***************** * 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 = 027_Freq_OH+.inp | 1> #Calculationg Frequencies for [MnIV(O)(Me2EBC,O)]+H+ Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 1 4 | 12> Mn -0.033880 0.006004 0.009381 newGTO "def2-TZVPP" end | 13> O -0.030306 0.014434 1.826832 newGTO "def2-TZVP" end | 14> H 0.894367 -0.011369 2.097095 newGTO "def2-TZVP" end | 15> O 1.603151 0.045233 -0.239347 newGTO "def2-TZVP" end | 16> N -0.261283 2.120921 0.020414 newGTO "def2-TZVP" end | 17> N -2.220171 -0.232835 0.101828 newGTO "def2-TZVP" end | 18> N -0.038799 -2.110194 -0.125621 newGTO "def2-TZVP" end | 19> N -0.446211 0.175840 -2.084422 newGTO "def2-TZVP" end | 20> C 1.047222 2.720785 0.324391 | 21> H 1.769499 2.458029 -0.456076 | 22> H 1.411411 2.328704 1.282494 | 23> H 0.941799 3.818844 0.390545 | 24> C -0.687583 2.522614 -1.336595 | 25> C -1.205045 2.596997 1.059371 | 26> C -2.631522 2.097960 0.989826 | 27> H -1.218756 3.700988 1.008834 | 28> H -0.762407 2.305902 2.020794 | 29> C -2.846683 0.608291 1.142026 | 30> H -2.420441 0.286057 2.100921 | 31> H -3.932160 0.395957 1.165672 | 32> H -3.155399 2.499045 0.106153 | 33> H -3.150964 2.568397 1.841601 | 34> C -0.117181 1.588601 -2.366089 | 35> H -0.478972 1.864835 -3.372302 | 36> H 0.977689 1.665115 -2.367944 | 37> H -0.353277 3.553406 -1.545509 | 38> H -1.781024 2.532369 -1.385074 | 39> C -2.370608 -1.642921 0.502808 | 40> C -1.441695 -2.560549 -0.244890 | 41> H -3.414987 -1.973605 0.352758 | 42> H -2.155377 -1.696955 1.578177 | 43> H -1.715515 -2.608952 -1.302979 | 44> H -1.540962 -3.586401 0.150738 | 45> C 0.795662 -2.592522 -1.249144 | 46> C 0.460794 -0.656867 -2.904269 | 47> C 0.406942 -2.142991 -2.639380 | 48> H 1.477009 -0.299937 -2.691176 | 49> H 0.240331 -0.463437 -3.970639 | 50> H 1.146383 -2.598411 -3.318825 | 51> H -0.552699 -2.585056 -2.953936 | 52> H 0.783506 -3.697374 -1.220641 | 53> H 1.815670 -2.252738 -1.025908 | 54> C 0.553064 -2.657237 1.106012 | 55> H -0.080296 -2.418614 1.967684 | 56> H 1.546189 -2.212974 1.255031 | 57> H 0.650579 -3.753398 1.009114 | 58> C -1.857778 -0.151170 -2.385940 | 59> C -2.812880 0.046315 -1.219900 | 60> H -1.890400 -1.192207 -2.719980 | 61> H -2.203093 0.452113 -3.243526 | 62> H -3.176833 1.077447 -1.211330 | 63> H -3.705150 -0.585587 -1.377492 | 64> * | 65> | 66> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn -0.033880 0.006004 0.009381 O -0.030306 0.014434 1.826832 H 0.894367 -0.011369 2.097095 O 1.603151 0.045233 -0.239347 N -0.261283 2.120921 0.020414 N -2.220171 -0.232835 0.101828 N -0.038799 -2.110194 -0.125621 N -0.446211 0.175840 -2.084422 C 1.047222 2.720785 0.324391 H 1.769499 2.458029 -0.456076 H 1.411411 2.328704 1.282494 H 0.941799 3.818844 0.390545 C -0.687583 2.522614 -1.336595 C -1.205045 2.596997 1.059371 C -2.631522 2.097960 0.989826 H -1.218756 3.700988 1.008834 H -0.762407 2.305902 2.020794 C -2.846683 0.608291 1.142026 H -2.420441 0.286057 2.100921 H -3.932160 0.395957 1.165672 H -3.155399 2.499045 0.106153 H -3.150964 2.568397 1.841601 C -0.117181 1.588601 -2.366089 H -0.478972 1.864835 -3.372302 H 0.977689 1.665115 -2.367944 H -0.353277 3.553406 -1.545509 H -1.781024 2.532369 -1.385074 C -2.370608 -1.642921 0.502808 C -1.441695 -2.560549 -0.244890 H -3.414987 -1.973605 0.352758 H -2.155377 -1.696955 1.578177 H -1.715515 -2.608952 -1.302979 H -1.540962 -3.586401 0.150738 C 0.795662 -2.592522 -1.249144 C 0.460794 -0.656867 -2.904269 C 0.406942 -2.142991 -2.639380 H 1.477009 -0.299937 -2.691176 H 0.240331 -0.463437 -3.970639 H 1.146383 -2.598411 -3.318825 H -0.552699 -2.585056 -2.953936 H 0.783506 -3.697374 -1.220641 H 1.815670 -2.252738 -1.025908 C 0.553064 -2.657237 1.106012 H -0.080296 -2.418614 1.967684 H 1.546189 -2.212974 1.255031 H 0.650579 -3.753398 1.009114 C -1.857778 -0.151170 -2.385940 C -2.812880 0.046315 -1.219900 H -1.890400 -1.192207 -2.719980 H -2.203093 0.452113 -3.243526 H -3.176833 1.077447 -1.211330 H -3.705150 -0.585587 -1.377492 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 -0.064024 0.011346 0.017728 1 O 8.0000 0 15.999 -0.057270 0.027276 3.452212 2 H 1.0000 0 1.008 1.690109 -0.021484 3.962935 3 O 8.0000 0 15.999 3.029516 0.085478 -0.452300 4 N 7.0000 0 14.007 -0.493753 4.007960 0.038577 5 N 7.0000 0 14.007 -4.195515 -0.439994 0.192427 6 N 7.0000 0 14.007 -0.073319 -3.987689 -0.237389 7 N 7.0000 0 14.007 -0.843217 0.332289 -3.938987 8 C 6.0000 0 12.011 1.978963 5.141539 0.613010 9 H 1.0000 0 1.008 3.343869 4.645002 -0.861859 10 H 1.0000 0 1.008 2.667180 4.400613 2.423562 11 H 1.0000 0 1.008 1.779742 7.216569 0.738023 12 C 6.0000 0 12.011 -1.299344 4.767050 -2.525799 13 C 6.0000 0 12.011 -2.277205 4.907613 2.001921 14 C 6.0000 0 12.011 -4.972856 3.964570 1.870500 15 H 1.0000 0 1.008 -2.303115 6.993854 1.906420 16 H 1.0000 0 1.008 -1.440740 4.357523 3.818747 17 C 6.0000 0 12.011 -5.379451 1.149503 2.158116 18 H 1.0000 0 1.008 -4.573971 0.540569 3.970165 19 H 1.0000 0 1.008 -7.430706 0.748250 2.202801 20 H 1.0000 0 1.008 -5.962840 4.722511 0.200600 21 H 1.0000 0 1.008 -5.954459 4.853567 3.480122 22 C 6.0000 0 12.011 -0.221440 3.002021 -4.471260 23 H 1.0000 0 1.008 -0.905126 3.524027 -6.372727 24 H 1.0000 0 1.008 1.847564 3.146611 -4.474766 25 H 1.0000 0 1.008 -0.667597 6.714964 -2.920589 26 H 1.0000 0 1.008 -3.365648 4.785484 -2.617411 27 C 6.0000 0 12.011 -4.479800 -3.104671 0.950169 28 C 6.0000 0 12.011 -2.724409 -4.838736 -0.462775 29 H 1.0000 0 1.008 -6.453390 -3.729573 0.666616 30 H 1.0000 0 1.008 -4.073072 -3.206780 2.982322 31 H 1.0000 0 1.008 -3.241854 -4.930205 -2.462273 32 H 1.0000 0 1.008 -2.911996 -6.777316 0.284854 33 C 6.0000 0 12.011 1.503583 -4.899157 -2.360540 34 C 6.0000 0 12.011 0.870774 -1.241299 -5.488273 35 C 6.0000 0 12.011 0.769009 -4.049666 -4.987705 36 H 1.0000 0 1.008 2.791143 -0.566799 -5.085586 37 H 1.0000 0 1.008 0.454160 -0.875769 -7.503420 38 H 1.0000 0 1.008 2.166350 -4.910285 -6.271670 39 H 1.0000 0 1.008 -1.044450 -4.885048 -5.582130 40 H 1.0000 0 1.008 1.480612 -6.987024 -2.306677 41 H 1.0000 0 1.008 3.431119 -4.257058 -1.938685 42 C 6.0000 0 12.011 1.045139 -5.021450 2.090060 43 H 1.0000 0 1.008 -0.151737 -4.570518 3.718384 44 H 1.0000 0 1.008 2.921874 -4.181915 2.371665 45 H 1.0000 0 1.008 1.229416 -7.092894 1.906949 46 C 6.0000 0 12.011 -3.510692 -0.285670 -4.508773 47 C 6.0000 0 12.011 -5.315573 0.087523 -2.305277 48 H 1.0000 0 1.008 -3.572338 -2.252945 -5.140017 49 H 1.0000 0 1.008 -4.163242 0.854370 -6.129376 50 H 1.0000 0 1.008 -6.003344 2.036080 -2.289082 51 H 1.0000 0 1.008 -7.001719 -1.106599 -2.603083 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.817474064678 0.00000000 0.00000000 H 2 1 0 0.963705370384 106.39158689 0.00000000 O 1 2 3 1.656283498495 98.51781897 356.91034957 N 1 2 3 2.127136048396 89.45063074 262.18465980 N 1 2 3 2.201240298652 87.73388957 172.07798173 N 1 2 3 2.120505532124 93.91621538 88.44852461 N 1 2 3 2.140764378269 167.97633329 202.06446065 C 5 1 2 1.471198208961 108.14268032 77.40110344 H 9 5 1 1.095378253552 109.96479355 62.02276073 H 9 5 1 1.097416282407 109.26120273 303.02289003 H 9 5 1 1.105090009061 109.43060780 183.09661882 C 5 1 2 1.478026516112 107.23476316 195.51389658 C 5 1 2 1.482149357612 113.02107311 319.27459865 C 14 5 1 1.512848659292 117.53045369 300.00771681 H 14 5 1 1.105232151166 107.25905898 177.68177638 H 14 5 1 1.097724411224 105.78357643 62.52605674 C 6 1 2 1.477166921246 112.89487089 41.38846559 H 18 6 1 1.097723377880 106.45647465 298.92676871 H 18 6 1 1.106302480518 108.77840015 182.98764303 H 15 14 5 1.102811978210 111.39414883 292.12716660 H 15 14 5 1.103019316675 105.53666375 180.01615188 C 8 1 4 1.477663927593 102.67358943 286.72234855 H 23 8 1 1.104383335534 109.86869834 191.38732014 H 23 8 1 1.097541867138 106.80414675 74.57698732 H 13 5 1 1.103602151274 109.89380843 207.79610180 H 13 5 1 1.094558629744 109.34267420 91.09948108 C 6 1 2 1.473688833765 102.51147304 285.39009200 C 7 1 2 1.478229314823 108.14228159 93.79173458 H 28 6 1 1.105709910418 110.22192725 193.70719314 H 28 6 1 1.098026658455 107.07088792 76.88181861 H 29 7 1 1.094016715928 109.21092110 90.24585210 H 29 7 1 1.103969101731 109.84775927 206.62903738 C 7 1 2 1.480293684251 111.85037194 217.56887903 C 8 1 4 1.479259315091 112.29114284 41.56379213 C 35 8 1 1.510506790319 115.77150528 60.71168145 H 35 8 1 1.097952903259 106.07752175 300.20938822 H 35 8 1 1.105967484228 108.28277605 184.09114262 H 36 35 8 1.102644945985 105.92572660 180.76310552 H 36 35 8 1.102396385263 112.05690922 67.96382316 H 34 7 1 1.105286447600 107.45352867 177.14775466 H 34 7 1 1.098045444604 105.57615810 61.70119818 C 7 1 2 1.471895954647 108.46336583 334.97176824 H 43 7 1 1.095702724882 110.16143121 65.07680696 H 43 7 1 1.098122735014 109.07787128 305.29899088 H 43 7 1 1.104747634327 109.32162621 185.61610230 C 8 1 4 1.479989878314 111.43441082 165.92605615 C 6 1 2 1.475192728821 109.93141380 165.47683833 H 47 8 1 1.093802976707 107.51517764 262.29913484 H 47 8 1 1.103923264865 109.62509668 147.64912670 H 48 6 1 1.093511971829 107.76650069 262.00202745 H 48 6 1 1.104663355493 110.12733013 147.08704186 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.434528237746 0.00000000 0.00000000 H 2 1 0 1.821139223815 106.39158689 0.00000000 O 1 2 3 3.129922212288 98.51781897 356.91034957 N 1 2 3 4.019704581060 89.45063074 262.18465980 N 1 2 3 4.159741319404 87.73388957 172.07798173 N 1 2 3 4.007174721180 93.91621538 88.44852461 N 1 2 3 4.045458392183 167.97633329 202.06446065 C 5 1 2 2.780161703652 108.14268032 77.40110344 H 9 5 1 2.069964912266 109.96479355 62.02276073 H 9 5 1 2.073816228654 109.26120273 303.02289003 H 9 5 1 2.088317470457 109.43060780 183.09661882 C 5 1 2 2.793065334125 107.23476316 195.51389658 C 5 1 2 2.800856375454 113.02107311 319.27459865 C 14 5 1 2.858869648133 117.53045369 300.00771681 H 14 5 1 2.088586080108 107.25905898 177.68177638 H 14 5 1 2.074398507734 105.78357643 62.52605674 C 6 1 2 2.791440935243 112.89487089 41.38846559 H 18 6 1 2.074396554997 106.45647465 298.92676871 H 18 6 1 2.090608709457 108.77840015 182.98764303 H 15 14 5 2.084012616024 111.39414883 292.12716660 H 15 14 5 2.084404428941 105.53666375 180.01615188 C 8 1 4 2.792380141125 102.67358943 286.72234855 H 23 8 1 2.086982051026 109.86869834 191.38732014 H 23 8 1 2.074053549404 106.80414675 74.57698732 H 13 5 1 2.085505826714 109.89380843 207.79610180 H 13 5 1 2.068416047736 109.34267420 91.09948108 C 6 1 2 2.784868302435 102.51147304 285.39009200 C 7 1 2 2.793448568149 108.14228159 93.79173458 H 28 6 1 2.089488914253 110.22192725 193.70719314 H 28 6 1 2.074969672225 107.07088792 76.88181861 H 29 7 1 2.067391979036 109.21092110 90.24585210 H 29 7 1 2.086199262583 109.84775927 206.62903738 C 7 1 2 2.797349661008 111.85037194 217.56887903 C 8 1 4 2.795394986574 112.29114284 41.56379213 C 35 8 1 2.854444157132 115.77150528 60.71168145 H 35 8 1 2.074830295102 106.07752175 300.20938822 H 35 8 1 2.089975658212 108.28277605 184.09114262 H 36 35 8 2.083696970864 105.92572660 180.76310552 H 36 35 8 2.083227259173 112.05690922 67.96382316 H 34 7 1 2.088688685499 107.45352867 177.14775466 H 34 7 1 2.075005172902 105.57615810 61.70119818 C 7 1 2 2.781480251910 108.46336583 334.97176824 H 43 7 1 2.070578074218 110.16143121 65.07680696 H 43 7 1 2.075151230609 109.07787128 305.29899088 H 43 7 1 2.087670475974 109.32162621 185.61610230 C 8 1 4 2.796775550990 111.43441082 165.92605615 C 6 1 2 2.787710252223 109.93141380 165.47683833 H 47 8 1 2.066988070444 107.51517764 262.29913484 H 47 8 1 2.086112643459 109.62509668 147.64912670 H 48 6 1 2.066438150921 107.76650069 262.00202745 H 48 6 1 2.087511212059 110.12733013 147.08704186 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Mn : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type 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 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3O basis set group => 2 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 9H basis set group => 6 Atom 10H basis set group => 6 Atom 11H basis set group => 6 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15H basis set group => 6 Atom 16H basis set group => 6 Atom 17C basis set group => 5 Atom 18H basis set group => 6 Atom 19H basis set group => 6 Atom 20H basis set group => 6 Atom 21H basis set group => 6 Atom 22C basis set group => 5 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27C basis set group => 5 Atom 28C basis set group => 5 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33C basis set group => 5 Atom 34C basis set group => 5 Atom 35C basis set group => 5 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42C basis set group => 5 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48H basis set group => 6 Atom 49H basis set group => 6 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 Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type 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 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3O basis set group => 2 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 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17C basis set group => 5 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22C basis set group => 5 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27C basis set group => 5 Atom 28C basis set group => 5 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33C basis set group => 5 Atom 34C basis set group => 5 Atom 35C basis set group => 5 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42C basis set group => 5 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48H basis set group => 3 Atom 49H basis set group => 3 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 ... 453 # of primitive gaussian functions ... 851 # of contracted shells ... 232 # of contracted basis functions ... 512 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 763 # of primitive gaussian functions ... 2003 # of contracted shells ... 478 # of contracted aux-basis functions ... 1410 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.75 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 ( 0.004 sec) 24381 of 27028 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.012 sec) Shell pair data done in ( 0.020 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.464 sec ( 0.024 min) One electron matrix time ... 0.323 sec ( 0.005 min) = 22.0% Schwartz matrix evaluation time ... 0.436 sec ( 0.007 min) = 29.8% Two index repulsion integral time ... 0.102 sec ( 0.002 min) = 7.0% Cholesky decomposition of V ... 0.539 sec ( 0.009 min) = 36.8% Three index repulsion integral time ... 0.001 sec ( 0.000 min) = 0.1% ************************************************************ * 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 .... 1410 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 027_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 4 Number of Electrons NEL .... 183 Basis Dimension Dim .... 512 Nuclear Repulsion ENuc .... 2751.3583777952 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 ... 2.014e-04 Time for diagonalization ... 0.495 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.064 sec Total time needed ... 0.560 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) ... 60950 ( 0.0 sec) # of grid points (after weights+screening) ... 52133 ( 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 0.2 sec Total number of grid points ... 52133 Total number of batches ... 843 Average number of points per batch ... 61 Average number of grid points per atom ... 1003 Average number of shells per batch ... 177.69 (76.59%) Average number of basis functions per batch ... 404.87 (79.08%) Average number of large shells per batch ... 130.46 (73.42%) Average number of large basis fcns per batch ... 290.91 (71.85%) Maximum spatial batch extension ... 16.85, 9.59, 17.57 au Average spatial batch extension ... 0.13, 0.12, 0.15 au Time for grid setup = 0.375 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 184.005229338 EX = -153.026854130 EC = -6.530632815 EX+EC = -159.557486946 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.0 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 22530 ( 0.0 sec) # of grid points (after weights+screening) ... 19441 ( 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 ... 19441 Total number of batches ... 330 Average number of points per batch ... 58 Average number of grid points per atom ... 374 Average number of shells per batch ... 179.27 (77.27%) Average number of basis functions per batch ... 410.00 (80.08%) Average number of large shells per batch ... 133.09 (74.24%) Average number of large basis fcns per batch ... 298.73 (72.86%) Maximum spatial batch extension ... 16.18, 5.53, 14.65 au Average spatial batch extension ... 0.16, 0.14, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 28938 ( 0.0 sec) # of grid points (after weights+screening) ... 24889 ( 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 ... 24889 Total number of batches ... 411 Average number of points per batch ... 60 Average number of grid points per atom ... 479 Average number of shells per batch ... 179.33 (77.30%) Average number of basis functions per batch ... 410.07 (80.09%) Average number of large shells per batch ... 131.59 (73.38%) Average number of large basis fcns per batch ... 294.19 (71.74%) Maximum spatial batch extension ... 17.10, 7.56, 16.03 au Average spatial batch extension ... 0.16, 0.13, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 52580 ( 0.0 sec) # of grid points (after weights+screening) ... 45102 ( 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 ... 45102 Total number of batches ... 731 Average number of points per batch ... 61 Average number of grid points per atom ... 867 Average number of shells per batch ... 178.40 (76.90%) Average number of basis functions per batch ... 407.09 (79.51%) Average number of large shells per batch ... 131.81 (73.88%) Average number of large basis fcns per batch ... 295.13 (72.50%) Maximum spatial batch extension ... 16.14, 9.00, 17.08 au Average spatial batch extension ... 0.13, 0.13, 0.16 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 = 1.186 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Mn used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for 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 ... 1346 GEPOL Volume ... 2409.3139 GEPOL Surface-area ... 1010.1650 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.3s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2069.3325832299 0.000000000000 0.06143182 0.00045047 0.1911673 0.130987061 1 -2069.8295457411 -0.496962511167 0.05086831 0.00056979 0.1228750 0.085921567 2 -2070.0554954005 -0.225949659403 0.05531363 0.00048133 0.0879010 0.039468589 3 -2070.1102830580 -0.054787657535 0.03532928 0.00046550 0.0549611 0.023886413 4 -2070.1333957777 -0.023112719658 0.01566703 0.00012616 0.0167957 0.011127103 5 -2070.1420848205 -0.008689042805 0.01086075 0.00011762 0.0124078 0.008110829 6 -2070.1486600748 -0.006575254340 0.01419425 0.00026831 0.0105774 0.005918713 7 -2070.1567438919 -0.008083817010 0.00588976 0.00009249 0.0047894 0.004793590 8 -2070.1582254662 -0.001481574326 0.00388477 0.00004866 0.0031553 0.002448814 9 -2070.1585584261 -0.000332959897 0.00232906 0.00002129 0.0021230 0.000920658 10 -2070.1585964381 -0.000038012050 0.00100817 0.00001314 0.0008573 0.000683633 11 -2070.1586318343 -0.000035396204 0.00075148 0.00000648 0.0004542 0.000275475 *** 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 12 -2070.15863669 -0.0000048514 0.000259 0.000259 0.000640 0.000005 *** Restarting incremental Fock matrix formation *** 13 -2070.15865361 -0.0000169274 0.000186 0.000953 0.001019 0.000007 14 -2070.15864649 0.0000071190 0.000477 0.000657 0.000653 0.000005 15 -2070.15865480 -0.0000083033 0.000310 0.001261 0.000878 0.000007 16 -2070.15863411 0.0000206842 0.001356 0.001088 0.000724 0.000006 17 -2070.15865602 -0.0000219065 0.000045 0.000314 0.000070 0.000001 18 -2070.15865586 0.0000001604 0.000039 0.000125 0.000044 0.000001 19 -2070.15865611 -0.0000002521 0.000025 0.000204 0.000045 0.000000 20 -2070.15865615 -0.0000000399 0.000019 0.000154 0.000027 0.000000 21 -2070.15865619 -0.0000000344 0.000008 0.000127 0.000024 0.000000 22 -2070.15865620 -0.0000000099 0.000003 0.000059 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 23 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) ... 239118 ( 0.0 sec) # of grid points (after weights+screening) ... 198898 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.6 sec Reduced shell lists constructed in 0.9 sec Total number of grid points ... 198898 Total number of batches ... 3131 Average number of points per batch ... 63 Average number of grid points per atom ... 3825 Average number of shells per batch ... 169.59 (73.10%) Average number of basis functions per batch ... 382.32 (74.67%) Average number of large shells per batch ... 120.66 (71.15%) Average number of large basis fcns per batch ... 265.76 (69.51%) Maximum spatial batch extension ... 12.52, 10.70, 15.37 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 1.4 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.001638104 Integrated number of electrons ... 183.000573529 Previous integrated no of electrons ... 183.009810356 Old exchange energy = -20.536963000 Eh New exchange energy = -20.536301897 Eh Exchange energy change after final integration = 0.000661103 Eh Total energy after final integration = -2070.156357047 Eh Final COS-X integration done in = 11.152 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2070.15635705 Eh -56331.81833 eV Components: Nuclear Repulsion : 2751.35837780 Eh 74868.26769 eV Electronic Energy : -4821.51473484 Eh -131200.08602 eV One Electron Energy: -8293.40873275 Eh -225675.12472 eV Two Electron Energy: 3471.89399791 Eh 94475.03870 eV CPCM Dielectric : -0.08392932 Eh -2.28383 eV Virial components: Potential Energy : -4132.28995181 Eh -112445.32620 eV Kinetic Energy : 2062.13359476 Eh 56113.50787 eV Virial Ratio : 2.00389052 DFT components: N(Alpha) : 93.000278565161 electrons N(Beta) : 90.000294964113 electrons N(Total) : 183.000573529274 electrons E(X) : -154.168480234802 Eh E(C) : -7.592965515769 Eh E(XC) : -161.761445750570 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03259482 Charge-correction : 0.00264905 Eh 0.07208 eV Free-energy (cav+disp) : 0.00515426 Eh 0.14025 eV Corrected G(solv) : -2070.14855374 Eh -56331.60599 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.8604e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9984e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5772e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.2114e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.7852e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (027_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (027_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (027_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 : 3.806248 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.056248 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -234.844364 -6390.4400 1 1.0000 -27.201768 -740.1978 2 1.0000 -23.321465 -634.6093 3 1.0000 -23.320332 -634.5785 4 1.0000 -23.315845 -634.4564 5 1.0000 -18.913181 -514.6538 6 1.0000 -18.887671 -513.9596 7 1.0000 -14.223903 -387.0521 8 1.0000 -14.223223 -387.0336 9 1.0000 -14.219631 -386.9358 10 1.0000 -14.209658 -386.6645 11 1.0000 -10.087201 -274.4867 12 1.0000 -10.086531 -274.4685 13 1.0000 -10.085880 -274.4507 14 1.0000 -10.085527 -274.4411 15 1.0000 -10.085468 -274.4395 16 1.0000 -10.083523 -274.3866 17 1.0000 -10.079846 -274.2866 18 1.0000 -10.078844 -274.2593 19 1.0000 -10.078737 -274.2564 20 1.0000 -10.078211 -274.2421 21 1.0000 -10.066804 -273.9317 22 1.0000 -10.065872 -273.9063 23 1.0000 -10.052455 -273.5412 24 1.0000 -10.052131 -273.5324 25 1.0000 -3.186321 -86.7042 26 1.0000 -2.069858 -56.3237 27 1.0000 -2.067943 -56.2716 28 1.0000 -2.060118 -56.0586 29 1.0000 -0.956031 -26.0149 30 1.0000 -0.938804 -25.5462 31 1.0000 -0.926851 -25.2209 32 1.0000 -0.924026 -25.1440 33 1.0000 -0.913828 -24.8665 34 1.0000 -0.832397 -22.6507 35 1.0000 -0.778455 -21.1828 36 1.0000 -0.761658 -20.7258 37 1.0000 -0.756022 -20.5724 38 1.0000 -0.745458 -20.2850 39 1.0000 -0.714191 -19.4341 40 1.0000 -0.675255 -18.3746 41 1.0000 -0.663542 -18.0559 42 1.0000 -0.649822 -17.6826 43 1.0000 -0.645373 -17.5615 44 1.0000 -0.599598 -16.3159 45 1.0000 -0.596615 -16.2347 46 1.0000 -0.587499 -15.9867 47 1.0000 -0.561939 -15.2911 48 1.0000 -0.541809 -14.7434 49 1.0000 -0.520721 -14.1695 50 1.0000 -0.511713 -13.9244 51 1.0000 -0.504158 -13.7188 52 1.0000 -0.489039 -13.3074 53 1.0000 -0.485145 -13.2015 54 1.0000 -0.482546 -13.1307 55 1.0000 -0.477187 -12.9849 56 1.0000 -0.463152 -12.6030 57 1.0000 -0.455685 -12.3998 58 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0.0000 0.296923 8.0797 148 0.0000 0.303825 8.2675 149 0.0000 0.309647 8.4259 150 0.0000 0.329768 8.9734 151 0.0000 0.336091 9.1455 152 0.0000 0.346551 9.4301 153 0.0000 0.361219 9.8293 154 0.0000 0.386658 10.5215 155 0.0000 0.395545 10.7633 156 0.0000 0.400800 10.9063 157 0.0000 0.402682 10.9575 158 0.0000 0.409447 11.1416 159 0.0000 0.422115 11.4863 160 0.0000 0.426677 11.6105 161 0.0000 0.434858 11.8331 162 0.0000 0.438082 11.9208 163 0.0000 0.443952 12.0806 164 0.0000 0.452090 12.3020 165 0.0000 0.458169 12.4674 166 0.0000 0.463584 12.6148 167 0.0000 0.480655 13.0793 168 0.0000 0.485189 13.2027 169 0.0000 0.488955 13.3052 170 0.0000 0.496034 13.4978 171 0.0000 0.506322 13.7777 172 0.0000 0.513105 13.9623 173 0.0000 0.526719 14.3327 174 0.0000 0.528421 14.3791 175 0.0000 0.531680 14.4677 176 0.0000 0.537474 14.6254 177 0.0000 0.543539 14.7904 178 0.0000 0.550047 14.9675 179 0.0000 0.556312 15.1380 180 0.0000 0.562955 15.3188 181 0.0000 0.566448 15.4138 182 0.0000 0.570988 15.5374 183 0.0000 0.573813 15.6143 184 0.0000 0.586141 15.9497 185 0.0000 0.589136 16.0312 186 0.0000 0.593403 16.1473 187 0.0000 0.596468 16.2307 188 0.0000 0.606598 16.5064 189 0.0000 0.609038 16.5728 190 0.0000 0.620109 16.8740 191 0.0000 0.620431 16.8828 192 0.0000 0.624583 16.9958 193 0.0000 0.627829 17.0841 194 0.0000 0.630346 17.1526 195 0.0000 0.632903 17.2222 196 0.0000 0.639991 17.4150 197 0.0000 0.647136 17.6095 198 0.0000 0.651170 17.7192 199 0.0000 0.653688 17.7878 200 0.0000 0.654971 17.8227 201 0.0000 0.662424 18.0255 202 0.0000 0.667861 18.1734 203 0.0000 0.675885 18.3918 204 0.0000 0.676354 18.4045 205 0.0000 0.679002 18.4766 206 0.0000 0.683908 18.6101 207 0.0000 0.686863 18.6905 208 0.0000 0.690518 18.7900 209 0.0000 0.697487 18.9796 210 0.0000 0.699130 19.0243 211 0.0000 0.701498 19.0887 212 0.0000 0.704032 19.1577 213 0.0000 0.707729 19.2583 214 0.0000 0.710684 19.3387 215 0.0000 0.717007 19.5107 216 0.0000 0.720606 19.6087 217 0.0000 0.721735 19.6394 218 0.0000 0.729720 19.8567 219 0.0000 0.733651 19.9637 220 0.0000 0.733948 19.9717 221 0.0000 0.744291 20.2532 222 0.0000 0.751155 20.4400 223 0.0000 0.754153 20.5215 224 0.0000 0.758832 20.6489 225 0.0000 0.763453 20.7746 226 0.0000 0.767992 20.8981 227 0.0000 0.784049 21.3350 228 0.0000 0.788103 21.4454 229 0.0000 0.791851 21.5474 230 0.0000 0.795211 21.6388 231 0.0000 0.810348 22.0507 232 0.0000 0.828595 22.5472 233 0.0000 0.835982 22.7482 234 0.0000 0.846899 23.0453 235 0.0000 0.860583 23.4176 236 0.0000 0.881897 23.9976 237 0.0000 0.885507 24.0959 238 0.0000 0.897720 24.4282 239 0.0000 0.905981 24.6530 240 0.0000 0.916493 24.9390 241 0.0000 0.922207 25.0945 242 0.0000 0.937960 25.5232 243 0.0000 0.948215 25.8023 244 0.0000 0.969855 26.3911 245 0.0000 0.974573 26.5195 246 0.0000 0.981857 26.7177 247 0.0000 0.987406 26.8687 248 0.0000 1.001237 27.2450 249 0.0000 1.008117 27.4322 250 0.0000 1.018990 27.7281 251 0.0000 1.027230 27.9523 252 0.0000 1.048102 28.5203 253 0.0000 1.076158 29.2837 254 0.0000 1.078076 29.3360 255 0.0000 1.094010 29.7695 256 0.0000 1.101375 29.9699 257 0.0000 1.112709 30.2783 258 0.0000 1.117806 30.4171 259 0.0000 1.129261 30.7288 260 0.0000 1.142867 31.0990 261 0.0000 1.153849 31.3978 262 0.0000 1.168655 31.8007 263 0.0000 1.189593 32.3705 264 0.0000 1.197906 32.5967 265 0.0000 1.216300 33.0972 266 0.0000 1.222677 33.2707 267 0.0000 1.227547 33.4033 268 0.0000 1.231254 33.5041 269 0.0000 1.250217 34.0201 270 0.0000 1.269329 34.5402 271 0.0000 1.291150 35.1340 272 0.0000 1.299855 35.3708 273 0.0000 1.332339 36.2548 274 0.0000 1.346784 36.6478 275 0.0000 1.353105 36.8198 276 0.0000 1.360695 37.0264 277 0.0000 1.379568 37.5400 278 0.0000 1.392135 37.8819 279 0.0000 1.432893 38.9910 280 0.0000 1.443047 39.2673 281 0.0000 1.466127 39.8953 282 0.0000 1.497862 40.7589 283 0.0000 1.514112 41.2011 284 0.0000 1.544475 42.0273 285 0.0000 1.563998 42.5586 286 0.0000 1.570246 42.7286 287 0.0000 1.582914 43.0733 288 0.0000 1.585485 43.1433 289 0.0000 1.599190 43.5162 290 0.0000 1.609542 43.7979 291 0.0000 1.618933 44.0534 292 0.0000 1.620353 44.0920 293 0.0000 1.628892 44.3244 294 0.0000 1.645333 44.7718 295 0.0000 1.661997 45.2252 296 0.0000 1.665215 45.3128 297 0.0000 1.680415 45.7264 298 0.0000 1.689219 45.9660 299 0.0000 1.695068 46.1251 300 0.0000 1.709026 46.5050 301 0.0000 1.716252 46.7016 302 0.0000 1.727049 46.9954 303 0.0000 1.754062 47.7304 304 0.0000 1.769861 48.1604 305 0.0000 1.777685 48.3733 306 0.0000 1.787020 48.6273 307 0.0000 1.804631 49.1065 308 0.0000 1.807533 49.1855 309 0.0000 1.817422 49.4546 310 0.0000 1.823033 49.6073 311 0.0000 1.833320 49.8872 312 0.0000 1.850645 50.3586 313 0.0000 1.858016 50.5592 314 0.0000 1.868277 50.8384 315 0.0000 1.876361 51.0584 316 0.0000 1.884528 51.2806 317 0.0000 1.888928 51.4003 318 0.0000 1.901107 51.7317 319 0.0000 1.920261 52.2530 320 0.0000 1.933483 52.6127 321 0.0000 1.945604 52.9426 322 0.0000 1.961435 53.3733 323 0.0000 1.968666 53.5701 324 0.0000 1.999070 54.3975 325 0.0000 2.015064 54.8327 326 0.0000 2.016406 54.8692 327 0.0000 2.023337 55.0578 328 0.0000 2.042500 55.5793 329 0.0000 2.050574 55.7990 330 0.0000 2.063250 56.1439 331 0.0000 2.064217 56.1702 332 0.0000 2.068247 56.2799 333 0.0000 2.076995 56.5179 334 0.0000 2.086520 56.7771 335 0.0000 2.093223 56.9595 336 0.0000 2.100528 57.1583 337 0.0000 2.103265 57.2327 338 0.0000 2.110730 57.4359 339 0.0000 2.115912 57.5769 340 0.0000 2.136233 58.1298 341 0.0000 2.146973 58.4221 342 0.0000 2.154685 58.6320 343 0.0000 2.158982 58.7489 344 0.0000 2.169503 59.0352 345 0.0000 2.180852 59.3440 346 0.0000 2.184427 59.4413 347 0.0000 2.192404 59.6583 348 0.0000 2.202344 59.9288 349 0.0000 2.208738 60.1028 350 0.0000 2.225822 60.5677 351 0.0000 2.243091 61.0376 352 0.0000 2.251546 61.2677 353 0.0000 2.261073 61.5269 354 0.0000 2.266241 61.6675 355 0.0000 2.276761 61.9538 356 0.0000 2.290984 62.3408 357 0.0000 2.298856 62.5551 358 0.0000 2.317250 63.0556 359 0.0000 2.319206 63.1088 360 0.0000 2.339050 63.6488 361 0.0000 2.351684 63.9926 362 0.0000 2.363282 64.3082 363 0.0000 2.371288 64.5260 364 0.0000 2.383164 64.8492 365 0.0000 2.405272 65.4508 366 0.0000 2.410190 65.5846 367 0.0000 2.413579 65.6768 368 0.0000 2.425749 66.0080 369 0.0000 2.443048 66.4787 370 0.0000 2.457099 66.8611 371 0.0000 2.464825 67.0713 372 0.0000 2.476651 67.3931 373 0.0000 2.480271 67.4916 374 0.0000 2.488441 67.7139 375 0.0000 2.511188 68.3329 376 0.0000 2.532873 68.9230 377 0.0000 2.558595 69.6229 378 0.0000 2.572813 70.0098 379 0.0000 2.593775 70.5802 380 0.0000 2.599454 70.7347 381 0.0000 2.631359 71.6029 382 0.0000 2.632302 71.6286 383 0.0000 2.675832 72.8131 384 0.0000 2.685400 73.0735 385 0.0000 2.714553 73.8667 386 0.0000 2.716850 73.9292 387 0.0000 2.730228 74.2933 388 0.0000 2.751186 74.8636 389 0.0000 2.777091 75.5685 390 0.0000 2.806446 76.3673 391 0.0000 2.841677 77.3260 392 0.0000 2.858977 77.7967 393 0.0000 2.916534 79.3629 394 0.0000 2.921649 79.5021 395 0.0000 2.934805 79.8601 396 0.0000 2.963850 80.6505 397 0.0000 2.981442 81.1292 398 0.0000 2.990406 81.3731 399 0.0000 3.000211 81.6399 400 0.0000 3.014633 82.0323 401 0.0000 3.020753 82.1989 402 0.0000 3.056241 83.1646 403 0.0000 3.075910 83.6998 404 0.0000 3.104386 84.4746 405 0.0000 3.154567 85.8401 406 0.0000 3.188821 86.7722 407 0.0000 3.290714 89.5449 408 0.0000 3.350084 91.1604 409 0.0000 3.486455 94.8713 410 0.0000 3.498891 95.2097 411 0.0000 3.556832 96.7863 412 0.0000 3.578144 97.3663 413 0.0000 3.613982 98.3415 414 0.0000 3.677170 100.0609 415 0.0000 3.775893 102.7473 416 0.0000 3.926519 106.8460 417 0.0000 3.970727 108.0490 418 0.0000 4.029970 109.6611 419 0.0000 4.034057 109.7723 420 0.0000 4.046720 110.1168 421 0.0000 4.083328 111.1130 422 0.0000 4.097311 111.4935 423 0.0000 4.110845 111.8618 424 0.0000 4.119781 112.1049 425 0.0000 4.134170 112.4965 426 0.0000 4.173698 113.5721 427 0.0000 4.187094 113.9366 428 0.0000 4.190167 114.0202 429 0.0000 4.196769 114.1999 430 0.0000 4.212748 114.6347 431 0.0000 4.214672 114.6871 432 0.0000 4.224817 114.9631 433 0.0000 4.243465 115.4706 434 0.0000 4.253103 115.7328 435 0.0000 4.257253 115.8458 436 0.0000 4.264099 116.0320 437 0.0000 4.282264 116.5263 438 0.0000 4.286181 116.6329 439 0.0000 4.287082 116.6574 440 0.0000 4.307064 117.2012 441 0.0000 4.327875 117.7675 442 0.0000 4.604172 125.2859 443 0.0000 4.624995 125.8525 444 0.0000 4.640174 126.2656 445 0.0000 4.649792 126.5273 446 0.0000 4.710532 128.1801 447 0.0000 4.728845 128.6784 448 0.0000 4.733412 128.8027 449 0.0000 4.757733 129.4645 450 0.0000 4.812961 130.9673 451 0.0000 4.831778 131.4794 452 0.0000 4.856857 132.1618 453 0.0000 4.878203 132.7427 454 0.0000 5.005697 136.2119 455 0.0000 5.018587 136.5627 456 0.0000 5.024805 136.7319 457 0.0000 5.033471 136.9677 458 0.0000 5.043457 137.2394 459 0.0000 5.052794 137.4935 460 0.0000 5.064023 137.7991 461 0.0000 5.080197 138.2392 462 0.0000 5.096225 138.6753 463 0.0000 5.119026 139.2958 464 0.0000 5.135930 139.7558 465 0.0000 5.143273 139.9556 466 0.0000 5.148035 140.0852 467 0.0000 5.161768 140.4588 468 0.0000 5.175022 140.8195 469 0.0000 5.192080 141.2837 470 0.0000 5.203440 141.5928 471 0.0000 5.246353 142.7605 472 0.0000 5.279632 143.6661 473 0.0000 5.290295 143.9562 474 0.0000 5.340913 145.3336 475 0.0000 5.354323 145.6985 476 0.0000 5.413388 147.3058 477 0.0000 5.472376 148.9109 478 0.0000 5.758135 156.6868 479 0.0000 6.188863 168.4075 480 0.0000 6.329701 172.2399 481 0.0000 6.393109 173.9654 482 0.0000 6.423008 174.7789 483 0.0000 6.492044 176.6575 484 0.0000 6.509046 177.1201 485 0.0000 6.535069 177.8283 486 0.0000 6.626354 180.3123 487 0.0000 6.689457 182.0294 488 0.0000 6.877965 187.1589 489 0.0000 6.997650 190.4157 490 0.0000 7.054589 191.9651 491 0.0000 7.065154 192.2526 492 0.0000 7.122259 193.8065 493 0.0000 7.131311 194.0528 494 0.0000 7.181390 195.4156 495 0.0000 7.293329 198.4616 496 0.0000 7.306322 198.8151 497 0.0000 7.429993 202.1804 498 0.0000 7.639074 207.8698 499 0.0000 7.953688 216.4309 500 0.0000 8.076904 219.7837 501 0.0000 8.128243 221.1807 502 0.0000 8.157602 221.9796 503 0.0000 8.328009 226.6167 504 0.0000 8.491464 231.0645 505 0.0000 8.608084 234.2379 506 0.0000 32.008340 870.9912 507 0.0000 32.113690 873.8579 508 0.0000 32.249318 877.5485 509 0.0000 32.302877 879.0060 510 0.0000 43.827091 1192.5958 511 0.0000 43.872920 1193.8428 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Mn: 0.361758 2.650532 1 O : -0.572886 0.040247 2 H : 0.335175 0.016321 3 O : -0.530876 0.442272 4 N : -0.789590 -0.052814 5 N : -0.839057 -0.028260 6 N : -0.792191 -0.052477 7 N : -0.841060 -0.029995 8 C : 0.033785 0.008118 9 H : 0.162211 0.000309 10 H : 0.142181 0.000242 11 H : 0.118818 -0.004175 12 C : 0.099093 0.003422 13 C : 0.124134 0.003906 14 C : -0.252656 -0.000700 15 H : 0.115263 -0.004298 16 H : 0.129202 -0.000179 17 C : 0.135899 0.001765 18 H : 0.129220 -0.000368 19 H : 0.104959 -0.000445 20 H : 0.153275 0.000112 21 H : 0.136704 0.000119 22 C : 0.151694 0.001476 23 H : 0.115994 -0.000671 24 H : 0.132022 0.000583 25 H : 0.123861 -0.002503 26 H : 0.133117 0.000094 27 C : 0.127770 0.001290 28 C : 0.097686 0.001480 29 H : 0.115592 -0.000426 30 H : 0.134494 0.000173 31 H : 0.131223 0.000110 32 H : 0.122346 -0.002899 33 C : 0.114255 0.004625 34 C : 0.130664 0.004419 35 C : -0.236611 -0.000021 36 H : 0.129490 0.000510 37 H : 0.112853 -0.002108 38 H : 0.140239 0.000183 39 H : 0.149927 0.000243 40 H : 0.114751 -0.004482 41 H : 0.133883 0.000621 42 C : 0.039478 0.007374 43 H : 0.160581 0.000003 44 H : 0.150809 0.000799 45 H : 0.120608 -0.002898 46 C : 0.090375 -0.000066 47 C : 0.079586 0.000954 48 H : 0.133818 0.000128 49 H : 0.129935 -0.001599 50 H : 0.133209 0.000046 51 H : 0.122988 -0.001093 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Mns : 6.587052 s : 6.587052 pz : 4.174138 p : 12.471835 px : 4.128433 py : 4.169264 dz2 : 0.831789 d : 5.552473 dxz : 1.342306 dyz : 1.181014 dx2y2 : 0.842591 dxy : 1.354772 f0 : 0.006344 f : 0.026585 f+1 : 0.004414 f-1 : 0.003540 f+2 : 0.002607 f-2 : 0.000308 f+3 : 0.003902 f-3 : 0.005470 g0 : 0.000059 g : 0.000297 g+1 : 0.000043 g-1 : 0.000026 g+2 : 0.000033 g-2 : 0.000009 g+3 : 0.000029 g-3 : 0.000007 g+4 : 0.000049 g-4 : 0.000042 1 O s : 3.788646 s : 3.788646 pz : 1.535862 p : 4.765095 px : 1.423261 py : 1.805972 dz2 : 0.004872 d : 0.018055 dxz : 0.003669 dyz : 0.001986 dx2y2 : 0.006161 dxy : 0.001368 f0 : 0.000217 f : 0.001091 f+1 : 0.000125 f-1 : 0.000122 f+2 : 0.000196 f-2 : 0.000024 f+3 : 0.000341 f-3 : 0.000066 2 H s : 0.616732 s : 0.616732 pz : 0.013125 p : 0.048094 px : 0.019542 py : 0.015428 3 O s : 3.859800 s : 3.859800 pz : 1.617092 p : 4.652805 px : 1.426421 py : 1.609292 dz2 : 0.002079 d : 0.016993 dxz : 0.004745 dyz : 0.000357 dx2y2 : 0.004877 dxy : 0.004934 f0 : 0.000131 f : 0.001279 f+1 : 0.000214 f-1 : 0.000020 f+2 : 0.000229 f-2 : 0.000039 f+3 : 0.000313 f-3 : 0.000333 4 N s : 3.559825 s : 3.559825 pz : 1.256383 p : 4.133046 px : 1.332890 py : 1.543773 dz2 : 0.021325 d : 0.093583 dxz : 0.022326 dyz : 0.017346 dx2y2 : 0.015575 dxy : 0.017011 f0 : 0.000637 f : 0.003137 f+1 : 0.000496 f-1 : 0.000322 f+2 : 0.000546 f-2 : 0.000280 f+3 : 0.000559 f-3 : 0.000298 5 N s : 3.593105 s : 3.593105 pz : 1.283002 p : 4.155451 px : 1.605188 py : 1.267261 dz2 : 0.019389 d : 0.087358 dxz : 0.017685 dyz : 0.020504 dx2y2 : 0.014285 dxy : 0.015495 f0 : 0.000564 f : 0.003142 f+1 : 0.000360 f-1 : 0.000505 f+2 : 0.000568 f-2 : 0.000313 f+3 : 0.000406 f-3 : 0.000426 6 N s : 3.553166 s : 3.553166 pz : 1.326507 p : 4.142066 px : 1.263960 py : 1.551599 dz2 : 0.020118 d : 0.093814 dxz : 0.023010 dyz : 0.016871 dx2y2 : 0.015999 dxy : 0.017815 f0 : 0.000679 f : 0.003145 f+1 : 0.000346 f-1 : 0.000246 f+2 : 0.000698 f-2 : 0.000315 f+3 : 0.000542 f-3 : 0.000319 7 N s : 3.576178 s : 3.576178 pz : 1.568217 p : 4.171741 px : 1.318442 py : 1.285083 dz2 : 0.013154 d : 0.090030 dxz : 0.016618 dyz : 0.015848 dx2y2 : 0.023184 dxy : 0.021227 f0 : 0.000471 f : 0.003112 f+1 : 0.000404 f-1 : 0.000429 f+2 : 0.000469 f-2 : 0.000228 f+3 : 0.000569 f-3 : 0.000541 8 C s : 2.960149 s : 2.960149 pz : 1.088726 p : 2.962825 px : 0.908185 py : 0.965914 dz2 : 0.008245 d : 0.043240 dxz : 0.010365 dyz : 0.003120 dx2y2 : 0.013371 dxy : 0.008138 9 H s : 0.837789 s : 0.837789 10 H s : 0.857819 s : 0.857819 11 H s : 0.881182 s : 0.881182 12 C s : 2.900137 s : 2.900137 pz : 0.831337 p : 2.951408 px : 1.064048 py : 1.056024 dz2 : 0.015643 d : 0.049362 dxz : 0.007225 dyz : 0.010886 dx2y2 : 0.011747 dxy : 0.003861 13 C s : 2.937306 s : 2.937306 pz : 0.968419 p : 2.888416 px : 0.958898 py : 0.961099 dz2 : 0.010308 d : 0.050143 dxz : 0.014567 dyz : 0.004965 dx2y2 : 0.013537 dxy : 0.006765 14 C s : 3.024975 s : 3.024975 pz : 1.075279 p : 3.189869 px : 1.066972 py : 1.047618 dz2 : 0.005710 d : 0.037812 dxz : 0.008317 dyz : 0.006974 dx2y2 : 0.008183 dxy : 0.008628 15 H s : 0.884737 s : 0.884737 16 H s : 0.870798 s : 0.870798 17 C s : 2.940063 s : 2.940063 pz : 0.973051 p : 2.873022 px : 0.939145 py : 0.960826 dz2 : 0.010275 d : 0.051016 dxz : 0.007802 dyz : 0.012237 dx2y2 : 0.013564 dxy : 0.007138 18 H s : 0.870780 s : 0.870780 19 H s : 0.895041 s : 0.895041 20 H s : 0.846725 s : 0.846725 21 H s : 0.863296 s : 0.863296 22 C s : 2.897246 s : 2.897246 pz : 1.010781 p : 2.900644 px : 1.057145 py : 0.832718 dz2 : 0.011176 d : 0.050417 dxz : 0.004360 dyz : 0.011746 dx2y2 : 0.016456 dxy : 0.006677 23 H s : 0.884006 s : 0.884006 24 H s : 0.867978 s : 0.867978 25 H s : 0.876139 s : 0.876139 26 H s : 0.866883 s : 0.866883 27 C s : 2.904637 s : 2.904637 pz : 1.076725 p : 2.916933 px : 1.001367 py : 0.838841 dz2 : 0.013751 d : 0.050660 dxz : 0.003733 dyz : 0.007597 dx2y2 : 0.013742 dxy : 0.011837 28 C s : 2.903479 s : 2.903479 pz : 1.064531 p : 2.949523 px : 0.831104 py : 1.053887 dz2 : 0.012575 d : 0.049312 dxz : 0.007298 dyz : 0.004730 dx2y2 : 0.014478 dxy : 0.010231 29 H s : 0.884408 s : 0.884408 30 H s : 0.865506 s : 0.865506 31 H s : 0.868777 s : 0.868777 32 H s : 0.877654 s : 0.877654 33 C s : 2.949008 s : 2.949008 pz : 0.917930 p : 2.886349 px : 1.014403 py : 0.954015 dz2 : 0.013876 d : 0.050388 dxz : 0.011998 dyz : 0.007596 dx2y2 : 0.012380 dxy : 0.004538 34 C s : 2.953497 s : 2.953497 pz : 0.915808 p : 2.865049 px : 0.982161 py : 0.967080 dz2 : 0.014179 d : 0.050790 dxz : 0.006560 dyz : 0.008353 dx2y2 : 0.010431 dxy : 0.011267 35 C s : 3.010873 s : 3.010873 pz : 1.065176 p : 3.187872 px : 1.075442 py : 1.047254 dz2 : 0.006922 d : 0.037866 dxz : 0.007786 dyz : 0.008256 dx2y2 : 0.007434 dxy : 0.007469 36 H s : 0.870510 s : 0.870510 37 H s : 0.887147 s : 0.887147 38 H s : 0.859761 s : 0.859761 39 H s : 0.850073 s : 0.850073 40 H s : 0.885249 s : 0.885249 41 H s : 0.866117 s : 0.866117 42 C s : 2.947783 s : 2.947783 pz : 0.936778 p : 2.969656 px : 1.050420 py : 0.982459 dz2 : 0.011264 d : 0.043083 dxz : 0.010367 dyz : 0.006662 dx2y2 : 0.010105 dxy : 0.004685 43 H s : 0.839419 s : 0.839419 44 H s : 0.849191 s : 0.849191 45 H s : 0.879392 s : 0.879392 46 C s : 2.893589 s : 2.893589 pz : 1.081522 p : 2.967653 px : 0.818395 py : 1.067736 dz2 : 0.007566 d : 0.048382 dxz : 0.012279 dyz : 0.007686 dx2y2 : 0.014289 dxy : 0.006563 47 C s : 2.906909 s : 2.906909 pz : 0.832730 p : 2.964592 px : 1.060222 py : 1.071639 dz2 : 0.015295 d : 0.048913 dxz : 0.012431 dyz : 0.006111 dx2y2 : 0.006623 dxy : 0.008453 48 H s : 0.866182 s : 0.866182 49 H s : 0.870065 s : 0.870065 50 H s : 0.866791 s : 0.866791 51 H s : 0.877012 s : 0.877012 SPIN 0 Mns : 0.050588 s : 0.050588 pz : 0.001417 p : 0.015594 px : 0.004451 py : 0.009725 dz2 : 0.148270 d : 2.582732 dxz : 0.707084 dyz : 0.867040 dx2y2 : 0.169696 dxy : 0.690642 f0 : 0.000410 f : 0.001664 f+1 : 0.000069 f-1 : 0.000219 f+2 : 0.000224 f-2 : 0.000015 f+3 : 0.000029 f-3 : 0.000698 g0 : -0.000012 g : -0.000046 g+1 : 0.000001 g-1 : -0.000000 g+2 : -0.000022 g-2 : -0.000001 g+3 : -0.000003 g-3 : -0.000000 g+4 : -0.000015 g-4 : 0.000007 1 O s : 0.001353 s : 0.001353 pz : -0.065593 p : 0.037189 px : -0.000819 py : 0.103601 dz2 : 0.000199 d : 0.001630 dxz : 0.000847 dyz : 0.000430 dx2y2 : 0.000058 dxy : 0.000097 f0 : 0.000010 f : 0.000075 f+1 : 0.000066 f-1 : 0.000025 f+2 : -0.000006 f-2 : 0.000005 f+3 : -0.000022 f-3 : -0.000004 2 H s : 0.016107 s : 0.016107 pz : -0.000456 p : 0.000215 px : -0.000186 py : 0.000857 3 O s : 0.012215 s : 0.012215 pz : 0.212856 p : 0.430706 px : -0.068777 py : 0.286627 dz2 : -0.000000 d : -0.000583 dxz : -0.000263 dyz : 0.000089 dx2y2 : 0.000242 dxy : -0.000651 f0 : -0.000002 f : -0.000066 f+1 : -0.000009 f-1 : 0.000001 f+2 : -0.000012 f-2 : 0.000011 f+3 : -0.000027 f-3 : -0.000028 4 N s : -0.008956 s : -0.008956 pz : -0.002800 p : -0.045323 px : -0.002096 py : -0.040428 dz2 : 0.000139 d : 0.001391 dxz : 0.000023 dyz : 0.000517 dx2y2 : 0.000238 dxy : 0.000475 f0 : 0.000018 f : 0.000073 f+1 : 0.000007 f-1 : 0.000002 f+2 : 0.000021 f-2 : 0.000001 f+3 : 0.000017 f-3 : 0.000008 5 N s : -0.006945 s : -0.006945 pz : 0.000119 p : -0.022749 px : -0.022171 py : -0.000697 dz2 : 0.000008 d : 0.001374 dxz : 0.000676 dyz : 0.000044 dx2y2 : 0.000123 dxy : 0.000524 f0 : 0.000010 f : 0.000060 f+1 : 0.000003 f-1 : 0.000002 f+2 : 0.000012 f-2 : 0.000004 f+3 : 0.000007 f-3 : 0.000022 6 N s : -0.008671 s : -0.008671 pz : -0.001263 p : -0.045244 px : -0.003840 py : -0.040141 dz2 : 0.000036 d : 0.001357 dxz : 0.000060 dyz : 0.000916 dx2y2 : 0.000269 dxy : 0.000075 f0 : 0.000011 f : 0.000081 f+1 : 0.000003 f-1 : 0.000008 f+2 : 0.000026 f-2 : 0.000001 f+3 : 0.000026 f-3 : 0.000005 7 N s : -0.005795 s : -0.005795 pz : -0.022051 p : -0.025717 px : -0.003882 py : 0.000216 dz2 : 0.000392 d : 0.001442 dxz : 0.000101 dyz : 0.000860 dx2y2 : 0.000044 dxy : 0.000044 f0 : 0.000016 f : 0.000076 f+1 : 0.000018 f-1 : 0.000036 f+2 : -0.000002 f-2 : 0.000005 f+3 : 0.000002 f-3 : 0.000002 8 C s : 0.000825 s : 0.000825 pz : 0.000649 p : 0.007554 px : 0.005621 py : 0.001284 dz2 : -0.000041 d : -0.000261 dxz : 0.000002 dyz : -0.000019 dx2y2 : -0.000187 dxy : -0.000017 9 H s : 0.000309 s : 0.000309 10 H s : 0.000242 s : 0.000242 11 H s : -0.004175 s : -0.004175 12 C s : 0.001185 s : 0.001185 pz : 0.000658 p : 0.002476 px : 0.000597 py : 0.001222 dz2 : -0.000086 d : -0.000239 dxz : -0.000001 dyz : -0.000135 dx2y2 : -0.000026 dxy : 0.000009 13 C s : 0.000851 s : 0.000851 pz : 0.002518 p : 0.003322 px : 0.000273 py : 0.000531 dz2 : -0.000080 d : -0.000267 dxz : -0.000015 dyz : -0.000040 dx2y2 : -0.000118 dxy : -0.000015 14 C s : -0.000202 s : -0.000202 pz : -0.000029 p : -0.000508 px : -0.000144 py : -0.000334 dz2 : -0.000002 d : 0.000010 dxz : 0.000013 dyz : 0.000004 dx2y2 : -0.000007 dxy : 0.000001 15 H s : -0.004298 s : -0.004298 16 H s : -0.000179 s : -0.000179 17 C s : 0.000130 s : 0.000130 pz : 0.000986 p : 0.001692 px : 0.000369 py : 0.000337 dz2 : -0.000004 d : -0.000056 dxz : -0.000027 dyz : 0.000001 dx2y2 : -0.000028 dxy : 0.000001 18 H s : -0.000368 s : -0.000368 19 H s : -0.000445 s : -0.000445 20 H s : 0.000112 s : 0.000112 21 H s : 0.000119 s : 0.000119 22 C s : -0.000636 s : -0.000636 pz : -0.000305 p : 0.002176 px : 0.000357 py : 0.002123 dz2 : -0.000006 d : -0.000064 dxz : -0.000014 dyz : -0.000037 dx2y2 : -0.000002 dxy : -0.000005 23 H s : -0.000671 s : -0.000671 24 H s : 0.000583 s : 0.000583 25 H s : -0.002503 s : -0.002503 26 H s : 0.000094 s : 0.000094 27 C s : 0.000076 s : 0.000076 pz : -0.000171 p : 0.001266 px : 0.000189 py : 0.001249 dz2 : -0.000004 d : -0.000052 dxz : -0.000002 dyz : -0.000004 dx2y2 : 0.000023 dxy : -0.000065 28 C s : 0.000941 s : 0.000941 pz : 0.000099 p : 0.000804 px : -0.000016 py : 0.000721 dz2 : -0.000006 d : -0.000265 dxz : 0.000000 dyz : -0.000006 dx2y2 : -0.000129 dxy : -0.000124 29 H s : -0.000426 s : -0.000426 30 H s : 0.000173 s : 0.000173 31 H s : 0.000110 s : 0.000110 32 H s : -0.002899 s : -0.002899 33 C s : 0.000110 s : 0.000110 pz : 0.001217 p : 0.004790 px : 0.003647 py : -0.000074 dz2 : -0.000048 d : -0.000275 dxz : -0.000014 dyz : -0.000025 dx2y2 : -0.000158 dxy : -0.000030 34 C s : 0.000054 s : 0.000054 pz : 0.001066 p : 0.004473 px : 0.002903 py : 0.000503 dz2 : -0.000120 d : -0.000107 dxz : -0.000001 dyz : 0.000005 dx2y2 : 0.000003 dxy : 0.000006 35 C s : 0.000335 s : 0.000335 pz : -0.000105 p : -0.000377 px : 0.000022 py : -0.000294 dz2 : -0.000005 d : 0.000021 dxz : 0.000016 dyz : 0.000004 dx2y2 : -0.000007 dxy : 0.000013 36 H s : 0.000510 s : 0.000510 37 H s : -0.002108 s : -0.002108 38 H s : 0.000183 s : 0.000183 39 H s : 0.000243 s : 0.000243 40 H s : -0.004482 s : -0.004482 41 H s : 0.000621 s : 0.000621 42 C s : 0.000897 s : 0.000897 pz : 0.004436 p : 0.006678 px : 0.000992 py : 0.001250 dz2 : -0.000042 d : -0.000201 dxz : -0.000005 dyz : -0.000034 dx2y2 : -0.000091 dxy : -0.000029 43 H s : 0.000003 s : 0.000003 44 H s : 0.000799 s : 0.000799 45 H s : -0.002898 s : -0.002898 46 C s : 0.000220 s : 0.000220 pz : 0.000322 p : -0.000160 px : -0.000569 py : 0.000086 dz2 : -0.000017 d : -0.000126 dxz : -0.000093 dyz : 0.000003 dx2y2 : -0.000000 dxy : -0.000019 47 C s : -0.000120 s : -0.000120 pz : 0.001106 p : 0.001182 px : 0.000070 py : 0.000007 dz2 : -0.000033 d : -0.000108 dxz : -0.000056 dyz : -0.000009 dx2y2 : -0.000013 dxy : 0.000003 48 H s : 0.000128 s : 0.000128 49 H s : -0.001599 s : -0.001599 50 H s : 0.000046 s : 0.000046 51 H s : -0.001093 s : -0.001093 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Mn: -0.761200 2.579593 1 O : -0.241597 0.058699 2 H : 0.161200 0.009675 3 O : -0.298847 0.431453 4 N : -0.644588 -0.030312 5 N : -0.680182 -0.011150 6 N : -0.642978 -0.029726 7 N : -0.656580 -0.008881 8 C : -0.018783 0.004917 9 H : 0.159769 -0.000105 10 H : 0.161409 -0.000401 11 H : 0.133397 -0.002902 12 C : 0.069322 0.001111 13 C : 0.058531 0.001464 14 C : -0.206204 -0.000358 15 H : 0.143223 -0.003242 16 H : 0.163401 -0.000375 17 C : 0.057776 0.001577 18 H : 0.159314 -0.000249 19 H : 0.137619 -0.000301 20 H : 0.136956 0.000085 21 H : 0.159190 0.000113 22 C : 0.079691 0.001648 23 H : 0.148331 -0.000483 24 H : 0.166184 0.000065 25 H : 0.154669 -0.001939 26 H : 0.151239 0.000082 27 C : 0.075935 0.000657 28 C : 0.068532 -0.000099 29 H : 0.145385 -0.000235 30 H : 0.163392 0.000037 31 H : 0.150275 0.000051 32 H : 0.154724 -0.002187 33 C : 0.060763 0.003233 34 C : 0.059672 0.003288 35 C : -0.204962 -0.000661 36 H : 0.163416 -0.000045 37 H : 0.141943 -0.001405 38 H : 0.160779 0.000196 39 H : 0.136924 0.000213 40 H : 0.142713 -0.003306 41 H : 0.165357 -0.000128 42 C : -0.019907 0.004271 43 H : 0.158893 -0.000189 44 H : 0.164001 0.000056 45 H : 0.135080 -0.001994 46 C : 0.060635 -0.000655 47 C : 0.061318 0.000595 48 H : 0.150826 0.000050 49 H : 0.154088 -0.001091 50 H : 0.149619 0.000016 51 H : 0.150339 -0.000726 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Mns : 6.259820 s : 6.259820 pz : 4.338148 p : 13.012289 px : 4.342953 py : 4.331189 dz2 : 1.108079 d : 6.414837 dxz : 1.424757 dyz : 1.273055 dx2y2 : 1.169640 dxy : 1.439305 f0 : 0.018584 f : 0.073406 f+1 : 0.012648 f-1 : 0.008319 f+2 : 0.006200 f-2 : 0.000590 f+3 : 0.013527 f-3 : 0.013539 g0 : 0.000168 g : 0.000847 g+1 : 0.000122 g-1 : 0.000057 g+2 : 0.000105 g-2 : 0.000018 g+3 : 0.000079 g-3 : 0.000016 g+4 : 0.000173 g-4 : 0.000109 1 O s : 3.478370 s : 3.478370 pz : 1.529599 p : 4.726343 px : 1.463131 py : 1.733614 dz2 : 0.010366 d : 0.034594 dxz : 0.008536 dyz : 0.004727 dx2y2 : 0.010040 dxy : 0.000924 f0 : 0.000558 f : 0.002290 f+1 : 0.000437 f-1 : 0.000293 f+2 : 0.000343 f-2 : 0.000035 f+3 : 0.000614 f-3 : 0.000011 2 H s : 0.668224 s : 0.668224 pz : 0.040166 p : 0.170577 px : 0.085879 py : 0.044532 3 O s : 3.616367 s : 3.616367 pz : 1.594013 p : 4.635698 px : 1.469802 py : 1.571882 dz2 : 0.006026 d : 0.043460 dxz : 0.010613 dyz : 0.000961 dx2y2 : 0.015200 dxy : 0.010660 f0 : 0.000312 f : 0.003323 f+1 : 0.000621 f-1 : 0.000051 f+2 : 0.000535 f-2 : 0.000110 f+3 : 0.000931 f-3 : 0.000762 4 N s : 3.202052 s : 3.202052 pz : 1.302542 p : 4.111537 px : 1.318263 py : 1.490731 dz2 : 0.076584 d : 0.309553 dxz : 0.081459 dyz : 0.049817 dx2y2 : 0.050093 dxy : 0.051600 f0 : 0.003840 f : 0.021447 f+1 : 0.003513 f-1 : 0.002800 f+2 : 0.002992 f-2 : 0.003474 f+3 : 0.002782 f-3 : 0.002047 5 N s : 3.203889 s : 3.203889 pz : 1.298587 p : 4.152027 px : 1.543528 py : 1.309913 dz2 : 0.072587 d : 0.302711 dxz : 0.055641 dyz : 0.076698 dx2y2 : 0.053742 dxy : 0.044044 f0 : 0.003566 f : 0.021555 f+1 : 0.002865 f-1 : 0.003690 f+2 : 0.003486 f-2 : 0.003287 f+3 : 0.002336 f-3 : 0.002326 6 N s : 3.201005 s : 3.201005 pz : 1.317007 p : 4.109891 px : 1.303632 py : 1.489252 dz2 : 0.068512 d : 0.310581 dxz : 0.081364 dyz : 0.050000 dx2y2 : 0.058605 dxy : 0.052101 f0 : 0.003841 f : 0.021501 f+1 : 0.002973 f-1 : 0.002485 f+2 : 0.003618 f-2 : 0.003620 f+3 : 0.002787 f-3 : 0.002177 7 N s : 3.202271 s : 3.202271 pz : 1.510807 p : 4.128068 px : 1.307736 py : 1.309525 dz2 : 0.047641 d : 0.304861 dxz : 0.051017 dyz : 0.047556 dx2y2 : 0.085187 dxy : 0.073460 f0 : 0.001925 f : 0.021381 f+1 : 0.002453 f-1 : 0.002383 f+2 : 0.003854 f-2 : 0.002911 f+3 : 0.003978 f-3 : 0.003878 8 C s : 2.871638 s : 2.871638 pz : 1.105380 p : 3.053871 px : 0.907411 py : 1.041081 dz2 : 0.017266 d : 0.093274 dxz : 0.024288 dyz : 0.006266 dx2y2 : 0.029655 dxy : 0.015799 9 H s : 0.840231 s : 0.840231 10 H s : 0.838591 s : 0.838591 11 H s : 0.866603 s : 0.866603 12 C s : 2.826069 s : 2.826069 pz : 0.870035 p : 2.993837 px : 1.075693 py : 1.048110 dz2 : 0.033074 d : 0.110772 dxz : 0.016084 dyz : 0.026888 dx2y2 : 0.026923 dxy : 0.007802 13 C s : 2.835218 s : 2.835218 pz : 0.976877 p : 2.995031 px : 0.976732 py : 1.041422 dz2 : 0.025044 d : 0.111219 dxz : 0.029346 dyz : 0.009567 dx2y2 : 0.032198 dxy : 0.015065 14 C s : 2.894285 s : 2.894285 pz : 1.114333 p : 3.222692 px : 1.056425 py : 1.051935 dz2 : 0.014147 d : 0.089227 dxz : 0.018242 dyz : 0.015048 dx2y2 : 0.022198 dxy : 0.019591 15 H s : 0.856777 s : 0.856777 16 H s : 0.836599 s : 0.836599 17 C s : 2.833771 s : 2.833771 pz : 0.974964 p : 2.995473 px : 1.033626 py : 0.986883 dz2 : 0.024882 d : 0.112980 dxz : 0.015589 dyz : 0.024506 dx2y2 : 0.033470 dxy : 0.014534 18 H s : 0.840686 s : 0.840686 19 H s : 0.862381 s : 0.862381 20 H s : 0.863044 s : 0.863044 21 H s : 0.840810 s : 0.840810 22 C s : 2.826554 s : 2.826554 pz : 1.045163 p : 2.981634 px : 1.083103 py : 0.853368 dz2 : 0.024116 d : 0.112122 dxz : 0.009132 dyz : 0.028900 dx2y2 : 0.035010 dxy : 0.014964 23 H s : 0.851669 s : 0.851669 24 H s : 0.833816 s : 0.833816 25 H s : 0.845331 s : 0.845331 26 H s : 0.848761 s : 0.848761 27 C s : 2.826332 s : 2.826332 pz : 1.071127 p : 2.984699 px : 1.053799 py : 0.859773 dz2 : 0.030903 d : 0.113033 dxz : 0.007657 dyz : 0.017430 dx2y2 : 0.028114 dxy : 0.028930 28 C s : 2.826900 s : 2.826900 pz : 1.089548 p : 2.993976 px : 0.860546 py : 1.043882 dz2 : 0.027076 d : 0.110593 dxz : 0.018042 dyz : 0.010743 dx2y2 : 0.030363 dxy : 0.024369 29 H s : 0.854615 s : 0.854615 30 H s : 0.836608 s : 0.836608 31 H s : 0.849725 s : 0.849725 32 H s : 0.845276 s : 0.845276 33 C s : 2.834237 s : 2.834237 pz : 0.934292 p : 2.993312 px : 1.017800 py : 1.041220 dz2 : 0.033664 d : 0.111688 dxz : 0.024214 dyz : 0.016412 dx2y2 : 0.028556 dxy : 0.008842 34 C s : 2.834254 s : 2.834254 pz : 0.998362 p : 2.993639 px : 1.004412 py : 0.990865 dz2 : 0.033536 d : 0.112434 dxz : 0.012365 dyz : 0.017229 dx2y2 : 0.026700 dxy : 0.022605 35 C s : 2.892903 s : 2.892903 pz : 1.057513 p : 3.222681 px : 1.113423 py : 1.051745 dz2 : 0.018176 d : 0.089378 dxz : 0.017337 dyz : 0.018726 dx2y2 : 0.019000 dxy : 0.016139 36 H s : 0.836584 s : 0.836584 37 H s : 0.858057 s : 0.858057 38 H s : 0.839221 s : 0.839221 39 H s : 0.863076 s : 0.863076 40 H s : 0.857287 s : 0.857287 41 H s : 0.834643 s : 0.834643 42 C s : 2.872048 s : 2.872048 pz : 0.932397 p : 3.054964 px : 1.071805 py : 1.050762 dz2 : 0.024950 d : 0.092895 dxz : 0.022140 dyz : 0.012927 dx2y2 : 0.023138 dxy : 0.009741 43 H s : 0.841107 s : 0.841107 44 H s : 0.835999 s : 0.835999 45 H s : 0.864920 s : 0.864920 46 C s : 2.830754 s : 2.830754 pz : 1.045693 p : 2.999726 px : 0.862334 py : 1.091699 dz2 : 0.015596 d : 0.108885 dxz : 0.031294 dyz : 0.017290 dx2y2 : 0.030951 dxy : 0.013754 47 C s : 2.829241 s : 2.829241 pz : 0.882353 p : 2.999070 px : 1.022646 py : 1.094071 dz2 : 0.033423 d : 0.110370 dxz : 0.030498 dyz : 0.012280 dx2y2 : 0.014260 dxy : 0.019909 48 H s : 0.849174 s : 0.849174 49 H s : 0.845912 s : 0.845912 50 H s : 0.850381 s : 0.850381 51 H s : 0.849661 s : 0.849661 SPIN 0 Mns : 0.008563 s : 0.008563 pz : 0.005393 p : 0.015660 px : 0.002541 py : 0.007726 dz2 : 0.133507 d : 2.550550 dxz : 0.707853 dyz : 0.860471 dx2y2 : 0.155798 dxy : 0.692921 f0 : 0.001112 f : 0.004828 f+1 : -0.000064 f-1 : 0.000547 f+2 : 0.000880 f-2 : 0.000089 f+3 : -0.000197 f-3 : 0.002461 g0 : -0.000016 g : -0.000007 g+1 : 0.000003 g-1 : 0.000003 g+2 : -0.000021 g-2 : 0.000004 g+3 : 0.000010 g-3 : 0.000003 g+4 : -0.000021 g-4 : 0.000027 1 O s : 0.004622 s : 0.004622 pz : -0.052723 p : 0.045824 px : -0.000412 py : 0.098959 dz2 : 0.000573 d : 0.007746 dxz : 0.003481 dyz : 0.003102 dx2y2 : 0.000461 dxy : 0.000130 f0 : 0.000047 f : 0.000507 f+1 : 0.000244 f-1 : 0.000192 f+2 : 0.000008 f-2 : 0.000015 f+3 : -0.000000 f-3 : 0.000000 2 H s : 0.007678 s : 0.007678 pz : -0.001465 p : 0.001997 px : 0.000443 py : 0.003019 3 O s : 0.006837 s : 0.006837 pz : 0.198638 p : 0.413402 px : -0.055954 py : 0.270718 dz2 : 0.000535 d : 0.010309 dxz : 0.004321 dyz : 0.000454 dx2y2 : 0.000632 dxy : 0.004366 f0 : 0.000114 f : 0.000905 f+1 : 0.000103 f-1 : 0.000024 f+2 : 0.000210 f-2 : 0.000076 f+3 : 0.000031 f-3 : 0.000347 4 N s : -0.002634 s : -0.002634 pz : -0.001164 p : -0.033952 px : -0.001691 py : -0.031097 dz2 : 0.000816 d : 0.005980 dxz : 0.000281 dyz : 0.001737 dx2y2 : 0.001346 dxy : 0.001800 f0 : 0.000058 f : 0.000294 f+1 : -0.000009 f-1 : 0.000017 f+2 : 0.000092 f-2 : 0.000019 f+3 : 0.000075 f-3 : 0.000042 5 N s : -0.002222 s : -0.002222 pz : -0.000062 p : -0.015180 px : -0.014501 py : -0.000617 dz2 : 0.000290 d : 0.005983 dxz : 0.002404 dyz : 0.000272 dx2y2 : 0.001024 dxy : 0.001993 f0 : 0.000035 f : 0.000269 f+1 : 0.000007 f-1 : 0.000007 f+2 : 0.000059 f-2 : 0.000022 f+3 : 0.000037 f-3 : 0.000102 6 N s : -0.002430 s : -0.002430 pz : -0.000818 p : -0.033364 px : -0.001405 py : -0.031141 dz2 : 0.000331 d : 0.005753 dxz : 0.000383 dyz : 0.002860 dx2y2 : 0.001544 dxy : 0.000635 f0 : 0.000047 f : 0.000316 f+1 : -0.000003 f-1 : 0.000044 f+2 : 0.000100 f-2 : 0.000021 f+3 : 0.000087 f-3 : 0.000020 7 N s : -0.000515 s : -0.000515 pz : -0.013017 p : -0.014662 px : -0.001472 py : -0.000173 dz2 : 0.002180 d : 0.005960 dxz : 0.000423 dyz : 0.002817 dx2y2 : 0.000371 dxy : 0.000170 f0 : 0.000084 f : 0.000336 f+1 : 0.000060 f-1 : 0.000161 f+2 : -0.000002 f-2 : 0.000041 f+3 : -0.000006 f-3 : -0.000002 8 C s : -0.000244 s : -0.000244 pz : 0.000485 p : 0.005763 px : 0.004717 py : 0.000561 dz2 : -0.000112 d : -0.000601 dxz : -0.000017 dyz : -0.000041 dx2y2 : -0.000417 dxy : -0.000014 9 H s : -0.000105 s : -0.000105 10 H s : -0.000401 s : -0.000401 11 H s : -0.002902 s : -0.002902 12 C s : 0.000347 s : 0.000347 pz : 0.000546 p : 0.001375 px : 0.000329 py : 0.000501 dz2 : -0.000169 d : -0.000612 dxz : -0.000013 dyz : -0.000381 dx2y2 : -0.000069 dxy : 0.000020 13 C s : -0.000013 s : -0.000013 pz : 0.002133 p : 0.002123 px : 0.000128 py : -0.000138 dz2 : -0.000170 d : -0.000645 dxz : -0.000055 dyz : -0.000095 dx2y2 : -0.000273 dxy : -0.000053 14 C s : -0.000016 s : -0.000016 pz : -0.000028 p : -0.000379 px : -0.000125 py : -0.000226 dz2 : -0.000004 d : 0.000037 dxz : 0.000037 dyz : 0.000012 dx2y2 : -0.000011 dxy : 0.000003 15 H s : -0.003242 s : -0.003242 16 H s : -0.000375 s : -0.000375 17 C s : 0.000368 s : 0.000368 pz : 0.000825 p : 0.001409 px : 0.000375 py : 0.000209 dz2 : -0.000016 d : -0.000200 dxz : -0.000071 dyz : -0.000018 dx2y2 : -0.000085 dxy : -0.000009 18 H s : -0.000249 s : -0.000249 19 H s : -0.000301 s : -0.000301 20 H s : 0.000085 s : 0.000085 21 H s : 0.000113 s : 0.000113 22 C s : 0.000287 s : 0.000287 pz : 0.000262 p : 0.001540 px : 0.000118 py : 0.001160 dz2 : -0.000042 d : -0.000179 dxz : -0.000030 dyz : -0.000066 dx2y2 : -0.000023 dxy : -0.000018 23 H s : -0.000483 s : -0.000483 24 H s : 0.000065 s : 0.000065 25 H s : -0.001939 s : -0.001939 26 H s : 0.000082 s : 0.000082 27 C s : 0.000045 s : 0.000045 pz : -0.000125 p : 0.000784 px : 0.000127 py : 0.000782 dz2 : -0.000011 d : -0.000172 dxz : 0.000003 dyz : -0.000011 dx2y2 : 0.000009 dxy : -0.000163 28 C s : 0.000158 s : 0.000158 pz : 0.000117 p : 0.000416 px : 0.000143 py : 0.000156 dz2 : -0.000031 d : -0.000673 dxz : -0.000003 dyz : -0.000020 dx2y2 : -0.000245 dxy : -0.000374 29 H s : -0.000235 s : -0.000235 30 H s : 0.000037 s : 0.000037 31 H s : 0.000051 s : 0.000051 32 H s : -0.002187 s : -0.002187 33 C s : 0.000071 s : 0.000071 pz : 0.000628 p : 0.003809 px : 0.003131 py : 0.000051 dz2 : -0.000113 d : -0.000647 dxz : -0.000045 dyz : -0.000080 dx2y2 : -0.000358 dxy : -0.000051 34 C s : 0.000078 s : 0.000078 pz : 0.000767 p : 0.003484 px : 0.002627 py : 0.000090 dz2 : -0.000281 d : -0.000274 dxz : 0.000031 dyz : -0.000006 dx2y2 : 0.000005 dxy : -0.000024 35 C s : -0.000117 s : -0.000117 pz : -0.000182 p : -0.000626 px : -0.000067 py : -0.000377 dz2 : -0.000012 d : 0.000082 dxz : 0.000049 dyz : 0.000012 dx2y2 : -0.000010 dxy : 0.000041 36 H s : -0.000045 s : -0.000045 37 H s : -0.001405 s : -0.001405 38 H s : 0.000196 s : 0.000196 39 H s : 0.000213 s : 0.000213 40 H s : -0.003306 s : -0.003306 41 H s : -0.000128 s : -0.000128 42 C s : -0.000047 s : -0.000047 pz : 0.003595 p : 0.004848 px : 0.000716 py : 0.000537 dz2 : -0.000127 d : -0.000531 dxz : -0.000042 dyz : -0.000083 dx2y2 : -0.000212 dxy : -0.000067 43 H s : -0.000189 s : -0.000189 44 H s : 0.000056 s : 0.000056 45 H s : -0.001994 s : -0.001994 46 C s : -0.000089 s : -0.000089 pz : -0.000058 p : -0.000256 px : -0.000300 py : 0.000102 dz2 : -0.000026 d : -0.000310 dxz : -0.000250 dyz : -0.000000 dx2y2 : -0.000004 dxy : -0.000029 47 C s : -0.000085 s : -0.000085 pz : 0.000746 p : 0.000978 px : 0.000111 py : 0.000121 dz2 : -0.000085 d : -0.000298 dxz : -0.000160 dyz : -0.000017 dx2y2 : -0.000037 dxy : 0.000000 48 H s : 0.000050 s : 0.000050 49 H s : -0.001091 s : -0.001091 50 H s : 0.000016 s : 0.000016 51 H s : -0.000726 s : -0.000726 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Mn 24.6382 25.0000 0.3618 7.2495 5.2827 1.9668 1 O 8.5729 8.0000 -0.5729 2.0451 2.0292 0.0159 2 H 0.6648 1.0000 0.3352 0.8976 0.8974 0.0002 3 O 8.5309 8.0000 -0.5309 2.1724 2.0276 0.1449 4 N 7.7896 7.0000 -0.7896 3.6370 3.6349 0.0021 5 N 7.8391 7.0000 -0.8391 3.4253 3.4246 0.0007 6 N 7.7922 7.0000 -0.7922 3.6494 3.6474 0.0020 7 N 7.8411 7.0000 -0.8411 3.4509 3.4501 0.0007 8 C 5.9662 6.0000 0.0338 3.8806 3.8806 0.0000 9 H 0.8378 1.0000 0.1622 0.9574 0.9574 0.0000 10 H 0.8578 1.0000 0.1422 0.9648 0.9648 0.0000 11 H 0.8812 1.0000 0.1188 0.9530 0.9530 0.0000 12 C 5.9009 6.0000 0.0991 4.0360 4.0360 0.0000 13 C 5.8759 6.0000 0.1241 3.9617 3.9617 0.0000 14 C 6.2527 6.0000 -0.2527 4.1859 4.1859 0.0000 15 H 0.8847 1.0000 0.1153 0.9499 0.9499 0.0000 16 H 0.8708 1.0000 0.1292 0.9636 0.9636 0.0000 17 C 5.8641 6.0000 0.1359 3.9769 3.9769 0.0000 18 H 0.8708 1.0000 0.1292 0.9605 0.9605 0.0000 19 H 0.8950 1.0000 0.1050 0.9481 0.9481 0.0000 20 H 0.8467 1.0000 0.1533 0.9450 0.9450 0.0000 21 H 0.8633 1.0000 0.1367 0.9450 0.9450 0.0000 22 C 5.8483 6.0000 0.1517 4.0502 4.0502 0.0000 23 H 0.8840 1.0000 0.1160 0.9584 0.9584 0.0000 24 H 0.8680 1.0000 0.1320 0.9770 0.9770 0.0000 25 H 0.8761 1.0000 0.1239 0.9610 0.9610 0.0000 26 H 0.8669 1.0000 0.1331 0.9719 0.9719 0.0000 27 C 5.8722 6.0000 0.1278 4.0635 4.0635 0.0000 28 C 5.9023 6.0000 0.0977 4.0341 4.0341 0.0000 29 H 0.8844 1.0000 0.1156 0.9576 0.9576 0.0000 30 H 0.8655 1.0000 0.1345 0.9719 0.9719 0.0000 31 H 0.8688 1.0000 0.1312 0.9721 0.9721 0.0000 32 H 0.8777 1.0000 0.1223 0.9615 0.9615 0.0000 33 C 5.8857 6.0000 0.1143 3.9748 3.9748 0.0000 34 C 5.8693 6.0000 0.1307 3.9733 3.9733 0.0000 35 C 6.2366 6.0000 -0.2366 4.1786 4.1786 0.0000 36 H 0.8705 1.0000 0.1295 0.9678 0.9678 0.0000 37 H 0.8871 1.0000 0.1129 0.9468 0.9468 0.0000 38 H 0.8598 1.0000 0.1402 0.9441 0.9441 0.0000 39 H 0.8501 1.0000 0.1499 0.9458 0.9458 0.0000 40 H 0.8852 1.0000 0.1148 0.9500 0.9500 0.0000 41 H 0.8661 1.0000 0.1339 0.9607 0.9607 0.0000 42 C 5.9605 6.0000 0.0395 3.8897 3.8897 0.0000 43 H 0.8394 1.0000 0.1606 0.9567 0.9567 0.0000 44 H 0.8492 1.0000 0.1508 0.9618 0.9618 0.0000 45 H 0.8794 1.0000 0.1206 0.9541 0.9541 0.0000 46 C 5.9096 6.0000 0.0904 4.0249 4.0249 0.0000 47 C 5.9204 6.0000 0.0796 4.0349 4.0349 0.0000 48 H 0.8662 1.0000 0.1338 0.9690 0.9690 0.0000 49 H 0.8701 1.0000 0.1299 0.9566 0.9566 0.0000 50 H 0.8668 1.0000 0.1332 0.9699 0.9699 0.0000 51 H 0.8770 1.0000 0.1230 0.9593 0.9593 0.0000 Mayer bond orders larger than 0.1 B( 0-Mn, 1-O ) : 1.1076 B( 0-Mn, 3-O ) : 1.9762 B( 0-Mn, 4-N ) : 0.4070 B( 0-Mn, 5-N ) : 0.2886 B( 0-Mn, 6-N ) : 0.4150 B( 0-Mn, 7-N ) : 0.3403 B( 1-O , 2-H ) : 0.8719 B( 4-N , 8-C ) : 1.0538 B( 4-N , 12-C ) : 0.9880 B( 4-N , 13-C ) : 0.9966 B( 5-N , 17-C ) : 1.0118 B( 5-N , 27-C ) : 1.0179 B( 5-N , 47-C ) : 0.9540 B( 6-N , 28-C ) : 0.9817 B( 6-N , 33-C ) : 0.9943 B( 6-N , 42-C ) : 1.0742 B( 7-N , 22-C ) : 1.0136 B( 7-N , 34-C ) : 0.9991 B( 7-N , 46-C ) : 0.9445 B( 8-C , 9-H ) : 0.8919 B( 8-C , 10-H ) : 0.9035 B( 8-C , 11-H ) : 0.8994 B( 12-C , 22-C ) : 1.2089 B( 12-C , 25-H ) : 0.8701 B( 12-C , 26-H ) : 0.8531 B( 13-C , 14-C ) : 1.1393 B( 13-C , 15-H ) : 0.8827 B( 13-C , 16-H ) : 0.8682 B( 14-C , 17-C ) : 1.1473 B( 14-C , 20-H ) : 0.8928 B( 14-C , 21-H ) : 0.8773 B( 17-C , 18-H ) : 0.8635 B( 17-C , 19-H ) : 0.8920 B( 22-C , 23-H ) : 0.8628 B( 22-C , 24-H ) : 0.8413 B( 27-C , 28-C ) : 1.2105 B( 27-C , 29-H ) : 0.8654 B( 27-C , 30-H ) : 0.8451 B( 28-C , 31-H ) : 0.8583 B( 28-C , 32-H ) : 0.8668 B( 33-C , 35-C ) : 1.1458 B( 33-C , 40-H ) : 0.8812 B( 33-C , 41-H ) : 0.8653 B( 34-C , 35-C ) : 1.1431 B( 34-C , 36-H ) : 0.8587 B( 34-C , 37-H ) : 0.8914 B( 35-C , 38-H ) : 0.8762 B( 35-C , 39-H ) : 0.8911 B( 42-C , 43-H ) : 0.8863 B( 42-C , 44-H ) : 0.8976 B( 42-C , 45-H ) : 0.8978 B( 46-C , 47-C ) : 1.2102 B( 46-C , 48-H ) : 0.8681 B( 46-C , 49-H ) : 0.8624 B( 47-C , 50-H ) : 0.8723 B( 47-C , 51-H ) : 0.8638 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 58 sec Total time .... 178.956 sec Sum of individual times .... 176.173 sec ( 98.4%) Fock matrix formation .... 168.057 sec ( 93.9%) Split-RI-J .... 17.888 sec ( 10.6% of F) Chain of spheres X .... 120.925 sec ( 72.0% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 12.456 sec ( 7.4% of F) Basis function eval. .... 1.169 sec ( 9.4% of XC) Density eval. .... 2.400 sec ( 19.3% of XC) XC-Functional eval. .... 0.124 sec ( 1.0% of XC) XC-Potential eval. .... 2.970 sec ( 23.8% of XC) Diagonalization .... 2.604 sec ( 1.5%) Density matrix formation .... 0.182 sec ( 0.1%) Population analysis .... 0.215 sec ( 0.1%) Initial guess .... 0.610 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.592 sec ( 0.9%) Grid generation .... 2.913 sec ( 1.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2070.156357047378 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 027_Freq_OH+.gbw Electron density file ... 027_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-1.076883, -0.013642 -0.717851) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 5.74252 0.13859 3.83527 Nuclear contribution : -8.41478 -0.25337 -5.57555 ----------------------------------------- Total Dipole Moment : -2.67226 -0.11478 -1.74028 ----------------------------------------- Magnitude (a.u.) : 3.19104 Magnitude (Debye) : 8.11097 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.014591 0.010964 0.010113 Rotational constants in MHz : 437.427531 328.699747 303.185197 Dipole components along the rotational axes: x,y,z [a.u.] : 0.061660 0.237676 -3.181575 x,y,z [Debye]: 0.156728 0.604124 -8.086922 ************************************************************ * 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 ... 512 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 ( 1.4 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 211.1 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.1 sec) Transforming the overlap derivative matrices ... done ( 0.5 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 25.8 sec) Making the Q(x) pseudodensities ... done ( 1.0 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.5 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 129.3 sec) Exchange-correlation integral derivatives ... done ( 193.6 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.3 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 181.7 sec) XC Response fock operator R(S(x)) ... done ( 81.1 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 9.5 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.191502877071 CP-SCF ITERATION 2: 0.010358240175 CP-SCF ITERATION 3: 0.004672347582 CP-SCF ITERATION 4: 0.001309417079 CP-SCF ITERATION 5: 0.000176790277 CP-SCF ITERATION 6: 0.000052054381 CP-SCF ITERATION 7: 0.000007004620 CP-SCF ITERATION 8: 0.000001999466 CP-SCF ITERATION 9: 0.000000261182 CP-SCF ITERATION 10: 0.000000054244 CP-SCF ITERATION 11: 0.000000010120 CP-SCF ITERATION 12: 0.000000009897 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.016072934906 CP-SCF ITERATION 2: 0.000910162433 CP-SCF ITERATION 3: 0.000093285970 CP-SCF ITERATION 4: 0.000026979726 CP-SCF ITERATION 5: 0.000013655381 CP-SCF ITERATION 6: 0.000002730808 CP-SCF ITERATION 7: 0.000000666952 CP-SCF ITERATION 8: 0.000000065559 CP-SCF ITERATION 9: 0.000000018200 CP-SCF ITERATION 10: 0.000000009374 ... done ( 2276.4 sec) Forming perturbed density Hessian contributions ... done ( 3.6 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 ( 3.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 506.1 sec) Exchange-correlation Hessian ... done ( 77.8 sec) Dipol derivatives ... done ( 9.3 sec) Total SCF Hessian time: 0 days 1 hours 2 min 20 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2293.2 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: 123.15 cm**-1 7: 148.72 cm**-1 8: 158.33 cm**-1 9: 176.04 cm**-1 10: 187.11 cm**-1 11: 196.07 cm**-1 12: 209.25 cm**-1 13: 217.42 cm**-1 14: 220.49 cm**-1 15: 231.50 cm**-1 16: 250.37 cm**-1 17: 263.56 cm**-1 18: 269.46 cm**-1 19: 282.58 cm**-1 20: 288.74 cm**-1 21: 293.72 cm**-1 22: 300.53 cm**-1 23: 314.57 cm**-1 24: 328.76 cm**-1 25: 329.32 cm**-1 26: 345.83 cm**-1 27: 355.97 cm**-1 28: 365.08 cm**-1 29: 379.33 cm**-1 30: 389.83 cm**-1 31: 408.65 cm**-1 32: 416.35 cm**-1 33: 427.23 cm**-1 34: 439.25 cm**-1 35: 449.51 cm**-1 36: 475.77 cm**-1 37: 484.54 cm**-1 38: 500.76 cm**-1 39: 509.66 cm**-1 40: 540.73 cm**-1 41: 549.49 cm**-1 42: 551.86 cm**-1 43: 591.62 cm**-1 44: 606.51 cm**-1 45: 618.72 cm**-1 46: 737.09 cm**-1 47: 761.90 cm**-1 48: 771.44 cm**-1 49: 772.71 cm**-1 50: 810.23 cm**-1 51: 871.46 cm**-1 52: 875.93 cm**-1 53: 878.67 cm**-1 54: 884.55 cm**-1 55: 900.40 cm**-1 56: 911.99 cm**-1 57: 926.71 cm**-1 58: 935.86 cm**-1 59: 950.53 cm**-1 60: 974.76 cm**-1 61: 976.99 cm**-1 62: 985.37 cm**-1 63: 998.83 cm**-1 64: 1013.21 cm**-1 65: 1024.34 cm**-1 66: 1045.61 cm**-1 67: 1062.86 cm**-1 68: 1071.56 cm**-1 69: 1072.19 cm**-1 70: 1094.37 cm**-1 71: 1099.72 cm**-1 72: 1109.50 cm**-1 73: 1110.68 cm**-1 74: 1134.70 cm**-1 75: 1138.67 cm**-1 76: 1140.08 cm**-1 77: 1158.12 cm**-1 78: 1162.59 cm**-1 79: 1196.77 cm**-1 80: 1197.99 cm**-1 81: 1200.37 cm**-1 82: 1227.01 cm**-1 83: 1257.67 cm**-1 84: 1260.09 cm**-1 85: 1272.89 cm**-1 86: 1275.92 cm**-1 87: 1281.67 cm**-1 88: 1283.18 cm**-1 89: 1299.31 cm**-1 90: 1306.51 cm**-1 91: 1311.92 cm**-1 92: 1326.10 cm**-1 93: 1339.19 cm**-1 94: 1350.33 cm**-1 95: 1357.87 cm**-1 96: 1362.43 cm**-1 97: 1374.34 cm**-1 98: 1379.96 cm**-1 99: 1388.69 cm**-1 100: 1396.01 cm**-1 101: 1399.76 cm**-1 102: 1405.03 cm**-1 103: 1414.38 cm**-1 104: 1417.69 cm**-1 105: 1424.30 cm**-1 106: 1425.77 cm**-1 107: 1428.33 cm**-1 108: 1429.82 cm**-1 109: 1430.81 cm**-1 110: 1433.76 cm**-1 111: 1434.28 cm**-1 112: 1436.12 cm**-1 113: 1438.83 cm**-1 114: 1439.16 cm**-1 115: 1440.52 cm**-1 116: 1441.95 cm**-1 117: 1442.88 cm**-1 118: 1444.64 cm**-1 119: 1451.14 cm**-1 120: 1455.84 cm**-1 121: 1459.14 cm**-1 122: 1462.77 cm**-1 123: 1472.67 cm**-1 124: 1480.40 cm**-1 125: 3015.37 cm**-1 126: 3021.09 cm**-1 127: 3022.46 cm**-1 128: 3023.41 cm**-1 129: 3024.88 cm**-1 130: 3027.65 cm**-1 131: 3028.58 cm**-1 132: 3037.92 cm**-1 133: 3038.52 cm**-1 134: 3047.87 cm**-1 135: 3050.63 cm**-1 136: 3051.35 cm**-1 137: 3054.63 cm**-1 138: 3055.05 cm**-1 139: 3090.28 cm**-1 140: 3095.71 cm**-1 141: 3122.12 cm**-1 142: 3125.18 cm**-1 143: 3129.05 cm**-1 144: 3130.60 cm**-1 145: 3132.36 cm**-1 146: 3134.15 cm**-1 147: 3134.83 cm**-1 148: 3141.19 cm**-1 149: 3153.11 cm**-1 150: 3163.22 cm**-1 151: 3170.69 cm**-1 152: 3176.89 cm**-1 153: 3188.65 cm**-1 154: 3193.66 cm**-1 155: 3814.93 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 0.000000 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0.007351 0.006309 -0.000078 -0.000234 0.000064 66 -0.015130 -0.010566 -0.005832 -0.000037 -0.002324 -0.000022 67 -0.000334 -0.000359 -0.000515 0.000009 -0.000021 -0.000087 68 -0.004284 -0.002907 -0.001299 -0.000019 -0.000373 0.000008 69 0.018588 0.012794 0.006091 0.000079 0.001692 -0.000178 70 -0.010701 -0.007266 -0.004061 -0.000045 -0.001128 0.000287 71 0.050113 0.034669 0.017757 0.000215 0.004675 -0.000451 72 0.164842 0.114897 0.062466 0.000393 0.028488 0.000038 73 0.008824 0.005786 0.002928 0.000024 0.001785 -0.000014 74 -0.002323 -0.001704 -0.000652 -0.000001 0.000170 0.000106 75 0.047647 0.036923 0.022961 0.000017 0.003007 -0.000009 76 0.158874 0.120492 0.073427 0.000061 0.011236 0.000349 77 -0.029161 -0.021825 -0.013111 0.000012 -0.002417 -0.000207 78 0.656708 0.532926 0.337496 0.000446 0.013048 -0.000148 79 0.005825 0.003396 0.001356 0.000019 0.000596 0.000009 80 0.018044 0.014497 0.008974 0.000023 0.000012 -0.000067 81 0.003440 -0.005310 0.002930 -0.000752 -0.000009 -0.000021 82 0.000058 0.000056 -0.000472 -0.000028 -0.000011 -0.000005 83 0.006684 -0.010531 0.006607 -0.001973 0.000029 -0.000044 84 0.007622 -0.013293 0.009100 -0.000528 -0.000009 0.000073 85 -0.006124 0.009480 -0.005963 0.001015 -0.000015 0.000004 86 0.035180 -0.060562 0.040996 -0.001802 -0.000007 0.000019 87 -0.024452 0.037878 -0.021552 0.004252 0.000146 -0.000134 88 -0.005812 0.008843 -0.005480 0.001261 0.000051 0.000010 89 -0.004021 0.006112 -0.002847 0.000598 0.000013 -0.000024 90 -0.014393 0.022524 -0.014058 0.005257 -0.000086 0.000088 91 0.002372 -0.003389 0.001875 -0.001315 0.000029 -0.000124 92 -0.078440 0.122859 -0.074507 0.024754 -0.000385 0.000288 93 -0.092907 0.162046 -0.110496 0.003366 0.000052 -0.000126 94 -0.009721 0.018697 -0.013908 -0.000094 -0.000002 0.000010 95 -0.385463 0.671373 -0.458096 0.015564 0.000167 -0.000153 96 0.007822 -0.012125 0.007526 -0.001460 0.000039 -0.000216 97 0.090181 -0.147286 0.096944 -0.012130 0.000234 -0.000247 98 -0.031601 0.052497 -0.035111 0.004109 -0.000086 0.000070 99 0.000261 -0.001312 0.001143 0.001535 -0.000065 -0.000033 100 0.000373 -0.001109 0.000814 0.001150 -0.000051 0.000007 101 0.000207 -0.000508 0.000358 0.000587 -0.000018 0.000035 102 -0.001397 -0.001430 0.000966 0.000002 -0.000201 -0.000041 103 -0.000466 -0.000385 0.000442 -0.000010 -0.000050 0.000037 104 -0.000839 -0.000568 0.000737 -0.000016 -0.000101 0.000026 105 0.000029 -0.002268 0.002168 0.000291 -0.000034 0.000023 106 -0.000098 -0.000571 0.000599 0.000108 -0.000017 0.000012 107 0.000040 -0.000277 0.000222 0.000205 -0.000016 0.000008 108 0.016089 0.016016 -0.008908 -0.000083 0.002520 -0.000127 109 0.005544 0.005600 -0.003523 -0.000089 0.000854 -0.000080 110 0.003630 0.003190 -0.002490 0.000004 0.000501 0.000148 111 0.000925 0.000764 -0.001134 -0.000059 0.000118 -0.000013 112 -0.001202 -0.000807 0.001166 0.000155 -0.000132 -0.000082 113 0.005788 0.003794 -0.005652 -0.000038 0.000679 -0.000606 114 0.000006 0.006258 -0.006355 -0.000335 -0.000042 0.000057 115 0.000080 -0.004296 0.004152 0.000162 0.000041 -0.000100 116 -0.000344 -0.005811 0.006290 0.000321 0.000044 -0.000125 117 0.001766 0.029926 -0.031771 -0.004039 0.000477 -0.000148 118 -0.000349 0.011767 -0.010908 -0.001570 0.000242 -0.000037 119 0.001616 0.006459 -0.007498 -0.001854 0.000141 -0.000024 120 -0.000022 0.000129 -0.000129 0.000124 0.000011 0.000102 121 -0.002274 0.006973 -0.004806 -0.006181 0.000474 -0.000449 122 0.000204 -0.000497 0.000380 0.001081 0.000012 -0.000138 123 -0.002400 0.013471 -0.011539 -0.021615 0.000806 -0.000122 124 -0.001173 0.004918 -0.004131 -0.007054 0.000232 0.000150 125 -0.000904 0.003595 -0.002899 -0.002970 0.000173 0.000007 126 0.000810 -0.001512 0.001047 0.081305 -0.000875 0.000020 127 0.000711 -0.001181 0.000707 -0.001634 0.000021 0.000045 128 -0.000226 0.000543 -0.000415 -0.048751 0.000544 -0.000050 129 -0.002428 0.005469 -0.004114 -0.484104 0.005327 0.000360 130 0.000775 -0.001878 0.001418 0.188205 -0.002087 0.000583 131 0.002612 -0.006322 0.004898 0.647613 -0.007161 -0.000257 132 -0.009067 0.016167 -0.010896 -0.488390 0.005172 -0.001141 133 -0.004088 0.007213 -0.004851 -0.226823 0.002399 -0.000753 134 -0.001267 0.002346 -0.001651 -0.075476 0.000791 -0.000429 135 0.000175 -0.000318 0.000130 0.002266 -0.000003 0.000109 136 -0.003509 0.005910 -0.003112 0.065763 -0.000681 -0.000943 137 -0.000684 0.001128 -0.000692 0.003544 -0.000069 -0.000262 138 0.001642 0.000360 -0.001484 0.000007 0.000023 0.000100 139 -0.038082 -0.008855 0.047362 -0.000231 -0.000010 0.000032 140 -0.003074 -0.002357 0.005215 -0.000046 0.000011 -0.000023 141 0.003854 -0.005633 -0.007605 0.000010 -0.000044 0.000010 142 -0.034173 0.031656 0.050360 -0.000021 0.000165 0.000004 143 -0.000955 0.001192 0.001342 0.000009 0.000005 0.000024 144 0.004891 0.002684 -0.006604 0.000064 0.000095 -0.000079 145 0.393810 0.110416 -0.502112 0.002689 0.000438 -0.000113 146 0.120730 0.031124 -0.151994 0.000791 0.000117 0.000005 147 -0.032167 -0.003565 0.036810 -0.000144 -0.000050 -0.000373 148 0.059213 0.006369 -0.069100 0.000287 0.000176 0.000115 149 -0.086007 -0.009556 0.099917 -0.000365 -0.000173 -0.000224 150 -0.118502 0.114432 0.177872 0.000028 0.000619 0.000026 151 0.350210 -0.349292 -0.535869 -0.000064 -0.001912 0.000024 152 0.008807 -0.006738 -0.012295 0.000081 -0.000016 0.000031 153 0.075030 -0.056494 -0.100548 0.000043 -0.000143 -0.000115 154 0.051858 -0.038733 -0.069587 -0.000014 -0.000115 -0.000128 155 0.011260 -0.008318 -0.014442 0.000032 -0.000021 0.000080 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 123.15 0.040239 ( -0.034461 0.189133 0.057271) 7: 148.72 4.336901 ( -1.571299 -0.316071 1.329669) 8: 158.33 5.434223 ( 1.213540 -0.137596 1.985601) 9: 176.04 2.046709 ( 0.651597 0.054601 -1.272458) 10: 187.11 0.376540 ( 0.358416 0.474096 -0.152679) 11: 196.07 0.085655 ( 0.025086 -0.039693 0.288877) 12: 209.25 0.279968 ( 0.121788 -0.511920 0.055444) 13: 217.42 4.771532 ( 0.605754 -0.757457 1.957256) 14: 220.49 3.187078 ( 1.003845 1.169686 0.900672) 15: 231.50 0.100040 ( 0.144903 0.280604 0.017458) 16: 250.37 1.572173 ( 0.871290 -0.746922 -0.505108) 17: 263.56 1.460412 ( -0.360175 -0.934345 0.676525) 18: 269.46 0.212130 ( -0.005416 0.002792 -0.460535) 19: 282.58 31.778322 ( 2.666668 -0.347907 4.954409) 20: 288.74 8.301301 ( 1.431560 -0.311758 2.480876) 21: 293.72 18.417888 ( 0.253215 0.520445 -4.252400) 22: 300.53 6.175371 ( 0.307768 -2.420594 -0.470507) 23: 314.57 33.427352 ( -0.627845 5.669612 0.942692) 24: 328.76 17.849963 ( 0.306120 4.169026 -0.612764) 25: 329.32 0.976176 ( 0.471567 0.673559 0.547831) 26: 345.83 9.150251 ( 2.153628 -0.567477 2.046976) 27: 355.97 7.728285 ( -0.200230 2.740818 0.419656) 28: 365.08 4.807177 ( 1.032599 -0.704230 1.801382) 29: 379.33 3.258589 ( -0.340460 1.640530 -0.671816) 30: 389.83 50.591939 ( 2.190117 -6.338092 -2.371478) 31: 408.65 3.299118 ( -0.048346 1.807796 -0.169282) 32: 416.35 6.818462 ( 1.185635 1.765938 -1.514660) 33: 427.23 20.437470 ( -1.273567 -4.192741 1.111943) 34: 439.25 12.360894 ( -2.341635 -1.047791 -2.404116) 35: 449.51 211.021846 ( 0.475854 -14.499982 -0.738862) 36: 475.77 22.898089 ( -3.223739 -1.319171 -3.281064) 37: 484.54 9.991964 ( -1.380276 2.325467 1.636766) 38: 500.76 31.258306 ( -1.203737 -5.195291 1.678770) 39: 509.66 0.203171 ( -0.214539 -0.037692 -0.394618) 40: 540.73 11.598561 ( 0.474539 3.311470 -0.638388) 41: 549.49 2.359773 ( 0.598815 -1.282982 0.595945) 42: 551.86 5.240203 ( -0.332085 -2.262396 -0.107178) 43: 591.62 7.223209 ( 2.568892 0.015158 0.789792) 44: 606.51 132.525010 ( 1.667647 0.421909 11.382704) 45: 618.72 127.858939 ( 1.086372 -1.337417 11.175422) 46: 737.09 2.475281 ( 1.184032 0.816171 -0.638134) 47: 761.90 89.900975 ( -8.261482 -0.264544 -4.645310) 48: 771.44 4.057370 ( -1.878204 -0.331332 -0.648026) 49: 772.71 81.269605 ( -1.584317 -8.782402 1.276306) 50: 810.23 132.732209 ( 5.398965 0.498723 10.165366) 51: 871.46 40.982567 ( 6.326273 0.039280 -0.979435) 52: 875.93 32.785424 ( 5.234864 -0.540395 -2.256014) 53: 878.67 4.172169 ( 2.024096 -0.259442 -0.088854) 54: 884.55 181.020581 (-11.939857 -0.124887 6.200387) 55: 900.40 0.516202 ( -0.531571 -0.480972 0.047953) 56: 911.99 21.655838 ( 0.782814 4.543038 -0.635488) 57: 926.71 8.254518 ( -0.284417 2.848668 0.242310) 58: 935.86 0.306254 ( -0.162663 0.199603 -0.489850) 59: 950.53 0.012442 ( -0.100315 -0.046154 0.015783) 60: 974.76 1.326595 ( -0.229373 0.905022 0.674476) 61: 976.99 4.913567 ( 1.796086 0.268099 1.271128) 62: 985.37 46.826822 ( 2.586423 5.293199 -3.481276) 63: 998.83 5.422261 ( 1.985445 -0.431389 1.137617) 64: 1013.21 3.638696 ( -1.162790 -0.538485 -1.413029) 65: 1024.34 52.420289 ( -3.100228 5.671689 3.262027) 66: 1045.61 100.321202 ( 5.013428 -6.310847 -5.946424) 67: 1062.86 3.172700 ( 1.322752 -0.053051 1.191727) 68: 1071.56 39.491604 ( 0.611026 -1.915314 -5.953975) 69: 1072.19 42.458668 ( 6.368138 -1.161087 0.746566) 70: 1094.37 29.188399 ( -4.793124 0.153032 -2.488160) 71: 1099.72 49.126787 ( 3.761073 -1.892087 -5.603671) 72: 1109.50 12.281650 ( -2.440945 -2.110308 -1.367493) 73: 1110.68 58.581958 ( -1.401341 -6.877689 3.052146) 74: 1134.70 0.678846 ( 0.612758 0.527977 0.156888) 75: 1138.67 7.298709 ( -1.332194 1.233470 2.000630) 76: 1140.08 0.354280 ( -0.035833 -0.073626 -0.589555) 77: 1158.12 32.989990 ( 3.902435 -1.216546 -4.034973) 78: 1162.59 5.551801 ( 0.941668 0.075426 2.158558) 79: 1196.77 7.680614 ( 2.537466 -0.369125 1.051488) 80: 1197.99 29.600025 ( 3.128661 -0.191481 -4.446891) 81: 1200.37 9.521259 ( -1.337563 1.200348 2.508256) 82: 1227.01 3.038963 ( 1.062870 -0.031638 1.381401) 83: 1257.67 5.066063 ( 1.577289 0.231057 -1.588972) 84: 1260.09 4.661154 ( -1.690257 0.059720 -1.341871) 85: 1272.89 12.080049 ( -0.034475 3.465639 -0.261169) 86: 1275.92 0.067909 ( 0.015074 -0.258918 0.025366) 87: 1281.67 21.608153 ( 1.941202 2.855999 -3.111777) 88: 1283.18 10.643820 ( -2.726525 -0.529898 -1.711459) 89: 1299.31 3.069688 ( -1.260486 0.059764 -1.215439) 90: 1306.51 2.557476 ( 0.730665 -1.197713 -0.767520) 91: 1311.92 1.442704 ( -0.775716 -0.184299 -0.898333) 92: 1326.10 4.275196 ( 1.382961 1.274418 -0.859345) 93: 1339.19 5.316085 ( 0.989271 1.133998 -1.746848) 94: 1350.33 28.020106 ( 4.208191 0.189491 3.205515) 95: 1357.87 3.075108 ( -0.363777 1.707470 -0.165289) 96: 1362.43 1.004891 ( 0.711486 0.278631 0.648878) 97: 1374.34 3.243443 ( -0.379465 1.624497 0.678570) 98: 1379.96 0.515965 ( -0.649261 0.015072 -0.306917) 99: 1388.69 1.993032 ( 0.895590 0.768263 -0.775064) 100: 1396.01 0.567012 ( 0.486396 -0.533606 -0.213763) 101: 1399.76 36.540521 ( -2.260478 4.690451 3.070901) 102: 1405.03 5.498525 ( -1.268830 1.775361 0.858306) 103: 1414.38 34.124394 ( -0.291262 5.825794 -0.315727) 104: 1417.69 8.650163 ( -0.204847 2.731939 1.069911) 105: 1424.30 6.134910 ( -0.507667 -2.404250 0.311072) 106: 1425.77 7.063030 ( 1.882830 -1.819459 -0.455576) 107: 1428.33 30.177496 ( 4.038702 0.064892 3.723194) 108: 1429.82 5.372050 ( -1.212461 0.079316 1.973752) 109: 1430.81 2.042976 ( -0.712030 -0.696454 1.025154) 110: 1433.76 7.108549 ( 0.499892 2.126322 -1.528860) 111: 1434.28 12.900555 ( -2.146400 0.979824 2.708037) 112: 1436.12 7.018474 ( 0.228186 -1.861319 1.871335) 113: 1438.83 9.191520 ( -0.755402 -2.936042 0.023382) 114: 1439.16 5.382133 ( 0.322959 2.263259 0.394320) 115: 1440.52 9.582159 ( -1.871591 0.995063 -2.255916) 116: 1441.95 26.102525 ( 3.866488 0.719782 -3.261090) 117: 1442.88 19.342323 ( -4.242990 -1.112232 -0.319847) 118: 1444.64 10.542692 ( -2.586283 0.545784 -1.885723) 119: 1451.14 6.971720 ( 2.536506 0.732361 -0.038790) 120: 1455.84 27.544000 ( -1.616552 1.692761 4.697374) 121: 1459.14 24.864510 ( -1.965093 -2.930339 3.523639) 122: 1462.77 9.839622 ( -2.382978 1.672046 1.168460) 123: 1472.67 66.966697 ( -3.953941 5.450939 4.649765) 124: 1480.40 21.066496 ( 3.679869 0.353540 2.720306) 125: 3015.37 56.036754 ( 6.698351 0.823747 -3.238871) 126: 3021.09 47.497012 ( 1.190710 1.181663 -6.684526) 127: 3022.46 35.805144 ( -2.237377 -5.545169 -0.224460) 128: 3023.41 9.591375 ( -1.855203 1.507085 -1.969338) 129: 3024.88 52.804746 ( 6.542937 2.574180 -1.835300) 130: 3027.65 150.989823 ( 1.949938 -12.131315 0.136939) 131: 3028.58 33.796990 ( -1.386734 -4.602657 -3.269481) 132: 3037.92 32.056240 ( 1.032355 2.226963 -5.102070) 133: 3038.52 22.960722 ( -4.584166 -1.081003 -0.881805) 134: 3047.87 40.103007 ( 3.758658 -0.844625 5.026142) 135: 3050.63 15.601580 ( -3.243570 2.129943 -0.737681) 136: 3051.35 34.236734 ( 2.676826 5.171276 -0.573790) 137: 3054.63 52.704347 ( 1.540484 7.083921 0.386417) 138: 3055.05 43.698295 ( 3.670857 -2.270683 5.006706) 139: 3090.28 12.045728 ( -0.667157 0.841330 3.300423) 140: 3095.71 9.750623 ( -2.837616 0.672518 1.116369) 141: 3122.12 0.548962 ( -0.654595 0.092954 -0.334406) 142: 3125.18 0.867995 ( -0.882190 -0.174370 0.243578) 143: 3129.05 7.148787 ( 1.311273 -0.671688 2.231184) 144: 3130.60 1.743964 ( 0.845702 0.617218 0.804856) 145: 3132.36 5.730255 ( -2.323436 0.471874 0.330506) 146: 3134.15 11.545002 ( 2.195209 2.484819 0.742787) 147: 3134.83 8.329006 ( 0.689252 0.347177 2.780900) 148: 3141.19 9.639213 ( 1.664531 -2.296221 1.263296) 149: 3153.11 0.068779 ( 0.132841 -0.109711 0.197727) 150: 3163.22 7.071079 ( -1.541403 -2.090331 0.570677) 151: 3170.69 21.055167 ( -3.392958 0.564482 -3.037164) 152: 3176.89 6.701128 ( 0.116516 2.553433 0.409308) 153: 3188.65 2.146748 ( 1.282148 -0.196286 -0.681409) 154: 3193.66 3.452691 ( -0.367709 0.029434 1.821158) 155: 3814.93 90.480244 ( -6.005297 0.050264 -7.376593) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 150 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 342.37 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. 123.15 E(vib) ... 0.43 freq. 148.72 E(vib) ... 0.41 freq. 158.33 E(vib) ... 0.39 freq. 176.04 E(vib) ... 0.38 freq. 187.11 E(vib) ... 0.36 freq. 196.07 E(vib) ... 0.36 freq. 209.25 E(vib) ... 0.34 freq. 217.42 E(vib) ... 0.34 freq. 220.49 E(vib) ... 0.33 freq. 231.50 E(vib) ... 0.32 freq. 250.37 E(vib) ... 0.30 freq. 263.56 E(vib) ... 0.29 freq. 269.46 E(vib) ... 0.29 freq. 282.58 E(vib) ... 0.28 freq. 288.74 E(vib) ... 0.27 freq. 293.72 E(vib) ... 0.27 freq. 300.53 E(vib) ... 0.26 freq. 314.57 E(vib) ... 0.25 freq. 328.76 E(vib) ... 0.24 freq. 329.32 E(vib) ... 0.24 freq. 345.83 E(vib) ... 0.23 freq. 355.97 E(vib) ... 0.22 freq. 365.08 E(vib) ... 0.22 freq. 379.33 E(vib) ... 0.21 freq. 389.83 E(vib) ... 0.20 freq. 408.65 E(vib) ... 0.19 freq. 416.35 E(vib) ... 0.18 freq. 427.23 E(vib) ... 0.18 freq. 439.25 E(vib) ... 0.17 freq. 449.51 E(vib) ... 0.17 freq. 475.77 E(vib) ... 0.15 freq. 484.54 E(vib) ... 0.15 freq. 500.76 E(vib) ... 0.14 freq. 509.66 E(vib) ... 0.14 freq. 540.73 E(vib) ... 0.12 freq. 549.49 E(vib) ... 0.12 freq. 551.86 E(vib) ... 0.12 freq. 591.62 E(vib) ... 0.10 freq. 606.51 E(vib) ... 0.10 freq. 618.72 E(vib) ... 0.09 freq. 737.09 E(vib) ... 0.06 freq. 761.90 E(vib) ... 0.06 freq. 771.44 E(vib) ... 0.05 freq. 772.71 E(vib) ... 0.05 freq. 810.23 E(vib) ... 0.05 freq. 871.46 E(vib) ... 0.04 freq. 875.93 E(vib) ... 0.04 freq. 878.67 E(vib) ... 0.04 freq. 884.55 E(vib) ... 0.04 freq. 900.40 E(vib) ... 0.03 freq. 911.99 E(vib) ... 0.03 freq. 926.71 E(vib) ... 0.03 freq. 935.86 E(vib) ... 0.03 freq. 950.53 E(vib) ... 0.03 freq. 974.76 E(vib) ... 0.03 freq. 976.99 E(vib) ... 0.03 freq. 985.37 E(vib) ... 0.02 freq. 998.83 E(vib) ... 0.02 freq. 1013.21 E(vib) ... 0.02 freq. 1024.34 E(vib) ... 0.02 freq. 1045.61 E(vib) ... 0.02 freq. 1062.86 E(vib) ... 0.02 freq. 1071.56 E(vib) ... 0.02 freq. 1072.19 E(vib) ... 0.02 freq. 1094.37 E(vib) ... 0.02 freq. 1099.72 E(vib) ... 0.02 freq. 1109.50 E(vib) ... 0.02 freq. 1110.68 E(vib) ... 0.02 freq. 1134.70 E(vib) ... 0.01 freq. 1138.67 E(vib) ... 0.01 freq. 1140.08 E(vib) ... 0.01 freq. 1158.12 E(vib) ... 0.01 freq. 1162.59 E(vib) ... 0.01 freq. 1196.77 E(vib) ... 0.01 freq. 1197.99 E(vib) ... 0.01 freq. 1200.37 E(vib) ... 0.01 freq. 1227.01 E(vib) ... 0.01 freq. 1257.67 E(vib) ... 0.01 freq. 1260.09 E(vib) ... 0.01 freq. 1272.89 E(vib) ... 0.01 freq. 1275.92 E(vib) ... 0.01 freq. 1281.67 E(vib) ... 0.01 freq. 1283.18 E(vib) ... 0.01 freq. 1299.31 E(vib) ... 0.01 freq. 1306.51 E(vib) ... 0.01 freq. 1311.92 E(vib) ... 0.01 freq. 1326.10 E(vib) ... 0.01 freq. 1339.19 E(vib) ... 0.01 freq. 1350.33 E(vib) ... 0.01 freq. 1357.87 E(vib) ... 0.01 freq. 1362.43 E(vib) ... 0.01 freq. 1374.34 E(vib) ... 0.01 freq. 1379.96 E(vib) ... 0.01 freq. 1388.69 E(vib) ... 0.00 freq. 1396.01 E(vib) ... 0.00 freq. 1399.76 E(vib) ... 0.00 freq. 1405.03 E(vib) ... 0.00 freq. 1414.38 E(vib) ... 0.00 freq. 1417.69 E(vib) ... 0.00 freq. 1424.30 E(vib) ... 0.00 freq. 1425.77 E(vib) ... 0.00 freq. 1428.33 E(vib) ... 0.00 freq. 1429.82 E(vib) ... 0.00 freq. 1430.81 E(vib) ... 0.00 freq. 1433.76 E(vib) ... 0.00 freq. 1434.28 E(vib) ... 0.00 freq. 1436.12 E(vib) ... 0.00 freq. 1438.83 E(vib) ... 0.00 freq. 1439.16 E(vib) ... 0.00 freq. 1440.52 E(vib) ... 0.00 freq. 1441.95 E(vib) ... 0.00 freq. 1442.88 E(vib) ... 0.00 freq. 1444.64 E(vib) ... 0.00 freq. 1451.14 E(vib) ... 0.00 freq. 1455.84 E(vib) ... 0.00 freq. 1459.14 E(vib) ... 0.00 freq. 1462.77 E(vib) ... 0.00 freq. 1472.67 E(vib) ... 0.00 freq. 1480.40 E(vib) ... 0.00 freq. 3015.37 E(vib) ... 0.00 freq. 3021.09 E(vib) ... 0.00 freq. 3022.46 E(vib) ... 0.00 freq. 3023.41 E(vib) ... 0.00 freq. 3024.88 E(vib) ... 0.00 freq. 3027.65 E(vib) ... 0.00 freq. 3028.58 E(vib) ... 0.00 freq. 3037.92 E(vib) ... 0.00 freq. 3038.52 E(vib) ... 0.00 freq. 3047.87 E(vib) ... 0.00 freq. 3050.63 E(vib) ... 0.00 freq. 3051.35 E(vib) ... 0.00 freq. 3054.63 E(vib) ... 0.00 freq. 3055.05 E(vib) ... 0.00 freq. 3090.28 E(vib) ... 0.00 freq. 3095.71 E(vib) ... 0.00 freq. 3122.12 E(vib) ... 0.00 freq. 3125.18 E(vib) ... 0.00 freq. 3129.05 E(vib) ... 0.00 freq. 3130.60 E(vib) ... 0.00 freq. 3132.36 E(vib) ... 0.00 freq. 3134.15 E(vib) ... 0.00 freq. 3134.83 E(vib) ... 0.00 freq. 3141.19 E(vib) ... 0.00 freq. 3153.11 E(vib) ... 0.00 freq. 3163.22 E(vib) ... 0.00 freq. 3170.69 E(vib) ... 0.00 freq. 3176.89 E(vib) ... 0.00 freq. 3188.65 E(vib) ... 0.00 freq. 3193.66 E(vib) ... 0.00 freq. 3814.93 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 ... -2070.15635705 Eh Zero point energy ... 0.47001392 Eh 294.94 kcal/mol Thermal vibrational correction ... 0.01710869 Eh 10.74 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 -2069.66640190 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01994123 Eh 12.51 kcal/mol Non-thermal (ZPE) correction 0.47001392 Eh 294.94 kcal/mol ----------------------------------------------------------------------- Total correction 0.48995515 Eh 307.45 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2069.66640190 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2069.66545769 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: 0.014591 0.010964 0.010113 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00130891 Eh 0.82 kcal/mol Vibrational entropy ... 0.02746236 Eh 17.23 kcal/mol Rotational entropy ... 0.01580585 Eh 9.92 kcal/mol Translational entropy ... 0.02061427 Eh 12.94 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06519139 Eh 40.91 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2069.66545769 Eh Total entropy correction ... -0.06519139 Eh -40.91 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2069.73064908 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.42570797 Eh 267.14 kcal/mol Timings for individual modules: Sum of individual times ... 3943.279 sec (= 65.721 min) GTO integral calculation ... 9.987 sec (= 0.166 min) 0.3 % SCF iterations ... 185.371 sec (= 3.090 min) 4.7 % Analytical frequency calculation... 3747.922 sec (= 62.465 min) 95.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 5 minutes 55 seconds 18 msec