Entering Gaussian System, Link 0=g09 Initial command: /global/apps/Gaussian/09.d01/l1.exe "/global/work/lluisas/651564/Gau-30532.inp" -scrdir="/global/work/lluisas/651564/" Entering Link 1 = /global/apps/Gaussian/09.d01/l1.exe PID= 30533. 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 27-Nov-2017 ****************************************** %LindaWorkers=cibb100-20 %NProcShared=16 Will use up to 16 processors via shared memory. %chk=/home/lluisas/Hydrogenation/Amide/T100-P30/H-iPr-Int52-tz.chk %mem=16000MB SetLPE: input flags="" SetLPE: new flags=" -nodelist 'cibb100-20.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 Mon Nov 27 13:20:59 2017, MaxMem= 2097152000 cpu: 6.1 (Enter /global/apps/Gaussian/09.d01/l101.exe) -------------------------------- Benchmark H H R B3LYP D3 singlet -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Fe 0.02734 -0.24917 -0.07073 H 0.06834 -1.74565 0.1297 P -2.18199 -0.34482 0.13993 P 2.23697 -0.21525 0.14837 O 0.04632 -0.79166 -2.90511 N 0.01515 -0.06431 2.00426 C 0.03852 -0.5508 -1.75962 C -2.43327 -0.15623 1.96877 H -2.59242 0.913 2.16639 H -3.31998 -0.69507 2.32759 C -1.17287 -0.62959 2.66665 H -1.18411 -0.33991 3.73065 H -1.08896 -1.7252 2.62674 C 1.24363 -0.51855 2.6779 H 1.24817 -1.6179 2.66036 H 1.22926 -0.20784 3.73583 C 2.46408 0.03913 1.9716 H 3.39017 -0.41621 2.34681 H 2.53378 1.12264 2.14263 C -3.1446 -1.88512 -0.27774 H -4.19582 -1.64663 -0.05058 C -2.72508 -3.06652 0.58902 H -3.31117 -3.95303 0.31112 H -2.89044 -2.88897 1.65854 H -1.66412 -3.3105 0.4417 C -3.01562 -2.24649 -1.7519 H -1.98357 -2.53426 -1.99241 H -3.29965 -1.42734 -2.42303 H -3.65992 -3.10468 -1.9862 C -3.15879 1.09236 -0.54065 H -2.78531 1.91878 0.08534 C -2.80565 1.42974 -1.98387 H -3.11468 0.64191 -2.68363 H -1.72758 1.59492 -2.09417 H -3.32362 2.35146 -2.28438 C -4.66387 0.97172 -0.3388 H -5.15114 1.92556 -0.5828 H -4.9343 0.72039 0.69528 H -5.09964 0.20882 -0.99851 C 3.2811 -1.71413 -0.21991 H 4.31749 -1.41503 0.00271 C 2.92216 -2.8913 0.6787 H 1.87576 -3.19497 0.53812 H 3.07697 -2.67575 1.74277 H 3.55472 -3.75298 0.42542 C 3.17791 -2.12129 -1.68409 H 3.43299 -1.3087 -2.37472 H 2.16089 -2.45936 -1.92334 C 3.14925 1.2454 -0.57246 H 2.75175 2.06925 0.0412 C 4.66035 1.18857 -0.38739 H 5.11825 0.42764 -1.03419 H 4.95192 0.97273 0.64886 H 5.10632 2.15448 -0.66094 C 2.76603 1.53339 -2.0188 H 3.25446 2.45932 -2.35376 H 1.68226 1.66345 -2.11829 H 3.08667 0.73545 -2.70153 H -0.03556 0.97229 2.09639 H 3.85978 -2.95732 -1.89067 C -0.20004 2.82947 0.45148 N -0.16301 2.77513 1.76881 O -0.03505 1.83171 -0.32314 N -0.48897 4.02933 -0.21864 H -0.2475 4.88433 0.26748 H -0.20848 4.02761 -1.19224 H -0.34918 3.69275 2.16983 NAtoms= 67 NQM= 67 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 14 12 12 1 1 AtmWgt= 55.9349393 1.0078250 30.9737634 30.9737634 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 2 0 0 1 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 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 1.1316000 1.1316000 0.0000000 0.4037610 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 26.0000000 1.0000000 15.0000000 15.0000000 8.0000000 7.0000000 6.0000000 6.0000000 1.0000000 1.0000000 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 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 12 1 1 1 12 1 1 1 12 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 NucSpn= 1 0 1 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 12 1 1 1 12 1 1 12 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 1 1 1 0 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 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 12 1 1 1 12 1 1 1 1 1 AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 1 1 0 1 1 1 1 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= 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 61 62 63 64 65 66 67 IAtWgt= 12 14 16 14 1 1 1 AtmWgt= 12.0000000 14.0030740 15.9949146 14.0030740 1.0078250 1.0078250 1.0078250 NucSpn= 0 2 0 2 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.4037610 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 AtZNuc= 6.0000000 7.0000000 8.0000000 7.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Nov 27 13:21:00 2017, MaxMem= 2097152000 cpu: 1.6 (Enter /global/apps/Gaussian/09.d01/l202.exe) Stoichiometry C18H41FeN3O2P2 Framework group C1[X(C18H41FeN3O2P2)] Deg. of freedom 195 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 0.027336 -0.249169 -0.070734 2 1 0 0.068341 -1.745646 0.129704 3 15 0 -2.181994 -0.344820 0.139934 4 15 0 2.236974 -0.215254 0.148370 5 8 0 0.046320 -0.791662 -2.905106 6 7 0 0.015148 -0.064313 2.004258 7 6 0 0.038524 -0.550796 -1.759616 8 6 0 -2.433272 -0.156229 1.968770 9 1 0 -2.592423 0.912995 2.166391 10 1 0 -3.319980 -0.695067 2.327587 11 6 0 -1.172869 -0.629590 2.666649 12 1 0 -1.184113 -0.339906 3.730651 13 1 0 -1.088964 -1.725200 2.626741 14 6 0 1.243630 -0.518545 2.677896 15 1 0 1.248170 -1.617899 2.660360 16 1 0 1.229255 -0.207839 3.735832 17 6 0 2.464083 0.039132 1.971603 18 1 0 3.390166 -0.416209 2.346807 19 1 0 2.533783 1.122636 2.142631 20 6 0 -3.144601 -1.885121 -0.277739 21 1 0 -4.195819 -1.646628 -0.050582 22 6 0 -2.725080 -3.066517 0.589024 23 1 0 -3.311173 -3.953032 0.311124 24 1 0 -2.890440 -2.888966 1.658539 25 1 0 -1.664123 -3.310497 0.441703 26 6 0 -3.015620 -2.246487 -1.751897 27 1 0 -1.983566 -2.534261 -1.992406 28 1 0 -3.299652 -1.427340 -2.423031 29 1 0 -3.659916 -3.104678 -1.986197 30 6 0 -3.158790 1.092362 -0.540652 31 1 0 -2.785313 1.918775 0.085338 32 6 0 -2.805645 1.429735 -1.983867 33 1 0 -3.114683 0.641905 -2.683632 34 1 0 -1.727583 1.594920 -2.094168 35 1 0 -3.323617 2.351461 -2.284378 36 6 0 -4.663868 0.971718 -0.338797 37 1 0 -5.151144 1.925556 -0.582799 38 1 0 -4.934301 0.720392 0.695278 39 1 0 -5.099637 0.208821 -0.998508 40 6 0 3.281102 -1.714126 -0.219905 41 1 0 4.317485 -1.415031 0.002709 42 6 0 2.922164 -2.891299 0.678702 43 1 0 1.875756 -3.194965 0.538123 44 1 0 3.076970 -2.675754 1.742770 45 1 0 3.554716 -3.752984 0.425416 46 6 0 3.177911 -2.121294 -1.684094 47 1 0 3.432991 -1.308695 -2.374723 48 1 0 2.160890 -2.459357 -1.923337 49 6 0 3.149246 1.245400 -0.572461 50 1 0 2.751747 2.069249 0.041200 51 6 0 4.660346 1.188568 -0.387394 52 1 0 5.118252 0.427639 -1.034193 53 1 0 4.951915 0.972726 0.648864 54 1 0 5.106315 2.154475 -0.660938 55 6 0 2.766032 1.533390 -2.018796 56 1 0 3.254456 2.459316 -2.353761 57 1 0 1.682262 1.663452 -2.118288 58 1 0 3.086674 0.735454 -2.701530 59 1 0 -0.035564 0.972287 2.096389 60 1 0 3.859784 -2.957319 -1.890665 61 6 0 -0.200041 2.829473 0.451476 62 7 0 -0.163013 2.775126 1.768808 63 8 0 -0.035052 1.831711 -0.323135 64 7 0 -0.488971 4.029328 -0.218644 65 1 0 -0.247498 4.884325 0.267479 66 1 0 -0.208480 4.027607 -1.192244 67 1 0 -0.349178 3.692752 2.169832 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2382447 0.1494129 0.1347327 Leave Link 202 at Mon Nov 27 13:21:00 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: 7 8 11 14 17 20 22 26 30 32 Centers: 36 40 42 46 49 51 55 61 2 9 Centers: 10 12 13 15 16 18 19 21 23 24 Centers: 25 27 28 29 31 33 34 35 37 38 Centers: 39 41 43 44 45 47 48 50 52 53 Centers: 54 56 57 58 59 60 65 66 67 5 Centers: 63 3 4 6 62 64 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 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 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 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 6 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 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 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 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 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 7 No pseudopotential on this center. 63 8 No pseudopotential on this center. 64 7 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. ====================================================================================================== Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 885 symmetry adapted cartesian basis functions of A symmetry. There are 854 symmetry adapted basis functions of A symmetry. 854 basis functions, 1316 primitive gaussians, 885 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3636.8755298796 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= 67 NActive= 67 NUniq= 67 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= 67. 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 = 67 GePol: Total number of spheres = 67 GePol: Number of exposed spheres = 66 ( 98.51%) GePol: Number of points = 4197 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.69D-11 GePol: Maximum weight of points = 0.20201 GePol: Number of points with low weight = 292 GePol: Fraction of low-weight points (<1% of avg) = 6.96% GePol: Cavity surface area = 451.076 Ang**2 GePol: Cavity volume = 477.163 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = -0.0043798334 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 3636.8711500461 Hartrees. Leave Link 301 at Mon Nov 27 13:21:00 2017, MaxMem= 2097152000 cpu: 2.6 (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= 58653 NPrTT= 186335 LenC2= 51665 LenP2D= 109479. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 854 RedAO= T EigKep= 2.19D-06 NBF= 854 NBsUse= 853 1.00D-06 EigRej= 8.44D-07 NBFU= 853 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= 867 867 867 869 871 MxSgAt= 67 MxSgA2= 67. Leave Link 302 at Mon Nov 27 13:21:03 2017, MaxMem= 2097152000 cpu: 41.2 (Enter /global/apps/Gaussian/09.d01/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Nov 27 13:21:03 2017, MaxMem= 2097152000 cpu: 2.6 (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= -1830.97266511877 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Nov 27 13:21:13 2017, MaxMem= 2097152000 cpu: 153.7 (Enter /global/apps/Gaussian/09.d01/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 2389025 IEndB= 2389025 NGot= 2097152000 MDV= 2095563726 LenX= 2095563726 LenY= 2094779616 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= 910000000 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= 52844427. Iteration 1 A*A^-1 deviation from unit magnitude is 1.11D-14 for 1959. Iteration 1 A*A^-1 deviation from orthogonality is 8.47D-15 for 2902 2459. Iteration 1 A^-1*A deviation from unit magnitude is 1.28D-14 for 996. Iteration 1 A^-1*A deviation from orthogonality is 8.57D-08 for 2722 2707. Iteration 2 A*A^-1 deviation from unit magnitude is 1.18D-14 for 996. Iteration 2 A*A^-1 deviation from orthogonality is 9.02D-15 for 2290 163. Iteration 2 A^-1*A deviation from unit magnitude is 1.78D-15 for 205. Iteration 2 A^-1*A deviation from orthogonality is 8.92D-16 for 2351 138. E= -1830.25478629389 DIIS: error= 2.66D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1830.25478629389 IErMin= 1 ErrMin= 2.66D-02 ErrMax= 2.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00 IDIUse=3 WtCom= 7.34D-01 WtEn= 2.66D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.184 Goal= None Shift= 0.000 GapD= 0.184 DampG=1.000 DampE=0.250 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.65D-02 MaxDP=7.01D+00 OVMax= 1.89D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 4.75D-03 CP: 8.75D-01 E= -1830.58717226068 Delta-E= -0.332385966791 Rises=F Damp=T DIIS: error= 1.09D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1830.58717226068 IErMin= 2 ErrMin= 1.09D-02 ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-01 BMatP= 1.03D+00 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01 Coeff-Com: -0.858D+00 0.186D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.764D+00 0.176D+01 Gap= 0.204 Goal= None Shift= 0.000 RMSDP=1.50D-02 MaxDP=4.12D+00 DE=-3.32D-01 OVMax= 1.42D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.64D-03 CP: 5.45D-01 1.86D+00 E= -1831.05467868304 Delta-E= -0.467506422355 Rises=F Damp=F DIIS: error= 2.50D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1831.05467868304 IErMin= 2 ErrMin= 1.09D-02 ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-01 BMatP= 2.69D-01 IDIUse=3 WtCom= 7.50D-01 WtEn= 2.50D-01 Coeff-Com: -0.610D+00 0.132D+01 0.290D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.458D+00 0.991D+00 0.467D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=7.49D-03 MaxDP=1.08D+00 DE=-4.68D-01 OVMax= 2.79D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 6.12D-03 CP: 4.74D-01 2.56D+00 9.04D-01 E= -1830.31954593468 Delta-E= 0.735132748355 Rises=F Damp=F DIIS: error= 9.42D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -1831.05467868304 IErMin= 2 ErrMin= 1.09D-02 ErrMax= 9.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D+00 BMatP= 2.50D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.777D+00 0.223D+00 Coeff: 0.000D+00 0.000D+00 0.777D+00 0.223D+00 Gap= 0.141 Goal= None Shift= 0.000 RMSDP=6.99D-03 MaxDP=7.83D-01 DE= 7.35D-01 OVMax= 1.71D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 2.32D-03 CP: 5.26D-01 1.86D+00 7.42D-01 1.48D-01 E= -1831.09274478048 Delta-E= -0.773198845793 Rises=F Damp=F DIIS: error= 2.01D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1831.09274478048 IErMin= 2 ErrMin= 1.09D-02 ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 2.50D-01 IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 Coeff-Com: -0.228D-01 0.819D-01 0.451D+00 0.396D-01 0.450D+00 Coeff-En: 0.000D+00 0.000D+00 0.433D+00 0.000D+00 0.567D+00 Coeff: -0.182D-01 0.654D-01 0.448D+00 0.316D-01 0.473D+00 Gap= 0.168 Goal= None Shift= 0.000 RMSDP=1.79D-03 MaxDP=2.40D-01 DE=-7.73D-01 OVMax= 4.71D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-03 CP: 5.27D-01 1.66D+00 7.84D-01 4.17D-02 6.21D-01 E= -1831.16104243301 Delta-E= -0.068297652528 Rises=F Damp=F DIIS: error= 2.30D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1831.16104243301 IErMin= 6 ErrMin= 2.30D-03 ErrMax= 2.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-03 BMatP= 1.45D-01 IDIUse=3 WtCom= 9.77D-01 WtEn= 2.30D-02 Coeff-Com: 0.177D-01-0.250D-01 0.167D+00-0.212D-01 0.301D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.173D-01-0.244D-01 0.163D+00-0.207D-01 0.294D+00 0.571D+00 Gap= 0.164 Goal= None Shift= 0.000 RMSDP=5.01D-04 MaxDP=1.22D-01 DE=-6.83D-02 OVMax= 1.07D-02 Cycle 7 Pass 1 IDiag 1: RMSU= 2.17D-04 CP: 5.20D-01 1.72D+00 7.89D-01 5.71D-02 6.74D-01 CP: 7.92D-01 E= -1831.16259856706 Delta-E= -0.001556134055 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1831.16259856706 IErMin= 7 ErrMin= 1.32D-03 ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-04 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: 0.744D-02-0.108D-01 0.713D-01-0.188D-01 0.139D+00 0.317D+00 Coeff-Com: 0.495D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.497D-01 Coeff-En: 0.950D+00 Coeff: 0.734D-02-0.107D-01 0.704D-01-0.186D-01 0.137D+00 0.313D+00 Coeff: 0.501D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.90D-04 MaxDP=5.89D-02 DE=-1.56D-03 OVMax= 4.41D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.82D-05 CP: 5.24D-01 1.70D+00 7.92D-01 4.73D-02 6.64D-01 CP: 7.83D-01 7.41D-01 E= -1831.16289523581 Delta-E= -0.000296668751 Rises=F Damp=F DIIS: error= 2.96D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1831.16289523581 IErMin= 8 ErrMin= 2.96D-04 ErrMax= 2.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-05 BMatP= 4.82D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03 Coeff-Com: 0.941D-03-0.785D-03 0.189D-01-0.811D-02 0.332D-01 0.819D-01 Coeff-Com: 0.264D+00 0.610D+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: 0.938D-03-0.783D-03 0.188D-01-0.808D-02 0.331D-01 0.817D-01 Coeff: 0.263D+00 0.611D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=6.78D-05 MaxDP=1.80D-02 DE=-2.97D-04 OVMax= 1.37D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 2.63D-05 CP: 5.25D-01 1.70D+00 7.94D-01 4.38D-02 6.62D-01 CP: 7.63D-01 7.18D-01 1.15D+00 E= -1831.16291971645 Delta-E= -0.000024480638 Rises=F Damp=F DIIS: error= 7.23D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1831.16291971645 IErMin= 9 ErrMin= 7.23D-05 ErrMax= 7.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 3.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-03 0.723D-03-0.169D-02-0.103D-02-0.438D-02-0.570D-02 Coeff-Com: 0.618D-01 0.311D+00 0.640D+00 Coeff: -0.381D-03 0.723D-03-0.169D-02-0.103D-02-0.438D-02-0.570D-02 Coeff: 0.618D-01 0.311D+00 0.640D+00 Gap= 0.167 Goal= None Shift= 0.000 RMSDP=1.44D-05 MaxDP=1.59D-03 DE=-2.45D-05 OVMax= 5.15D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.86D-06 CP: 5.25D-01 1.70D+00 7.95D-01 4.36D-02 6.61D-01 CP: 7.62D-01 7.44D-01 1.23D+00 9.77D-01 E= -1831.16292104585 Delta-E= -0.000001329405 Rises=F Damp=F DIIS: error= 8.61D-05 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1831.16292104585 IErMin= 9 ErrMin= 7.23D-05 ErrMax= 8.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.128D-03-0.430D-02 0.742D-03-0.682D-02-0.115D-01 Coeff-Com: 0.128D-02 0.851D-01 0.342D+00 0.594D+00 Coeff: -0.154D-03 0.128D-03-0.430D-02 0.742D-03-0.682D-02-0.115D-01 Coeff: 0.128D-02 0.851D-01 0.342D+00 0.594D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=8.91D-06 MaxDP=2.15D-03 DE=-1.33D-06 OVMax= 1.86D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 3.25D-06 CP: 5.25D-01 1.70D+00 7.95D-01 4.37D-02 6.61D-01 CP: 7.64D-01 7.56D-01 1.24D+00 9.68D-01 1.12D+00 E= -1831.16292213306 Delta-E= -0.000001087205 Rises=F Damp=F DIIS: error= 1.86D-05 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1831.16292213306 IErMin=11 ErrMin= 1.86D-05 ErrMax= 1.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-07 BMatP= 1.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04-0.673D-04-0.246D-02 0.500D-03-0.327D-02-0.467D-02 Coeff-Com: -0.507D-02 0.108D-01 0.979D-01 0.288D+00 0.618D+00 Coeff: -0.191D-04-0.673D-04-0.246D-02 0.500D-03-0.327D-02-0.467D-02 Coeff: -0.507D-02 0.108D-01 0.979D-01 0.288D+00 0.618D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.95D-06 MaxDP=3.66D-04 DE=-1.09D-06 OVMax= 5.70D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.90D-06 CP: 5.25D-01 1.70D+00 7.95D-01 4.36D-02 6.61D-01 CP: 7.66D-01 7.56D-01 1.26D+00 9.88D-01 1.13D+00 CP: 9.99D-01 E= -1831.16292219990 Delta-E= -0.000000066838 Rises=F Damp=F DIIS: error= 6.76D-06 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1831.16292219990 IErMin=12 ErrMin= 6.76D-06 ErrMax= 6.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-08 BMatP= 1.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.827D-05-0.326D-04-0.459D-03 0.805D-04-0.178D-03 0.602D-03 Coeff-Com: -0.257D-02-0.152D-01-0.383D-01-0.711D-02 0.392D+00 0.671D+00 Coeff: 0.827D-05-0.326D-04-0.459D-03 0.805D-04-0.178D-03 0.602D-03 Coeff: -0.257D-02-0.152D-01-0.383D-01-0.711D-02 0.392D+00 0.671D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.17D-06 MaxDP=1.89D-04 DE=-6.68D-08 OVMax= 3.77D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 6.28D-07 CP: 5.25D-01 1.70D+00 7.95D-01 4.36D-02 6.61D-01 CP: 7.66D-01 7.57D-01 1.26D+00 9.87D-01 1.15D+00 CP: 1.02D+00 1.13D+00 E= -1831.16292221954 Delta-E= -0.000000019641 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -1831.16292221954 IErMin=13 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.18D-10 BMatP= 2.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-05 0.807D-05-0.421D-04-0.231D-05 0.112D-03 0.434D-03 Coeff-Com: -0.726D-03-0.691D-02-0.232D-01-0.262D-01 0.112D+00 0.295D+00 Coeff-Com: 0.650D+00 Coeff: -0.495D-05 0.807D-05-0.421D-04-0.231D-05 0.112D-03 0.434D-03 Coeff: -0.726D-03-0.691D-02-0.232D-01-0.262D-01 0.112D+00 0.295D+00 Coeff: 0.650D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=3.77D-07 MaxDP=4.30D-05 DE=-1.96D-08 OVMax= 1.11D-05 Cycle 14 Pass 1 IDiag 1: RMSU= 2.28D-07 CP: 5.25D-01 1.70D+00 7.95D-01 4.36D-02 6.61D-01 CP: 7.66D-01 7.58D-01 1.26D+00 9.89D-01 1.17D+00 CP: 1.07D+00 1.11D+00 9.32D-01 E= -1831.16292222039 Delta-E= -0.000000000852 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -1831.16292222039 IErMin=14 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 9.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.445D-05 0.923D-05 0.250D-04-0.112D-04 0.778D-04 0.158D-03 Coeff-Com: -0.651D-04-0.188D-02-0.760D-02-0.113D-01 0.180D-01 0.836D-01 Coeff-Com: 0.299D+00 0.620D+00 Coeff: -0.445D-05 0.923D-05 0.250D-04-0.112D-04 0.778D-04 0.158D-03 Coeff: -0.651D-04-0.188D-02-0.760D-02-0.113D-01 0.180D-01 0.836D-01 Coeff: 0.299D+00 0.620D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=2.80D-05 DE=-8.52D-10 OVMax= 3.99D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.67D-08 CP: 5.25D-01 1.70D+00 7.95D-01 4.36D-02 6.61D-01 CP: 7.66D-01 7.58D-01 1.26D+00 9.89D-01 1.17D+00 CP: 1.06D+00 1.13D+00 9.81D-01 1.03D+00 E= -1831.16292222008 Delta-E= 0.000000000315 Rises=F Damp=F DIIS: error= 1.84D-07 at cycle 15 NSaved= 15. NSaved=15 IEnMin=14 EnMin= -1831.16292222039 IErMin=15 ErrMin= 1.84D-07 ErrMax= 1.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-05 0.314D-05 0.181D-04-0.345D-05 0.131D-04-0.151D-04 Coeff-Com: 0.581D-04 0.264D-03 0.634D-03-0.323D-03-0.117D-01-0.150D-01 Coeff-Com: 0.126D-01 0.243D+00 0.770D+00 Coeff: -0.158D-05 0.314D-05 0.181D-04-0.345D-05 0.131D-04-0.151D-04 Coeff: 0.581D-04 0.264D-03 0.634D-03-0.323D-03-0.117D-01-0.150D-01 Coeff: 0.126D-01 0.243D+00 0.770D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.29D-08 MaxDP=3.71D-06 DE= 3.15D-10 OVMax= 2.74D-06 Cycle 16 Pass 1 IDiag 1: RMSU= 2.74D-08 CP: 5.25D-01 1.70D+00 7.95D-01 4.35D-02 6.61D-01 CP: 7.66D-01 7.58D-01 1.26D+00 9.89D-01 1.17D+00 CP: 1.06D+00 1.14D+00 1.00D+00 1.10D+00 1.04D+00 E= -1831.16292222060 Delta-E= -0.000000000520 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1831.16292222060 IErMin=16 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-06 0.719D-06 0.726D-05-0.719D-06-0.141D-05-0.218D-04 Coeff-Com: 0.485D-04 0.391D-03 0.130D-02 0.119D-02-0.828D-02-0.185D-01 Coeff-Com: -0.295D-01 0.451D-01 0.413D+00 0.595D+00 Coeff: -0.382D-06 0.719D-06 0.726D-05-0.719D-06-0.141D-05-0.218D-04 Coeff: 0.485D-04 0.391D-03 0.130D-02 0.119D-02-0.828D-02-0.185D-01 Coeff: -0.295D-01 0.451D-01 0.413D+00 0.595D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=4.61D-06 DE=-5.20D-10 OVMax= 8.07D-07 Cycle 17 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 5.25D-01 1.70D+00 7.95D-01 4.35D-02 6.61D-01 CP: 7.66D-01 7.58D-01 1.26D+00 9.88D-01 1.17D+00 CP: 1.06D+00 1.14D+00 1.01D+00 1.12D+00 1.12D+00 CP: 8.42D-01 E= -1831.16292222028 Delta-E= 0.000000000320 Rises=F Damp=F DIIS: error= 1.71D-08 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -1831.16292222060 IErMin=17 ErrMin= 1.71D-08 ErrMax= 1.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-13 BMatP= 3.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-06-0.208D-06 0.597D-06 0.220D-06-0.196D-05-0.446D-05 Coeff-Com: 0.775D-05 0.101D-03 0.374D-03 0.438D-03-0.128D-02-0.489D-02 Coeff-Com: -0.128D-01-0.172D-01 0.550D-01 0.240D+00 0.740D+00 Coeff: 0.109D-06-0.208D-06 0.597D-06 0.220D-06-0.196D-05-0.446D-05 Coeff: 0.775D-05 0.101D-03 0.374D-03 0.438D-03-0.128D-02-0.489D-02 Coeff: -0.128D-01-0.172D-01 0.550D-01 0.240D+00 0.740D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=8.12D-09 MaxDP=1.55D-06 DE= 3.20D-10 OVMax= 4.84D-07 Cycle 18 Pass 1 IDiag 1: RMSU= 4.12D-09 CP: 5.25D-01 1.70D+00 7.95D-01 4.35D-02 6.61D-01 CP: 7.66D-01 7.58D-01 1.26D+00 9.88D-01 1.17D+00 CP: 1.06D+00 1.14D+00 1.01D+00 1.13D+00 1.16D+00 CP: 9.55D-01 9.09D-01 E= -1831.16292222057 Delta-E= -0.000000000292 Rises=F Damp=F DIIS: error= 1.02D-08 at cycle 18 NSaved= 18. NSaved=18 IEnMin=16 EnMin= -1831.16292222060 IErMin=18 ErrMin= 1.02D-08 ErrMax= 1.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-14 BMatP= 2.68D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-06-0.206D-06-0.547D-06 0.979D-07-0.355D-06 0.122D-05 Coeff-Com: -0.323D-05-0.128D-04-0.328D-04 0.165D-04 0.633D-03 0.632D-03 Coeff-Com: -0.819D-03-0.106D-01-0.303D-01 0.116D-01 0.265D+00 0.763D+00 Coeff: 0.119D-06-0.206D-06-0.547D-06 0.979D-07-0.355D-06 0.122D-05 Coeff: -0.323D-05-0.128D-04-0.328D-04 0.165D-04 0.633D-03 0.632D-03 Coeff: -0.819D-03-0.106D-01-0.303D-01 0.116D-01 0.265D+00 0.763D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=6.27D-09 MaxDP=1.02D-06 DE=-2.92D-10 OVMax= 1.86D-07 Cycle 19 Pass 1 IDiag 1: RMSU= 4.82D-09 CP: 5.25D-01 1.70D+00 7.95D-01 4.35D-02 6.61D-01 CP: 7.66D-01 7.58D-01 1.26D+00 9.88D-01 1.17D+00 CP: 1.06D+00 1.14D+00 1.01D+00 1.13D+00 1.16D+00 CP: 9.52D-01 1.05D+00 1.09D+00 E= -1831.16292222058 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 4.12D-09 at cycle 19 NSaved= 19. NSaved=19 IEnMin=16 EnMin= -1831.16292222060 IErMin=19 ErrMin= 4.12D-09 ErrMax= 4.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-15 BMatP= 5.64D-14 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.385D-07-0.595D-07-0.331D-06 0.322D-07 0.712D-07 0.828D-06 Coeff-Com: -0.305D-05-0.211D-04-0.693D-04-0.476D-04 0.461D-03 0.950D-03 Coeff-Com: 0.125D-02-0.263D-02-0.224D-01-0.309D-01 0.211D-01 0.359D+00 Coeff-Com: 0.673D+00 Coeff: 0.385D-07-0.595D-07-0.331D-06 0.322D-07 0.712D-07 0.828D-06 Coeff: -0.305D-05-0.211D-04-0.693D-04-0.476D-04 0.461D-03 0.950D-03 Coeff: 0.125D-02-0.263D-02-0.224D-01-0.309D-01 0.211D-01 0.359D+00 Coeff: 0.673D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.46D-06 DE=-1.46D-11 OVMax= 9.07D-08 Cycle 20 Pass 1 IDiag 1: RMSU= 8.11D-09 CP: 5.25D-01 1.70D+00 7.95D-01 4.35D-02 6.61D-01 CP: 7.66D-01 7.58D-01 1.26D+00 9.88D-01 1.17D+00 CP: 1.06D+00 1.14D+00 1.00D+00 1.13D+00 1.16D+00 CP: 9.61D-01 1.13D+00 1.67D+00 1.91D+00 E= -1831.16292222040 Delta-E= 0.000000000185 Rises=F Damp=F DIIS: error= 7.35D-09 at cycle 20 NSaved= 20. NSaved=20 IEnMin=16 EnMin= -1831.16292222060 IErMin=19 ErrMin= 4.12D-09 ErrMax= 7.35D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-15 BMatP= 6.78D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-3.22D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-3.25D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-5.27D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-5.30D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-5.49D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.120D-06-0.407D-06-0.253D-05-0.134D-04-0.832D-05 0.748D-04 Coeff-Com: 0.156D-03 0.160D-03-0.976D-03-0.837D-02-0.134D-01 0.172D-01 Coeff-Com: 0.233D+00 0.514D+00 0.258D+00 Coeff: -0.120D-06-0.407D-06-0.253D-05-0.134D-04-0.832D-05 0.748D-04 Coeff: 0.156D-03 0.160D-03-0.976D-03-0.837D-02-0.134D-01 0.172D-01 Coeff: 0.233D+00 0.514D+00 0.258D+00 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=7.54D-09 MaxDP=1.73D-06 DE= 1.85D-10 OVMax= 4.91D-09 Cycle 21 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -1831.16292222107 Delta-E= -0.000000000677 Rises=F Damp=F DIIS: error= 6.46D-09 at cycle 21 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -1831.16292222107 IErMin=14 ErrMin= 4.12D-09 ErrMax= 6.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-14 BMatP= 4.42D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.68D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.133D-06-0.175D-05-0.110D-04-0.482D-05 0.763D-04 0.134D-03 Coeff-Com: 0.501D-04-0.125D-02-0.801D-02-0.112D-01 0.209D-01 0.214D+00 Coeff-Com: 0.468D+00 0.269D+00 0.489D-01 Coeff: -0.133D-06-0.175D-05-0.110D-04-0.482D-05 0.763D-04 0.134D-03 Coeff: 0.501D-04-0.125D-02-0.801D-02-0.112D-01 0.209D-01 0.214D+00 Coeff: 0.468D+00 0.269D+00 0.489D-01 Gap= 0.166 Goal= None Shift= 0.000 RMSDP=4.16D-09 MaxDP=5.28D-07 DE=-6.77D-10 OVMax= 2.29D-09 Error on total polarization charges = 0.06433 SCF Done: E(RM06) = -1831.16292222 A.U. after 21 cycles NFock= 21 Conv=0.42D-08 -V/T= 2.0329 KE= 1.772916165811D+03 PE=-1.157332064483D+04 EE= 4.332370406753D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.75 (included in total energy above) Leave Link 502 at Mon Nov 27 13:43:32 2017, MaxMem= 2097152000 cpu: 21332.9 (Enter /global/apps/Gaussian/09.d01/l508.exe) QCSCF skips out because SCF is already converged. Leave Link 508 at Mon Nov 27 13:43:33 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.22621 -77.22597 -19.23131 -19.15468 -14.39348 Alpha occ. eigenvalues -- -14.37050 -14.31537 -10.32370 -10.30295 -10.26129 Alpha occ. eigenvalues -- -10.26114 -10.24220 -10.24217 -10.23995 -10.23893 Alpha occ. eigenvalues -- -10.23355 -10.23307 -10.22328 -10.22243 -10.22153 Alpha occ. eigenvalues -- -10.22140 -10.22101 -10.22074 -10.21531 -10.21392 Alpha occ. eigenvalues -- -6.65614 -6.65591 -4.77478 -4.77455 -4.77425 Alpha occ. eigenvalues -- -4.77401 -4.77145 -4.77124 -3.46218 -2.24918 Alpha occ. eigenvalues -- -2.23542 -2.22577 -1.09903 -1.03133 -0.93530 Alpha occ. eigenvalues -- -0.89389 -0.83129 -0.82166 -0.81749 -0.79123 Alpha occ. eigenvalues -- -0.79067 -0.78359 -0.73884 -0.69139 -0.69067 Alpha occ. eigenvalues -- -0.68935 -0.68833 -0.66281 -0.65523 -0.60893 Alpha occ. eigenvalues -- -0.60087 -0.58960 -0.58906 -0.56317 -0.55040 Alpha occ. eigenvalues -- -0.53403 -0.53316 -0.50459 -0.50146 -0.49442 Alpha occ. eigenvalues -- -0.49254 -0.47586 -0.47181 -0.46399 -0.45959 Alpha occ. eigenvalues -- -0.45734 -0.45598 -0.44729 -0.43750 -0.43295 Alpha occ. eigenvalues -- -0.42889 -0.42804 -0.42409 -0.42085 -0.41870 Alpha occ. eigenvalues -- -0.41194 -0.41011 -0.40889 -0.40671 -0.40324 Alpha occ. eigenvalues -- -0.40092 -0.39174 -0.38967 -0.38661 -0.38594 Alpha occ. eigenvalues -- -0.37471 -0.37241 -0.36477 -0.35762 -0.35667 Alpha occ. eigenvalues -- -0.35355 -0.34991 -0.34788 -0.34542 -0.34237 Alpha occ. eigenvalues -- -0.34116 -0.32470 -0.31322 -0.31246 -0.30409 Alpha occ. eigenvalues -- -0.30365 -0.29685 -0.28786 -0.28211 -0.26961 Alpha occ. eigenvalues -- -0.25967 -0.24984 -0.23506 -0.22280 -0.20642 Alpha occ. eigenvalues -- -0.19598 Alpha virt. eigenvalues -- -0.02953 -0.02751 -0.02608 -0.02474 -0.01133 Alpha virt. eigenvalues -- -0.00975 -0.00832 -0.00528 -0.00341 -0.00192 Alpha virt. eigenvalues -- 0.00369 0.00685 0.00968 0.01150 0.01539 Alpha virt. eigenvalues -- 0.01678 0.02232 0.02685 0.03050 0.03140 Alpha virt. eigenvalues -- 0.03201 0.03557 0.03836 0.04018 0.04193 Alpha virt. eigenvalues -- 0.04238 0.04389 0.04542 0.05247 0.05689 Alpha virt. eigenvalues -- 0.05819 0.06175 0.06419 0.06803 0.06906 Alpha virt. eigenvalues -- 0.07268 0.07374 0.07784 0.07963 0.08355 Alpha virt. eigenvalues -- 0.08484 0.08671 0.08782 0.08899 0.09115 Alpha virt. eigenvalues -- 0.09501 0.09561 0.09918 0.10056 0.10245 Alpha virt. eigenvalues -- 0.10379 0.10622 0.10871 0.11069 0.11166 Alpha virt. eigenvalues -- 0.11507 0.11852 0.11903 0.12038 0.12390 Alpha virt. eigenvalues -- 0.12771 0.12817 0.13256 0.13604 0.13712 Alpha virt. eigenvalues -- 0.14034 0.14180 0.14281 0.14562 0.14861 Alpha virt. eigenvalues -- 0.14993 0.15093 0.15458 0.15577 0.15827 Alpha virt. eigenvalues -- 0.16100 0.16622 0.16816 0.17225 0.17441 Alpha virt. eigenvalues -- 0.17467 0.17699 0.17787 0.18117 0.18349 Alpha virt. eigenvalues -- 0.18453 0.18677 0.18766 0.18994 0.19233 Alpha virt. eigenvalues -- 0.19314 0.19469 0.19879 0.20229 0.20331 Alpha virt. eigenvalues -- 0.20577 0.20724 0.21075 0.21153 0.21242 Alpha virt. eigenvalues -- 0.21439 0.21571 0.21616 0.22019 0.22279 Alpha virt. eigenvalues -- 0.22422 0.22636 0.22834 0.22920 0.23044 Alpha virt. eigenvalues -- 0.23142 0.23464 0.23745 0.23995 0.24129 Alpha virt. eigenvalues -- 0.24748 0.25069 0.25279 0.25524 0.25860 Alpha virt. eigenvalues -- 0.26134 0.26243 0.26444 0.26533 0.26793 Alpha virt. eigenvalues -- 0.27069 0.27320 0.27527 0.27730 0.28172 Alpha virt. eigenvalues -- 0.28232 0.28342 0.28819 0.29035 0.29174 Alpha virt. eigenvalues -- 0.29431 0.30048 0.30230 0.30490 0.30762 Alpha virt. eigenvalues -- 0.30915 0.31050 0.31795 0.32113 0.32525 Alpha virt. eigenvalues -- 0.32814 0.32914 0.33186 0.33352 0.33800 Alpha virt. eigenvalues -- 0.34061 0.34194 0.34526 0.35796 0.35925 Alpha virt. eigenvalues -- 0.36024 0.36533 0.37216 0.37515 0.38069 Alpha virt. eigenvalues -- 0.39154 0.39755 0.40174 0.40424 0.41058 Alpha virt. eigenvalues -- 0.41333 0.41508 0.41758 0.42268 0.42608 Alpha virt. eigenvalues -- 0.43117 0.43678 0.43912 0.44212 0.45441 Alpha virt. eigenvalues -- 0.45759 0.46097 0.46310 0.46628 0.47919 Alpha virt. eigenvalues -- 0.47983 0.48450 0.48643 0.48914 0.49044 Alpha virt. eigenvalues -- 0.49610 0.50838 0.51001 0.52033 0.52533 Alpha virt. eigenvalues -- 0.52660 0.53121 0.53399 0.54279 0.54610 Alpha virt. eigenvalues -- 0.54748 0.55288 0.55572 0.56657 0.56694 Alpha virt. eigenvalues -- 0.56884 0.57312 0.57574 0.57751 0.58249 Alpha virt. eigenvalues -- 0.58919 0.59223 0.59977 0.60206 0.60830 Alpha virt. eigenvalues -- 0.61118 0.61662 0.62006 0.62228 0.62642 Alpha virt. eigenvalues -- 0.62713 0.63095 0.63349 0.64084 0.64569 Alpha virt. eigenvalues -- 0.64739 0.65023 0.65360 0.65711 0.66515 Alpha virt. eigenvalues -- 0.66753 0.67753 0.67833 0.68278 0.68531 Alpha virt. eigenvalues -- 0.68575 0.68957 0.69148 0.69455 0.69867 Alpha virt. eigenvalues -- 0.69892 0.70421 0.71023 0.71116 0.71915 Alpha virt. eigenvalues -- 0.71989 0.72270 0.72404 0.72751 0.73281 Alpha virt. eigenvalues -- 0.73675 0.74020 0.74309 0.74607 0.74844 Alpha virt. eigenvalues -- 0.75312 0.75382 0.75910 0.76138 0.76374 Alpha virt. eigenvalues -- 0.76432 0.76933 0.77090 0.77526 0.77702 Alpha virt. eigenvalues -- 0.78196 0.78941 0.79152 0.79332 0.79680 Alpha virt. eigenvalues -- 0.80322 0.80625 0.80870 0.81460 0.82393 Alpha virt. eigenvalues -- 0.82779 0.83628 0.83986 0.84332 0.84812 Alpha virt. eigenvalues -- 0.85269 0.85632 0.86609 0.87058 0.88194 Alpha virt. eigenvalues -- 0.88539 0.89554 0.90123 0.90905 0.91588 Alpha virt. eigenvalues -- 0.92263 0.93148 0.94115 0.94548 0.94998 Alpha virt. eigenvalues -- 0.95578 0.96756 0.97139 0.97769 0.98668 Alpha virt. eigenvalues -- 0.99756 1.00116 1.01212 1.01960 1.02407 Alpha virt. eigenvalues -- 1.02598 1.03354 1.04417 1.05050 1.05352 Alpha virt. eigenvalues -- 1.05684 1.06496 1.07464 1.08158 1.09008 Alpha virt. eigenvalues -- 1.09940 1.10203 1.11212 1.11310 1.12578 Alpha virt. eigenvalues -- 1.13498 1.14340 1.15325 1.16315 1.18174 Alpha virt. eigenvalues -- 1.18727 1.19375 1.19678 1.20849 1.21742 Alpha virt. eigenvalues -- 1.22022 1.22802 1.24388 1.26066 1.26509 Alpha virt. eigenvalues -- 1.28161 1.28396 1.29003 1.29826 1.30497 Alpha virt. eigenvalues -- 1.30987 1.31617 1.33291 1.33956 1.34102 Alpha virt. eigenvalues -- 1.35049 1.35674 1.36670 1.37378 1.38705 Alpha virt. eigenvalues -- 1.39170 1.40226 1.41207 1.41843 1.42347 Alpha virt. eigenvalues -- 1.43106 1.43737 1.44119 1.45485 1.45776 Alpha virt. eigenvalues -- 1.46143 1.46988 1.47144 1.47740 1.47993 Alpha virt. eigenvalues -- 1.48942 1.49517 1.49710 1.50194 1.50602 Alpha virt. eigenvalues -- 1.50639 1.51196 1.52646 1.53283 1.53385 Alpha virt. eigenvalues -- 1.54346 1.54471 1.54865 1.55531 1.56883 Alpha virt. eigenvalues -- 1.57010 1.57379 1.57830 1.58227 1.58403 Alpha virt. eigenvalues -- 1.58624 1.59356 1.59922 1.60093 1.60669 Alpha virt. eigenvalues -- 1.60936 1.61523 1.62098 1.62727 1.62809 Alpha virt. eigenvalues -- 1.63055 1.63744 1.64304 1.64779 1.65082 Alpha virt. eigenvalues -- 1.65111 1.65527 1.66094 1.66358 1.66972 Alpha virt. eigenvalues -- 1.67158 1.67669 1.67862 1.68455 1.68678 Alpha virt. eigenvalues -- 1.69356 1.70087 1.70603 1.70887 1.71076 Alpha virt. eigenvalues -- 1.71753 1.72371 1.72701 1.72960 1.73722 Alpha virt. eigenvalues -- 1.74316 1.74458 1.74980 1.75900 1.76299 Alpha virt. eigenvalues -- 1.77527 1.77702 1.77795 1.78880 1.79814 Alpha virt. eigenvalues -- 1.80127 1.80228 1.81115 1.81374 1.81884 Alpha virt. eigenvalues -- 1.82423 1.82620 1.83334 1.83606 1.83975 Alpha virt. eigenvalues -- 1.84787 1.85269 1.85647 1.86111 1.86962 Alpha virt. eigenvalues -- 1.87513 1.88695 1.89183 1.89916 1.90720 Alpha virt. eigenvalues -- 1.91112 1.91712 1.93154 1.94870 1.95575 Alpha virt. eigenvalues -- 1.95677 1.96673 1.96853 1.97249 1.98263 Alpha virt. eigenvalues -- 1.98520 2.00394 2.00796 2.01723 2.02082 Alpha virt. eigenvalues -- 2.02742 2.03491 2.04031 2.04491 2.06671 Alpha virt. eigenvalues -- 2.07274 2.07507 2.07813 2.08940 2.09191 Alpha virt. eigenvalues -- 2.09512 2.09750 2.10180 2.10700 2.12554 Alpha virt. eigenvalues -- 2.13188 2.13433 2.14196 2.14618 2.14749 Alpha virt. eigenvalues -- 2.15694 2.17965 2.18482 2.18901 2.19685 Alpha virt. eigenvalues -- 2.20648 2.22097 2.22367 2.22979 2.23237 Alpha virt. eigenvalues -- 2.24189 2.25464 2.25908 2.26845 2.28116 Alpha virt. eigenvalues -- 2.28991 2.29661 2.31870 2.32313 2.33096 Alpha virt. eigenvalues -- 2.33747 2.34117 2.34566 2.34964 2.35458 Alpha virt. eigenvalues -- 2.35964 2.38078 2.38660 2.39404 2.39829 Alpha virt. eigenvalues -- 2.40269 2.41134 2.41385 2.42690 2.43375 Alpha virt. eigenvalues -- 2.44910 2.45822 2.46691 2.46898 2.47128 Alpha virt. eigenvalues -- 2.47527 2.47593 2.47855 2.48770 2.49561 Alpha virt. eigenvalues -- 2.50042 2.50123 2.50420 2.50696 2.50876 Alpha virt. eigenvalues -- 2.51352 2.51580 2.51829 2.51950 2.52701 Alpha virt. eigenvalues -- 2.54182 2.54355 2.54968 2.55900 2.56679 Alpha virt. eigenvalues -- 2.57539 2.58379 2.58879 2.59023 2.59131 Alpha virt. eigenvalues -- 2.59929 2.60592 2.60718 2.61532 2.61900 Alpha virt. eigenvalues -- 2.62337 2.62680 2.62910 2.64344 2.64719 Alpha virt. eigenvalues -- 2.65371 2.65660 2.66190 2.66781 2.67190 Alpha virt. eigenvalues -- 2.68518 2.68876 2.69256 2.69944 2.70625 Alpha virt. eigenvalues -- 2.70852 2.70911 2.71298 2.72441 2.73555 Alpha virt. eigenvalues -- 2.73675 2.74625 2.76853 2.77000 2.78558 Alpha virt. eigenvalues -- 2.78844 2.79089 2.80173 2.80467 2.81569 Alpha virt. eigenvalues -- 2.82307 2.83394 2.84409 2.85361 2.87266 Alpha virt. eigenvalues -- 2.87698 2.88313 2.89173 2.90635 2.91071 Alpha virt. eigenvalues -- 2.91523 2.92754 2.93179 2.93593 2.94286 Alpha virt. eigenvalues -- 2.94789 2.95918 2.96477 2.97216 2.98092 Alpha virt. eigenvalues -- 2.98521 2.99335 3.00592 3.01510 3.03124 Alpha virt. eigenvalues -- 3.03396 3.05107 3.06081 3.07753 3.08861 Alpha virt. eigenvalues -- 3.11680 3.14484 3.15791 3.17824 3.18825 Alpha virt. eigenvalues -- 3.19985 3.21143 3.21926 3.25491 3.26188 Alpha virt. eigenvalues -- 3.27795 3.29382 3.30221 3.32035 3.34929 Alpha virt. eigenvalues -- 3.35769 3.36522 3.37234 3.38693 3.41898 Alpha virt. eigenvalues -- 3.43197 3.44025 3.47765 3.48629 3.49082 Alpha virt. eigenvalues -- 3.50741 3.52880 3.62315 3.63115 3.66854 Alpha virt. eigenvalues -- 3.68386 3.69957 3.71293 3.71481 3.72378 Alpha virt. eigenvalues -- 3.73252 3.73624 3.73787 3.74019 3.74855 Alpha virt. eigenvalues -- 3.76199 3.76459 3.77152 3.77301 3.77384 Alpha virt. eigenvalues -- 3.77508 3.77812 3.78322 3.78799 3.79160 Alpha virt. eigenvalues -- 3.79787 3.92222 4.01423 4.02569 4.02980 Alpha virt. eigenvalues -- 4.03711 4.04016 4.05245 4.05995 4.06915 Alpha virt. eigenvalues -- 4.10300 4.13392 4.14759 4.16705 4.24883 Alpha virt. eigenvalues -- 4.24929 4.26650 4.27052 4.34269 4.35874 Alpha virt. eigenvalues -- 4.52949 4.55887 4.73871 4.76788 4.82964 Alpha virt. eigenvalues -- 4.85179 5.07723 5.18915 5.24620 5.37362 Alpha virt. eigenvalues -- 5.40416 5.80318 5.92865 6.02405 6.03062 Alpha virt. eigenvalues -- 6.03643 6.03827 6.05662 6.15947 6.17934 Alpha virt. eigenvalues -- 7.41166 7.41561 14.35333 14.35599 14.39969 Alpha virt. eigenvalues -- 14.40465 14.42193 14.47805 23.81965 23.82436 Alpha virt. eigenvalues -- 23.82648 23.83958 23.87366 23.87500 23.91843 Alpha virt. eigenvalues -- 23.93044 23.93737 23.94899 23.95830 23.96348 Alpha virt. eigenvalues -- 23.96649 23.97134 23.97302 23.98736 24.00447 Alpha virt. eigenvalues -- 24.00784 35.58278 35.62051 35.72726 49.97218 Alpha virt. eigenvalues -- 50.05134 85.58929 94.90887 94.95626 95.11912 Alpha virt. eigenvalues -- 163.58160 163.58531 Condensed to atoms (all electrons): Mulliken charges: 1 1 Fe -1.515509 2 H 0.083262 3 P 1.219287 4 P 1.065922 5 O -0.199575 6 N -0.236401 7 C -0.390892 8 C -0.376356 9 H 0.210152 10 H 0.210045 11 C -0.304518 12 H 0.188909 13 H 0.158740 14 C -0.275822 15 H 0.158241 16 H 0.190222 17 C -0.452410 18 H 0.211063 19 H 0.212430 20 C -0.409244 21 H 0.187916 22 C -0.377769 23 H 0.166601 24 H 0.146151 25 H 0.154600 26 C -0.372230 27 H 0.162232 28 H 0.138504 29 H 0.164032 30 C -0.442325 31 H 0.185540 32 C -0.303766 33 H 0.141228 34 H 0.148911 35 H 0.158380 36 C -0.415787 37 H 0.172857 38 H 0.164538 39 H 0.163576 40 C -0.385630 41 H 0.186362 42 C -0.351812 43 H 0.153725 44 H 0.146303 45 H 0.166403 46 C -0.380444 47 H 0.139480 48 H 0.163020 49 C -0.386835 50 H 0.188651 51 C -0.383247 52 H 0.164393 53 H 0.165572 54 H 0.171545 55 C -0.396065 56 H 0.158872 57 H 0.169576 58 H 0.140144 59 H 0.349081 60 H 0.163869 61 C -0.134127 62 N -0.724528 63 O 0.037493 64 N -0.434827 65 H 0.287476 66 H 0.290014 67 H 0.244801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Fe -1.432247 3 P 1.219287 4 P 1.065922 5 O -0.199575 6 N 0.112680 7 C -0.390892 8 C 0.043841 11 C 0.043131 14 C 0.072641 17 C -0.028918 20 C -0.221328 22 C 0.089582 26 C 0.092538 30 C -0.256785 32 C 0.144754 36 C 0.085184 40 C -0.199268 42 C 0.114619 46 C 0.085925 49 C -0.198184 51 C 0.118263 55 C 0.072528 61 C -0.134127 62 N -0.479726 63 O 0.037493 64 N 0.142663 Electronic spatial extent (au): = 9975.9197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8026 Y= -0.6580 Z= 3.9709 Tot= 4.1043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -164.8729 YY= -180.6226 ZZ= -193.8390 XY= 3.8315 XZ= -0.4105 YZ= -7.6645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.9053 YY= -0.8444 ZZ= -14.0608 XY= 3.8315 XZ= -0.4105 YZ= -7.6645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.5414 YYY= 78.2374 ZZZ= 48.0499 XYY= 11.5643 XXY= -20.7233 XXZ= 4.2475 XZZ= -0.5763 YZZ= 3.4229 YYZ= -6.5706 XYZ= -3.4208 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7174.1672 YYYY= -3286.5480 ZZZZ= -2755.9060 XXXY= 10.1440 XXXZ= 0.0884 YYYX= 54.0400 YYYZ= 22.8468 ZZZX= 0.3698 ZZZY= -57.9937 XXYY= -1808.3626 XXZZ= -1641.3778 YYZZ= -1060.5706 XXYZ= -0.4842 YYXZ= -15.7447 ZZXY= -2.2895 N-N= 3.636871150046D+03 E-N=-1.157332064480D+04 KE= 1.772916165811D+03 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Nov 27 13:43:34 2017, MaxMem= 2097152000 cpu: 11.5 (Enter /global/apps/Gaussian/09.d01/l9999.exe) 1\1\GINC-CB100-20\SP\RM06\GenECP\C18H41Fe1N3O2P2\LLUISAS\27-Nov-2017\0 \\#p temperature=373.15 pressure=30 SCRF=(SMD,Solvent=TetraHydroFuran) M06/genecp scf=(maxcyc=400,XQC) int=ultrafine\\Benchmark H H R B3LYP D3 singlet\\0,1\Fe,0,0.027336,-0.249169,-0.070734\H,0,0.068341,-1.7456 46,0.129704\P,0,-2.181994,-0.34482,0.139934\P,0,2.236974,-0.215254,0.1 4837\O,0,0.04632,-0.791662,-2.905106\N,0,0.015148,-0.064313,2.004258\C ,0,0.038524,-0.550796,-1.759616\C,0,-2.433272,-0.156229,1.96877\H,0,-2 .592423,0.912995,2.166391\H,0,-3.31998,-0.695067,2.327587\C,0,-1.17286 9,-0.62959,2.666649\H,0,-1.184113,-0.339906,3.730651\H,0,-1.088964,-1. 7252,2.626741\C,0,1.24363,-0.518545,2.677896\H,0,1.24817,-1.617899,2.6 6036\H,0,1.229255,-0.207839,3.735832\C,0,2.464083,0.039132,1.971603\H, 0,3.390166,-0.416209,2.346807\H,0,2.533783,1.122636,2.142631\C,0,-3.14 4601,-1.885121,-0.277739\H,0,-4.195819,-1.646628,-0.050582\C,0,-2.7250 8,-3.066517,0.589024\H,0,-3.311173,-3.953032,0.311124\H,0,-2.89044,-2. 888966,1.658539\H,0,-1.664123,-3.310497,0.441703\C,0,-3.01562,-2.24648 7,-1.751897\H,0,-1.983566,-2.534261,-1.992406\H,0,-3.299652,-1.42734,- 2.423031\H,0,-3.659916,-3.104678,-1.986197\C,0,-3.15879,1.092362,-0.54 0652\H,0,-2.785313,1.918775,0.085338\C,0,-2.805645,1.429735,-1.983867\ H,0,-3.114683,0.641905,-2.683632\H,0,-1.727583,1.59492,-2.094168\H,0,- 3.323617,2.351461,-2.284378\C,0,-4.663868,0.971718,-0.338797\H,0,-5.15 1144,1.925556,-0.582799\H,0,-4.934301,0.720392,0.695278\H,0,-5.099637, 0.208821,-0.998508\C,0,3.281102,-1.714126,-0.219905\H,0,4.317485,-1.41 5031,0.002709\C,0,2.922164,-2.891299,0.678702\H,0,1.875756,-3.194965,0 .538123\H,0,3.07697,-2.675754,1.74277\H,0,3.554716,-3.752984,0.425416\ C,0,3.177911,-2.121294,-1.684094\H,0,3.432991,-1.308695,-2.374723\H,0, 2.16089,-2.459357,-1.923337\C,0,3.149246,1.2454,-0.572461\H,0,2.751747 ,2.069249,0.0412\C,0,4.660346,1.188568,-0.387394\H,0,5.118252,0.427639 ,-1.034193\H,0,4.951915,0.972726,0.648864\H,0,5.106315,2.154475,-0.660 938\C,0,2.766032,1.53339,-2.018796\H,0,3.254456,2.459316,-2.353761\H,0 ,1.682262,1.663452,-2.118288\H,0,3.086674,0.735454,-2.70153\H,0,-0.035 564,0.972287,2.096389\H,0,3.859784,-2.957319,-1.890665\C,0,-0.200041,2 .829473,0.451476\N,0,-0.163013,2.775126,1.768808\O,0,-0.035052,1.83171 1,-0.323135\N,0,-0.488971,4.029328,-0.218644\H,0,-0.247498,4.884325,0. 267479\H,0,-0.20848,4.027607,-1.192244\H,0,-0.349178,3.692752,2.169832 \\Version=EM64L-G09RevD.01\State=1-A\HF=-1831.1629222\RMSD=4.162e-09\D ipole=0.3157709,-0.2588831,1.5622772\Quadrupole=11.0817108,-0.627827,- 10.4538837,2.8486045,-0.3052196,-5.6983765\PG=C01 [X(C18H41Fe1N3O2P2)] \\@ SI MONUMENTUM REQUIRIS, CIRCUMSPICE -- FROM SIR CHRISTOPHER WREN'S TOMBSTONE Job cpu time: 0 days 5 hours 59 minutes 13.6 seconds. File lengths (MBytes): RWF= 673 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 27 13:43:34 2017.