Entering Gaussian System, Link 0=g09 Initial command: /global/apps/gaussian/09.d01/l1.exe "/global/work/lluisas/4117860.stallo-adm.uit.no/Gau-31125.inp" -scrdir="/global/work/lluisas/4117860.stallo-adm.uit.no/" Entering Link 1 = /global/apps/gaussian/09.d01/l1.exe PID= 31127. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Mar-2017 ****************************************** %LindaWorkers=cib11-9 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/12/H-iPr-12-tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cib11-9.ibnet'" Will use up to 1 processors via Linda. ---------------------------------------------------------------------- #p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M 06/genecp scf=(maxcyc=400,XQC) int=ultrafine ---------------------------------------------------------------------- 1/38=1,112=373150,113=30000/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,72=20,74=-54,75=-5/1,2,3; 4//1; 5/5=2,7=400,8=3,13=1,38=5,53=20/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Fri Mar 10 15:19:50 2017, MaxMem= 2097152000 cpu: 1.8 (Enter /global/apps/gaussian/09.d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe -0.44584 -0.57623 -0.03315 H -0.9607 -1.88579 0.68 P -2.43148 0.35072 0.12341 P 1.65139 -1.19984 0.13602 O -0.85025 -1.68893 -2.65851 O 1.05431 2.96386 1.56832 N -0.15199 0.23357 1.87894 H 0.18498 1.1832 1.68279 N 2.58329 3.15955 -0.1304 C -0.68541 -1.23545 -1.58635 C -2.41925 1.11555 1.8195 H -2.116 2.1669 1.70552 H -3.41027 1.10961 2.29142 C -1.39341 0.37833 2.65763 H -1.1903 0.91857 3.59753 H -1.74125 -0.63063 2.9178 C 0.90421 -0.43373 2.65832 H 0.52606 -1.42262 2.95179 H 1.11049 0.13571 3.58036 C 2.15292 -0.55408 1.80709 H 2.9152 -1.17949 2.28989 H 2.59231 0.44384 1.65586 C -4.01531 -0.63954 0.11879 H -4.82657 0.09136 0.26333 C -4.05981 -1.63731 1.26887 H -5.00595 -2.19493 1.23819 H -3.99629 -1.15563 2.25245 H -3.23909 -2.36303 1.19266 C -4.21397 -1.36057 -1.20818 H -3.4133 -2.09344 -1.37574 H -4.23165 -0.67936 -2.06761 H -5.16608 -1.90867 -1.20279 C -2.78309 1.84404 -0.95071 H -2.05332 2.56516 -0.54561 C -2.43643 1.6314 -2.41898 H -3.09121 0.89153 -2.89785 H -1.39912 1.29539 -2.54114 H -2.55532 2.57499 -2.96957 C -4.18013 2.4296 -0.78843 H -4.24217 3.39923 -1.30141 H -4.45105 2.596 0.26238 H -4.94519 1.78075 -1.23617 C 2.18408 -2.99001 0.19303 H 3.27744 -2.97619 0.32683 C 1.56494 -3.72501 1.37478 H 0.46872 -3.71813 1.30944 H 1.85112 -3.29416 2.34234 H 1.89464 -4.77294 1.37252 C 1.8417 -3.70828 -1.10581 H 2.17506 -4.75413 -1.05934 H 2.31256 -3.25255 -1.98515 H 0.75588 -3.71472 -1.27153 C 2.9017 -0.35288 -0.9682 H 2.79839 0.68645 -0.61428 C 4.34329 -0.79896 -0.75892 H 4.51789 -1.80348 -1.16824 H 4.63687 -0.81022 0.29915 H 5.02802 -0.11699 -1.28412 C 2.5293 -0.36445 -2.44536 H 3.26341 0.21837 -3.02021 H 1.54059 0.07828 -2.61702 H 2.52591 -1.37841 -2.86571 C 1.33702 3.11008 0.37666 H 0.55865 3.22154 -0.40098 H 0.08166 0.79164 -0.60917 C 3.75477 3.07482 0.71709 H 4.39475 3.95234 0.55994 H 3.44595 3.0373 1.76413 H 4.33924 2.17472 0.4772 C 2.81457 3.30717 -1.55239 H 3.48204 2.5101 -1.90854 H 1.86626 3.2305 -2.09461 H 3.28214 4.27521 -1.77524 NAtoms= 73 NQM= 73 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 56 1 31 31 16 16 14 1 14 12 AtmWgt= 55.9349393 1.0078250 30.9737634 30.9737634 15.9949146 15.9949146 14.0030740 1.0078250 14.0030740 12.0000000 NucSpn= 0 1 1 1 0 0 2 1 2 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 NMagM= 0.0000000 2.7928460 1.1316000 1.1316000 0.0000000 0.0000000 0.4037610 2.7928460 0.4037610 0.0000000 AtZNuc= 26.0000000 1.0000000 15.0000000 15.0000000 8.0000000 8.0000000 7.0000000 1.0000000 7.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 1 1 12 1 1 12 1 1 12 AtmWgt= 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 NucSpn= 0 1 1 0 1 1 0 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 70 IAtWgt= 1 1 12 1 1 12 1 1 1 12 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 1 0 1 1 0 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 71 72 73 IAtWgt= 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 Leave Link 101 at Fri Mar 10 15:19:50 2017, MaxMem= 2097152000 cpu: 1.6 (Enter /global/apps/gaussian/09.d01/l202.exe) Stoichiometry C20H46FeN2O2P2 Framework group C1[X(C20H46FeN2O2P2)] Deg. of freedom 213 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 26 0 -0.445838 -0.576232 -0.033153 2 1 0 -0.960696 -1.885793 0.679999 3 15 0 -2.431477 0.350718 0.123411 4 15 0 1.651385 -1.199840 0.136020 5 8 0 -0.850248 -1.688926 -2.658512 6 8 0 1.054314 2.963863 1.568321 7 7 0 -0.151988 0.233572 1.878943 8 1 0 0.184983 1.183204 1.682786 9 7 0 2.583293 3.159554 -0.130401 10 6 0 -0.685412 -1.235450 -1.586348 11 6 0 -2.419251 1.115546 1.819501 12 1 0 -2.116003 2.166902 1.705520 13 1 0 -3.410272 1.109606 2.291419 14 6 0 -1.393411 0.378331 2.657626 15 1 0 -1.190302 0.918569 3.597529 16 1 0 -1.741245 -0.630626 2.917799 17 6 0 0.904211 -0.433733 2.658320 18 1 0 0.526062 -1.422617 2.951792 19 1 0 1.110490 0.135707 3.580361 20 6 0 2.152924 -0.554082 1.807093 21 1 0 2.915199 -1.179492 2.289890 22 1 0 2.592310 0.443840 1.655861 23 6 0 -4.015307 -0.639544 0.118794 24 1 0 -4.826569 0.091358 0.263329 25 6 0 -4.059813 -1.637310 1.268869 26 1 0 -5.005947 -2.194931 1.238189 27 1 0 -3.996289 -1.155625 2.252453 28 1 0 -3.239086 -2.363025 1.192661 29 6 0 -4.213974 -1.360570 -1.208183 30 1 0 -3.413299 -2.093440 -1.375742 31 1 0 -4.231653 -0.679355 -2.067606 32 1 0 -5.166081 -1.908670 -1.202791 33 6 0 -2.783087 1.844041 -0.950705 34 1 0 -2.053318 2.565161 -0.545614 35 6 0 -2.436427 1.631400 -2.418975 36 1 0 -3.091209 0.891525 -2.897847 37 1 0 -1.399116 1.295385 -2.541138 38 1 0 -2.555323 2.574988 -2.969571 39 6 0 -4.180135 2.429601 -0.788427 40 1 0 -4.242172 3.399232 -1.301407 41 1 0 -4.451046 2.595998 0.262378 42 1 0 -4.945188 1.780751 -1.236167 43 6 0 2.184078 -2.990012 0.193032 44 1 0 3.277440 -2.976191 0.326828 45 6 0 1.564938 -3.725008 1.374783 46 1 0 0.468719 -3.718128 1.309441 47 1 0 1.851120 -3.294160 2.342338 48 1 0 1.894641 -4.772944 1.372518 49 6 0 1.841699 -3.708284 -1.105806 50 1 0 2.175057 -4.754134 -1.059344 51 1 0 2.312559 -3.252548 -1.985151 52 1 0 0.755883 -3.714723 -1.271533 53 6 0 2.901698 -0.352878 -0.968196 54 1 0 2.798391 0.686447 -0.614283 55 6 0 4.343289 -0.798957 -0.758920 56 1 0 4.517887 -1.803478 -1.168235 57 1 0 4.636868 -0.810220 0.299148 58 1 0 5.028020 -0.116986 -1.284118 59 6 0 2.529304 -0.364447 -2.445359 60 1 0 3.263407 0.218365 -3.020214 61 1 0 1.540585 0.078276 -2.617020 62 1 0 2.525908 -1.378410 -2.865706 63 6 0 1.337022 3.110084 0.376661 64 1 0 0.558648 3.221537 -0.400981 65 1 0 0.081658 0.791643 -0.609169 66 6 0 3.754770 3.074823 0.717089 67 1 0 4.394745 3.952337 0.559935 68 1 0 3.445952 3.037300 1.764130 69 1 0 4.339235 2.174721 0.477195 70 6 0 2.814567 3.307172 -1.552389 71 1 0 3.482042 2.510095 -1.908537 72 1 0 1.866260 3.230501 -2.094607 73 1 0 3.282135 4.275207 -1.775243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1910360 0.1345814 0.1116032 Leave Link 202 at Fri Mar 10 15:19:50 2017, MaxMem= 2097152000 cpu: 0.2 (Enter /global/apps/gaussian/09.d01/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 S 1 1.00 Exponent= 6.4220000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.8260000000D+00 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 7.1350000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 1.0210000000D-01 Coefficients= 1.0000000000D+00 S 1 1.00 Exponent= 3.6300000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 1.9480000000D+01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.3890000000D+00 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.7950000000D-01 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 7.4000000000D-02 Coefficients= 1.0000000000D+00 P 1 1.00 Exponent= 2.2000000000D-02 Coefficients= 1.0000000000D+00 D 3 1.00 Exponent= 3.7080000000D+01 Coefficients= 3.2900000000D-02 Exponent= 1.0100000000D+01 Coefficients= 1.7874180000D-01 Exponent= 3.2200000000D+00 Coefficients= 4.4876570000D-01 D 1 1.00 Exponent= 9.6280000000D-01 Coefficients= 1.0000000000D+00 D 1 1.00 Exponent= 2.2620000000D-01 Coefficients= 1.0000000000D+00 F 1 1.00 Exponent= 2.4620000000D+00 Coefficients= 1.0000000000D+00 **** Centers: 10 11 14 17 20 23 25 29 33 35 Centers: 39 43 45 49 53 55 59 63 66 70 Centers: 2 8 12 13 15 16 18 19 21 22 Centers: 24 26 27 28 30 31 32 34 36 37 Centers: 38 40 41 42 44 46 47 48 50 51 Centers: 52 54 56 57 58 60 61 62 64 65 Centers: 67 68 69 71 72 73 5 6 3 4 Centers: 7 9 6-311+G** **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 26 16 D and up 1 392.6149787 -10.00000000 0.00000000 2 71.1756979 -63.26675180 0.00000000 2 17.7320281 -10.96133380 0.00000000 S - D 0 126.0571895 3.00000000 0.00000000 1 138.1264251 18.17291370 0.00000000 2 54.2098858 339.12311640 0.00000000 2 9.2837966 317.10680120 0.00000000 2 8.6289082 -207.34216490 0.00000000 P - D 0 83.1759490 5.00000000 0.00000000 1 106.0559938 5.95359300 0.00000000 2 42.8284937 294.26655270 0.00000000 2 8.7701805 154.42446350 0.00000000 2 8.0397818 -95.31642490 0.00000000 2 1 No pseudopotential on this center. 3 15 No pseudopotential on this center. 4 15 No pseudopotential on this center. 5 8 No pseudopotential on this center. 6 8 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 6 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 6 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 6 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 1 No pseudopotential on this center. 73 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 938 symmetry adapted cartesian basis functions of A symmetry. There are 906 symmetry adapted basis functions of A symmetry. 906 basis functions, 1392 primitive gaussians, 938 cartesian basis functions 121 alpha electrons 121 beta electrons nuclear repulsion energy 3780.8121965985 Hartrees. IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 73 NActive= 73 NUniq= 73 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 73. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 73 GePol: Total number of spheres = 73 GePol: Number of exposed spheres = 72 ( 98.63%) GePol: Number of points = 4782 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.78D-11 GePol: Maximum weight of points = 0.20615 GePol: Number of points with low weight = 334 GePol: Fraction of low-weight points (<1% of avg) = 6.98% GePol: Cavity surface area = 515.099 Ang**2 GePol: Cavity volume = 519.175 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0074523209 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 3780.8047442775 Hartrees. Leave Link 301 at Fri Mar 10 15:19:50 2017, MaxMem= 2097152000 cpu: 3.6 (Enter /global/apps/gaussian/09.d01/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 67896 NPrTT= 213501 LenC2= 58708 LenP2D= 122949. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 906 RedAO= T EigKep= 1.27D-06 NBF= 906 NBsUse= 906 1.00D-06 EigRej= -1.00D+00 NBFU= 906 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 930 931 931 931 931 MxSgAt= 73 MxSgA2= 73. Leave Link 302 at Fri Mar 10 15:19:54 2017, MaxMem= 2097152000 cpu: 54.6 (Enter /global/apps/gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Fri Mar 10 15:19:54 2017, MaxMem= 2097152000 cpu: 3.1 (Enter /global/apps/gaussian/09.d01/l401.exe) ExpMin= 2.20D-02 ExpMax= 7.75D+04 ExpMxC= 2.65D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -1855.40364745341 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Fri Mar 10 15:20:06 2017, MaxMem= 2097152000 cpu: 181.2 (Enter /global/apps/gaussian/09.d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 2680138 IEndB= 2680138 NGot= 2097152000 MDV= 2095369285 LenX= 2095369285 LenY= 2094488503 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 Inv3: Mode=1 IEnd= 68602572. Iteration 1 A*A^-1 deviation from unit magnitude is 1.21D-14 for 2107. Iteration 1 A*A^-1 deviation from orthogonality is 9.99D-15 for 3883 3550. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 4599. Iteration 1 A^-1*A deviation from orthogonality is 5.82D-11 for 2578 2551. E= -1854.62110813005 DIIS: error= 1.83D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1854.62110813005 IErMin= 1 ErrMin= 1.83D-02 ErrMax= 1.83D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D+00 BMatP= 1.00D+00 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.179 Goal= None Shift= 0.000 GapD= 0.179 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.93D-02 MaxDP=1.03D+01 OVMax= 2.79D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.38D-02 CP: 8.99D-01 E= -1854.92497465645 Delta-E= -0.303866526393 Rises=F Damp=T DIIS: error= 1.30D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1854.92497465645 IErMin= 2 ErrMin= 1.30D-02 ErrMax= 1.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-01 BMatP= 1.00D+00 IDIUse=3 WtCom= 8.70D-01 WtEn= 1.30D-01 Coeff-Com: -0.390D+00 0.139D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.339D+00 0.134D+01 Gap= 0.280 Goal= None Shift= 0.000 RMSDP=1.92D-02 MaxDP=5.66D+00 DE=-3.04D-01 OVMax= 2.95D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 1.54D-02 CP: 7.37D-01 4.55D-01 E= -1853.37102114711 Delta-E= 1.553953509338 Rises=F Damp=F DIIS: error= 9.93D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -1854.92497465645 IErMin= 2 ErrMin= 1.30D-02 ErrMax= 9.93D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D+00 BMatP= 3.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.813D+00 0.187D+00 Coeff: 0.000D+00 0.813D+00 0.187D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=3.25D-02 MaxDP=3.61D+00 DE= 1.55D+00 OVMax= 5.10D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-02 CP: 5.01D-01 2.43D+00 5.85D-01 E= -1853.89307812502 Delta-E= -0.522056977907 Rises=F Damp=F DIIS: error= 9.43D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -1854.92497465645 IErMin= 2 ErrMin= 1.30D-02 ErrMax= 9.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D+00 BMatP= 3.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 2 forward-backward iterations Coeff-En: 0.118D+00 0.000D+00 0.399D+00 0.483D+00 Coeff: 0.118D+00 0.000D+00 0.399D+00 0.483D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.01D-02 MaxDP=3.78D+00 DE=-5.22D-01 OVMax= 3.22D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 3.65D-03 CP: 6.29D-01 4.20D-01 8.60D-01 2.55D-01 E= -1855.49799208255 Delta-E= -1.604913957531 Rises=F Damp=F DIIS: error= 1.07D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1855.49799208255 IErMin= 5 ErrMin= 1.07D-02 ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-02 BMatP= 3.50D-01 IDIUse=3 WtCom= 8.93D-01 WtEn= 1.07D-01 Coeff-Com: -0.321D+00 0.446D+00 0.326D-01 0.444D-01 0.798D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.692D-01 0.931D+00 Coeff: -0.286D+00 0.398D+00 0.291D-01 0.470D-01 0.812D+00 Gap= 0.152 Goal= None Shift= 0.000 RMSDP=7.27D-03 MaxDP=2.25D+00 DE=-1.60D+00 OVMax= 6.64D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 2.36D-03 CP: 5.15D-01 5.84D-01 9.73D-01 3.19D-01 1.08D+00 E= -1855.53237670967 Delta-E= -0.034384627123 Rises=F Damp=F DIIS: error= 9.34D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1855.53237670967 IErMin= 6 ErrMin= 9.34D-03 ErrMax= 9.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-02 BMatP= 7.10D-02 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.34D-02 Coeff-Com: -0.246D+00 0.323D+00 0.123D-01-0.207D-01 0.522D+00 0.409D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.317D+00 0.683D+00 Coeff: -0.223D+00 0.293D+00 0.112D-01-0.188D-01 0.503D+00 0.435D+00 Gap= 0.161 Goal= None Shift= 0.000 RMSDP=1.44D-03 MaxDP=3.71D-01 DE=-3.44D-02 OVMax= 4.06D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 5.16D-04 CP: 5.35D-01 5.58D-01 9.88D-01 3.11D-01 1.13D+00 CP: 7.52D-01 E= -1855.55605020233 Delta-E= -0.023673492658 Rises=F Damp=F DIIS: error= 1.44D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1855.55605020233 IErMin= 7 ErrMin= 1.44D-03 ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 3.69D-02 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: -0.787D-01 0.100D+00 0.563D-02-0.186D-01 0.179D+00 0.219D+00 Coeff-Com: 0.594D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.776D-01 0.990D-01 0.555D-02-0.183D-01 0.176D+00 0.216D+00 Coeff: 0.600D+00 Gap= 0.163 Goal= None Shift= 0.000 RMSDP=7.07D-04 MaxDP=1.37D-01 DE=-2.37D-02 OVMax= 8.76D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.46D-04 CP: 5.37D-01 5.30D-01 9.63D-01 2.93D-01 1.14D+00 CP: 6.63D-01 8.72D-01 E= -1855.55690787002 Delta-E= -0.000857667696 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1855.55690787002 IErMin= 8 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-05 BMatP= 1.31D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: -0.188D-01 0.250D-01 0.252D-02-0.840D-02 0.390D-01 0.644D-01 Coeff-Com: 0.293D+00 0.604D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.188D-01 0.249D-01 0.251D-02-0.837D-02 0.389D-01 0.642D-01 Coeff: 0.292D+00 0.605D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.56D-04 MaxDP=7.62D-02 DE=-8.58D-04 OVMax= 2.35D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-04 CP: 5.36D-01 5.24D-01 9.55D-01 2.86D-01 1.15D+00 CP: 6.56D-01 7.86D-01 1.39D+00 E= -1855.55696462888 Delta-E= -0.000056758860 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1855.55696462888 IErMin= 9 ErrMin= 8.23D-05 ErrMax= 8.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-06 BMatP= 7.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.672D-02-0.911D-02-0.307D-03 0.372D-03-0.138D-01-0.149D-01 Coeff-Com: -0.127D-01 0.237D+00 0.806D+00 Coeff: 0.672D-02-0.911D-02-0.307D-03 0.372D-03-0.138D-01-0.149D-01 Coeff: -0.127D-01 0.237D+00 0.806D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=9.02D-05 MaxDP=2.54D-02 DE=-5.68D-05 OVMax= 1.34D-03 Cycle 10 Pass 1 IDiag 1: RMSU= 4.31D-05 CP: 5.35D-01 5.22D-01 9.53D-01 2.86D-01 1.16D+00 CP: 6.46D-01 8.04D-01 1.50D+00 1.20D+00 E= -1855.55697116975 Delta-E= -0.000006540869 Rises=F Damp=F DIIS: error= 7.00D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1855.55697116975 IErMin=10 ErrMin= 7.00D-05 ErrMax= 7.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-06 BMatP= 6.19D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-02-0.551D-02-0.521D-03 0.953D-03-0.929D-02-0.118D-01 Coeff-Com: -0.349D-01 0.561D-01 0.429D+00 0.572D+00 Coeff: 0.419D-02-0.551D-02-0.521D-03 0.953D-03-0.929D-02-0.118D-01 Coeff: -0.349D-01 0.561D-01 0.429D+00 0.572D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.77D-05 MaxDP=2.66D-03 DE=-6.54D-06 OVMax= 2.59D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.18D-05 CP: 5.35D-01 5.22D-01 9.54D-01 2.85D-01 1.16D+00 CP: 6.49D-01 8.04D-01 1.50D+00 1.24D+00 1.00D+00 E= -1855.55697274400 Delta-E= -0.000001574251 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1855.55697274400 IErMin=11 ErrMin= 4.20D-05 ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 2.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.414D-03-0.294D-03 0.300D-03-0.104D-02-0.945D-03 Coeff-Com: -0.728D-02-0.228D-02 0.815D-01 0.239D+00 0.692D+00 Coeff: 0.343D-03-0.414D-03-0.294D-03 0.300D-03-0.104D-02-0.945D-03 Coeff: -0.728D-02-0.228D-02 0.815D-01 0.239D+00 0.692D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=4.29D-03 DE=-1.57D-06 OVMax= 8.72D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.68D-06 CP: 5.35D-01 5.22D-01 9.54D-01 2.85D-01 1.16D+00 CP: 6.50D-01 8.04D-01 1.48D+00 1.23D+00 9.67D-01 CP: 1.24D+00 E= -1855.55697297763 Delta-E= -0.000000233629 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1855.55697297763 IErMin=12 ErrMin= 3.32D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 1.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.264D-03 0.376D-03-0.143D-03 0.108D-03 0.585D-03 0.154D-02 Coeff-Com: 0.452D-02-0.769D-02-0.386D-01-0.170D-01 0.247D+00 0.809D+00 Coeff: -0.264D-03 0.376D-03-0.143D-03 0.108D-03 0.585D-03 0.154D-02 Coeff: 0.452D-02-0.769D-02-0.386D-01-0.170D-01 0.247D+00 0.809D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=6.41D-04 DE=-2.34D-07 OVMax= 1.03D-04 Cycle 13 Pass 1 IDiag 1: RMSU= 1.59D-06 CP: 5.35D-01 5.22D-01 9.54D-01 2.85D-01 1.16D+00 CP: 6.51D-01 8.04D-01 1.49D+00 1.24D+00 9.59D-01 CP: 1.19D+00 1.06D+00 E= -1855.55697317670 Delta-E= -0.000000199070 Rises=F Damp=F DIIS: error= 1.50D-05 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1855.55697317670 IErMin=13 ErrMin= 1.50D-05 ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-07 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-03 0.203D-03-0.710D-04 0.586D-04 0.416D-03 0.108D-02 Coeff-Com: 0.419D-02-0.310D-02-0.328D-01-0.440D-01 0.419D-01 0.401D+00 Coeff-Com: 0.632D+00 Coeff: -0.146D-03 0.203D-03-0.710D-04 0.586D-04 0.416D-03 0.108D-02 Coeff: 0.419D-02-0.310D-02-0.328D-01-0.440D-01 0.419D-01 0.401D+00 Coeff: 0.632D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=5.83D-04 DE=-1.99D-07 OVMax= 3.91D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 5.24D-07 CP: 5.35D-01 5.22D-01 9.54D-01 2.85D-01 1.16D+00 CP: 6.51D-01 8.04D-01 1.49D+00 1.24D+00 9.55D-01 CP: 1.18D+00 1.07D+00 1.05D+00 E= -1855.55697321839 Delta-E= -0.000000041685 Rises=F Damp=F DIIS: error= 6.51D-06 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1855.55697321839 IErMin=14 ErrMin= 6.51D-06 ErrMax= 6.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 1.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.265D-04 0.386D-04-0.136D-04 0.142D-04 0.782D-04 0.188D-03 Coeff-Com: 0.808D-03 0.502D-03-0.474D-02-0.866D-02-0.188D-01-0.526D-01 Coeff-Com: 0.122D+00 0.961D+00 Coeff: -0.265D-04 0.386D-04-0.136D-04 0.142D-04 0.782D-04 0.188D-03 Coeff: 0.808D-03 0.502D-03-0.474D-02-0.866D-02-0.188D-01-0.526D-01 Coeff: 0.122D+00 0.961D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=7.42D-07 MaxDP=2.07D-04 DE=-4.17D-08 OVMax= 1.92D-05 Cycle 15 Pass 1 IDiag 1: RMSU= 2.08D-07 CP: 5.35D-01 5.22D-01 9.54D-01 2.85D-01 1.16D+00 CP: 6.51D-01 8.04D-01 1.49D+00 1.24D+00 9.57D-01 CP: 1.19D+00 1.07D+00 9.99D-01 9.51D-01 E= -1855.55697322584 Delta-E= -0.000000007452 Rises=F Damp=F DIIS: error= 8.30D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -1855.55697322584 IErMin=15 ErrMin= 8.30D-07 ErrMax= 8.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-10 BMatP= 1.70D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-04 0.145D-04-0.138D-05 0.991D-06 0.191D-04 0.185D-04 Coeff-Com: 0.365D-04 0.478D-03 0.731D-03 0.149D-02-0.660D-02-0.619D-01 Coeff-Com: -0.207D-01 0.429D+00 0.658D+00 Coeff: -0.104D-04 0.145D-04-0.138D-05 0.991D-06 0.191D-04 0.185D-04 Coeff: 0.365D-04 0.478D-03 0.731D-03 0.149D-02-0.660D-02-0.619D-01 Coeff: -0.207D-01 0.429D+00 0.658D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.96D-07 MaxDP=5.82D-05 DE=-7.45D-09 OVMax= 2.85D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 6.95D-08 CP: 5.35D-01 5.22D-01 9.54D-01 2.85D-01 1.16D+00 CP: 6.51D-01 8.04D-01 1.49D+00 1.24D+00 9.59D-01 CP: 1.19D+00 1.07D+00 9.86D-01 8.72D-01 1.05D+00 E= -1855.55697322593 Delta-E= -0.000000000095 Rises=F Damp=F DIIS: error= 3.99D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1855.55697322593 IErMin=16 ErrMin= 3.99D-07 ErrMax= 3.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.60D-11 BMatP= 3.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-05 0.573D-05 0.110D-06-0.559D-06 0.408D-05-0.551D-05 Coeff-Com: -0.548D-04 0.208D-03 0.848D-03 0.191D-02-0.670D-03-0.306D-01 Coeff-Com: -0.255D-01 0.155D+00 0.410D+00 0.488D+00 Coeff: -0.435D-05 0.573D-05 0.110D-06-0.559D-06 0.408D-05-0.551D-05 Coeff: -0.548D-04 0.208D-03 0.848D-03 0.191D-02-0.670D-03-0.306D-01 Coeff: -0.255D-01 0.155D+00 0.410D+00 0.488D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=4.61D-08 MaxDP=1.16D-05 DE=-9.46D-11 OVMax= 8.29D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 2.28D-08 CP: 5.35D-01 5.22D-01 9.54D-01 2.85D-01 1.16D+00 CP: 6.51D-01 8.04D-01 1.49D+00 1.24D+00 9.59D-01 CP: 1.19D+00 1.06D+00 9.83D-01 8.63D-01 1.05D+00 CP: 1.08D+00 E= -1855.55697322634 Delta-E= -0.000000000407 Rises=F Damp=F DIIS: error= 7.65D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -1855.55697322634 IErMin=17 ErrMin= 7.65D-08 ErrMax= 7.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 2.60D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-05 0.197D-05 0.944D-07-0.193D-06 0.149D-06-0.404D-05 Coeff-Com: -0.286D-04 0.532D-04 0.329D-03 0.816D-03 0.443D-03-0.101D-01 Coeff-Com: -0.107D-01 0.429D-01 0.159D+00 0.250D+00 0.568D+00 Coeff: -0.143D-05 0.197D-05 0.944D-07-0.193D-06 0.149D-06-0.404D-05 Coeff: -0.286D-04 0.532D-04 0.329D-03 0.816D-03 0.443D-03-0.101D-01 Coeff: -0.107D-01 0.429D-01 0.159D+00 0.250D+00 0.568D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.50D-08 MaxDP=6.87D-06 DE=-4.07D-10 OVMax= 2.37D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 7.65D-09 CP: 5.35D-01 5.22D-01 9.54D-01 2.85D-01 1.16D+00 CP: 6.51D-01 8.04D-01 1.49D+00 1.24D+00 9.59D-01 CP: 1.19D+00 1.06D+00 9.85D-01 8.67D-01 1.03D+00 CP: 1.07D+00 1.09D+00 E= -1855.55697322613 Delta-E= 0.000000000205 Rises=F Damp=F DIIS: error= 2.41D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=17 EnMin= -1855.55697322634 IErMin=18 ErrMin= 2.41D-08 ErrMax= 2.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-13 BMatP= 1.34D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-06 0.319D-06 0.166D-07-0.445D-07-0.113D-06-0.808D-06 Coeff-Com: -0.559D-05-0.121D-04 0.209D-04 0.132D-03 0.519D-03-0.112D-03 Coeff-Com: -0.152D-02-0.434D-02 0.166D-01 0.516D-01 0.328D+00 0.609D+00 Coeff: -0.273D-06 0.319D-06 0.166D-07-0.445D-07-0.113D-06-0.808D-06 Coeff: -0.559D-05-0.121D-04 0.209D-04 0.132D-03 0.519D-03-0.112D-03 Coeff: -0.152D-02-0.434D-02 0.166D-01 0.516D-01 0.328D+00 0.609D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=1.41D-06 DE= 2.05D-10 OVMax= 9.25D-08 Cycle 19 Pass 1 IDiag 1: RMSU= 4.68D-09 CP: 5.35D-01 5.22D-01 9.54D-01 2.85D-01 1.16D+00 CP: 6.51D-01 8.04D-01 1.49D+00 1.24D+00 9.59D-01 CP: 1.19D+00 1.06D+00 9.84D-01 8.64D-01 1.03D+00 CP: 1.07D+00 1.11D+00 1.18D+00 E= -1855.55697322616 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 3.90D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=17 EnMin= -1855.55697322634 IErMin=19 ErrMin= 3.90D-09 ErrMax= 3.90D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 2.76D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.871D-08-0.281D-07 0.920D-08-0.398D-08-0.111D-06-0.270D-06 Coeff-Com: -0.921D-06-0.680D-05-0.129D-04-0.429D-05 0.142D-03 0.638D-03 Coeff-Com: 0.180D-03-0.504D-02-0.629D-02 0.109D-03 0.798D-01 0.215D+00 Coeff-Com: 0.716D+00 Coeff: 0.871D-08-0.281D-07 0.920D-08-0.398D-08-0.111D-06-0.270D-06 Coeff: -0.921D-06-0.680D-05-0.129D-04-0.429D-05 0.142D-03 0.638D-03 Coeff: 0.180D-03-0.504D-02-0.629D-02 0.109D-03 0.798D-01 0.215D+00 Coeff: 0.716D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=1.19D-08 MaxDP=3.38D-06 DE=-2.27D-11 OVMax= 3.10D-08 Cycle 20 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 5.35D-01 5.22D-01 9.54D-01 2.85D-01 1.16D+00 CP: 6.51D-01 8.04D-01 1.49D+00 1.24D+00 9.59D-01 CP: 1.19D+00 1.06D+00 9.85D-01 8.60D-01 1.03D+00 CP: 1.07D+00 1.16D+00 1.25D+00 1.05D+00 E= -1855.55697322607 Delta-E= 0.000000000085 Rises=F Damp=F DIIS: error= 3.00D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=17 EnMin= -1855.55697322634 IErMin=20 ErrMin= 3.00D-09 ErrMax= 3.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-15 BMatP= 1.29D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-8.28D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-8.24D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-8.23D-15 Inversion failed. Reducing to 17 matrices. Coeff-Com: -0.280D-08 0.118D-07 0.282D-07 0.351D-06-0.301D-05-0.130D-04 Coeff-Com: -0.197D-04 0.357D-04 0.437D-03 0.323D-03-0.265D-02-0.569D-02 Coeff-Com: -0.517D-02 0.145D-01 0.646D-01 0.419D+00 0.515D+00 Coeff: -0.280D-08 0.118D-07 0.282D-07 0.351D-06-0.301D-05-0.130D-04 Coeff: -0.197D-04 0.357D-04 0.437D-03 0.323D-03-0.265D-02-0.569D-02 Coeff: -0.517D-02 0.145D-01 0.646D-01 0.419D+00 0.515D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=8.41D-09 MaxDP=1.54D-06 DE= 8.46D-11 OVMax= 7.26D-09 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1855.55697322728 Delta-E= -0.000000001209 Rises=F Damp=F DIIS: error= 8.45D-09 at cycle 21 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -1855.55697322728 IErMin=17 ErrMin= 3.00D-09 ErrMax= 8.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.87D-14 BMatP= 3.63D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.98D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-8.05D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.66D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.214D-06-0.285D-05-0.117D-04-0.174D-04 0.356D-04 0.413D-03 Coeff-Com: 0.301D-03-0.255D-02-0.543D-02-0.488D-02 0.144D-01 0.633D-01 Coeff-Com: 0.412D+00 0.506D+00 0.155D-01 Coeff: 0.214D-06-0.285D-05-0.117D-04-0.174D-04 0.356D-04 0.413D-03 Coeff: 0.301D-03-0.255D-02-0.543D-02-0.488D-02 0.144D-01 0.633D-01 Coeff: 0.412D+00 0.506D+00 0.155D-01 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=6.60D-09 MaxDP=2.60D-06 DE=-1.21D-09 OVMax= 6.05D-10 Cycle 22 Pass 1 IDiag 1: RMSU= 5.84D-09 CP: 1.00D+00 E= -1855.55697322698 Delta-E= 0.000000000297 Rises=F Damp=F DIIS: error= 8.34D-09 at cycle 22 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -1855.55697322728 IErMin=14 ErrMin= 3.00D-09 ErrMax= 8.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-14 BMatP= 3.63D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.56D-17 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.323D-05-0.110D-04-0.148D-04 0.414D-04 0.416D-03 0.283D-03 Coeff-Com: -0.262D-02-0.549D-02-0.495D-02 0.139D-01 0.621D-01 0.409D+00 Coeff-Com: 0.509D+00-0.163D+00 0.182D+00 Coeff: -0.323D-05-0.110D-04-0.148D-04 0.414D-04 0.416D-03 0.283D-03 Coeff: -0.262D-02-0.549D-02-0.495D-02 0.139D-01 0.621D-01 0.409D+00 Coeff: 0.509D+00-0.163D+00 0.182D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=2.00D-09 MaxDP=8.87D-07 DE= 2.97D-10 OVMax= 1.70D-09 Error on total polarization charges = 0.06481 SCF Done: E(RM06) = -1855.55697323 A.U. after 22 cycles NFock= 22 Conv=0.20D-08 -V/T= 2.0327 KE= 1.796829998434D+03 PE=-1.191472361662D+04 EE= 4.481531900685D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -4.68 (included in total energy above) Leave Link 502 at Fri Mar 10 15:48:58 2017, MaxMem= 2097152000 cpu: 27564.1 (Enter /global/apps/gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Fri Mar 10 15:48:58 2017, MaxMem= 2097152000 cpu: 0.0 (Enter /global/apps/gaussian/09.d01/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.22388 -77.22330 -19.21681 -19.18417 -14.42507 Alpha occ. eigenvalues -- -14.40128 -10.33607 -10.29213 -10.26651 -10.26347 Alpha occ. eigenvalues -- -10.26137 -10.26073 -10.23871 -10.23817 -10.23711 Alpha occ. eigenvalues -- -10.23669 -10.23302 -10.23214 -10.22459 -10.22223 Alpha occ. eigenvalues -- -10.21794 -10.21784 -10.21766 -10.21733 -10.21685 Alpha occ. eigenvalues -- -10.21638 -6.65292 -6.65237 -4.77173 -4.77117 Alpha occ. eigenvalues -- -4.77105 -4.77048 -4.76824 -4.76770 -3.45439 Alpha occ. eigenvalues -- -2.24058 -2.22785 -2.21567 -1.08412 -1.06237 Alpha occ. eigenvalues -- -0.96304 -0.94005 -0.81928 -0.81502 -0.78966 Alpha occ. eigenvalues -- -0.78863 -0.78354 -0.73890 -0.73733 -0.71388 Alpha occ. eigenvalues -- -0.69121 -0.68977 -0.68679 -0.68643 -0.66110 Alpha occ. eigenvalues -- -0.65399 -0.60854 -0.59993 -0.58862 -0.58723 Alpha occ. eigenvalues -- -0.57894 -0.54760 -0.53165 -0.52809 -0.52655 Alpha occ. eigenvalues -- -0.50108 -0.49668 -0.49008 -0.48473 -0.47288 Alpha occ. eigenvalues -- -0.46907 -0.46458 -0.45798 -0.45563 -0.45426 Alpha occ. eigenvalues -- -0.44549 -0.43045 -0.42972 -0.42672 -0.42075 Alpha occ. eigenvalues -- -0.41941 -0.41617 -0.41533 -0.41348 -0.41260 Alpha occ. eigenvalues -- -0.41068 -0.40776 -0.40657 -0.40378 -0.40223 Alpha occ. eigenvalues -- -0.39752 -0.39395 -0.39028 -0.38924 -0.38375 Alpha occ. eigenvalues -- -0.38287 -0.37262 -0.36848 -0.36483 -0.35494 Alpha occ. eigenvalues -- -0.35362 -0.35306 -0.35031 -0.34505 -0.34345 Alpha occ. eigenvalues -- -0.34081 -0.33995 -0.32281 -0.31515 -0.31097 Alpha occ. eigenvalues -- -0.29926 -0.29820 -0.29512 -0.28525 -0.27671 Alpha occ. eigenvalues -- -0.26805 -0.24937 -0.22644 -0.21414 -0.20262 Alpha occ. eigenvalues -- -0.19508 Alpha virt. eigenvalues -- -0.03112 -0.02745 -0.02645 -0.02466 -0.01328 Alpha virt. eigenvalues -- -0.01268 -0.01110 -0.00929 -0.00743 -0.00033 Alpha virt. eigenvalues -- 0.00302 0.00711 0.00848 0.00962 0.01014 Alpha virt. eigenvalues -- 0.01574 0.01937 0.02124 0.02301 0.02589 Alpha virt. eigenvalues -- 0.02943 0.03153 0.03208 0.03441 0.03720 Alpha virt. eigenvalues -- 0.03797 0.04150 0.04526 0.04614 0.04863 Alpha virt. eigenvalues -- 0.05063 0.05259 0.05774 0.05866 0.05996 Alpha virt. eigenvalues -- 0.06238 0.06608 0.06651 0.07096 0.07221 Alpha virt. eigenvalues -- 0.07374 0.07638 0.07743 0.08110 0.08444 Alpha virt. eigenvalues -- 0.08561 0.08805 0.09054 0.09240 0.09425 Alpha virt. eigenvalues -- 0.09680 0.09812 0.10097 0.10280 0.10393 Alpha virt. eigenvalues -- 0.10695 0.10807 0.11164 0.11239 0.11493 Alpha virt. eigenvalues -- 0.11655 0.11739 0.11867 0.12078 0.12287 Alpha virt. eigenvalues -- 0.12442 0.12868 0.13313 0.13456 0.13676 Alpha virt. eigenvalues -- 0.13863 0.14053 0.14235 0.14432 0.14491 Alpha virt. eigenvalues -- 0.14828 0.15004 0.15240 0.15453 0.15696 Alpha virt. eigenvalues -- 0.16041 0.16132 0.16414 0.16819 0.16898 Alpha virt. eigenvalues -- 0.17167 0.17377 0.17437 0.17858 0.17906 Alpha virt. eigenvalues -- 0.18009 0.18325 0.18489 0.18598 0.18760 Alpha virt. eigenvalues -- 0.18991 0.19175 0.19335 0.19577 0.19650 Alpha virt. eigenvalues -- 0.19682 0.20111 0.20149 0.20553 0.20655 Alpha virt. eigenvalues -- 0.20798 0.20990 0.21121 0.21209 0.21434 Alpha virt. eigenvalues -- 0.21845 0.22013 0.22116 0.22562 0.22580 Alpha virt. eigenvalues -- 0.22718 0.22880 0.23347 0.23575 0.23656 Alpha virt. eigenvalues -- 0.23800 0.23948 0.24205 0.24488 0.24823 Alpha virt. eigenvalues -- 0.24948 0.25101 0.25345 0.25581 0.25897 Alpha virt. eigenvalues -- 0.26050 0.26376 0.26540 0.26816 0.27032 Alpha virt. eigenvalues -- 0.27217 0.27482 0.27567 0.27869 0.28128 Alpha virt. eigenvalues -- 0.28333 0.28506 0.28807 0.28848 0.29359 Alpha virt. eigenvalues -- 0.29523 0.29856 0.30035 0.30410 0.30670 Alpha virt. eigenvalues -- 0.30839 0.31285 0.31501 0.31683 0.32158 Alpha virt. eigenvalues -- 0.32425 0.32814 0.33289 0.33514 0.33736 Alpha virt. eigenvalues -- 0.34022 0.34714 0.34795 0.35137 0.35577 Alpha virt. eigenvalues -- 0.35938 0.36422 0.37151 0.37353 0.37913 Alpha virt. eigenvalues -- 0.37950 0.39031 0.39201 0.39277 0.39936 Alpha virt. eigenvalues -- 0.40195 0.41046 0.41698 0.42098 0.42436 Alpha virt. eigenvalues -- 0.42637 0.43254 0.43844 0.44032 0.44476 Alpha virt. eigenvalues -- 0.44689 0.45004 0.46022 0.46134 0.46438 Alpha virt. eigenvalues -- 0.46749 0.47198 0.47314 0.47912 0.48487 Alpha virt. eigenvalues -- 0.48981 0.49208 0.49488 0.49716 0.50746 Alpha virt. eigenvalues -- 0.51062 0.51469 0.51672 0.52369 0.52703 Alpha virt. eigenvalues -- 0.53189 0.53533 0.54386 0.54738 0.55349 Alpha virt. eigenvalues -- 0.55748 0.56137 0.56434 0.56775 0.56894 Alpha virt. eigenvalues -- 0.57249 0.57680 0.57963 0.58455 0.58787 Alpha virt. eigenvalues -- 0.58964 0.59199 0.59800 0.60225 0.60440 Alpha virt. eigenvalues -- 0.61029 0.61606 0.61877 0.62117 0.62264 Alpha virt. eigenvalues -- 0.62568 0.62911 0.63334 0.63475 0.63597 Alpha virt. eigenvalues -- 0.64808 0.65175 0.65288 0.65598 0.66011 Alpha virt. eigenvalues -- 0.66063 0.66411 0.66561 0.67204 0.67518 Alpha virt. eigenvalues -- 0.67641 0.67923 0.68394 0.68480 0.68801 Alpha virt. eigenvalues -- 0.69165 0.69421 0.69517 0.70110 0.70346 Alpha virt. eigenvalues -- 0.70631 0.70813 0.71230 0.71637 0.71741 Alpha virt. eigenvalues -- 0.72187 0.72288 0.72959 0.73152 0.73535 Alpha virt. eigenvalues -- 0.73774 0.73946 0.74023 0.74294 0.74567 Alpha virt. eigenvalues -- 0.74818 0.75071 0.75980 0.76253 0.76508 Alpha virt. eigenvalues -- 0.76588 0.76991 0.77483 0.77905 0.78552 Alpha virt. eigenvalues -- 0.78863 0.79145 0.79656 0.79837 0.80024 Alpha virt. eigenvalues -- 0.80547 0.80946 0.81170 0.81651 0.81948 Alpha virt. eigenvalues -- 0.82814 0.83301 0.84017 0.84975 0.84999 Alpha virt. eigenvalues -- 0.85618 0.86589 0.87052 0.87655 0.87937 Alpha virt. eigenvalues -- 0.88606 0.89220 0.89794 0.91212 0.91861 Alpha virt. eigenvalues -- 0.91997 0.92822 0.93086 0.93466 0.94268 Alpha virt. eigenvalues -- 0.94474 0.96099 0.96913 0.97978 0.99183 Alpha virt. eigenvalues -- 0.99973 1.00233 1.00651 1.01137 1.01296 Alpha virt. eigenvalues -- 1.02526 1.02792 1.03516 1.03543 1.04944 Alpha virt. eigenvalues -- 1.05408 1.05898 1.06323 1.06799 1.07211 Alpha virt. eigenvalues -- 1.07733 1.08688 1.09150 1.10214 1.11608 Alpha virt. eigenvalues -- 1.11836 1.13419 1.13680 1.14400 1.14613 Alpha virt. eigenvalues -- 1.15943 1.16989 1.17694 1.19052 1.20166 Alpha virt. eigenvalues -- 1.21340 1.21749 1.22520 1.23505 1.23559 Alpha virt. eigenvalues -- 1.24188 1.25301 1.25938 1.27341 1.28287 Alpha virt. eigenvalues -- 1.29023 1.29635 1.30064 1.30418 1.30890 Alpha virt. eigenvalues -- 1.30952 1.32845 1.34432 1.35082 1.35660 Alpha virt. eigenvalues -- 1.35921 1.37123 1.37887 1.39112 1.40015 Alpha virt. eigenvalues -- 1.40234 1.41403 1.41949 1.42421 1.43806 Alpha virt. eigenvalues -- 1.44275 1.44529 1.44928 1.45412 1.46445 Alpha virt. eigenvalues -- 1.46650 1.46836 1.47546 1.47907 1.48391 Alpha virt. eigenvalues -- 1.48637 1.48754 1.49501 1.49736 1.50044 Alpha virt. eigenvalues -- 1.50504 1.51113 1.51515 1.52469 1.52682 Alpha virt. eigenvalues -- 1.53192 1.54059 1.54457 1.54832 1.55265 Alpha virt. eigenvalues -- 1.55604 1.56360 1.56620 1.57045 1.57517 Alpha virt. eigenvalues -- 1.57933 1.58402 1.58757 1.59256 1.59444 Alpha virt. eigenvalues -- 1.60035 1.60343 1.60378 1.61137 1.61804 Alpha virt. eigenvalues -- 1.61927 1.62387 1.62642 1.62837 1.63163 Alpha virt. eigenvalues -- 1.63556 1.64209 1.64901 1.65181 1.65613 Alpha virt. eigenvalues -- 1.65749 1.66064 1.66601 1.66928 1.67222 Alpha virt. eigenvalues -- 1.67476 1.68135 1.68459 1.68945 1.69033 Alpha virt. eigenvalues -- 1.69259 1.69645 1.70388 1.70867 1.71443 Alpha virt. eigenvalues -- 1.71872 1.72190 1.72742 1.73053 1.73484 Alpha virt. eigenvalues -- 1.74330 1.74743 1.75120 1.75897 1.76258 Alpha virt. eigenvalues -- 1.76782 1.77363 1.77742 1.78681 1.78904 Alpha virt. eigenvalues -- 1.79911 1.80288 1.80497 1.80589 1.80812 Alpha virt. eigenvalues -- 1.81630 1.81881 1.82154 1.82787 1.83371 Alpha virt. eigenvalues -- 1.83855 1.84593 1.84779 1.85418 1.85826 Alpha virt. eigenvalues -- 1.86110 1.86548 1.87480 1.87877 1.89290 Alpha virt. eigenvalues -- 1.89699 1.90479 1.91086 1.91572 1.92692 Alpha virt. eigenvalues -- 1.93320 1.94488 1.95350 1.95452 1.96212 Alpha virt. eigenvalues -- 1.96732 1.97163 1.97484 1.97907 1.99845 Alpha virt. eigenvalues -- 2.00059 2.00197 2.01911 2.01985 2.02541 Alpha virt. eigenvalues -- 2.03475 2.05235 2.05482 2.06033 2.06157 Alpha virt. eigenvalues -- 2.07040 2.07271 2.07947 2.08295 2.09354 Alpha virt. eigenvalues -- 2.09454 2.10330 2.10499 2.11065 2.12375 Alpha virt. eigenvalues -- 2.12870 2.13306 2.13827 2.14575 2.15246 Alpha virt. eigenvalues -- 2.16025 2.17102 2.18068 2.18522 2.19136 Alpha virt. eigenvalues -- 2.20156 2.21606 2.21868 2.22313 2.22746 Alpha virt. eigenvalues -- 2.24105 2.24936 2.25107 2.25483 2.26208 Alpha virt. eigenvalues -- 2.29161 2.29456 2.29618 2.31492 2.31957 Alpha virt. eigenvalues -- 2.32413 2.33328 2.33722 2.33880 2.34226 Alpha virt. eigenvalues -- 2.34649 2.36235 2.36851 2.37535 2.37961 Alpha virt. eigenvalues -- 2.38869 2.39294 2.40460 2.40771 2.41194 Alpha virt. eigenvalues -- 2.41917 2.42440 2.42730 2.43347 2.45115 Alpha virt. eigenvalues -- 2.45459 2.46811 2.46984 2.47481 2.47508 Alpha virt. eigenvalues -- 2.47811 2.48061 2.48514 2.48735 2.49233 Alpha virt. eigenvalues -- 2.50057 2.50180 2.50330 2.50670 2.50980 Alpha virt. eigenvalues -- 2.51119 2.51543 2.51884 2.52106 2.52914 Alpha virt. eigenvalues -- 2.53039 2.53415 2.53883 2.54146 2.55409 Alpha virt. eigenvalues -- 2.55850 2.57102 2.57776 2.58696 2.58791 Alpha virt. eigenvalues -- 2.59191 2.59515 2.60192 2.60426 2.60711 Alpha virt. eigenvalues -- 2.61125 2.61713 2.62061 2.62765 2.63258 Alpha virt. eigenvalues -- 2.63568 2.64513 2.65080 2.65156 2.65836 Alpha virt. eigenvalues -- 2.66652 2.67608 2.67825 2.68267 2.68845 Alpha virt. eigenvalues -- 2.68894 2.69324 2.69712 2.70920 2.70998 Alpha virt. eigenvalues -- 2.71639 2.72190 2.73112 2.73814 2.74379 Alpha virt. eigenvalues -- 2.74401 2.75454 2.77129 2.77687 2.79461 Alpha virt. eigenvalues -- 2.79899 2.80408 2.82064 2.82647 2.83784 Alpha virt. eigenvalues -- 2.84285 2.85067 2.85577 2.87709 2.88227 Alpha virt. eigenvalues -- 2.88371 2.88691 2.89048 2.89897 2.90826 Alpha virt. eigenvalues -- 2.91775 2.92590 2.92904 2.94208 2.94421 Alpha virt. eigenvalues -- 2.94857 2.94958 2.95736 2.96267 2.96777 Alpha virt. eigenvalues -- 2.97520 2.99617 3.00010 3.00542 3.01623 Alpha virt. eigenvalues -- 3.02835 3.03763 3.04478 3.05103 3.07425 Alpha virt. eigenvalues -- 3.14633 3.14850 3.16507 3.17797 3.20565 Alpha virt. eigenvalues -- 3.20807 3.21878 3.22915 3.23811 3.25811 Alpha virt. eigenvalues -- 3.28194 3.29673 3.30756 3.32283 3.34831 Alpha virt. eigenvalues -- 3.36760 3.37871 3.39853 3.40385 3.44048 Alpha virt. eigenvalues -- 3.44392 3.48140 3.48609 3.49308 3.50184 Alpha virt. eigenvalues -- 3.50993 3.57049 3.61759 3.62918 3.66589 Alpha virt. eigenvalues -- 3.66997 3.67730 3.68340 3.69316 3.70966 Alpha virt. eigenvalues -- 3.71456 3.72234 3.72673 3.72881 3.73142 Alpha virt. eigenvalues -- 3.73574 3.73922 3.74107 3.74704 3.75887 Alpha virt. eigenvalues -- 3.76033 3.76618 3.77395 3.77604 3.77662 Alpha virt. eigenvalues -- 3.77868 3.78015 3.78905 3.79083 3.79481 Alpha virt. eigenvalues -- 3.82251 3.90745 4.00884 4.01937 4.02809 Alpha virt. eigenvalues -- 4.03623 4.04450 4.05558 4.06956 4.10261 Alpha virt. eigenvalues -- 4.12748 4.14340 4.17780 4.25044 4.25091 Alpha virt. eigenvalues -- 4.26459 4.26570 4.29992 4.36208 4.56312 Alpha virt. eigenvalues -- 4.77604 4.85749 4.87110 4.97419 5.19380 Alpha virt. eigenvalues -- 5.22006 5.25914 5.29940 5.80763 5.85308 Alpha virt. eigenvalues -- 6.03620 6.04353 6.04719 6.04970 6.06863 Alpha virt. eigenvalues -- 6.14717 6.17579 7.38654 7.39538 14.35336 Alpha virt. eigenvalues -- 14.36942 14.37618 14.38851 14.43981 14.46684 Alpha virt. eigenvalues -- 23.82059 23.82881 23.83076 23.85253 23.87592 Alpha virt. eigenvalues -- 23.88101 23.89892 23.91853 23.92077 23.92881 Alpha virt. eigenvalues -- 23.93182 23.94501 23.95381 23.96346 23.96851 Alpha virt. eigenvalues -- 23.97051 23.97327 23.98195 23.99729 24.01106 Alpha virt. eigenvalues -- 35.52133 35.59926 49.97998 49.99358 85.48682 Alpha virt. eigenvalues -- 94.90868 94.92263 95.13610 163.54644 163.55720 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -3.211133 2 H 0.066118 3 P 0.731912 4 P 1.522649 5 O -0.241517 6 O -0.407214 7 N 0.154336 8 H 0.251026 9 N 0.085141 10 C -0.021398 11 C -0.236522 12 H 0.208398 13 H 0.199391 14 C -0.376550 15 H 0.189477 16 H 0.169962 17 C -0.395703 18 H 0.168014 19 H 0.187725 20 C -0.131134 21 H 0.196810 22 H 0.158547 23 C -0.234283 24 H 0.175149 25 C -0.405046 26 H 0.161117 27 H 0.139032 28 H 0.147894 29 C -0.474889 30 H 0.162323 31 H 0.138200 32 H 0.158892 33 C 0.031612 34 H 0.169291 35 C -0.364048 36 H 0.144542 37 H 0.168571 38 H 0.157994 39 C -0.363708 40 H 0.168743 41 H 0.162099 42 H 0.162984 43 C -0.313797 44 H 0.178320 45 C -0.361626 46 H 0.149214 47 H 0.139537 48 H 0.160772 49 C -0.425808 50 H 0.157895 51 H 0.137542 52 H 0.166040 53 C -0.614712 54 H 0.135142 55 C -0.335594 56 H 0.170707 57 H 0.170920 58 H 0.173597 59 C -0.434080 60 H 0.156674 61 H 0.175502 62 H 0.147477 63 C -0.253822 64 H 0.145307 65 H 0.242313 66 C -0.318408 67 H 0.189514 68 H 0.198340 69 H 0.187660 70 C -0.347154 71 H 0.165821 72 H 0.187762 73 H 0.194140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -2.902703 3 P 0.731912 4 P 1.522649 5 O -0.241517 6 O -0.407214 7 N 0.405362 9 N 0.085141 10 C -0.021398 11 C 0.171266 14 C -0.017111 17 C -0.039964 20 C 0.224224 23 C -0.059134 25 C 0.042997 29 C -0.015474 33 C 0.200903 35 C 0.107060 39 C 0.130118 43 C -0.135477 45 C 0.087898 49 C 0.035669 53 C -0.479570 55 C 0.179630 59 C 0.045573 63 C -0.108515 66 C 0.257106 70 C 0.200568 Electronic spatial extent (au): = 11689.1413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4211 Y= 4.9724 Z= 2.6064 Tot= 7.1459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -166.4334 YY= -195.4042 ZZ= -203.0269 XY= 0.0131 XZ= -6.7035 YZ= -15.0491 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 21.8548 YY= -7.1160 ZZ= -14.7387 XY= 0.0131 XZ= -6.7035 YZ= -15.0491 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.9841 YYY= 41.1324 ZZZ= 48.0226 XYY= 52.9084 XXY= 46.2057 XXZ= 3.9659 XZZ= 10.4872 YZZ= 15.6199 YYZ= -29.4693 XYZ= -11.8186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7883.7243 YYYY= -4865.8916 ZZZZ= -2952.0186 XXXY= 212.3528 XXXZ= -2.5271 YYYX= 108.4989 YYYZ= -115.2640 ZZZX= -38.4605 ZZZY= -61.6224 XXYY= -2017.2603 XXZZ= -1817.7812 YYZZ= -1371.1314 XXYZ= -10.3280 YYXZ= -44.0040 ZZXY= -11.2469 N-N= 3.780804744278D+03 E-N=-1.191472361662D+04 KE= 1.796829998434D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Mar 10 15:48:59 2017, MaxMem= 2097152000 cpu: 14.4 (Enter /global/apps/gaussian/09.d01/l9999.exe) 1\1\GINC-C11-9\SP\RM06\GenECP\C20H46Fe1N2O2P2\LLUISAS\10-Mar-2017\0\\# p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M0 6/genecp scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H R B3LYP D3 singlet\\0,1\Fe,0,-0.445838,-0.576232,-0.033153\H,0,-0.960696,-1.88579 3,0.679999\P,0,-2.431477,0.350718,0.123411\P,0,1.651385,-1.19984,0.136 02\O,0,-0.850248,-1.688926,-2.658512\O,0,1.054314,2.963863,1.568321\N, 0,-0.151988,0.233572,1.878943\H,0,0.184983,1.183204,1.682786\N,0,2.583 293,3.159554,-0.130401\C,0,-0.685412,-1.23545,-1.586348\C,0,-2.419251, 1.115546,1.819501\H,0,-2.116003,2.166902,1.70552\H,0,-3.410272,1.10960 6,2.291419\C,0,-1.393411,0.378331,2.657626\H,0,-1.190302,0.918569,3.59 7529\H,0,-1.741245,-0.630626,2.917799\C,0,0.904211,-0.433733,2.65832\H ,0,0.526062,-1.422617,2.951792\H,0,1.11049,0.135707,3.580361\C,0,2.152 924,-0.554082,1.807093\H,0,2.915199,-1.179492,2.28989\H,0,2.59231,0.44 384,1.655861\C,0,-4.015307,-0.639544,0.118794\H,0,-4.826569,0.091359,0 .263329\C,0,-4.059813,-1.63731,1.268869\H,0,-5.005947,-2.19493,1.23818 9\H,0,-3.996289,-1.155625,2.252453\H,0,-3.239086,-2.363025,1.192661\C, 0,-4.213974,-1.36057,-1.208183\H,0,-3.413299,-2.09344,-1.375742\H,0,-4 .231653,-0.679355,-2.067606\H,0,-5.166081,-1.908669,-1.202791\C,0,-2.7 83087,1.844041,-0.950705\H,0,-2.053318,2.565161,-0.545614\C,0,-2.43642 7,1.6314,-2.418975\H,0,-3.091209,0.891525,-2.897847\H,0,-1.399116,1.29 5385,-2.541138\H,0,-2.555323,2.574988,-2.969571\C,0,-4.180135,2.429601 ,-0.788427\H,0,-4.242172,3.399232,-1.301407\H,0,-4.451046,2.595998,0.2 62378\H,0,-4.945188,1.780752,-1.236167\C,0,2.184078,-2.990012,0.193032 \H,0,3.27744,-2.976191,0.326828\C,0,1.564938,-3.725008,1.374783\H,0,0. 468719,-3.718128,1.309441\H,0,1.85112,-3.29416,2.342338\H,0,1.89464,-4 .772944,1.372518\C,0,1.841699,-3.708284,-1.105806\H,0,2.175056,-4.7541 34,-1.059344\H,0,2.312559,-3.252548,-1.985151\H,0,0.755883,-3.714723,- 1.271533\C,0,2.901698,-0.352878,-0.968196\H,0,2.798391,0.686447,-0.614 283\C,0,4.343289,-0.798957,-0.75892\H,0,4.517887,-1.803478,-1.168235\H ,0,4.636868,-0.81022,0.299148\H,0,5.02802,-0.116986,-1.284118\C,0,2.52 9304,-0.364447,-2.445359\H,0,3.263407,0.218365,-3.020214\H,0,1.540585, 0.078276,-2.61702\H,0,2.525908,-1.37841,-2.865706\C,0,1.337022,3.11008 4,0.376661\H,0,0.558648,3.221537,-0.400981\H,0,0.081658,0.791643,-0.60 9169\C,0,3.75477,3.074823,0.717089\H,0,4.394745,3.952337,0.559935\H,0, 3.445952,3.0373,1.76413\H,0,4.339235,2.174721,0.477195\C,0,2.814567,3. 307172,-1.552389\H,0,3.482042,2.510095,-1.908537\H,0,1.86626,3.230501, -2.094607\H,0,3.282135,4.275207,-1.775243\\Version=EM64L-G09RevD.01\St ate=1-A\HF=-1855.5569732\RMSD=1.996e-09\Dipole=1.73938,1.9562742,1.025 4235\Quadrupole=16.2484887,-5.2905963,-10.9578925,0.0097724,-4.9838959 ,-11.1886127\PG=C01 [X(C20H46Fe1N2O2P2)]\\@ IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 7 hours 43 minutes 46.0 seconds. File lengths (MBytes): RWF= 808 Int= 0 D2E= 0 Chk= 31 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 10 15:49:00 2017.