***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.7 - Revision 0 - (SVN: $Rev: 1730$) ($Date: 2010-01-20 09:58:16 +0100 (Wed, 20 Jan 2010) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted cupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Christian Kollmar : KDIIS, orbital optimized coupled pair methods Simone Kossmann : meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Christoph Riplinger : Improved optimizer, TS searches, QM/MM Kanthen Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) leaving WARNING : Direct SCF is incompatible with Method<>HF and Method<>DFT CONSEQUENCE: conventional SCF is chosen WARNING : The NDO methods need Guess=HUECKEL or Guess=HCORE or Guess=MOREAD CONSEQUENCE: Guess is set to Hueckel WARNING : The NDO methods need %rel::SOCType==1 CONSEQUENCE: %rel::SOCType is set to 1 WARNING : The NDO methods cannot have frozencore=1 CONSEQUENCE: %method FrozenCore=0 end CHECKING CIS OPTIONS Warning: the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = orca-bafwub.inp | 1> # ================================================================ | 2> # Orca input file made in Gabedit | 3> # ================================================================ | 4> ! ZINDO/S | 5> ! PrintBasis | 6> %pointcharges "bafwub.txt" | 7> %cis | 8> nroots 28 # the number of excited states to be calculated. | 9> maxdim 30 # the maximum dimension of the expansion space in the Davidson procedure. | 10> # dcorr n | 11> # n=1-4. The meaning of the four algorithms | 12> # algorithm 1 Is perhaps the best for small systems. May use a | 13> # lot of disk space | 14> # algorithm 2 Stores less integrals | 15> # algorithm 3 Is good if the system is large and only a few | 16> # states are to be made. Safes disk and main memory. | 17> # algorithm 4 Uses only transformed RI integrals. May be the | 18> # fastest for large systems and a larger number of states | 19> # Triplets true : do triplets states | 20> EWin -10,200 | 21> # (orbital energy window in Eh) | 22> # Etol 1e-3 the required convergence of the energies of the excited states (in Eh) | 23> # Rtol 1e-5 required convergence on the norm of the residual vectors. | 24> # essential for metal edges. For ligand edges, the contributions are much smaller. | 25> end #cis | 26> %output | 27> print[p_mos] 1 | 28> end #output | 29> * xyz -3 1 | 30> | 31> O 2.256600 -0.355600 -0.119500 | 32> O -1.758400 1.570300 -0.072000 | 33> O 0.839300 -2.009600 -1.207500 | 34> O -1.831300 -1.213800 1.361400 | 35> O -2.023100 -0.414000 -1.445300 | 36> O 0.465400 -1.732000 1.751500 | 37> O 0.068200 1.222300 2.039100 | 38> O 1.011800 1.992600 -0.186200 | 39> O 0.457200 0.623500 -2.254600 | 40> C 1.258500 -3.342400 3.375100 | 41> C 0.120600 -2.580500 2.644400 | 42> C -1.224500 -2.802100 2.978100 | 43> C -2.173400 -2.053400 2.262400 | 44> C -3.689600 -2.198000 2.561100 | 45> C 1.676300 -3.899300 -2.457500 | 46> C 1.889400 -2.641000 -1.572900 | 47> C 3.183200 -2.205100 -1.243600 | 48> C 3.280400 -1.025100 -0.493400 | 49> C 4.666000 -0.436600 -0.111400 | 50> C -3.339500 3.395300 -0.025200 | 51> C -2.881500 1.995200 -0.515100 | 52> C -3.661100 1.272100 -1.425700 | 53> C -3.146300 0.036200 -1.854800 | 54> C -3.910700 -0.823100 -2.898500 | 55> C -0.114100 0.887700 3.450000 | 56> C 0.282800 2.679300 2.002400 | 57> C 1.268500 2.961100 0.881700 | 58> C 1.789800 2.432500 -1.349700 | 59> C 1.081400 1.903800 -2.586300 | 60> C 0.163700 -0.051300 -3.528900 | 61> F 0.831800 -4.366200 4.180200 | 62> F 1.997400 -2.532800 4.201500 | 63> F 2.168500 -3.915700 2.527400 | 64> F -4.469800 -2.252200 1.437300 | 65> F -4.021100 -3.318500 3.277200 | 66> F -4.190200 -1.151600 3.295000 | 67> F 1.199700 -3.583500 -3.706600 | 68> F 0.774600 -4.791000 -1.942500 | 69> F 2.809200 -4.633600 -2.690700 | 70> F 4.862500 -0.317400 1.238900 | 71> F 5.743200 -1.147700 -0.567700 | 72> F 4.853600 0.833500 -0.604600 | 73> F -2.971100 3.675100 1.266500 | 74> F -2.804100 4.422300 -0.763900 | 75> F -4.691900 3.602600 -0.059500 | 76> F -5.155900 -0.352800 -3.223400 | 77> F -3.244700 -0.905500 -4.097400 | 78> F -4.109500 -2.119600 -2.508600 | 79> H -1.520100 -3.536100 3.735500 | 80> H 4.072200 -2.769600 -1.546700 | 81> H -4.632800 1.640500 -1.772700 | 82> H -0.400100 -0.190000 3.517400 | 83> H 0.854400 1.061100 3.977200 | 84> H -0.932700 1.524300 3.863800 | 85> H 0.703500 3.043100 2.972200 | 86> H -0.726200 3.128100 1.800000 | 87> H 2.329900 2.813200 1.207800 | 88> H 1.104600 3.997900 0.492000 | 89> H 1.838100 3.548700 -1.392100 | 90> H 2.812300 1.985500 -1.224900 | 91> H 0.259100 2.587500 -2.918900 | 92> H 1.837400 1.756900 -3.399800 | 93> H 0.681800 -1.041500 -3.480900 | 94> H 0.523700 0.538500 -4.401300 | 95> H -0.947400 -0.172300 -3.574600 | 96> * | 97> | 98> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 2.256600 -0.355600 -0.119500 O -1.758400 1.570300 -0.072000 O 0.839300 -2.009600 -1.207500 O -1.831300 -1.213800 1.361400 O -2.023100 -0.414000 -1.445300 O 0.465400 -1.732000 1.751500 O 0.068200 1.222300 2.039100 O 1.011800 1.992600 -0.186200 O 0.457200 0.623500 -2.254600 C 1.258500 -3.342400 3.375100 C 0.120600 -2.580500 2.644400 C -1.224500 -2.802100 2.978100 C -2.173400 -2.053400 2.262400 C -3.689600 -2.198000 2.561100 C 1.676300 -3.899300 -2.457500 C 1.889400 -2.641000 -1.572900 C 3.183200 -2.205100 -1.243600 C 3.280400 -1.025100 -0.493400 C 4.666000 -0.436600 -0.111400 C -3.339500 3.395300 -0.025200 C -2.881500 1.995200 -0.515100 C -3.661100 1.272100 -1.425700 C -3.146300 0.036200 -1.854800 C -3.910700 -0.823100 -2.898500 C -0.114100 0.887700 3.450000 C 0.282800 2.679300 2.002400 C 1.268500 2.961100 0.881700 C 1.789800 2.432500 -1.349700 C 1.081400 1.903800 -2.586300 C 0.163700 -0.051300 -3.528900 F 0.831800 -4.366200 4.180200 F 1.997400 -2.532800 4.201500 F 2.168500 -3.915700 2.527400 F -4.469800 -2.252200 1.437300 F -4.021100 -3.318500 3.277200 F -4.190200 -1.151600 3.295000 F 1.199700 -3.583500 -3.706600 F 0.774600 -4.791000 -1.942500 F 2.809200 -4.633600 -2.690700 F 4.862500 -0.317400 1.238900 F 5.743200 -1.147700 -0.567700 F 4.853600 0.833500 -0.604600 F -2.971100 3.675100 1.266500 F -2.804100 4.422300 -0.763900 F -4.691900 3.602600 -0.059500 F -5.155900 -0.352800 -3.223400 F -3.244700 -0.905500 -4.097400 F -4.109500 -2.119600 -2.508600 H -1.520100 -3.536100 3.735500 H 4.072200 -2.769600 -1.546700 H -4.632800 1.640500 -1.772700 H -0.400100 -0.190000 3.517400 H 0.854400 1.061100 3.977200 H -0.932700 1.524300 3.863800 H 0.703500 3.043100 2.972200 H -0.726200 3.128100 1.800000 H 2.329900 2.813200 1.207800 H 1.104600 3.997900 0.492000 H 1.838100 3.548700 -1.392100 H 2.812300 1.985500 -1.224900 H 0.259100 2.587500 -2.918900 H 1.837400 1.756900 -3.399800 H 0.681800 -1.041500 -3.480900 H 0.523700 0.538500 -4.401300 H -0.947400 -0.172300 -3.574600 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 6.0000 0 15.999 4.264356 -0.671987 -0.225822 1 O 6.0000 0 15.999 -3.322894 2.967437 -0.136060 2 O 6.0000 0 15.999 1.586047 -3.797594 -2.281844 3 O 6.0000 0 15.999 -3.460655 -2.293750 2.572673 4 O 6.0000 0 15.999 -3.823105 -0.782347 -2.731221 5 O 6.0000 0 15.999 0.879479 -3.273006 3.309855 6 O 6.0000 0 15.999 0.128879 2.309812 3.853341 7 O 6.0000 0 15.999 1.912025 3.765468 -0.351867 8 O 6.0000 0 15.999 0.863983 1.178244 -4.260577 9 C 4.0000 0 12.011 2.378220 -6.316221 6.378015 10 C 4.0000 0 12.011 0.227901 -4.876438 4.997192 11 C 4.0000 0 12.011 -2.313970 -5.295202 5.627793 12 C 4.0000 0 12.011 -4.107131 -3.880364 4.275316 13 C 4.0000 0 12.011 -6.972334 -4.153618 4.839778 14 C 4.0000 0 12.011 3.167748 -7.368609 -4.644002 15 C 4.0000 0 12.011 3.570449 -4.990767 -2.972350 16 C 4.0000 0 12.011 6.015376 -4.167035 -2.350063 17 C 4.0000 0 12.011 6.199058 -1.937158 -0.932391 18 C 4.0000 0 12.011 8.817462 -0.825054 -0.210515 19 C 4.0000 0 12.011 -6.310740 6.416187 -0.047621 20 C 4.0000 0 12.011 -5.445246 3.770382 -0.973398 21 C 4.0000 0 12.011 -6.918476 2.403921 -2.694183 22 C 4.0000 0 12.011 -5.945645 0.068408 -3.505064 23 C 4.0000 0 12.011 -7.390152 -1.555434 -5.477371 24 C 4.0000 0 12.011 -0.215618 1.677510 6.519555 25 C 4.0000 0 12.011 0.534415 5.063143 3.783988 26 C 4.0000 0 12.011 2.397118 5.595668 1.666172 27 C 4.0000 0 12.011 3.382232 4.596759 -2.550563 28 C 4.0000 0 12.011 2.043550 3.597661 -4.887399 29 C 4.0000 0 12.011 0.309348 -0.096943 -6.668655 30 F 7.0000 0 18.998 1.571874 -8.250922 7.899433 31 F 7.0000 0 18.998 3.774539 -4.786298 7.939684 32 F 7.0000 0 18.998 4.097871 -7.399601 4.776094 33 F 7.0000 0 18.998 -8.446698 -4.256041 2.716103 34 F 7.0000 0 18.998 -7.598778 -6.271056 6.193010 35 F 7.0000 0 18.998 -7.918330 -2.176209 6.226648 36 F 7.0000 0 18.998 2.267104 -6.771834 -7.004459 37 F 7.0000 0 18.998 1.463782 -9.053678 -3.670793 38 F 7.0000 0 18.998 5.308619 -8.756235 -5.084686 39 F 7.0000 0 18.998 9.188793 -0.599799 2.341182 40 F 7.0000 0 18.998 10.853075 -2.168839 -1.072798 41 F 7.0000 0 18.998 9.171975 1.575087 -1.142528 42 F 7.0000 0 18.998 -5.614565 6.944933 2.393338 43 F 7.0000 0 18.998 -5.298981 8.356936 -1.443562 44 F 7.0000 0 18.998 -8.866406 6.807927 -0.112439 45 F 7.0000 0 18.998 -9.743239 -0.666695 -6.091343 46 F 7.0000 0 18.998 -6.131594 -1.711147 -7.742964 47 F 7.0000 0 18.998 -7.765830 -4.005464 -4.740567 48 H 1.0000 0 1.008 -2.872573 -6.682261 7.059072 49 H 1.0000 0 1.008 7.695343 -5.233786 -2.922839 50 H 1.0000 0 1.008 -8.754723 3.100096 -3.349918 51 H 1.0000 0 1.008 -0.756079 -0.359048 6.646923 52 H 1.0000 0 1.008 1.614582 2.005188 7.515819 53 H 1.0000 0 1.008 -1.762548 2.880510 7.301524 54 H 1.0000 0 1.008 1.329422 5.750626 5.616644 55 H 1.0000 0 1.008 -1.372319 5.911252 3.401507 56 H 1.0000 0 1.008 4.402873 5.316178 2.282411 57 H 1.0000 0 1.008 2.087391 7.554936 0.929745 58 H 1.0000 0 1.008 3.473506 6.706071 -2.630688 59 H 1.0000 0 1.008 5.314477 3.752051 -2.314726 60 H 1.0000 0 1.008 0.489628 4.889666 -5.515922 61 H 1.0000 0 1.008 3.472183 3.320060 -6.424691 62 H 1.0000 0 1.008 1.288415 -1.968150 -6.577948 63 H 1.0000 0 1.008 0.989650 1.017618 -8.317252 64 H 1.0000 0 1.008 -1.790327 -0.325600 -6.755015 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000 0.000 0.000 O 1 0 0 4.453265 0.000 0.000 O 1 2 0 2.434789 76.923 0.000 O 2 1 3 3.132278 68.990 57.094 O 2 1 3 2.427646 74.858 351.793 O 4 2 1 2.386533 104.206 15.555 O 2 1 3 2.813239 50.885 130.070 O 7 2 1 2.536869 62.980 43.664 O 8 7 2 2.541711 117.977 306.920 C 6 4 2 2.420428 124.712 160.456 C 6 4 2 1.279105 89.927 160.828 C 11 6 4 1.403480 121.942 359.235 C 4 2 1 1.278187 155.876 139.927 C 13 4 2 1.552093 117.278 51.795 C 3 1 2 2.415375 124.126 166.251 C 3 1 2 1.278629 89.146 168.287 C 16 3 1 1.404409 122.433 0.559 C 1 2 3 1.279140 162.005 38.511 C 18 1 2 1.553108 116.349 141.193 C 2 1 3 2.415097 156.528 206.088 C 2 1 3 1.279934 158.589 310.156 C 21 2 1 1.399944 122.844 40.514 C 5 2 1 1.277477 89.378 193.422 C 23 5 2 1.553066 116.948 178.338 C 7 2 1 1.461448 132.205 218.854 C 7 2 1 1.473177 87.337 110.136 C 8 7 2 1.464342 68.058 119.708 C 8 7 2 1.467150 169.711 180.600 C 9 8 7 1.462470 67.659 169.002 C 9 8 7 1.471509 174.417 157.359 F 10 6 4 1.370557 142.095 13.672 F 10 6 4 1.372721 100.825 241.810 F 10 6 4 1.369441 94.649 135.368 F 14 13 4 1.369152 113.728 44.082 F 14 13 4 1.370479 114.395 164.720 F 14 13 4 1.372648 112.839 284.431 F 15 3 1 1.373728 99.816 244.087 F 15 3 1 1.368728 94.973 137.629 F 15 3 1 1.370052 142.557 14.791 F 19 18 1 1.369719 113.793 60.966 F 19 18 1 1.369026 115.035 182.340 F 19 18 1 1.375352 112.545 302.077 F 20 2 1 1.372041 89.803 290.685 F 20 2 1 1.373703 107.420 35.757 F 20 2 1 1.368625 139.542 177.505 F 24 23 5 1.370133 114.629 174.954 F 24 23 5 1.373938 112.396 294.386 F 24 23 5 1.368377 113.844 53.873 H 12 11 6 1.095349 121.928 179.363 H 17 16 3 1.095833 121.508 178.685 H 22 21 2 1.095595 121.751 178.323 H 25 7 2 1.117039 108.124 72.594 H 25 7 2 1.116244 108.190 191.804 H 25 7 2 1.116511 108.585 313.417 H 26 7 2 1.117967 110.796 158.952 H 26 7 2 1.122706 105.601 38.231 H 27 8 7 1.120172 106.923 100.765 H 27 8 7 1.119680 109.448 221.364 H 28 8 27 1.118049 110.629 325.787 H 28 8 27 1.122894 105.984 86.486 H 29 9 8 1.119931 106.763 258.096 H 29 9 8 1.120222 109.752 137.596 H 30 9 29 1.118583 106.046 123.439 H 30 9 29 1.112900 111.795 2.740 H 30 9 29 1.118603 106.445 242.259 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000 0.000 0.000 O 1 0 0 8.415452 0.000 0.000 O 1 2 0 4.601085 76.923 0.000 O 2 1 3 5.919147 68.990 57.094 O 2 1 3 4.587586 74.858 351.793 O 4 2 1 4.509894 104.206 15.555 O 2 1 3 5.316252 50.885 130.070 O 7 2 1 4.793987 62.980 43.664 O 8 7 2 4.803138 117.977 306.920 C 6 4 2 4.573946 124.712 160.456 C 6 4 2 2.417158 89.927 160.828 C 11 6 4 2.652193 121.942 359.235 C 4 2 1 2.415423 155.876 139.927 C 13 4 2 2.933031 117.278 51.795 C 3 1 2 4.564397 124.126 166.251 C 3 1 2 2.416259 89.146 168.287 C 16 3 1 2.653949 122.433 0.559 C 1 2 3 2.417223 162.005 38.511 C 18 1 2 2.934948 116.349 141.193 C 2 1 3 4.563871 156.528 206.088 C 2 1 3 2.418725 158.589 310.156 C 21 2 1 2.645510 122.844 40.514 C 5 2 1 2.414082 89.378 193.422 C 23 5 2 2.934869 116.948 178.338 C 7 2 1 2.761736 132.205 218.854 C 7 2 1 2.783900 87.337 110.136 C 8 7 2 2.767205 68.058 119.708 C 8 7 2 2.772511 169.711 180.600 C 9 8 7 2.763668 67.659 169.002 C 9 8 7 2.780748 174.417 157.359 F 10 6 4 2.589977 142.095 13.672 F 10 6 4 2.594066 100.825 241.810 F 10 6 4 2.587868 94.649 135.368 F 14 13 4 2.587322 113.728 44.082 F 14 13 4 2.589829 114.395 164.720 F 14 13 4 2.593929 112.839 284.431 F 15 3 1 2.595969 99.816 244.087 F 15 3 1 2.586521 94.973 137.629 F 15 3 1 2.589022 142.557 14.791 F 19 18 1 2.588394 113.793 60.966 F 19 18 1 2.587085 115.035 182.340 F 19 18 1 2.599039 112.545 302.077 F 20 2 1 2.592781 89.803 290.685 F 20 2 1 2.595922 107.420 35.757 F 20 2 1 2.586327 139.542 177.505 F 24 23 5 2.589177 114.629 174.954 F 24 23 5 2.596367 112.396 294.386 F 24 23 5 2.585858 113.844 53.873 H 12 11 6 2.069910 121.928 179.363 H 17 16 3 2.070825 121.508 178.685 H 22 21 2 2.070375 121.751 178.323 H 25 7 2 2.110898 108.124 72.594 H 25 7 2 2.109395 108.190 191.804 H 25 7 2 2.109899 108.585 313.417 H 26 7 2 2.112652 110.796 158.952 H 26 7 2 2.121606 105.601 38.231 H 27 8 7 2.116819 106.923 100.765 H 27 8 7 2.115889 109.448 221.364 H 28 8 27 2.112806 110.629 325.787 H 28 8 27 2.121962 105.984 86.486 H 29 9 8 2.116363 106.763 258.096 H 29 9 8 2.116913 109.752 137.596 H 30 9 29 2.113815 106.046 123.439 H 30 9 29 2.103076 111.795 2.740 H 30 9 29 2.113853 106.445 242.259 ---------------------------- SLATER BASIS SET DIM= 209 ---------------------------- 0 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 1 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 2 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 3 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 4 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 5 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 6 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 7 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 8 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 9 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 10 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 11 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 12 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 13 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 14 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 15 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 16 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 17 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 18 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 19 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 20 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 21 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 22 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 23 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 24 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 25 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 26 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 27 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 28 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 29 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 30 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 31 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 32 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 33 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 34 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 35 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 36 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 37 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 38 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 39 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 40 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 41 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 42 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 43 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 44 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 45 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 46 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 47 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 48 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 49 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 50 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 51 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 52 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 53 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 54 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 55 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 56 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 57 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 58 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 59 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 60 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 61 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 62 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 63 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 64 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 ****STO-3G FIT TO SLATER BASIS FOLLOWS**** --------------------------- GAUSSIAN BASIS SET DIM= 209 --------------------------- 0 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 1 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 2 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 3 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 4 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 5 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 6 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 7 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 8 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 9 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 10 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 11 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 12 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 13 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 14 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 15 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 16 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 17 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 18 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 19 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 20 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 21 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 22 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 23 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 24 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 25 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 26 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 27 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 28 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 29 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 30 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 31 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 32 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 33 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 34 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 35 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 36 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 37 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 38 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 39 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 40 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 41 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 42 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 43 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 44 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 45 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 46 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 47 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 48 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 49 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 50 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 51 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 52 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 53 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 54 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 55 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 56 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 57 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 58 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 59 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 60 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 61 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 62 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 63 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 64 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 Checking for AutoStart: The File: orca-bafwub.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ------------------------------------------------------------------------------ ORCA NDO INTEGRAL CALCULATION ------------------------------------------------------------------------------ -------------- NDO PARAMETERS -------------- Gamma integral treatment ... Mataga-Nishimoto Nuclear repulsuion treatment ... Direct (ZA*ZB/RAB) Interaction factors: s-s (sigma) = 1.0000 s-p (sigma) = 1.0000 s-d (sigma) = 1.0000 p-p (sigma) = 1.2670 p-p(pi) = 0.5850 p-d (sigma) = 1.0000 p-d(pi) = 1.0000 d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 fGamma parameter for Mataga-Nishimoto gamma integrals: 1.2000 -------------------------- Parameters for Element H : -------------------------- One-electron parameters (in eV) U(s) = -13.060000 Beta(s) = 12.000000 Neff(s) = 1.000000 One-center electron repulsion parameters (in eV) G(s,s)= 12.850000 -------------------------- Parameters for Element C : -------------------------- One-electron parameters (in eV) U(s) = -50.870766 Beta(s) = 17.000000 Neff(s) = 2.000000 U(p) = -41.599980 Beta(p) = 17.000000 Neff(p) = 2.000000 One-center electron repulsion parameters (in eV) G(s,s)= 11.110000 G(s,p)= 11.110000 G(p,p) = 11.110000 Slater-Condon parameters (in eV) F2(p,p)= 4.5098 G1(s,p)= 6.8977 -------------------------- Parameters for Element O : -------------------------- One-electron parameters (in eV) U(s) = -90.023218 Beta(s) = 34.000000 Neff(s) = 2.000000 U(p) = -76.684970 Beta(p) = 34.000000 Neff(p) = 4.000000 One-center electron repulsion parameters (in eV) G(s,s)= 13.000000 G(s,p)= 13.000000 G(p,p) = 13.000000 Slater-Condon parameters (in eV) F2(p,p)= 6.9027 G1(s,p)= 11.8152 -------------------------- Parameters for Element F : -------------------------- One-electron parameters (in eV) U(s) = -111.319590 Beta(s) = 44.000000 Neff(s) = 2.000000 U(p) = -97.282029 Beta(p) = 44.000000 Neff(p) = 5.000000 One-center electron repulsion parameters (in eV) G(s,s)= 14.000000 G(s,p)= 14.000000 G(p,p) = 14.000000 Slater-Condon parameters (in eV) F2(p,p)= 8.5931 G1(s,p)= 14.4845 Number of atoms .... 65 Number of basis functions .... 209 Overlap integrals .... done One electron matrix .... done Nuclear repulsion .... done Integral list .... done Electron-electron repulsion .... done ENUC WAS= 0.000000000 ------------------------------------------------------------------------------ ORCA POINT-CHARGE CORRECTION ------------------------------------------------------------------------------ BaseName ... orca-bafwub Point charge file ... bafwub.txt Reading the GBW file ... done Reading the one-electron matrix ... done Reading the point charges ... done Number of point charges ... 1 Semiempirical point charge corr. ... S-parameter for H = 12.850000 Reading the nuclear-repulsion ... done Point charge - nucleus correction ... done The nuclear repulsion file was updated done Storing the one-electron matrix ... done ENUC IS = 4291.607464273 ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: ZDO-Hamiltonian Method .... INDO General Settings: Integral files IntName .... orca-bafwub Hartree-Fock type HFTyp .... RHF Total Charge Charge .... -3 Multiplicity Mult .... 1 Number of Electrons NEL .... 284 Basis Dimension Dim .... 209 Nuclear Repulsion ENuc .... 4291.6074642726 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # 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 .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Conventional Integral Buffer length BufferLength .... 8192 Integral index format IndFormat .... 0 Integral value format ValFormat .... 0 Integral Storage Thresh .... 1.000e-08 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.762e-01 Time for diagonalization ... 0.053 sec Time for construction of square roots ... 0.028 sec Total time needed ... 0.082 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca-bafwub.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) ------------------ INITIAL GUESS DONE ------------------ InCore treatment chosen: Memory dedicated ... 650 MB Memory needed ... 0 MB Number of tiny integrals ... 0 Number of small integrals ... 0 Number of regular integrals ... 22233 -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -90.34172381 -90.3417238054 0.000000 0.000000 0.000000 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -90.34172381 Eh -2458.32328 eV Components: Nuclear Repulsion : 4291.60746427 Eh 116780.57611 eV Electronic Energy : -4381.94918808 Eh -119238.89940 eV One Electron Energy: -8509.38839383 Eh -231552.23008 eV Two Electron Energy: 4127.43920575 Eh 112313.33069 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-06 Last MAX-Density change ... 6.1071e-08 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.3750e-09 Tolerance : 1.0000e-06 Last Orbital Gradient ... 9.4884e-10 Tolerance : 5.0000e-05 Last Orbital Rotation ... 8.9307e-08 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (orca-bafwub.gbw) **** **** DENSITY FILE WAS UPDATED (orca-bafwub.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (orca-bafwub.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -1.871391 -50.9231 1 2.0000 -1.868983 -50.8576 2 2.0000 -1.864178 -50.7269 3 2.0000 -1.860518 -50.6273 4 2.0000 -1.859953 -50.6119 5 2.0000 -1.858156 -50.5630 6 2.0000 -1.764558 -48.0161 7 2.0000 -1.694217 -46.1020 8 2.0000 -1.658576 -45.1322 9 2.0000 -1.653536 -44.9950 10 2.0000 -1.647246 -44.8238 11 2.0000 -1.611657 -43.8554 12 2.0000 -1.602092 -43.5951 13 2.0000 -1.599397 -43.5218 14 2.0000 -1.594775 -43.3960 15 2.0000 -1.593784 -43.3691 16 2.0000 -1.593212 -43.3535 17 2.0000 -1.592074 -43.3225 18 2.0000 -1.591736 -43.3133 19 2.0000 -1.588881 -43.2356 20 2.0000 -1.584716 -43.1223 21 2.0000 -1.583528 -43.0900 22 2.0000 -1.583159 -43.0800 23 2.0000 -1.583022 -43.0762 24 2.0000 -1.481509 -40.3139 25 2.0000 -1.480384 -40.2833 26 2.0000 -1.475004 -40.1369 27 2.0000 -1.283691 -34.9310 28 2.0000 -1.227050 -33.3897 29 2.0000 -1.225415 -33.3452 30 2.0000 -1.221632 -33.2423 31 2.0000 -1.169772 -31.8311 32 2.0000 -1.061253 -28.8782 33 2.0000 -1.052877 -28.6502 34 2.0000 -1.051236 -28.6056 35 2.0000 -1.048957 -28.5436 36 2.0000 -1.046487 -28.4764 37 2.0000 -0.991080 -26.9687 38 2.0000 -0.989725 -26.9318 39 2.0000 -0.988278 -26.8924 40 2.0000 -0.936877 -25.4937 41 2.0000 -0.921874 -25.0855 42 2.0000 -0.904442 -24.6111 43 2.0000 -0.902460 -24.5572 44 2.0000 -0.898136 -24.4395 45 2.0000 -0.891109 -24.2483 46 2.0000 -0.890519 -24.2323 47 2.0000 -0.888463 -24.1763 48 2.0000 -0.862916 -23.4811 49 2.0000 -0.859380 -23.3849 50 2.0000 -0.858667 -23.3655 51 2.0000 -0.856949 -23.3188 52 2.0000 -0.853742 -23.2315 53 2.0000 -0.853378 -23.2216 54 2.0000 -0.851850 -23.1800 55 2.0000 -0.851773 -23.1779 56 2.0000 -0.850925 -23.1548 57 2.0000 -0.846808 -23.0428 58 2.0000 -0.846566 -23.0362 59 2.0000 -0.844122 -22.9697 60 2.0000 -0.830294 -22.5935 61 2.0000 -0.810304 -22.0495 62 2.0000 -0.774098 -21.0643 63 2.0000 -0.762413 -20.7463 64 2.0000 -0.746003 -20.2998 65 2.0000 -0.742963 -20.2170 66 2.0000 -0.741045 -20.1649 67 2.0000 -0.737034 -20.0557 68 2.0000 -0.726044 -19.7567 69 2.0000 -0.724465 -19.7137 70 2.0000 -0.720550 -19.6072 71 2.0000 -0.708121 -19.2690 72 2.0000 -0.706604 -19.2277 73 2.0000 -0.703065 -19.1314 74 2.0000 -0.702620 -19.1193 75 2.0000 -0.700420 -19.0594 76 2.0000 -0.699171 -19.0254 77 2.0000 -0.698959 -19.0196 78 2.0000 -0.698024 -18.9942 79 2.0000 -0.695068 -18.9138 80 2.0000 -0.693052 -18.8589 81 2.0000 -0.692126 -18.8337 82 2.0000 -0.690861 -18.7993 83 2.0000 -0.689668 -18.7668 84 2.0000 -0.679893 -18.5008 85 2.0000 -0.676313 -18.4034 86 2.0000 -0.667482 -18.1631 87 2.0000 -0.664828 -18.0909 88 2.0000 -0.663463 -18.0537 89 2.0000 -0.662760 -18.0346 90 2.0000 -0.660555 -17.9746 91 2.0000 -0.659723 -17.9520 92 2.0000 -0.658905 -17.9297 93 2.0000 -0.658073 -17.9071 94 2.0000 -0.657813 -17.9000 95 2.0000 -0.657691 -17.8967 96 2.0000 -0.655113 -17.8265 97 2.0000 -0.654910 -17.8210 98 2.0000 -0.653751 -17.7895 99 2.0000 -0.653447 -17.7812 100 2.0000 -0.653055 -17.7705 101 2.0000 -0.652965 -17.7681 102 2.0000 -0.652678 -17.7603 103 2.0000 -0.651969 -17.7410 104 2.0000 -0.651367 -17.7246 105 2.0000 -0.650633 -17.7046 106 2.0000 -0.648921 -17.6580 107 2.0000 -0.633010 -17.2251 108 2.0000 -0.629686 -17.1346 109 2.0000 -0.627439 -17.0735 110 2.0000 -0.622835 -16.9482 111 2.0000 -0.606690 -16.5089 112 2.0000 -0.587200 -15.9785 113 2.0000 -0.581783 -15.8311 114 2.0000 -0.580387 -15.7931 115 2.0000 -0.578877 -15.7520 116 2.0000 -0.578127 -15.7316 117 2.0000 -0.575406 -15.6576 118 2.0000 -0.573615 -15.6089 119 2.0000 -0.571247 -15.5444 120 2.0000 -0.568137 -15.4598 121 2.0000 -0.559303 -15.2194 122 2.0000 -0.555057 -15.1039 123 2.0000 -0.549509 -14.9529 124 2.0000 -0.536502 -14.5990 125 2.0000 -0.519029 -14.1235 126 2.0000 -0.512417 -13.9436 127 2.0000 -0.506665 -13.7871 128 2.0000 -0.501733 -13.6529 129 2.0000 -0.491439 -13.3727 130 2.0000 -0.480098 -13.0641 131 2.0000 -0.473874 -12.8948 132 2.0000 -0.469446 -12.7743 133 2.0000 -0.461533 -12.5590 134 2.0000 -0.459522 -12.5042 135 2.0000 -0.458787 -12.4842 136 2.0000 -0.403060 -10.9678 137 2.0000 -0.402475 -10.9519 138 2.0000 -0.396264 -10.7829 139 2.0000 -0.366954 -9.9853 140 2.0000 -0.365663 -9.9502 141 2.0000 -0.363295 -9.8858 142 0.0000 -0.058420 -1.5897 143 0.0000 -0.057073 -1.5530 144 0.0000 -0.054718 -1.4890 145 0.0000 0.014484 0.3941 146 0.0000 0.015792 0.4297 147 0.0000 0.018436 0.5017 148 0.0000 0.029668 0.8073 149 0.0000 0.031276 0.8511 150 0.0000 0.032288 0.8786 151 0.0000 0.038273 1.0415 152 0.0000 0.039576 1.0769 153 0.0000 0.041520 1.1298 154 0.0000 0.076583 2.0839 155 0.0000 0.085376 2.3232 156 0.0000 0.101906 2.7730 157 0.0000 0.103165 2.8073 158 0.0000 0.104694 2.8489 159 0.0000 0.105570 2.8727 160 0.0000 0.112150 3.0518 161 0.0000 0.117670 3.2020 162 0.0000 0.122804 3.3417 163 0.0000 0.161529 4.3954 164 0.0000 0.162903 4.4328 165 0.0000 0.165382 4.5003 166 0.0000 0.202274 5.5042 167 0.0000 0.204693 5.5700 168 0.0000 0.205868 5.6019 169 0.0000 0.207377 5.6430 170 0.0000 0.209515 5.7012 171 0.0000 0.209700 5.7062 172 0.0000 0.211824 5.7640 173 0.0000 0.213772 5.8170 174 0.0000 0.220120 5.9898 175 0.0000 0.222806 6.0629 176 0.0000 0.226216 6.1556 177 0.0000 0.230465 6.2713 178 0.0000 0.233694 6.3591 179 0.0000 0.239488 6.5168 180 0.0000 0.246171 6.6987 181 0.0000 0.248652 6.7662 182 0.0000 0.250918 6.8278 183 0.0000 0.253806 6.9064 184 0.0000 0.255462 6.9515 185 0.0000 0.255919 6.9639 186 0.0000 0.256429 6.9778 187 0.0000 0.257014 6.9937 188 0.0000 0.258297 7.0286 189 0.0000 0.258313 7.0290 190 0.0000 0.260083 7.0772 191 0.0000 0.260217 7.0809 192 0.0000 0.260415 7.0863 193 0.0000 0.262559 7.1446 194 0.0000 0.305409 8.3106 195 0.0000 0.306800 8.3485 196 0.0000 0.309350 8.4178 197 0.0000 0.326299 8.8791 198 0.0000 0.344706 9.3799 199 0.0000 0.365109 9.9351 200 0.0000 0.366029 9.9601 201 0.0000 0.369763 10.0618 202 0.0000 0.370075 10.0703 203 0.0000 0.394795 10.7429 204 0.0000 0.396726 10.7955 205 0.0000 0.400404 10.8955 206 0.0000 0.421532 11.4705 207 0.0000 0.422518 11.4973 208 0.0000 0.423332 11.5194 ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -1.87139 -1.86898 -1.86418 -1.86052 -1.85995 -1.85816 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0O 1-2s -0.008034 -0.100033 0.002761 -0.004036 0.010899 0.000184 0O 1-2pz 0.000906 0.010380 -0.000366 -0.000413 0.001226 0.000114 0O 1-2px -0.002884 -0.040582 0.001657 -0.003117 0.008806 -0.000010 0O 1-2py 0.001078 0.017025 -0.000210 -0.000369 0.001794 -0.000070 1O 1-2s -0.099163 0.006045 0.001048 -0.003503 -0.000802 -0.000254 1O 1-2pz 0.010443 -0.000625 -0.000168 -0.002862 -0.000801 -0.000124 1O 1-2px 0.037559 -0.002747 -0.000612 0.001474 0.000374 0.000097 1O 1-2py -0.022345 0.001570 0.000627 -0.006287 -0.001759 -0.000101 2O 1-2s -0.004880 -0.052919 -0.001230 0.025642 -0.083447 -0.002064 2O 1-2pz 0.000712 0.006848 -0.000157 -0.005180 0.016358 0.000597 2O 1-2px -0.001617 -0.019178 -0.000219 0.007587 -0.025574 -0.000627 2O 1-2py 0.000811 0.010645 0.000296 -0.007288 0.025133 0.000711 3O 1-2s -0.003982 -0.002772 -0.076879 0.001539 0.003685 -0.064139 3O 1-2pz -0.000707 -0.000885 -0.023920 -0.000102 0.000980 -0.019513 3O 1-2px 0.000495 0.000184 0.010859 -0.000587 -0.000941 0.017679 3O 1-2py 0.000553 0.000802 0.021680 -0.000142 -0.000918 0.017299 4O 1-2s -0.046411 0.000850 -0.002174 0.088277 0.025383 0.003598 4O 1-2pz 0.006096 0.000101 0.000172 -0.019434 -0.005511 -0.001145 4O 1-2px 0.017171 -0.000682 0.000785 -0.035512 -0.010688 -0.001546 4O 1-2py -0.008247 0.000304 -0.000076 0.006413 0.001834 0.000269 5O 1-2s -0.002887 -0.006170 -0.092394 -0.003745 -0.001275 0.039392 5O 1-2pz -0.000831 -0.001182 -0.029950 -0.001430 -0.000071 0.014662 5O 1-2px 0.000338 -0.000043 0.006674 0.000006 -0.000244 0.003613 5O 1-2py 0.000617 0.001461 0.027934 0.001220 0.000446 -0.014369 6O 1-2s -0.018396 -0.005597 -0.011575 -0.003853 0.000206 0.000485 6O 1-2pz -0.002101 -0.000408 -0.003317 -0.000574 -0.000026 0.000184 6O 1-2px 0.000141 -0.000566 0.000248 0.000063 0.000110 0.000149 6O 1-2py -0.005260 -0.001437 -0.000223 -0.001049 0.000024 -0.000025 7O 1-2s -0.017423 -0.022736 -0.001979 -0.000167 0.003131 0.000185 7O 1-2pz -0.000816 0.002124 -0.000509 -0.001082 -0.000156 -0.000000 7O 1-2px -0.001469 -0.004893 -0.000079 0.000043 0.000907 0.000025 7O 1-2py -0.003760 -0.003659 -0.000460 -0.000322 0.000559 0.000032 8O 1-2s -0.011722 -0.017802 -0.000426 0.016621 -0.005197 0.000374 8O 1-2pz 0.002315 0.003005 0.000091 -0.004826 0.001726 -0.000105 8O 1-2px -0.000200 -0.002408 0.000009 -0.000786 -0.000540 -0.000054 8O 1-2py -0.001442 -0.002034 -0.000040 -0.000148 0.001214 0.000037 9C 1-2s -0.007653 -0.019345 -0.405912 -0.022898 -0.006878 0.303557 9C 1-2pz -0.000898 -0.002155 -0.053955 -0.003221 -0.000805 0.043124 9C 1-2px -0.001415 -0.003953 -0.081854 -0.004889 -0.001602 0.067711 9C 1-2py 0.000834 0.002290 0.053369 0.003147 0.000963 -0.043080 10C 1-2s -0.004018 -0.008373 -0.162704 -0.007535 -0.001789 0.084946 10C 1-2pz -0.000096 -0.000384 -0.018391 -0.001451 -0.000252 0.020850 10C 1-2px -0.000617 -0.002444 -0.043684 -0.003118 -0.001464 0.048800 10C 1-2py -0.000068 0.000526 0.017922 0.001389 0.000514 -0.021991 11C 1-2s -0.002935 -0.004163 -0.099363 -0.001981 0.001719 -0.014643 11C 1-2pz 0.000469 0.000444 0.009510 -0.000222 -0.000427 0.009697 11C 1-2px -0.000059 -0.001049 -0.011230 -0.002170 -0.001847 0.047936 11C 1-2py -0.000535 -0.000359 -0.008509 0.000319 0.000570 -0.012607 12C 1-2s -0.004831 -0.004270 -0.131331 0.001976 0.006824 -0.128315 12C 1-2pz 0.000288 0.000026 -0.002000 -0.000229 0.000157 -0.004344 12C 1-2px 0.000888 0.000354 0.031975 -0.001816 -0.003327 0.069566 12C 1-2py -0.000502 -0.000134 -0.002748 0.000253 0.000209 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