 0.003547 f+3 : 0.001175 f-3 : 0.001104 7 N s : 3.186618 s : 3.186618 pz : 1.432783 p : 4.045866 px : 1.305857 py : 1.307227 dz2 : 0.047431 d : 0.309614 dxz : 0.047788 dyz : 0.048044 dx2y2 : 0.079429 dxy : 0.086921 f0 : 0.001699 f : 0.021288 f+1 : 0.002622 f-1 : 0.002635 f+2 : 0.003022 f-2 : 0.003039 f+3 : 0.004292 f-3 : 0.003979 8 C s : 2.745281 s : 2.745281 pz : 0.911501 p : 2.816695 px : 1.014411 py : 0.890784 dz2 : 0.032474 d : 0.142720 dxz : 0.045909 dyz : 0.019237 dx2y2 : 0.020528 dxy : 0.024572 9 C s : 2.894191 s : 2.894191 pz : 1.058299 p : 3.075118 px : 1.046080 py : 0.970739 dz2 : 0.019526 d : 0.088046 dxz : 0.024756 dyz : 0.009993 dx2y2 : 0.019215 dxy : 0.014556 10 H s : 0.822769 s : 0.822769 11 C s : 2.903984 s : 2.903984 pz : 1.035522 p : 3.032888 px : 1.086849 py : 0.910517 dz2 : 0.022452 d : 0.090266 dxz : 0.026598 dyz : 0.014413 dx2y2 : 0.016578 dxy : 0.010225 12 H s : 0.827896 s : 0.827896 13 C s : 2.896824 s : 2.896824 pz : 1.053295 p : 3.079376 px : 1.059617 py : 0.966464 dz2 : 0.017811 d : 0.087200 dxz : 0.029593 dyz : 0.011213 dx2y2 : 0.015595 dxy : 0.012988 14 H s : 0.824890 s : 0.824890 15 C s : 2.795950 s : 2.795950 pz : 0.962705 p : 2.817977 px : 0.985588 py : 0.869684 dz2 : 0.024712 d : 0.123019 dxz : 0.036973 dyz : 0.013035 dx2y2 : 0.024284 dxy : 0.024015 16 H s : 0.805387 s : 0.805387 17 C s : 2.747548 s : 2.747548 pz : 0.914135 p : 2.811800 px : 1.021577 py : 0.876087 dz2 : 0.037258 d : 0.142033 dxz : 0.054238 dyz : 0.017597 dx2y2 : 0.016206 dxy : 0.016734 18 C s : 2.892539 s : 2.892539 pz : 1.085151 p : 3.085035 px : 1.045567 py : 0.954317 dz2 : 0.027000 d : 0.087233 dxz : 0.027915 dyz : 0.005263 dx2y2 : 0.016499 dxy : 0.010555 19 H s : 0.826640 s : 0.826640 20 C s : 2.902730 s : 2.902730 pz : 1.078446 p : 3.040464 px : 1.087961 py : 0.874058 dz2 : 0.029726 d : 0.091070 dxz : 0.030927 dyz : 0.012601 dx2y2 : 0.012838 dxy : 0.004979 21 H s : 0.830819 s : 0.830819 22 C s : 2.895707 s : 2.895707 pz : 1.083622 p : 3.088623 px : 1.060953 py : 0.944049 dz2 : 0.024162 d : 0.087770 dxz : 0.034305 dyz : 0.007180 dx2y2 : 0.013749 dxy : 0.008374 23 H s : 0.827711 s : 0.827711 24 C s : 2.795137 s : 2.795137 pz : 0.979533 p : 2.834112 px : 0.993089 py : 0.861489 dz2 : 0.032928 d : 0.122716 dxz : 0.044393 dyz : 0.007889 dx2y2 : 0.019715 dxy : 0.017790 25 H s : 0.805413 s : 0.805413 26 C s : 2.745700 s : 2.745700 pz : 0.911794 p : 2.818000 px : 0.891488 py : 1.014718 dz2 : 0.032485 d : 0.142638 dxz : 0.019214 dyz : 0.045966 dx2y2 : 0.020892 dxy : 0.024082 27 C s : 2.894324 s : 2.894324 pz : 1.058975 p : 3.075650 px : 0.969313 py : 1.047362 dz2 : 0.019620 d : 0.088057 dxz : 0.009763 dyz : 0.024968 dx2y2 : 0.019266 dxy : 0.014440 28 H s : 0.822704 s : 0.822704 29 C s : 2.904053 s : 2.904053 pz : 1.036109 p : 3.032378 px : 0.908017 py : 1.088252 dz2 : 0.022567 d : 0.090260 dxz : 0.014122 dyz : 0.026922 dx2y2 : 0.016424 dxy : 0.010226 30 H s : 0.827738 s : 0.827738 31 C s : 2.896920 s : 2.896920 pz : 1.053881 p : 3.079047 px : 0.964553 py : 1.060612 dz2 : 0.017905 d : 0.087185 dxz : 0.010994 dyz : 0.029810 dx2y2 : 0.015565 dxy : 0.012911 32 H s : 0.824744 s : 0.824744 33 C s : 2.795966 s : 2.795966 pz : 0.962930 p : 2.818111 px : 0.871642 py : 0.983539 dz2 : 0.024873 d : 0.123072 dxz : 0.012785 dyz : 0.037253 dx2y2 : 0.024589 dxy : 0.023573 34 H s : 0.805833 s : 0.805833 35 C s : 2.747444 s : 2.747444 pz : 0.914362 p : 2.811443 px : 0.877200 py : 1.019881 dz2 : 0.037314 d : 0.142091 dxz : 0.017981 dyz : 0.053976 dx2y2 : 0.016191 dxy : 0.016630 36 C s : 2.892495 s : 2.892495 pz : 1.085348 p : 3.085369 px : 0.955279 py : 1.044742 dz2 : 0.027084 d : 0.087226 dxz : 0.005370 dyz : 0.027772 dx2y2 : 0.016293 dxy : 0.010707 37 H s : 0.826709 s : 0.826709 38 C s : 2.902662 s : 2.902662 pz : 1.078790 p : 3.040438 px : 0.875237 py : 1.086411 dz2 : 0.029785 d : 0.091080 dxz : 0.012738 dyz : 0.030817 dx2y2 : 0.012615 dxy : 0.005125 39 H s : 0.830738 s : 0.830738 40 C s : 2.895625 s : 2.895625 pz : 1.083867 p : 3.088644 px : 0.944620 py : 1.060158 dz2 : 0.024229 d : 0.087798 dxz : 0.007354 dyz : 0.034149 dx2y2 : 0.013607 dxy : 0.008458 41 H s : 0.827831 s : 0.827831 42 C s : 2.795136 s : 2.795136 pz : 0.979798 p : 2.834665 px : 0.861795 py : 0.993073 dz2 : 0.033020 d : 0.122716 dxz : 0.008027 dyz : 0.044252 dx2y2 : 0.019579 dxy : 0.017839 43 H s : 0.805360 s : 0.805360 44 C s : 2.794580 s : 2.794580 pz : 1.070333 p : 2.877704 px : 0.898748 py : 0.908623 dz2 : 0.025040 d : 0.122788 dxz : 0.020668 dyz : 0.020593 dx2y2 : 0.020460 dxy : 0.036025 45 H s : 0.802649 s : 0.802649 46 C s : 2.824767 s : 2.824767 pz : 1.044432 p : 2.967471 px : 0.831553 py : 1.091487 dz2 : 0.019560 d : 0.104543 dxz : 0.028962 dyz : 0.012022 dx2y2 : 0.029983 dxy : 0.014016 47 H s : 0.801564 s : 0.801564 48 H s : 0.806713 s : 0.806713 49 C s : 2.824934 s : 2.824934 pz : 1.043403 p : 2.968249 px : 1.099677 py : 0.825169 dz2 : 0.019165 d : 0.104335 dxz : 0.012635 dyz : 0.028790 dx2y2 : 0.030514 dxy : 0.013231 50 H s : 0.799422 s : 0.799422 51 H s : 0.806650 s : 0.806650 SPIN 0 Fes : 0.005501 s : 0.005501 pz : 0.005316 p : 0.013950 px : 0.004398 py : 0.004235 dz2 : 0.103327 d : 1.754192 dxz : 0.718128 dyz : 0.717531 dx2y2 : 0.115381 dxy : 0.099826 f0 : -0.000052 f : 0.001493 f+1 : 0.000690 f-1 : 0.000714 f+2 : -0.000062 f-2 : 0.000008 f+3 : 0.000104 f-3 : 0.000092 g0 : -0.000007 g : 0.000001 g+1 : 0.000002 g-1 : 0.000002 g+2 : -0.000008 g-2 : 0.000009 g+3 : 0.000001 g-3 : 0.000001 g+4 : -0.000001 g-4 : 0.000000 1 O s : 0.009965 s : 0.009965 pz : 0.009977 p : 0.304676 px : 0.143421 py : 0.151278 dz2 : 0.000414 d : 0.009593 dxz : 0.004602 dyz : 0.004486 dx2y2 : 0.000099 dxy : -0.000008 f0 : 0.000045 f : 0.000546 f+1 : 0.000255 f-1 : 0.000256 f+2 : 0.000005 f-2 : 0.000000 f+3 : -0.000007 f-3 : -0.000009 2 H s : 0.004129 s : 0.004129 pz : 0.000499 p : 0.007717 px : 0.003469 py : 0.003748 3 N s : -0.002448 s : -0.002448 pz : -0.002839 p : -0.023560 px : -0.019507 py : -0.001214 dz2 : 0.000406 d : 0.003141 dxz : 0.002490 dyz : -0.000068 dx2y2 : 0.001197 dxy : -0.000884 f0 : 0.000088 f : 0.000214 f+1 : 0.000060 f-1 : -0.000005 f+2 : 0.000027 f-2 : 0.000010 f+3 : 0.000033 f-3 : 0.000001 4 N s : -0.002459 s : -0.002459 pz : -0.002804 p : -0.023509 px : -0.001309 py : -0.019396 dz2 : 0.000404 d : 0.003134 dxz : -0.000110 dyz : 0.002535 dx2y2 : 0.001109 dxy : -0.000803 f0 : 0.000089 f : 0.000212 f+1 : -0.000006 f-1 : 0.000058 f+2 : 0.000026 f-2 : 0.000011 f+3 : 0.000007 f-3 : 0.000026 5 N s : -0.001970 s : -0.001970 pz : -0.001385 p : -0.015919 px : -0.015197 py : 0.000662 dz2 : 0.000430 d : 0.004068 dxz : 0.003095 dyz : -0.000091 dx2y2 : 0.001222 dxy : -0.000588 f0 : 0.000075 f : 0.000253 f+1 : 0.000063 f-1 : -0.000003 f+2 : 0.000038 f-2 : 0.000009 f+3 : 0.000044 f-3 : 0.000027 6 N s : -0.002053 s : -0.002053 pz : -0.001417 p : -0.016508 px : 0.000418 py : -0.015509 dz2 : 0.000438 d : 0.004077 dxz : -0.000052 dyz : 0.003066 dx2y2 : 0.001267 dxy : -0.000641 f0 : 0.000075 f : 0.000252 f+1 : -0.000005 f-1 : 0.000062 f+2 : 0.000039 f-2 : 0.000009 f+3 : 0.000023 f-3 : 0.000048 7 N s : -0.003634 s : -0.003634 pz : -0.040758 p : -0.043959 px : -0.001639 py : -0.001562 dz2 : 0.001706 d : 0.006743 dxz : 0.002126 dyz : 0.002208 dx2y2 : 0.000116 dxy : 0.000588 f0 : 0.000063 f : 0.000528 f+1 : 0.000220 f-1 : 0.000218 f+2 : 0.000022 f-2 : 0.000003 f+3 : 0.000001 f-3 : 0.000001 8 C s : -0.000097 s : -0.000097 pz : -0.001114 p : 0.000053 px : -0.000413 py : 0.001581 dz2 : -0.000098 d : -0.000616 dxz : -0.000377 dyz : -0.000074 dx2y2 : -0.000087 dxy : 0.000020 9 C s : -0.000173 s : -0.000173 pz : 0.000062 p : -0.000847 px : -0.001353 py : 0.000443 dz2 : -0.000027 d : 0.000022 dxz : -0.000001 dyz : -0.000011 dx2y2 : -0.000003 dxy : 0.000063 10 H s : -0.000485 s : -0.000485 11 C s : 0.000182 s : 0.000182 pz : 0.001433 p : 0.004845 px : 0.000248 py : 0.003165 dz2 : -0.000006 d : -0.000068 dxz : -0.000014 dyz : -0.000020 dx2y2 : -0.000021 dxy : -0.000007 12 H s : -0.000292 s : -0.000292 13 C s : -0.000233 s : -0.000233 pz : -0.000164 p : -0.001534 px : -0.001512 py : 0.000142 dz2 : 0.000024 d : 0.000171 dxz : -0.000001 dyz : 0.000019 dx2y2 : 0.000026 dxy : 0.000103 14 H s : 0.000018 s : 0.000018 15 C s : -0.000049 s : -0.000049 pz : 0.000713 p : 0.002783 px : -0.001056 py : 0.003126 dz2 : -0.000310 d : -0.000760 dxz : -0.000030 dyz : -0.000129 dx2y2 : -0.000272 dxy : -0.000019 16 H s : -0.001125 s : -0.001125 17 C s : -0.000170 s : -0.000170 pz : -0.001811 p : -0.001290 px : -0.000602 py : 0.001123 dz2 : -0.000096 d : -0.000362 dxz : -0.000195 dyz : 0.000015 dx2y2 : -0.000078 dxy : -0.000008 18 C s : -0.000100 s : -0.000100 pz : -0.000099 p : -0.001440 px : -0.001101 py : -0.000240 dz2 : -0.000050 d : -0.000082 dxz : -0.000054 dyz : 0.000006 dx2y2 : -0.000008 dxy : 0.000024 19 H s : -0.000613 s : -0.000613 20 C s : 0.000077 s : 0.000077 pz : 0.000239 p : 0.001829 px : 0.000128 py : 0.001462 dz2 : -0.000038 d : -0.000039 dxz : -0.000007 dyz : 0.000018 dx2y2 : -0.000009 dxy : -0.000003 21 H s : -0.000182 s : -0.000182 22 C s : -0.000100 s : -0.000100 pz : -0.000067 p : 0.000488 px : -0.001012 py : 0.001568 dz2 : 0.000004 d : 0.000141 dxz : 0.000127 dyz : 0.000002 dx2y2 : 0.000009 dxy : -0.000001 23 H s : 0.000404 s : 0.000404 24 C s : -0.000156 s : -0.000156 pz : 0.001518 p : 0.000522 px : -0.000454 py : -0.000542 dz2 : -0.000401 d : -0.000558 dxz : -0.000053 dyz : 0.000007 dx2y2 : -0.000141 dxy : 0.000030 25 H s : -0.000934 s : -0.000934 26 C s : -0.000095 s : -0.000095 pz : -0.001107 p : 0.000073 px : 0.001547 py : -0.000367 dz2 : -0.000099 d : -0.000613 dxz : -0.000064 dyz : -0.000382 dx2y2 : -0.000079 dxy : 0.000011 27 C s : -0.000172 s : -0.000172 pz : 0.000057 p : -0.000842 px : 0.000400 py : -0.001299 dz2 : -0.000026 d : 0.000023 dxz : -0.000012 dyz : -0.000000 dx2y2 : -0.000006 dxy : 0.000067 28 H s : -0.000479 s : -0.000479 29 C s : 0.000181 s : 0.000181 pz : 0.001416 p : 0.004835 px : 0.003219 py : 0.000200 dz2 : -0.000006 d : -0.000068 dxz : -0.000018 dyz : -0.000015 dx2y2 : -0.000020 dxy : -0.000008 30 H s : -0.000290 s : -0.000290 31 C s : -0.000232 s : -0.000232 pz : -0.000164 p : -0.001533 px : 0.000103 py : -0.001473 dz2 : 0.000023 d : 0.000169 dxz : 0.000024 dyz : -0.000006 dx2y2 : 0.000035 dxy : 0.000092 32 H s : 0.000016 s : 0.000016 33 C s : -0.000049 s : -0.000049 pz : 0.000702 p : 0.002762 px : 0.002954 py : -0.000894 dz2 : -0.000312 d : -0.000758 dxz : -0.000125 dyz : -0.000032 dx2y2 : -0.000282 dxy : -0.000007 34 H s : -0.001120 s : -0.001120 35 C s : -0.000163 s : -0.000163 pz : -0.001797 p : -0.001349 px : 0.001020 py : -0.000572 dz2 : -0.000100 d : -0.000379 dxz : 0.000012 dyz : -0.000203 dx2y2 : -0.000082 dxy : -0.000006 36 C s : -0.000101 s : -0.000101 pz : -0.000097 p : -0.001440 px : -0.000233 py : -0.001110 dz2 : -0.000050 d : -0.000085 dxz : 0.000007 dyz : -0.000054 dx2y2 : -0.000007 dxy : 0.000020 37 H s : -0.000614 s : -0.000614 38 C s : 0.000075 s : 0.000075 pz : 0.000232 p : 0.001729 px : 0.001351 py : 0.000146 dz2 : -0.000038 d : -0.000040 dxz : 0.000018 dyz : -0.000008 dx2y2 : -0.000009 dxy : -0.000003 39 H s : -0.000183 s : -0.000183 40 C s : -0.000108 s : -0.000108 pz : -0.000071 p : 0.000397 px : 0.001585 py : -0.001117 dz2 : 0.000004 d : 0.000142 dxz : -0.000002 dyz : 0.000134 dx2y2 : 0.000006 dxy : 0.000000 41 H s : 0.000402 s : 0.000402 42 C s : -0.000157 s : -0.000157 pz : 0.001587 p : 0.000543 px : -0.000467 py : -0.000576 dz2 : -0.000415 d : -0.000581 dxz : 0.000007 dyz : -0.000055 dx2y2 : -0.000131 dxy : 0.000013 43 H s : -0.000969 s : -0.000969 44 C s : 0.000264 s : 0.000264 pz : 0.000516 p : 0.001835 px : 0.000749 py : 0.000570 dz2 : -0.000066 d : -0.000687 dxz : -0.000285 dyz : -0.000256 dx2y2 : 0.000042 dxy : -0.000122 45 H s : -0.001887 s : -0.001887 46 C s : 0.000143 s : 0.000143 pz : -0.000033 p : 0.003542 px : 0.003140 py : 0.000435 dz2 : -0.000149 d : -0.000701 dxz : -0.000393 dyz : 0.000017 dx2y2 : -0.000139 dxy : -0.000036 47 H s : -0.000022 s : -0.000022 48 H s : -0.000995 s : -0.000995 49 C s : 0.000145 s : 0.000145 pz : -0.000023 p : 0.003541 px : 0.000399 py : 0.003165 dz2 : -0.000146 d : -0.000700 dxz : 0.000020 dyz : -0.000394 dx2y2 : -0.000147 dxy : -0.000032 50 H s : -0.000051 s : -0.000051 51 H s : -0.000957 s : -0.000957 ***************************** * 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 Fe 26.0667 26.0000 -0.0667 6.7165 5.4327 1.2838 1 O 8.4515 8.0000 -0.4515 2.3291 2.2557 0.0734 2 H 0.5967 1.0000 0.4033 0.8606 0.8606 0.0000 3 N 7.1459 7.0000 -0.1459 3.2833 3.2823 0.0010 4 N 7.1400 7.0000 -0.1400 3.2708 3.2698 0.0010 5 N 7.1555 7.0000 -0.1555 3.3204 3.3195 0.0008 6 N 7.1521 7.0000 -0.1521 3.3207 3.3198 0.0009 7 N 7.9587 7.0000 -0.9587 3.7881 3.7852 0.0028 8 C 5.8223 6.0000 0.1777 3.9656 3.9656 0.0000 9 C 6.1168 6.0000 -0.1168 3.7734 3.7734 0.0000 10 H 0.8656 1.0000 0.1344 0.9614 0.9614 0.0000 11 C 6.0094 6.0000 -0.0094 3.7215 3.7215 0.0000 12 H 0.8466 1.0000 0.1534 0.9454 0.9454 0.0000 13 C 6.0171 6.0000 -0.0171 3.6866 3.6866 0.0000 14 H 0.8473 1.0000 0.1527 0.9483 0.9483 0.0000 15 C 5.9273 6.0000 0.0727 3.8364 3.8363 0.0000 16 H 0.8324 1.0000 0.1676 0.9396 0.9396 0.0000 17 C 5.8432 6.0000 0.1568 4.0928 4.0928 0.0000 18 C 6.1204 6.0000 -0.1204 3.7756 3.7756 0.0000 19 H 0.8702 1.0000 0.1298 0.9616 0.9616 0.0000 20 C 6.0055 6.0000 -0.0055 3.7153 3.7153 0.0000 21 H 0.8518 1.0000 0.1482 0.9461 0.9461 0.0000 22 C 6.0327 6.0000 -0.0327 3.6867 3.6867 0.0000 23 H 0.8525 1.0000 0.1475 0.9494 0.9494 0.0000 24 C 5.9567 6.0000 0.0433 3.8304 3.8304 0.0000 25 H 0.8289 1.0000 0.1711 0.9386 0.9386 0.0000 26 C 5.8286 6.0000 0.1714 3.9623 3.9623 0.0000 27 C 6.1174 6.0000 -0.1174 3.7726 3.7726 0.0000 28 H 0.8652 1.0000 0.1348 0.9614 0.9614 0.0000 29 C 6.0078 6.0000 -0.0078 3.7219 3.7219 0.0000 30 H 0.8466 1.0000 0.1534 0.9454 0.9454 0.0000 31 C 6.0178 6.0000 -0.0178 3.6881 3.6881 0.0000 32 H 0.8471 1.0000 0.1529 0.9482 0.9482 0.0000 33 C 5.9298 6.0000 0.0702 3.8376 3.8376 0.0000 34 H 0.8317 1.0000 0.1683 0.9390 0.9390 0.0000 35 C 5.8415 6.0000 0.1585 4.0903 4.0903 0.0000 36 C 6.1221 6.0000 -0.1221 3.7768 3.7768 0.0000 37 H 0.8701 1.0000 0.1299 0.9615 0.9615 0.0000 38 C 6.0044 6.0000 -0.0044 3.7158 3.7158 0.0000 39 H 0.8520 1.0000 0.1480 0.9461 0.9461 0.0000 40 C 6.0337 6.0000 -0.0337 3.6876 3.6876 0.0000 41 H 0.8528 1.0000 0.1472 0.9495 0.9495 0.0000 42 C 5.9568 6.0000 0.0432 3.8280 3.8279 0.0000 43 H 0.8290 1.0000 0.1710 0.9389 0.9389 0.0000 44 C 5.6335 6.0000 0.3665 3.4199 3.4199 0.0000 45 H 0.8494 1.0000 0.1506 0.9682 0.9682 0.0000 46 C 5.6472 6.0000 0.3528 3.7171 3.7171 0.0000 47 H 0.8042 1.0000 0.1958 0.9469 0.9469 0.0000 48 H 0.8224 1.0000 0.1776 0.9566 0.9566 0.0000 49 C 5.6541 6.0000 0.3459 3.7189 3.7188 0.0000 50 H 0.7995 1.0000 0.2005 0.9449 0.9449 0.0000 51 H 0.8216 1.0000 0.1784 0.9564 0.9564 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.3423 B( 0-Fe, 3-N ) : 0.6485 B( 0-Fe, 4-N ) : 0.6461 B( 0-Fe, 5-N ) : 0.6668 B( 0-Fe, 6-N ) : 0.6704 B( 0-Fe, 7-N ) : 0.5855 B( 1-O , 2-H ) : 0.8090 B( 3-N , 8-C ) : 1.2607 B( 3-N , 15-C ) : 1.3428 B( 4-N , 26-C ) : 1.2567 B( 4-N , 33-C ) : 1.3423 B( 5-N , 17-C ) : 1.2943 B( 5-N , 24-C ) : 1.2945 B( 6-N , 35-C ) : 1.2956 B( 6-N , 42-C ) : 1.2893 B( 7-N , 44-C ) : 0.8465 B( 7-N , 46-C ) : 0.9474 B( 7-N , 49-C ) : 0.9485 B( 8-C , 9-C ) : 1.4180 B( 8-C , 44-C ) : 0.9641 B( 9-C , 10-H ) : 0.9672 B( 9-C , 11-C ) : 1.2905 B( 11-C , 12-H ) : 0.9600 B( 11-C , 13-C ) : 1.3437 B( 13-C , 14-H ) : 0.9561 B( 13-C , 15-C ) : 1.3069 B( 15-C , 16-H ) : 0.9404 B( 17-C , 18-C ) : 1.3754 B( 17-C , 46-C ) : 1.0837 B( 18-C , 19-H ) : 0.9647 B( 18-C , 20-C ) : 1.3175 B( 20-C , 21-H ) : 0.9616 B( 20-C , 22-C ) : 1.3226 B( 22-C , 23-H ) : 0.9590 B( 22-C , 24-C ) : 1.3288 B( 24-C , 25-H ) : 0.9428 B( 26-C , 27-C ) : 1.4188 B( 26-C , 44-C ) : 0.9639 B( 27-C , 28-H ) : 0.9672 B( 27-C , 29-C ) : 1.2902 B( 29-C , 30-H ) : 0.9601 B( 29-C , 31-C ) : 1.3443 B( 31-C , 32-H ) : 0.9563 B( 31-C , 33-C ) : 1.3065 B( 33-C , 34-H ) : 0.9410 B( 35-C , 36-C ) : 1.3735 B( 35-C , 49-C ) : 1.0826 B( 36-C , 37-H ) : 0.9648 B( 36-C , 38-C ) : 1.3190 B( 38-C , 39-H ) : 0.9610 B( 38-C , 40-C ) : 1.3222 B( 40-C , 41-H ) : 0.9588 B( 40-C , 42-C ) : 1.3291 B( 42-C , 43-H ) : 0.9440 B( 44-C , 45-H ) : 0.8383 B( 46-C , 47-H ) : 0.7896 B( 46-C , 48-H ) : 0.8221 B( 49-C , 50-H ) : 0.7893 B( 49-C , 51-H ) : 0.8227 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 48 sec Total time .... 48.728 sec Sum of individual times .... 46.926 sec ( 96.3%) Fock matrix formation .... 42.746 sec ( 87.7%) Split-RI-J .... 3.795 sec ( 8.9% of F) Chain of spheres X .... 33.367 sec ( 78.1% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.960 sec ( 6.9% of F) Basis function eval. .... 0.287 sec ( 9.7% of XC) Density eval. .... 0.605 sec ( 20.5% of XC) XC-Functional eval. .... 0.027 sec ( 0.9% of XC) XC-Potential eval. .... 0.819 sec ( 27.7% of XC) Diagonalization .... 0.199 sec ( 0.4%) Density matrix formation .... 0.061 sec ( 0.1%) Population analysis .... 0.228 sec ( 0.5%) Initial guess .... 0.324 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.218 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.381 sec ( 0.8%) Grid generation .... 2.988 sec ( 6.1%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2498.781718046240 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 021_Freq_OH+.gbw Electron density file ... 021_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.035222, 0.031640 -1.181357) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.40948 1.36167 5.15630 Nuclear contribution : -0.77199 -0.77095 -6.48988 ----------------------------------------- Total Dipole Moment : 0.63748 0.59072 -1.33358 ----------------------------------------- Magnitude (a.u.) : 1.59178 Magnitude (Debye) : 4.04599 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.007088 0.006528 0.004427 Rotational constants in MHz : 212.483830 195.705990 132.732293 Dipole components along the rotational axes: x,y,z [a.u.] : 0.968864 0.016508 -1.262856 x,y,z [Debye]: 2.462657 0.041959 -3.209925 ************************************************************ * 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 ... 52 Basis set dimensions ... 620 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 ( 1.3 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 258.9 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.5 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.5 sec) IBatch 2 (of 2): done ( 35.4 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 3.0 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 1.4 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.6 sec) Calculating energy weighted overlap derivatives ... done ( 0.3 sec) Two electron integral derivatives (RI) ... done ( 167.0 sec) Exchange-correlation integral derivatives ... done ( 189.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.7 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 240.0 sec) XC Response fock operator R(S(x)) ... done ( 86.3 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 13.3 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.164343503870 CP-SCF ITERATION 2: 0.015286479583 CP-SCF ITERATION 3: 0.029723095612 CP-SCF ITERATION 4: 0.039708545778 CP-SCF ITERATION 5: 0.009932014931 CP-SCF ITERATION 6: 0.004634196807 CP-SCF ITERATION 7: 0.001180059130 CP-SCF ITERATION 8: 0.000345527551 CP-SCF ITERATION 9: 0.000109129888 CP-SCF ITERATION 10: 0.000055152694 CP-SCF ITERATION 11: 0.000052090448 CP-SCF ITERATION 12: 0.000015979393 CP-SCF ITERATION 13: 0.000003208325 CP-SCF ITERATION 14: 0.000000662902 CP-SCF ITERATION 15: 0.000000162656 CP-SCF ITERATION 16: 0.000000075485 CP-SCF ITERATION 17: 0.000000022835 CP-SCF ITERATION 18: 0.000000009794 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.031604774136 CP-SCF ITERATION 2: 0.003119288994 CP-SCF ITERATION 3: 0.000799352202 CP-SCF ITERATION 4: 0.000236265652 CP-SCF ITERATION 5: 0.000431714985 CP-SCF ITERATION 6: 0.000275776797 CP-SCF ITERATION 7: 0.000171687239 CP-SCF ITERATION 8: 0.000048318687 CP-SCF ITERATION 9: 0.000015843010 CP-SCF ITERATION 10: 0.000010913648 CP-SCF ITERATION 11: 0.000005541310 CP-SCF ITERATION 12: 0.000002421804 CP-SCF ITERATION 13: 0.000000708922 CP-SCF ITERATION 14: 0.000000166358 CP-SCF ITERATION 15: 0.000000039856 CP-SCF ITERATION 16: 0.000000009919 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.008016994349 CP-SCF ITERATION 2: 0.000993717116 CP-SCF ITERATION 3: 0.000283679999 CP-SCF ITERATION 4: 0.000129704275 CP-SCF ITERATION 5: 0.000145033614 CP-SCF ITERATION 6: 0.000174440608 CP-SCF ITERATION 7: 0.000074876229 CP-SCF ITERATION 8: 0.000018573165 CP-SCF ITERATION 9: 0.000008856953 CP-SCF ITERATION 10: 0.000002565711 CP-SCF ITERATION 11: 0.000001216826 CP-SCF ITERATION 12: 0.000000564031 CP-SCF ITERATION 13: 0.000000305471 CP-SCF ITERATION 14: 0.000000071863 CP-SCF ITERATION 15: 0.000000017500 CP-SCF ITERATION 16: 0.000000009170 ... done ( 4316.6 sec) Forming perturbed density Hessian contributions ... done ( 4.9 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 ( 698.7 sec) Exchange-correlation Hessian ... done ( 72.5 sec) Dipol derivatives ... done ( 11.8 sec) Total SCF Hessian time: 0 days 1 hours 42 min 43 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2481.9 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: -13.74 cm**-1 ***imaginary mode*** 7: 17.50 cm**-1 8: 51.95 cm**-1 9: 62.01 cm**-1 10: 83.76 cm**-1 11: 95.35 cm**-1 12: 101.65 cm**-1 13: 113.45 cm**-1 14: 124.77 cm**-1 15: 149.64 cm**-1 16: 179.01 cm**-1 17: 186.73 cm**-1 18: 200.15 cm**-1 19: 233.37 cm**-1 20: 234.17 cm**-1 21: 248.37 cm**-1 22: 251.81 cm**-1 23: 274.68 cm**-1 24: 280.39 cm**-1 25: 292.38 cm**-1 26: 302.62 cm**-1 27: 332.85 cm**-1 28: 353.27 cm**-1 29: 372.99 cm**-1 30: 375.25 cm**-1 31: 391.08 cm**-1 32: 422.38 cm**-1 33: 440.93 cm**-1 34: 443.16 cm**-1 35: 451.71 cm**-1 36: 469.23 cm**-1 37: 477.06 cm**-1 38: 491.68 cm**-1 39: 497.86 cm**-1 40: 509.28 cm**-1 41: 515.11 cm**-1 42: 583.56 cm**-1 43: 622.71 cm**-1 44: 629.37 cm**-1 45: 642.34 cm**-1 46: 649.34 cm**-1 47: 661.52 cm**-1 48: 667.19 cm**-1 49: 667.74 cm**-1 50: 670.12 cm**-1 51: 703.13 cm**-1 52: 730.36 cm**-1 53: 733.83 cm**-1 54: 751.15 cm**-1 55: 760.65 cm**-1 56: 764.69 cm**-1 57: 766.67 cm**-1 58: 767.45 cm**-1 59: 768.19 cm**-1 60: 797.21 cm**-1 61: 838.48 cm**-1 62: 850.70 cm**-1 63: 875.34 cm**-1 64: 886.02 cm**-1 65: 886.75 cm**-1 66: 894.32 cm**-1 67: 909.84 cm**-1 68: 919.89 cm**-1 69: 927.48 cm**-1 70: 944.47 cm**-1 71: 969.42 cm**-1 72: 990.86 cm**-1 73: 991.02 cm**-1 74: 991.80 cm**-1 75: 992.82 cm**-1 76: 1038.07 cm**-1 77: 1038.33 cm**-1 78: 1038.86 cm**-1 79: 1039.19 cm**-1 80: 1039.92 cm**-1 81: 1045.71 cm**-1 82: 1047.76 cm**-1 83: 1049.95 cm**-1 84: 1070.19 cm**-1 85: 1070.87 cm**-1 86: 1073.01 cm**-1 87: 1074.46 cm**-1 88: 1080.20 cm**-1 89: 1097.08 cm**-1 90: 1118.65 cm**-1 91: 1119.52 cm**-1 92: 1120.86 cm**-1 93: 1122.94 cm**-1 94: 1141.92 cm**-1 95: 1142.34 cm**-1 96: 1142.53 cm**-1 97: 1143.52 cm**-1 98: 1195.02 cm**-1 99: 1215.39 cm**-1 100: 1231.84 cm**-1 101: 1253.64 cm**-1 102: 1262.71 cm**-1 103: 1276.11 cm**-1 104: 1279.97 cm**-1 105: 1288.58 cm**-1 106: 1290.13 cm**-1 107: 1303.38 cm**-1 108: 1312.09 cm**-1 109: 1320.83 cm**-1 110: 1348.91 cm**-1 111: 1361.26 cm**-1 112: 1379.70 cm**-1 113: 1380.07 cm**-1 114: 1382.34 cm**-1 115: 1386.94 cm**-1 116: 1405.95 cm**-1 117: 1432.86 cm**-1 118: 1466.16 cm**-1 119: 1469.69 cm**-1 120: 1472.38 cm**-1 121: 1474.21 cm**-1 122: 1503.81 cm**-1 123: 1512.68 cm**-1 124: 1515.70 cm**-1 125: 1518.46 cm**-1 126: 1632.65 cm**-1 127: 1634.82 cm**-1 128: 1635.49 cm**-1 129: 1636.55 cm**-1 130: 1665.27 cm**-1 131: 1666.94 cm**-1 132: 1668.24 cm**-1 133: 1669.98 cm**-1 134: 3070.40 cm**-1 135: 3075.50 cm**-1 136: 3127.10 cm**-1 137: 3135.54 cm**-1 138: 3144.85 cm**-1 139: 3211.35 cm**-1 140: 3211.97 cm**-1 141: 3213.31 cm**-1 142: 3213.39 cm**-1 143: 3222.79 cm**-1 144: 3223.98 cm**-1 145: 3225.32 cm**-1 146: 3226.37 cm**-1 147: 3226.62 cm**-1 148: 3227.25 cm**-1 149: 3229.57 cm**-1 150: 3230.44 cm**-1 151: 3236.76 cm**-1 152: 3237.43 cm**-1 153: 3240.05 cm**-1 154: 3240.60 cm**-1 155: 3719.15 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 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 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-0.000342 -0.000032 66 -0.000323 -0.038704 -0.027077 0.000077 0.000433 0.000014 67 -0.000080 -0.008651 -0.005990 0.000021 0.000092 0.000020 68 0.000432 0.045517 0.031432 -0.000086 -0.000478 -0.000049 69 0.003750 0.414744 0.287410 -0.000793 -0.004458 0.000145 70 0.000867 0.095531 0.066182 -0.000185 -0.001020 0.000019 71 -0.004629 -0.505783 -0.350222 0.000954 0.005366 0.000158 72 -0.000102 0.017402 0.014102 -0.000056 -0.000376 0.000125 73 0.000040 -0.004031 -0.003357 0.000032 0.000098 -0.000062 74 -0.000293 0.033513 0.027828 -0.000160 -0.000796 0.000300 75 0.001392 -0.160604 -0.133660 0.000659 0.003787 -0.000647 76 -0.000404 0.047109 0.039389 -0.000268 -0.001094 0.000104 77 0.003279 -0.372336 -0.310249 0.001654 0.008758 -0.001632 78 -0.000025 -0.000006 0.000009 0.000256 0.000002 0.000092 79 -0.000477 -0.000002 0.000001 -0.000644 0.000003 -0.000020 80 0.000161 0.000003 -0.000014 -0.000508 0.000006 -0.000166 81 0.004214 0.000081 -0.000091 0.003989 -0.000010 0.000009 82 0.002173 0.000026 -0.000035 0.001005 -0.000011 -0.000085 83 -0.008790 -0.000167 0.000185 -0.008167 0.000023 0.000003 84 -0.046652 -0.000826 0.000910 -0.039743 0.000135 -0.000058 85 -0.024586 -0.000418 0.000451 -0.020418 0.000078 -0.000132 86 0.097364 0.001732 -0.001917 0.082845 -0.000277 -0.000016 87 0.000066 0.000034 -0.000038 0.003013 0.000005 -0.000027 88 0.003504 0.000272 -0.000266 0.018429 0.000058 0.000010 89 -0.000514 -0.000103 0.000101 -0.007879 -0.000024 0.000045 90 -0.002891 -0.000257 0.000254 -0.017375 -0.000053 -0.000043 91 -0.036109 -0.002911 0.002837 -0.195358 -0.000595 -0.000025 92 0.009533 0.000805 -0.000785 0.054796 0.000167 -0.000039 93 0.000324 -0.000332 0.000302 -0.027101 -0.000085 0.000019 94 -0.000944 0.000622 -0.000577 0.054003 0.000175 -0.000015 95 -0.000564 0.000586 -0.000545 0.047923 0.000140 -0.000042 96 -0.004749 0.003644 -0.003335 0.301763 0.000918 0.000017 97 0.009342 -0.007026 0.006405 -0.583622 -0.001782 -0.000164 98 0.008322 -0.006446 0.005906 -0.533264 -0.001627 0.000145 99 0.000629 0.000032 0.000010 -0.018209 -0.000114 -0.000029 100 0.000486 -0.000017 0.000057 -0.017217 -0.000100 0.000118 101 -0.001265 -0.000069 -0.000025 0.036636 0.000221 0.000217 102 -0.007035 -0.000509 -0.000234 0.200859 0.001223 0.000182 103 -0.005250 -0.000400 -0.000191 0.151729 0.000925 0.000350 104 0.014090 0.000920 0.000383 -0.402051 -0.002471 0.000020 105 -0.000007 -0.000079 0.000123 0.000009 0.000001 0.000019 106 0.000000 -0.000333 0.000388 0.000016 -0.000004 0.000018 107 0.000002 0.000305 -0.000557 -0.000025 -0.000006 -0.000153 108 0.000002 -0.000572 0.000723 0.000005 -0.000001 0.000007 109 -0.000006 0.000866 -0.001053 -0.000006 0.000008 0.000032 110 -0.000039 0.005202 -0.006547 -0.000035 0.000023 0.000006 111 -0.000047 0.004994 -0.006266 -0.000043 0.000009 -0.000006 112 0.000123 -0.015879 0.019949 0.000159 -0.000067 0.000122 113 0.000397 -0.051407 0.064498 0.000443 -0.000218 -0.000000 114 -0.000005 0.000840 -0.001036 -0.000010 0.000001 -0.000002 115 -0.000057 0.013043 -0.016341 -0.000188 0.000025 0.000000 116 -0.000014 0.004483 -0.005744 -0.000065 0.000013 0.000010 117 0.000054 -0.011271 0.014078 0.000162 -0.000013 -0.000035 118 0.000622 -0.137421 0.171562 0.001972 -0.000260 0.000053 119 0.000131 -0.029469 0.036890 0.000441 -0.000056 -0.000026 120 -0.000019 0.007561 -0.009893 -0.000130 0.000022 0.000020 121 -0.000065 0.028912 -0.038144 -0.000513 0.000096 0.000016 122 0.000091 -0.034615 0.045078 0.000585 -0.000107 -0.000048 123 0.000219 -0.083218 0.108721 0.001423 -0.000253 0.000026 124 0.000795 -0.311760 0.407395 0.005359 -0.000974 0.000150 125 -0.000986 0.384509 -0.502078 -0.006533 0.001206 0.000160 126 0.000004 0.001917 -0.003127 -0.000077 -0.000003 -0.000054 127 -0.000033 -0.011635 0.018129 0.000395 -0.000082 0.000132 128 -0.000070 -0.021771 0.034992 0.000819 -0.000119 0.000307 129 -0.000052 -0.023875 0.038819 0.000877 -0.000079 0.000060 130 0.000371 0.104981 -0.169315 -0.003921 0.000695 -0.000647 131 0.000826 0.241049 -0.389290 -0.008989 0.001476 -0.001672 132 0.000296 -0.000006 0.000002 0.000035 -0.000051 0.000119 133 0.000291 0.000006 0.000000 0.000048 -0.000030 0.000115 134 -0.001460 -0.000000 -0.000001 -0.000105 0.000097 0.000112 135 -0.002347 0.000019 -0.000019 -0.000326 0.000151 -0.000505 136 -0.003151 -0.000027 -0.000011 -0.000157 0.000312 -0.000477 137 0.015890 0.000017 0.000059 0.001326 -0.001257 -0.000361 138 0.000001 -0.000021 -0.000035 -0.000005 0.000006 -0.000198 139 0.000041 0.000041 0.000001 -0.000001 -0.000007 0.000043 140 -0.000008 -0.000113 -0.000106 -0.000020 -0.000001 0.000026 141 -0.000037 0.000001 0.000027 0.000011 0.000009 0.000226 142 -0.000298 -0.000829 -0.000367 -0.000123 0.000073 0.000135 143 -0.000000 0.000169 0.000081 -0.000010 -0.000017 0.000032 144 0.000080 0.000150 0.000183 0.000029 -0.000014 0.000507 145 0.000019 0.000399 0.000468 0.000058 -0.000014 -0.000130 146 0.000034 0.001001 0.001069 0.000105 -0.000049 0.000235 147 -0.000001 -0.000038 0.000011 0.000007 0.000003 0.000026 148 0.000004 0.000008 -0.000036 -0.000008 0.000006 -0.000202 149 -0.000022 0.000070 -0.000129 0.000000 0.000018 0.000025 150 0.000061 0.000658 -0.000575 -0.000065 0.000081 0.000186 151 -0.000035 -0.000028 0.000058 -0.000007 -0.000016 0.000222 152 -0.000079 -0.000140 0.000131 0.000017 0.000003 0.000027 153 0.000122 -0.000218 0.000557 0.000016 -0.000058 -0.000095 154 0.000050 -0.000070 0.000187 0.000013 -0.000024 0.000531 155 0.000191 -0.000561 0.001246 0.000050 -0.000103 0.000273 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 17.50 0.425322 ( -0.361449 -0.515250 0.170865) 8: 51.95 1.095184 ( 0.537614 0.613322 0.655737) 9: 62.01 0.267645 ( 0.384833 -0.345022 0.022552) 10: 83.76 0.088589 ( 0.176069 -0.239541 0.014451) 11: 95.35 6.448414 ( -1.748838 1.841000 0.026393) 12: 101.65 1.798423 ( -0.795723 -0.733045 -0.792398) 13: 113.45 0.172613 ( 0.180247 -0.212580 -0.308114) 14: 124.77 13.568879 ( -2.587688 2.620919 -0.059457) 15: 149.64 0.609574 ( -0.519224 -0.056256 -0.580358) 16: 179.01 4.137823 ( 1.522408 -0.713342 -1.145094) 17: 186.73 13.077605 ( -2.458759 2.649957 -0.099196) 18: 200.15 0.227415 ( 0.340648 -0.333127 -0.020014) 19: 233.37 6.538842 ( 1.771195 -1.842189 0.089712) 20: 234.17 0.169942 ( -0.329378 0.245071 0.037316) 21: 248.37 26.164578 ( 3.397194 -3.821474 -0.141379) 22: 251.81 2.113867 ( 0.728067 0.603694 1.104237) 23: 274.68 135.555351 ( -8.089274 8.367676 -0.317792) 24: 280.39 3.621949 ( 1.736647 0.135949 -0.766502) 25: 292.38 5.831184 ( 1.699698 -1.715281 -0.004686) 26: 302.62 1.383423 ( 0.202486 0.886204 -0.746367) 27: 332.85 14.822198 ( -3.056805 -2.337444 0.120399) 28: 353.27 8.894265 ( 2.021724 -2.191941 0.047891) 29: 372.99 0.615873 ( -0.319684 -0.312864 0.644819) 30: 375.25 42.674307 ( -4.591123 4.647021 0.032995) 31: 391.08 28.020672 ( 3.742781 3.506963 1.308996) 32: 422.38 1.976006 ( -1.078537 0.901469 -0.010873) 33: 440.93 20.278031 ( 3.373232 -2.972147 0.256268) 34: 443.16 16.771482 ( -2.632566 -3.027345 -0.822349) 35: 451.71 14.286201 ( 2.377692 2.398849 1.696557) 36: 469.23 10.524196 ( -2.227249 2.356565 -0.100796) 37: 477.06 6.473348 ( -1.414807 -1.257136 1.700376) 38: 491.68 5.297152 ( 1.564750 1.417664 -0.915936) 39: 497.86 4.019824 ( -1.441817 1.388073 0.119340) 40: 509.28 4.898702 ( 1.257183 1.820853 0.051831) 41: 515.11 17.588281 ( -3.016800 2.913276 0.004790) 42: 583.56 49.881199 ( -2.732865 -2.574792 -5.981897) 43: 622.71 3.648717 ( -1.147958 1.348345 -0.716153) 44: 629.37 435.948891 ( 3.441786 3.791854 -20.241661) 45: 642.34 3.693030 ( 1.357283 -1.360444 0.001786) 46: 649.34 11.821335 ( -1.370988 -1.400413 -2.824990) 47: 661.52 0.043765 ( -0.159170 -0.030781 0.132220) 48: 667.19 7.524733 ( -2.184669 -1.626783 -0.324856) 49: 667.74 11.849339 ( 2.122271 -2.699019 0.246175) 50: 670.12 25.970759 ( -1.973443 -1.800159 4.340013) 51: 703.13 3.788117 ( -0.703077 -0.833534 1.612148) 52: 730.36 9.140598 ( 2.163807 1.678543 -1.281027) 53: 733.83 16.617962 ( -2.655922 3.090419 -0.115537) 54: 751.15 78.951352 ( -2.991654 -3.456284 -7.619413) 55: 760.65 16.802170 ( -2.870240 2.925317 -0.080059) 56: 764.69 10.851349 ( 2.824377 -1.644641 0.411585) 57: 766.67 69.285915 ( -5.950575 5.811218 -0.326063) 58: 767.45 83.320190 ( -5.793839 -6.204691 -3.354613) 59: 768.19 3.675540 ( -1.114971 0.279781 1.534308) 60: 797.21 8.495268 ( -1.847403 -1.693480 -1.488118) 61: 838.48 12.796292 ( 2.523213 -2.535676 -0.006069) 62: 850.70 55.920353 ( 5.357632 5.140152 0.891608) 63: 875.34 1.086111 ( 0.553885 0.479569 0.741173) 64: 886.02 0.203763 ( -0.114129 -0.371050 -0.230347) 65: 886.75 6.744423 ( 1.486255 1.327203 1.665533) 66: 894.32 1.799852 ( 0.992125 -0.902801 0.022131) 67: 909.84 3.851787 ( 1.325289 -1.446784 0.047023) 68: 919.89 5.878422 ( -1.703715 -1.617559 -0.599398) 69: 927.48 46.153063 ( 3.608696 3.476190 4.587644) 70: 944.47 9.695535 ( -2.170664 2.229753 -0.109347) 71: 969.42 33.293104 ( 2.297584 2.174601 -4.825487) 72: 990.86 0.119245 ( -0.243639 0.166486 0.179354) 73: 991.02 3.321290 ( -0.611128 1.716917 0.002956) 74: 991.80 5.893987 ( 1.998987 1.230683 0.619241) 75: 992.82 2.364955 ( -0.904995 -0.676003 1.043532) 76: 1038.07 2.888186 ( -0.982896 1.376763 -0.163171) 77: 1038.33 0.876684 ( -0.637550 0.634773 -0.259380) 78: 1038.86 0.820129 ( -0.679996 0.560206 0.209531) 79: 1039.19 1.180120 ( -0.609918 0.838264 0.324704) 80: 1039.92 0.188861 ( -0.241293 0.305158 -0.193696) 81: 1045.71 15.246316 ( 2.423585 3.003644 -0.592176) 82: 1047.76 26.625531 ( -4.166592 3.043833 -0.011129) 83: 1049.95 18.820214 ( 2.714987 3.288833 0.795386) 84: 1070.19 5.291920 ( 1.764145 1.229101 0.817939) 85: 1070.87 5.698079 ( 1.486972 -1.858819 -0.178279) 86: 1073.01 3.684736 ( 1.382534 -1.331566 0.016391) 87: 1074.46 6.285541 ( 1.582174 1.628989 -1.062385) 88: 1080.20 4.916270 ( 0.544619 0.520097 2.085464) 89: 1097.08 9.600087 ( -2.181496 2.198944 -0.076213) 90: 1118.65 21.201787 ( 3.524033 -2.962042 -0.096374) 91: 1119.52 4.744756 ( -1.562635 1.507221 -0.176673) 92: 1120.86 23.583058 ( 3.124296 3.699740 -0.365733) 93: 1122.94 19.868440 ( -0.058218 0.119012 -4.455433) 94: 1141.92 0.590973 ( 0.521619 -0.366969 0.429209) 95: 1142.34 1.231245 ( 0.467766 -0.804372 -0.604504) 96: 1142.53 2.117505 ( -0.668689 0.190253 -1.278344) 97: 1143.52 1.277291 ( -0.223207 0.214713 1.086907) 98: 1195.02 15.620726 ( -2.737959 2.850317 0.001996) 99: 1215.39 14.456507 ( -1.830172 -1.708931 -2.861212) 100: 1231.84 4.592101 ( -1.507779 1.522266 -0.037567) 101: 1253.64 2.032159 ( 0.429442 0.634283 -1.202258) 102: 1262.71 4.731985 ( 1.531352 -1.543244 -0.073098) 103: 1276.11 83.392909 ( -6.490376 -6.185983 -1.732498) 104: 1279.97 87.710922 ( 6.444978 -6.794926 0.046457) 105: 1288.58 0.486718 ( -0.331824 0.595621 0.147807) 106: 1290.13 16.580634 ( 0.696054 0.679482 3.954042) 107: 1303.38 9.335122 ( -1.530120 -1.662390 2.056773) 108: 1312.09 21.348976 ( -2.849493 -2.627555 2.515018) 109: 1320.83 10.612114 ( -2.283451 2.321727 0.086881) 110: 1348.91 14.940510 ( 2.724204 -2.729114 -0.266751) 111: 1361.26 30.122345 ( 3.214870 3.136498 -3.154257) 112: 1379.70 1.081006 ( 0.443230 0.573920 -0.745097) 113: 1380.07 0.476808 ( -0.543396 -0.254798 0.341478) 114: 1382.34 5.368173 ( 1.587768 -1.687126 0.027835) 115: 1386.94 11.416457 ( -0.043748 -0.032090 3.378389) 116: 1405.95 1.607294 ( 0.983251 -0.765444 -0.233679) 117: 1432.86 142.218161 ( -2.982746 -2.994563 11.151412) 118: 1466.16 0.753252 ( -0.612039 0.613438 -0.048516) 119: 1469.69 1.457876 ( 0.790316 0.818340 0.404472) 120: 1472.38 1.782452 ( 0.923664 -0.953586 0.141323) 121: 1474.21 27.758484 ( 0.690045 0.588236 -5.190019) 122: 1503.81 48.838785 ( 4.838409 -5.042609 0.025972) 123: 1512.68 27.705839 ( -0.882709 -0.909701 5.108729) 124: 1515.70 1.204985 ( -0.778907 0.715450 0.293973) 125: 1518.46 143.332066 ( 2.139716 2.148385 -11.581801) 126: 1632.65 3.596657 ( 1.247041 -1.417490 -0.179629) 127: 1634.82 8.769929 ( -1.251758 0.108007 -2.681672) 128: 1635.49 4.520891 ( -1.006193 1.631357 0.920402) 129: 1636.55 12.830963 ( 0.174473 -0.015013 -3.577750) 130: 1665.27 15.666402 ( -2.784699 2.810477 0.114326) 131: 1666.94 54.130570 ( -5.286012 5.117484 0.002516) 132: 1668.24 44.996253 ( -4.692910 -4.785371 -0.270318) 133: 1669.98 41.873540 ( -4.224355 -4.247314 2.447179) 134: 3070.40 3.922561 ( -1.422825 -0.725086 1.171487) 135: 3075.50 8.477822 ( 1.590616 1.624389 -1.819100) 136: 3127.10 7.473911 ( 0.146663 0.132517 2.726690) 137: 3135.54 3.291902 ( -1.382903 1.174379 -0.017759) 138: 3144.85 6.120144 ( 1.316299 1.405121 1.553427) 139: 3211.35 1.296982 ( 0.053381 -1.029079 -0.484902) 140: 3211.97 1.175626 ( 0.958513 -0.049775 0.504382) 141: 3213.31 0.188320 ( -0.026063 0.379625 -0.208630) 142: 3213.39 0.332853 ( 0.485032 0.131999 -0.283150) 143: 3222.79 3.168520 ( -1.034893 1.448149 -0.019486) 144: 3223.98 2.371715 ( -1.485193 -0.114630 0.390867) 145: 3225.32 9.745051 ( 0.299290 -2.848326 -1.241980) 146: 3226.37 18.758074 ( -3.067661 -1.148531 -2.833444) 147: 3226.62 5.300688 ( -0.141903 -2.147106 0.818834) 148: 3227.25 5.730572 ( -2.229363 0.096899 0.866674) 149: 3229.57 8.104510 ( -0.827781 -1.803013 2.041674) 150: 3230.44 12.110822 ( -1.983178 -1.202219 2.594705) 151: 3236.76 0.530611 ( 0.419482 -0.277806 -0.526754) 152: 3237.43 9.620637 ( 0.495735 0.583245 -3.005779) 153: 3240.05 5.559172 ( 0.919060 -1.441108 -1.624103) 154: 3240.60 6.203931 ( 1.441082 -1.050160 1.739074) 155: 3719.15 552.968632 ( 7.795722 7.323858 20.941740) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 149 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 440.31 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. 17.50 E(vib) ... 0.57 freq. 51.95 E(vib) ... 0.52 freq. 62.01 E(vib) ... 0.51 freq. 83.76 E(vib) ... 0.48 freq. 95.35 E(vib) ... 0.47 freq. 101.65 E(vib) ... 0.46 freq. 113.45 E(vib) ... 0.45 freq. 124.77 E(vib) ... 0.43 freq. 149.64 E(vib) ... 0.40 freq. 179.01 E(vib) ... 0.37 freq. 186.73 E(vib) ... 0.37 freq. 200.15 E(vib) ... 0.35 freq. 233.37 E(vib) ... 0.32 freq. 234.17 E(vib) ... 0.32 freq. 248.37 E(vib) ... 0.31 freq. 251.81 E(vib) ... 0.30 freq. 274.68 E(vib) ... 0.28 freq. 280.39 E(vib) ... 0.28 freq. 292.38 E(vib) ... 0.27 freq. 302.62 E(vib) ... 0.26 freq. 332.85 E(vib) ... 0.24 freq. 353.27 E(vib) ... 0.22 freq. 372.99 E(vib) ... 0.21 freq. 375.25 E(vib) ... 0.21 freq. 391.08 E(vib) ... 0.20 freq. 422.38 E(vib) ... 0.18 freq. 440.93 E(vib) ... 0.17 freq. 443.16 E(vib) ... 0.17 freq. 451.71 E(vib) ... 0.16 freq. 469.23 E(vib) ... 0.16 freq. 477.06 E(vib) ... 0.15 freq. 491.68 E(vib) ... 0.14 freq. 497.86 E(vib) ... 0.14 freq. 509.28 E(vib) ... 0.14 freq. 515.11 E(vib) ... 0.13 freq. 583.56 E(vib) ... 0.11 freq. 622.71 E(vib) ... 0.09 freq. 629.37 E(vib) ... 0.09 freq. 642.34 E(vib) ... 0.09 freq. 649.34 E(vib) ... 0.08 freq. 661.52 E(vib) ... 0.08 freq. 667.19 E(vib) ... 0.08 freq. 667.74 E(vib) ... 0.08 freq. 670.12 E(vib) ... 0.08 freq. 703.13 E(vib) ... 0.07 freq. 730.36 E(vib) ... 0.06 freq. 733.83 E(vib) ... 0.06 freq. 751.15 E(vib) ... 0.06 freq. 760.65 E(vib) ... 0.06 freq. 764.69 E(vib) ... 0.06 freq. 766.67 E(vib) ... 0.06 freq. 767.45 E(vib) ... 0.06 freq. 768.19 E(vib) ... 0.06 freq. 797.21 E(vib) ... 0.05 freq. 838.48 E(vib) ... 0.04 freq. 850.70 E(vib) ... 0.04 freq. 875.34 E(vib) ... 0.04 freq. 886.02 E(vib) ... 0.04 freq. 886.75 E(vib) ... 0.04 freq. 894.32 E(vib) ... 0.03 freq. 909.84 E(vib) ... 0.03 freq. 919.89 E(vib) ... 0.03 freq. 927.48 E(vib) ... 0.03 freq. 944.47 E(vib) ... 0.03 freq. 969.42 E(vib) ... 0.03 freq. 990.86 E(vib) ... 0.02 freq. 991.02 E(vib) ... 0.02 freq. 991.80 E(vib) ... 0.02 freq. 992.82 E(vib) ... 0.02 freq. 1038.07 E(vib) ... 0.02 freq. 1038.33 E(vib) ... 0.02 freq. 1038.86 E(vib) ... 0.02 freq. 1039.19 E(vib) ... 0.02 freq. 1039.92 E(vib) ... 0.02 freq. 1045.71 E(vib) ... 0.02 freq. 1047.76 E(vib) ... 0.02 freq. 1049.95 E(vib) ... 0.02 freq. 1070.19 E(vib) ... 0.02 freq. 1070.87 E(vib) ... 0.02 freq. 1073.01 E(vib) ... 0.02 freq. 1074.46 E(vib) ... 0.02 freq. 1080.20 E(vib) ... 0.02 freq. 1097.08 E(vib) ... 0.02 freq. 1118.65 E(vib) ... 0.01 freq. 1119.52 E(vib) ... 0.01 freq. 1120.86 E(vib) ... 0.01 freq. 1122.94 E(vib) ... 0.01 freq. 1141.92 E(vib) ... 0.01 freq. 1142.34 E(vib) ... 0.01 freq. 1142.53 E(vib) ... 0.01 freq. 1143.52 E(vib) ... 0.01 freq. 1195.02 E(vib) ... 0.01 freq. 1215.39 E(vib) ... 0.01 freq. 1231.84 E(vib) ... 0.01 freq. 1253.64 E(vib) ... 0.01 freq. 1262.71 E(vib) ... 0.01 freq. 1276.11 E(vib) ... 0.01 freq. 1279.97 E(vib) ... 0.01 freq. 1288.58 E(vib) ... 0.01 freq. 1290.13 E(vib) ... 0.01 freq. 1303.38 E(vib) ... 0.01 freq. 1312.09 E(vib) ... 0.01 freq. 1320.83 E(vib) ... 0.01 freq. 1348.91 E(vib) ... 0.01 freq. 1361.26 E(vib) ... 0.01 freq. 1379.70 E(vib) ... 0.01 freq. 1380.07 E(vib) ... 0.01 freq. 1382.34 E(vib) ... 0.01 freq. 1386.94 E(vib) ... 0.00 freq. 1405.95 E(vib) ... 0.00 freq. 1432.86 E(vib) ... 0.00 freq. 1466.16 E(vib) ... 0.00 freq. 1469.69 E(vib) ... 0.00 freq. 1472.38 E(vib) ... 0.00 freq. 1474.21 E(vib) ... 0.00 freq. 1503.81 E(vib) ... 0.00 freq. 1512.68 E(vib) ... 0.00 freq. 1515.70 E(vib) ... 0.00 freq. 1518.46 E(vib) ... 0.00 freq. 1632.65 E(vib) ... 0.00 freq. 1634.82 E(vib) ... 0.00 freq. 1635.49 E(vib) ... 0.00 freq. 1636.55 E(vib) ... 0.00 freq. 1665.27 E(vib) ... 0.00 freq. 1666.94 E(vib) ... 0.00 freq. 1668.24 E(vib) ... 0.00 freq. 1669.98 E(vib) ... 0.00 freq. 3070.40 E(vib) ... 0.00 freq. 3075.50 E(vib) ... 0.00 freq. 3127.10 E(vib) ... 0.00 freq. 3135.54 E(vib) ... 0.00 freq. 3144.85 E(vib) ... 0.00 freq. 3211.35 E(vib) ... 0.00 freq. 3211.97 E(vib) ... 0.00 freq. 3213.31 E(vib) ... 0.00 freq. 3213.39 E(vib) ... 0.00 freq. 3222.79 E(vib) ... 0.00 freq. 3223.98 E(vib) ... 0.00 freq. 3225.32 E(vib) ... 0.00 freq. 3226.37 E(vib) ... 0.00 freq. 3226.62 E(vib) ... 0.00 freq. 3227.25 E(vib) ... 0.00 freq. 3229.57 E(vib) ... 0.00 freq. 3230.44 E(vib) ... 0.00 freq. 3236.76 E(vib) ... 0.00 freq. 3237.43 E(vib) ... 0.00 freq. 3240.05 E(vib) ... 0.00 freq. 3240.60 E(vib) ... 0.00 freq. 3719.15 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 ... -2498.78171805 Eh Zero point energy ... 0.41788535 Eh 262.23 kcal/mol Thermal vibrational correction ... 0.02029011 Eh 12.73 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 -2498.34071005 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02312265 Eh 14.51 kcal/mol Non-thermal (ZPE) correction 0.41788535 Eh 262.23 kcal/mol ----------------------------------------------------------------------- Total correction 0.44100800 Eh 276.74 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2498.34071005 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2498.33976584 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: 0.007088 0.006528 0.004427 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 ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.03453347 Eh 21.67 kcal/mol Rotational entropy ... 0.01678146 Eh 10.53 kcal/mol Translational entropy ... 0.02097060 Eh 13.16 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07332282 Eh 46.01 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2498.33976584 Eh Total entropy correction ... -0.07332282 Eh -46.01 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2498.41308866 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.36862939 Eh 231.32 kcal/mol Timings for individual modules: Sum of individual times ... 6215.132 sec (= 103.586 min) GTO integral calculation ... 1.823 sec (= 0.030 min) 0.0 % SCF iterations ... 49.291 sec (= 0.822 min) 0.8 % Analytical frequency calculation... 6164.019 sec (= 102.734 min) 99.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 43 minutes 39 seconds 898 msec