Entering Gaussian System, Link 0=g03 Input=RCoCH300HF.gjf Output=RCoCH300HF.log Initial command: /share/apps//g03/l1.exe /tmp/Gau-10722.inp -scrdir=/tmp/ Entering Link 1 = /share/apps//g03/l1.exe PID= 10723. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision D.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevD.02 1-Mar-2006 7-Jul-2008 ****************************************** %NProc=4 Will use up to 4 processors via shared memory. %Mem=7GB %NoSave %chk=RCoCH300HF.chk --------------------------------------- #P HF/6-311g(d,p) Pop=(Full) Stable=Opt --------------------------------------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 8/6=1,10=90,11=11/1; 9/8=-3,42=1,46=1/14; 5/5=2,8=3,13=1,17=40,38=5/2,8(-2); 6/7=3,28=1/1; 99/5=1,9=1/99; Leave Link 1 at Mon Jul 7 17:49:41 2008, MaxMem= 939524096 cpu: 1.2 (Enter /share/apps//g03/l101.exe) -------------- RCoCH300HF.chk -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N -1.29208 -1.4011 -0.52487 Co 0.04076 -0.00445 -0.26931 N 1.47794 1.20893 -0.00219 N 1.39499 -1.31109 0.02855 C -1.00354 -2.69694 -0.76545 C -2.55885 1.32275 -0.60485 C -3.22081 0.10127 -0.59377 C -3.21309 2.68518 -0.70482 H -4.30445 0.13764 -0.64463 C -2.64245 -1.16321 -0.58384 C -3.38597 -2.48033 -0.67002 C -2.27513 -3.4559 -1.10886 H -2.3086 -3.63212 -2.19125 C 0.27403 -3.26202 -0.78372 C 1.42701 -2.54972 -0.41998 C 2.86265 -3.05256 -0.48873 C 3.66269 -1.72864 -0.43967 H 4.66875 -1.84427 -0.02905 C 2.73786 -0.865 0.43616 H 2.8961 -1.18558 1.47794 C 3.78077 1.50408 -0.38629 C 3.0525 2.86694 -0.46894 H 3.30112 3.44761 -1.35987 C 1.59053 2.44312 -0.44475 C -0.82229 2.74113 -0.81059 C 0.48759 3.2233 -0.82724 C -2.04152 3.57924 -1.15858 H -4.06168 2.69722 -1.39193 N -1.19501 1.47051 -0.5541 N -0.89215 -0.61582 3.91925 C -0.5113 1.14875 2.6866 C -0.81166 0.76245 3.96346 C -0.64221 -1.00362 2.64079 N -0.40938 0.04073 1.87684 H -0.63959 -2.03053 2.31336 H 2.9115 0.98419 1.49733 H 3.04972 -3.64977 -1.38368 C 2.77799 0.68535 0.44591 H 3.88349 1.07656 -1.38737 H 4.77228 1.56974 0.06811 H 3.28817 3.48897 0.40439 H 0.65459 4.24362 -1.14898 H -2.02511 4.5598 -0.6787 H -2.06763 3.74599 -2.24258 H -3.58505 3.0047 0.27827 H -4.23144 -2.44422 -1.36002 H -3.78278 -2.7639 0.31491 H 0.3742 -4.29089 -1.10639 H -2.32671 -4.43063 -0.61946 H 3.09709 -3.68111 0.38055 H -1.10308 -1.22514 4.69298 H -0.36297 2.14041 2.29275 H -0.97221 1.31918 4.87079 H 3.74148 -1.3055 -1.44482 C 0.35039 -0.04119 -2.21171 H 0.81519 -0.98462 -2.50594 H -0.61273 0.04977 -2.72001 H 0.98841 0.79128 -2.51627 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= 14 59 14 14 12 12 12 12 1 12 AtmWgt= 14.0030740 58.9331978 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 2 7 2 2 0 0 0 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 42.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 4.6270000 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 1 12 12 12 12 1 12 1 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 0 0 1 0 0 0 0 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= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 12 12 1 12 12 12 12 1 14 14 AtmWgt= 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 NucSpn= 0 0 1 0 0 0 0 1 2 2 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 2.0440000 2.0440000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 0.4037610 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 12 12 12 14 1 1 1 12 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 0 0 0 2 1 1 1 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 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Atom 51 52 53 54 55 56 57 58 IAtWgt= 1 1 1 1 12 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 0 1 1 1 AtZEff= 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 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 Leave Link 101 at Mon Jul 7 17:49:51 2008, MaxMem= 939524096 cpu: 0.5 (Enter /share/apps//g03/l202.exe) Stoichiometry C23H28CoN6(2) Framework group C1[X(C23H28CoN6)] Deg. of freedom 168 Full point group C1 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 7 0 -1.292078 -1.401095 -0.524875 2 27 0 0.040764 -0.004451 -0.269308 3 7 0 1.477944 1.208926 -0.002194 4 7 0 1.394993 -1.311090 0.028547 5 6 0 -1.003542 -2.696939 -0.765446 6 6 0 -2.558848 1.322751 -0.604848 7 6 0 -3.220813 0.101270 -0.593773 8 6 0 -3.213088 2.685181 -0.704825 9 1 0 -4.304450 0.137638 -0.644629 10 6 0 -2.642453 -1.163204 -0.583843 11 6 0 -3.385966 -2.480329 -0.670024 12 6 0 -2.275136 -3.455902 -1.108861 13 1 0 -2.308602 -3.632123 -2.191254 14 6 0 0.274029 -3.262018 -0.783718 15 6 0 1.427006 -2.549720 -0.419977 16 6 0 2.862654 -3.052562 -0.488734 17 6 0 3.662688 -1.728638 -0.439671 18 1 0 4.668744 -1.844268 -0.029047 19 6 0 2.737864 -0.864996 0.436158 20 1 0 2.896104 -1.185580 1.477939 21 6 0 3.780772 1.504074 -0.386291 22 6 0 3.052499 2.866941 -0.468940 23 1 0 3.301119 3.447608 -1.359875 24 6 0 1.590528 2.443123 -0.444748 25 6 0 -0.822290 2.741129 -0.810587 26 6 0 0.487589 3.223300 -0.827238 27 6 0 -2.041516 3.579241 -1.158580 28 1 0 -4.061683 2.697221 -1.391930 29 7 0 -1.195013 1.470510 -0.554102 30 7 0 -0.892149 -0.615819 3.919246 31 6 0 -0.511298 1.148750 2.686598 32 6 0 -0.811663 0.762451 3.963465 33 6 0 -0.642209 -1.003623 2.640789 34 7 0 -0.409379 0.040731 1.876842 35 1 0 -0.639589 -2.030530 2.313356 36 1 0 2.911504 0.984190 1.497330 37 1 0 3.049716 -3.649766 -1.383682 38 6 0 2.777986 0.685345 0.445909 39 1 0 3.883487 1.076553 -1.387374 40 1 0 4.772277 1.569735 0.068113 41 1 0 3.288167 3.488969 0.404393 42 1 0 0.654593 4.243615 -1.148980 43 1 0 -2.025108 4.559803 -0.678700 44 1 0 -2.067631 3.745987 -2.242578 45 1 0 -3.585050 3.004705 0.278270 46 1 0 -4.231438 -2.444220 -1.360021 47 1 0 -3.782783 -2.763901 0.314913 48 1 0 0.374203 -4.290889 -1.106389 49 1 0 -2.326717 -4.430626 -0.619457 50 1 0 3.097084 -3.681113 0.380552 51 1 0 -1.103081 -1.225142 4.692979 52 1 0 -0.362970 2.140408 2.292752 53 1 0 -0.972209 1.319179 4.870792 54 1 0 3.741482 -1.305504 -1.444817 55 6 0 0.350391 -0.041185 -2.211711 56 1 0 0.815192 -0.984625 -2.505937 57 1 0 -0.612726 0.049770 -2.720013 58 1 0 0.988412 0.791281 -2.516273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1927543 0.1844522 0.1423556 Leave Link 202 at Mon Jul 7 17:50:02 2008, MaxMem= 939524096 cpu: 0.8 (Enter /share/apps//g03/l301.exe) Standard basis: 6-311G(d,p) (5D, 7F) There are 736 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 736 basis functions, 1233 primitive gaussians, 771 cartesian basis functions 118 alpha electrons 117 beta electrons nuclear repulsion energy 3906.2886129910 Hartrees. IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 58 NActive= 58 NUniq= 58 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Mon Jul 7 17:50:12 2008, MaxMem= 939524096 cpu: 0.1 (Enter /share/apps//g03/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. NBasis= 736 RedAO= T NBF= 736 NBsUse= 736 1.00D-06 NBFU= 736 Leave Link 302 at Mon Jul 7 17:50:30 2008, MaxMem= 939524096 cpu: 23.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Jul 7 17:50:42 2008, MaxMem= 939524096 cpu: 1.6 (Enter /share/apps//g03/l401.exe) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 4.42D-02 ExpMax= 2.71D+05 ExpMxC= 9.06D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Harris En= -2597.56417779020 Initial guess orbital symmetries: Alpha Orbitals: 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) 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) Beta Orbitals: 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) 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) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 Leave Link 401 at Mon Jul 7 17:51:32 2008, MaxMem= 939524096 cpu: 113.0 (Enter /share/apps//g03/l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IEnd= 2106874 IEndB= 2106874 NGot= 939524096 MDV= 938029075 LenX= 938029075 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Petite list used in FoFDir. MinBra= 0 MaxBra= 3 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. E= -2589.14983941765 DIIS: error= 2.05D-01 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2589.14983941765 IErMin= 1 ErrMin= 2.05D-01 ErrMax= 2.05D-01 EMaxC= 1.00D-01 BMatC= 4.57D+01 BMatP= 4.57D+01 IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.771 Goal= None Shift= 0.000 Gap= 1.323 Goal= None Shift= 0.000 GapD= 0.771 DampG=2.000 DampE=0.125 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=8.15D-03 MaxDP=2.95D+00 OVMax= 9.38D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 2.03D-03 CP: 9.82D-01 E= -2591.79188661427 Delta-E= -2.642047196620 Rises=F Damp=T DIIS: error= 7.57D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2591.79188661427 IErMin= 2 ErrMin= 7.57D-02 ErrMax= 7.57D-02 EMaxC= 1.00D-01 BMatC= 9.37D+00 BMatP= 4.57D+01 IDIUse=3 WtCom= 2.43D-01 WtEn= 7.57D-01 Coeff-Com: -0.274D+00 0.127D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.665D-01 0.107D+01 Gap= 0.105 Goal= None Shift= 0.000 Gap= 0.111 Goal= None Shift= 0.000 RMSDP=2.63D-03 MaxDP=3.90D-01 DE=-2.64D+00 OVMax= 8.93D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.55D-03 CP: 9.03D-01 9.28D-01 E= -2592.52189792327 Delta-E= -0.730011309002 Rises=F Damp=F DIIS: error= 1.39D-01 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2592.52189792327 IErMin= 2 ErrMin= 7.57D-02 ErrMax= 1.39D-01 EMaxC= 1.00D-01 BMatC= 2.40D+01 BMatP= 9.37D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 100 forward-backward iterations Coeff-En: 0.347D+00 0.683D-02 0.646D+00 Coeff: 0.347D+00 0.683D-02 0.646D+00 Gap= 0.124 Goal= None Shift= 0.000 Gap= 0.511 Goal= None Shift= 0.000 RMSDP=2.62D-03 MaxDP=4.09D-01 DE=-7.30D-01 OVMax= 8.64D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.46D-03 CP: 9.62D-01 1.39D-01 4.51D-01 E= -2593.56945624237 Delta-E= -1.047558319092 Rises=F Damp=F DIIS: error= 1.07D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2593.56945624237 IErMin= 2 ErrMin= 7.57D-02 ErrMax= 1.07D-01 EMaxC= 1.00D-01 BMatC= 1.46D+01 BMatP= 9.37D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.418D+00 0.582D+00 Coeff: 0.000D+00 0.000D+00 0.418D+00 0.582D+00 Gap= 0.243 Goal= None Shift= 0.000 Gap= 0.087 Goal= None Shift= 0.000 RMSDP=1.70D-03 MaxDP=1.18D-01 DE=-1.05D+00 OVMax= 5.48D-01 Cycle 5 Pass 1 IDiag 1: RMSU= 8.84D-04 CP: 9.21D-01 4.61D-01 8.02D-01 3.92D-01 E= -2595.12428760453 Delta-E= -1.554831362164 Rises=F Damp=F DIIS: error= 3.09D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2595.12428760453 IErMin= 5 ErrMin= 3.09D-02 ErrMax= 3.09D-02 EMaxC= 1.00D-01 BMatC= 1.25D+00 BMatP= 9.37D+00 IDIUse=3 WtCom= 6.91D-01 WtEn= 3.09D-01 Coeff-Com: -0.122D+00 0.147D+00-0.755D-01 0.264D+00 0.787D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.115D+00 0.885D+00 Coeff: -0.846D-01 0.101D+00-0.522D-01 0.218D+00 0.818D+00 Gap= 0.178 Goal= None Shift= 0.000 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=8.12D-04 MaxDP=6.71D-02 DE=-1.55D+00 OVMax= 3.54D-01 Cycle 6 Pass 1 IDiag 1: RMSU= 5.59D-04 CP: 9.26D-01 3.05D-01 7.41D-01 7.02D-01 8.58D-01 E= -2595.28893153551 Delta-E= -0.164643930977 Rises=F Damp=F DIIS: error= 2.94D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2595.28893153551 IErMin= 6 ErrMin= 2.94D-02 ErrMax= 2.94D-02 EMaxC= 1.00D-01 BMatC= 3.53D-01 BMatP= 1.25D+00 IDIUse=3 WtCom= 7.06D-01 WtEn= 2.94D-01 Coeff-Com: -0.432D-01 0.630D-01-0.450D-01 0.178D-01 0.387D+00 0.620D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.112D+00 0.888D+00 Coeff: -0.305D-01 0.445D-01-0.317D-01 0.125D-01 0.306D+00 0.699D+00 Gap= 0.204 Goal= None Shift= 0.000 Gap= 0.347 Goal= None Shift= 0.000 RMSDP=4.96D-04 MaxDP=3.11D-02 DE=-1.65D-01 OVMax= 1.56D-01 Cycle 7 Pass 1 IDiag 1: RMSU= 3.30D-04 CP: 9.20D-01 3.98D-01 7.64D-01 5.46D-01 1.07D+00 CP: 8.38D-01 E= -2595.37232976675 Delta-E= -0.083398231244 Rises=F Damp=F DIIS: error= 7.92D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2595.37232976675 IErMin= 7 ErrMin= 7.92D-03 ErrMax= 7.92D-03 EMaxC= 1.00D-01 BMatC= 6.03D-02 BMatP= 3.53D-01 IDIUse=3 WtCom= 9.21D-01 WtEn= 7.92D-02 Coeff-Com: -0.142D-02 0.795D-02-0.134D-02-0.144D-01-0.784D-01 0.205D+00 Coeff-Com: 0.882D+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: -0.131D-02 0.732D-02-0.123D-02-0.132D-01-0.722D-01 0.189D+00 Coeff: 0.892D+00 Gap= 0.207 Goal= None Shift= 0.000 Gap= 0.305 Goal= None Shift= 0.000 RMSDP=2.95D-04 MaxDP=2.63D-02 DE=-8.34D-02 OVMax= 1.82D-01 Cycle 8 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 9.20D-01 3.92D-01 7.44D-01 5.57D-01 1.02D+00 CP: 1.12D+00 1.56D+00 E= -2595.41600037782 Delta-E= -0.043670611073 Rises=F Damp=F DIIS: error= 7.51D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2595.41600037782 IErMin= 8 ErrMin= 7.51D-03 ErrMax= 7.51D-03 EMaxC= 1.00D-01 BMatC= 3.08D-02 BMatP= 6.03D-02 IDIUse=3 WtCom= 9.25D-01 WtEn= 7.51D-02 Coeff-Com: -0.142D-02 0.101D-02 0.264D-01 0.722D-02-0.205D-01-0.171D+00 Coeff-Com: -0.124D+00 0.128D+01 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: -0.132D-02 0.933D-03 0.244D-01 0.668D-02-0.189D-01-0.158D+00 Coeff: -0.115D+00 0.126D+01 Gap= 0.229 Goal= None Shift= 0.000 Gap= 0.332 Goal= None Shift= 0.000 RMSDP=2.86D-04 MaxDP=1.95D-02 DE=-4.37D-02 OVMax= 1.54D-01 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 9.18D-01 4.22D-01 7.39D-01 5.18D-01 9.51D-01 CP: 1.20D+00 2.12D+00 1.99D+00 E= -2595.44345780894 Delta-E= -0.027457431117 Rises=F Damp=F DIIS: error= 3.57D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -2595.44345780894 IErMin= 9 ErrMin= 3.57D-03 ErrMax= 3.57D-03 EMaxC= 1.00D-01 BMatC= 1.30D-02 BMatP= 3.08D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.57D-02 Coeff-Com: -0.140D-01 0.183D-01-0.505D-02 0.131D-01 0.123D+00 0.109D+00 Coeff-Com: -0.143D+00-0.651D+00 0.155D+01 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 0.000D+00 0.100D+01 Coeff: -0.135D-01 0.177D-01-0.487D-02 0.126D-01 0.119D+00 0.105D+00 Coeff: -0.138D+00-0.628D+00 0.153D+01 Gap= 0.252 Goal= None Shift= 0.000 Gap= 0.346 Goal= None Shift= 0.000 RMSDP=1.85D-04 MaxDP=1.45D-02 DE=-2.75D-02 OVMax= 9.35D-02 Cycle 10 Pass 1 IDiag 1: RMSU= 6.74D-05 CP: 9.18D-01 4.47D-01 7.42D-01 4.86D-01 9.02D-01 CP: 1.17D+00 2.30D+00 2.74D+00 1.72D+00 E= -2595.45446805558 Delta-E= -0.011010246639 Rises=F Damp=F DIIS: error= 1.87D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -2595.45446805558 IErMin=10 ErrMin= 1.87D-03 ErrMax= 1.87D-03 EMaxC= 1.00D-01 BMatC= 3.30D-03 BMatP= 1.30D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.87D-02 Coeff-Com: -0.285D-02 0.459D-02-0.908D-02 0.217D-02 0.336D-01 0.848D-01 Coeff-Com: 0.251D-01-0.604D+00 0.340D+00 0.113D+01 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 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.280D-02 0.450D-02-0.891D-02 0.213D-02 0.329D-01 0.833D-01 Coeff: 0.246D-01-0.593D+00 0.334D+00 0.112D+01 Gap= 0.279 Goal= None Shift= 0.000 Gap= 0.363 Goal= None Shift= 0.000 RMSDP=1.26D-04 MaxDP=1.20D-02 DE=-1.10D-02 OVMax= 5.51D-02 Cycle 11 Pass 1 IDiag 1: RMSU= 4.84D-05 CP: 9.17D-01 4.58D-01 7.43D-01 4.66D-01 8.81D-01 CP: 1.16D+00 2.40D+00 3.00D+00 2.46D+00 1.54D+00 E= -2595.45912781664 Delta-E= -0.004659761060 Rises=F Damp=F DIIS: error= 8.05D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -2595.45912781664 IErMin=11 ErrMin= 8.05D-04 ErrMax= 8.05D-04 EMaxC= 1.00D-01 BMatC= 1.71D-03 BMatP= 3.30D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.05D-03 Coeff-Com: 0.101D-02-0.161D-02 0.327D-03-0.320D-03-0.508D-02-0.120D-01 Coeff-Com: -0.969D-01 0.276D+00-0.179D+00-0.399D+00 0.142D+01 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 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.100D-02-0.160D-02 0.324D-03-0.317D-03-0.504D-02-0.119D-01 Coeff: -0.961D-01 0.274D+00-0.177D+00-0.396D+00 0.141D+01 Gap= 0.292 Goal= None Shift= 0.000 Gap= 0.371 Goal= None Shift= 0.000 RMSDP=6.59D-05 MaxDP=7.61D-03 DE=-4.66D-03 OVMax= 1.93D-02 Cycle 12 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 9.17D-01 4.55D-01 7.43D-01 4.63D-01 8.78D-01 CP: 1.17D+00 2.41D+00 3.00D+00 2.70D+00 1.96D+00 CP: 1.98D+00 E= -2595.46073801064 Delta-E= -0.001610193998 Rises=F Damp=F DIIS: error= 4.48D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -2595.46073801064 IErMin=12 ErrMin= 4.48D-04 ErrMax= 4.48D-04 EMaxC= 1.00D-01 BMatC= 4.64D-04 BMatP= 1.71D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.48D-03 Coeff-Com: 0.529D-03-0.610D-03 0.111D-02-0.173D-02-0.202D-02-0.738D-02 Coeff-Com: -0.984D-02 0.184D+00-0.111D+00-0.489D+00 0.256D+00 0.118D+01 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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.527D-03-0.607D-03 0.110D-02-0.172D-02-0.201D-02-0.735D-02 Coeff: -0.980D-02 0.183D+00-0.111D+00-0.487D+00 0.255D+00 0.118D+01 Gap= 0.295 Goal= None Shift= 0.000 Gap= 0.373 Goal= None Shift= 0.000 RMSDP=4.39D-05 MaxDP=5.36D-03 DE=-1.61D-03 OVMax= 1.46D-02 Cycle 13 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 9.17D-01 4.53D-01 7.43D-01 4.63D-01 8.79D-01 CP: 1.18D+00 2.40D+00 3.00D+00 2.85D+00 2.26D+00 CP: 2.56D+00 1.39D+00 E= -2595.46137786068 Delta-E= -0.000639850039 Rises=F Damp=F DIIS: error= 2.91D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -2595.46137786068 IErMin=13 ErrMin= 2.91D-04 ErrMax= 2.91D-04 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 4.64D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03 Coeff-Com: -0.153D-03 0.411D-03-0.635D-03 0.154D-04-0.428D-03-0.471D-03 Coeff-Com: 0.487D-01-0.917D-01-0.331D-01 0.134D+00-0.261D+00-0.109D-02 Coeff-Com: 0.121D+01 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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: -0.153D-03 0.410D-03-0.633D-03 0.154D-04-0.427D-03-0.470D-03 Coeff: 0.486D-01-0.914D-01-0.330D-01 0.134D+00-0.260D+00-0.109D-02 Coeff: 0.120D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.376 Goal= None Shift= 0.000 RMSDP=3.16D-05 MaxDP=3.56D-03 DE=-6.40D-04 OVMax= 1.08D-02 Cycle 14 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 9.17D-01 4.56D-01 7.43D-01 4.58D-01 8.77D-01 CP: 1.17D+00 2.41D+00 3.00D+00 2.97D+00 2.46D+00 CP: 2.87D+00 1.81D+00 1.54D+00 E= -2595.46165872128 Delta-E= -0.000280860607 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -2595.46165872128 IErMin=14 ErrMin= 2.25D-04 ErrMax= 2.25D-04 EMaxC= 1.00D-01 BMatC= 9.95D-05 BMatP= 2.61D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: -0.631D-03 0.700D-03-0.321D-03 0.153D-02 0.182D-02-0.434D-02 Coeff-Com: -0.846D-02-0.124D-01 0.324D-01 0.818D-01-0.107D+00-0.171D+00 Coeff-Com: 0.781D-02 0.118D+01 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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.630D-03 0.698D-03-0.320D-03 0.153D-02 0.182D-02-0.433D-02 Coeff: -0.844D-02-0.124D-01 0.324D-01 0.816D-01-0.107D+00-0.171D+00 Coeff: 0.779D-02 0.118D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=1.63D-05 MaxDP=1.40D-03 DE=-2.81D-04 OVMax= 6.10D-03 Cycle 15 Pass 1 IDiag 1: RMSU= 7.13D-06 CP: 9.17D-01 4.56D-01 7.43D-01 4.58D-01 8.77D-01 CP: 1.17D+00 2.41D+00 3.00D+00 2.97D+00 2.50D+00 CP: 2.96D+00 2.03D+00 2.10D+00 1.65D+00 E= -2595.46180477034 Delta-E= -0.000146049058 Rises=F Damp=F DIIS: error= 2.24D-04 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -2595.46180477034 IErMin=15 ErrMin= 2.24D-04 ErrMax= 2.24D-04 EMaxC= 1.00D-01 BMatC= 8.68D-05 BMatP= 9.95D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.355D-03 0.409D-03-0.280D-03 0.773D-03 0.277D-02-0.117D-02 Coeff-Com: -0.133D-01 0.159D-01 0.221D-01-0.222D-02-0.473D-01 0.295D-01 Coeff-Com: -0.134D+00 0.183D+00 0.943D+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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.354D-03 0.408D-03-0.279D-03 0.771D-03 0.277D-02-0.117D-02 Coeff: -0.133D-01 0.159D-01 0.221D-01-0.221D-02-0.472D-01 0.294D-01 Coeff: -0.133D+00 0.183D+00 0.944D+00 Gap= 0.300 Goal= None Shift= 0.000 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.14D-03 DE=-1.46D-04 OVMax= 5.08D-03 Cycle 16 Pass 1 IDiag 1: RMSU= 3.62D-06 CP: 9.17D-01 4.55D-01 7.43D-01 4.59D-01 8.77D-01 CP: 1.17D+00 2.41D+00 3.00D+00 2.94D+00 2.50D+00 CP: 2.97D+00 2.12D+00 2.41D+00 2.14D+00 1.77D+00 E= -2595.46190350465 Delta-E= -0.000098734310 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -2595.46190350465 IErMin=15 ErrMin= 2.24D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 7.44D-05 BMatP= 8.68D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: -0.366D-03 0.421D-03-0.285D-03 0.794D-03 0.283D-02-0.118D-02 Coeff-Com: -0.137D-01 0.163D-01 0.236D-01-0.189D-02-0.481D-01 0.280D-01 Coeff-Com: -0.142D+00 0.197D+00 0.994D+00-0.552D-01 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 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.365D-03 0.421D-03-0.284D-03 0.792D-03 0.282D-02-0.118D-02 Coeff: -0.137D-01 0.162D-01 0.236D-01-0.188D-02-0.480D-01 0.280D-01 Coeff: -0.142D+00 0.197D+00 0.992D+00-0.529D-01 Gap= 0.300 Goal= None Shift= 0.000 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=5.01D-07 MaxDP=6.29D-05 DE=-9.87D-05 OVMax= 2.74D-04 Cycle 17 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.17D-01 4.55D-01 7.43D-01 4.59D-01 8.77D-01 CP: 1.17D+00 2.41D+00 3.00D+00 2.94D+00 2.50D+00 CP: 2.97D+00 2.12D+00 2.40D+00 2.11D+00 1.73D+00 CP: 9.54D-01 E= -2595.46189861549 Delta-E= 0.000004889158 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 17 NSaved= 17. NSaved=17 IEnMin=16 EnMin= -2595.46190350465 IErMin=15 ErrMin= 2.24D-04 ErrMax= 2.41D-04 EMaxC= 1.00D-01 BMatC= 7.42D-05 BMatP= 7.44D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Large coefficients: NSaved= 17 BigCof= 70.91 CofMax= 10.00 Det=-1.27D-09 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 71.29 CofMax= 10.00 Det=-1.28D-09 Inversion failed. Reducing to 15 matrices. Large coefficients: NSaved= 15 BigCof= 70.52 CofMax= 10.00 Det=-1.30D-09 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 68.72 CofMax= 10.00 Det=-1.33D-09 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 69.91 CofMax= 10.00 Det=-1.35D-09 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 69.34 CofMax= 10.00 Det=-1.35D-09 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 68.47 CofMax= 10.00 Det=-1.42D-09 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 63.32 CofMax= 10.00 Det=-1.48D-09 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 60.59 CofMax= 10.00 Det=-1.51D-09 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 60.54 CofMax= 10.00 Det=-1.51D-09 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 61.12 CofMax= 10.00 Det=-1.52D-09 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 44.44 CofMax= 10.00 Det=-1.66D-09 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 44.27 CofMax= 10.00 Det=-1.67D-09 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 41.83 CofMax= 10.00 Det=-1.68D-09 Inversion failed. Reducing to 3 matrices. Large coefficients: NSaved= 3 BigCof= 32.68 CofMax= 10.00 Det=-2.11D-09 Inversion failed. Reducing to 2 matrices. Large coefficients: NSaved= 2 BigCof= 32.33 CofMax= 10.00 Det=-2.11D-09 Coeff-Com: -0.313D+02 0.323D+02 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.313D+02 0.323D+02 Gap= 0.300 Goal= None Shift= 0.000 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=1.09D-03 DE= 4.89D-06 OVMax= 4.42D-03 Cycle 18 Pass 1 IDiag 1: RMSU= 2.01D-06 CP: 9.17D-01 4.55D-01 7.43D-01 4.60D-01 8.77D-01 CP: 1.17D+00 2.41D+00 3.00D+00 2.94D+00 2.48D+00 CP: 2.96D+00 2.08D+00 2.24D+00 1.80D+00 1.28D+00 CP: 1.17D-01 3.00D+00 E= -2595.46183298112 Delta-E= 0.000065634369 Rises=F Damp=F DIIS: error= 2.71D-04 at cycle 18 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -2595.46190350465 IErMin= 2 ErrMin= 2.41D-04 ErrMax= 2.71D-04 EMaxC= 1.00D-01 BMatC= 7.07D-05 BMatP= 7.42D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Large coefficients: NSaved= 3 BigCof= 55.95 CofMax= 10.00 Det=-1.91D-09 Inversion failed. Reducing to 2 matrices. Coeff-Com: 0.424D+00 0.576D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.423D+00 0.577D+00 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=1.68D-03 DE= 6.56D-05 OVMax= 7.07D-03 Cycle 19 Pass 1 IDiag 1: RMSU= 7.18D-07 CP: 9.17D-01 4.55D-01 7.43D-01 4.59D-01 8.77D-01 CP: 1.17D+00 2.41D+00 3.00D+00 2.94D+00 2.51D+00 CP: 2.98D+00 2.16D+00 2.50D+00 2.40D+00 2.18D+00 CP: 1.41D+00 -3.00D+00 6.00D-02 E= -2595.46195057569 Delta-E= -0.000117594569 Rises=F Damp=F DIIS: error= 2.51D-04 at cycle 19 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2595.46195057569 IErMin= 1 ErrMin= 2.41D-04 ErrMax= 2.51D-04 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 7.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Coeff-Com: 0.103D+01 0.573D+00-0.606D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.103D+01 0.572D+00-0.602D+00 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=3.97D-04 DE=-1.18D-04 OVMax= 1.72D-03 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2595.46191887186 Delta-E= 0.000031703831 Rises=F Damp=F DIIS: error= 2.47D-04 at cycle 20 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -2595.46195057569 IErMin= 1 ErrMin= 2.41D-04 ErrMax= 2.47D-04 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 7.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.24D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.100D+01 0.324D+00-0.723D+01 0.690D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.100D+01 0.324D+00-0.723D+01 0.690D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=1.97D-05 MaxDP=2.49D-03 DE= 3.17D-05 OVMax= 1.08D-02 Cycle 21 Pass 1 IDiag 1: RMSU= 1.97D-05 CP: 1.00D+00 E= -2595.46173247250 Delta-E= 0.000186399358 Rises=F Damp=F DIIS: error= 2.19D-04 at cycle 21 NSaved= 5. NSaved= 5 IEnMin= 3 EnMin= -2595.46195057569 IErMin= 5 ErrMin= 2.19D-04 ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 6.74D-05 BMatP= 7.07D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.471D+01 0.875D-01-0.401D+01 0.674D+01 0.290D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.471D+01 0.875D-01-0.401D+01 0.674D+01 0.290D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.376 Goal= None Shift= 0.000 RMSDP=3.41D-05 MaxDP=4.48D-03 DE= 1.86D-04 OVMax= 1.97D-02 Cycle 22 Pass 1 IDiag 1: RMSU= 6.32D-06 CP: 1.00D+00 2.70D+00 E= -2595.46145076430 Delta-E= 0.000281708201 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 22 NSaved= 6. NSaved= 6 IEnMin= 3 EnMin= -2595.46195057569 IErMin= 6 ErrMin= 1.67D-04 ErrMax= 1.67D-04 EMaxC= 1.00D-01 BMatC= 6.10D-05 BMatP= 6.74D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.331D+01 0.919D+00 0.255D+01-0.992D+00-0.191D+00 0.203D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.331D+01 0.919D+00 0.255D+01-0.992D+00-0.191D+00 0.203D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.375 Goal= None Shift= 0.000 RMSDP=3.89D-05 MaxDP=5.11D-03 DE= 2.82D-04 OVMax= 2.36D-02 Cycle 23 Pass 1 IDiag 1: RMSU= 3.13D-05 CP: 1.00D+00 3.00D+00 2.79D+00 E= -2595.46120891607 Delta-E= 0.000241848231 Rises=F Damp=F DIIS: error= 1.43D-04 at cycle 23 NSaved= 7. NSaved= 7 IEnMin= 3 EnMin= -2595.46195057569 IErMin= 7 ErrMin= 1.43D-04 ErrMax= 1.43D-04 EMaxC= 1.00D-01 BMatC= 5.56D-05 BMatP= 6.10D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.223D+01 0.959D+00-0.325D+01 0.191D+01-0.222D+01-0.170D+00 Coeff-Com: 0.154D+01 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: 0.223D+01 0.959D+00-0.325D+01 0.191D+01-0.222D+01-0.170D+00 Coeff: 0.154D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.376 Goal= None Shift= 0.000 RMSDP=1.81D-05 MaxDP=2.26D-03 DE= 2.42D-04 OVMax= 1.07D-02 Cycle 24 Pass 1 IDiag 1: RMSU= 9.11D-06 CP: 1.00D+00 3.00D+00 3.00D+00 1.48D+00 E= -2595.46115469652 Delta-E= 0.000054219553 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 24 NSaved= 8. NSaved= 8 IEnMin= 3 EnMin= -2595.46195057569 IErMin= 8 ErrMin= 1.33D-04 ErrMax= 1.33D-04 EMaxC= 1.00D-01 BMatC= 3.65D-05 BMatP= 5.56D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: 0.218D+01-0.580D+00-0.573D+01 0.565D+01-0.323D+00-0.264D+01 Coeff-Com: -0.162D-01 0.245D+01 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: 0.218D+01-0.580D+00-0.573D+01 0.565D+01-0.323D+00-0.264D+01 Coeff: -0.162D-01 0.245D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.376 Goal= None Shift= 0.000 RMSDP=3.33D-05 MaxDP=3.45D-03 DE= 5.42D-05 OVMax= 1.68D-02 Cycle 25 Pass 1 IDiag 1: RMSU= 9.08D-06 CP: 1.00D+00 3.00D+00 3.00D+00 2.12D+00 3.00D+00 E= -2595.46114506164 Delta-E= 0.000009634874 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 25 NSaved= 9. NSaved= 9 IEnMin= 3 EnMin= -2595.46195057569 IErMin= 9 ErrMin= 1.22D-04 ErrMax= 1.22D-04 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 3.65D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Rare condition: small coef for last iteration: 0.000D+00 Coeff-Com: -0.187D+01-0.621D+00 0.203D+01-0.488D+00 0.993D+00 0.488D+00 Coeff-Com: -0.131D+01 0.904D-01 0.169D+01 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 0.000D+00 0.100D+01 Coeff: -0.187D+01-0.621D+00 0.203D+01-0.488D+00 0.993D+00 0.488D+00 Coeff: -0.131D+01 0.904D-01 0.169D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.377 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=2.50D-03 DE= 9.63D-06 OVMax= 9.86D-03 Cycle 26 Pass 1 IDiag 1: RMSU= 8.73D-06 CP: 1.00D+00 3.00D+00 3.00D+00 2.27D+00 3.00D+00 CP: 3.00D+00 E= -2595.46119245591 Delta-E= -0.000047394266 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 26 NSaved= 10. NSaved=10 IEnMin= 3 EnMin= -2595.46195057569 IErMin=10 ErrMin= 1.05D-04 ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 2.12D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: 0.526D+00 0.281D+00 0.997D+00-0.154D+01-0.719D+00 0.768D+00 Coeff-Com: 0.366D+00-0.107D+01-0.143D+00 0.153D+01 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 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.525D+00 0.280D+00 0.996D+00-0.153D+01-0.718D+00 0.767D+00 Coeff: 0.366D+00-0.107D+01-0.142D+00 0.153D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=1.88D-03 DE=-4.74D-05 OVMax= 5.75D-03 Cycle 27 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 3.00D+00 3.00D+00 2.19D+00 3.00D+00 CP: 3.00D+00 2.42D+00 E= -2595.46123274542 Delta-E= -0.000040289510 Rises=F Damp=F DIIS: error= 9.82D-05 at cycle 27 NSaved= 11. NSaved=11 IEnMin= 3 EnMin= -2595.46195057569 IErMin=11 ErrMin= 9.82D-05 ErrMax= 9.82D-05 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D+01 0.971D-02-0.231D+01 0.105D+01-0.978D+00-0.810D+00 Coeff-Com: 0.108D+01-0.577D-02-0.765D+00-0.120D+00 0.150D+01 Coeff: 0.235D+01 0.971D-02-0.231D+01 0.105D+01-0.978D+00-0.810D+00 Coeff: 0.108D+01-0.577D-02-0.765D+00-0.120D+00 0.150D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=9.49D-06 MaxDP=9.07D-04 DE=-4.03D-05 OVMax= 2.89D-03 Cycle 28 Pass 1 IDiag 1: RMSU= 3.65D-06 CP: 1.00D+00 3.00D+00 3.00D+00 2.16D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.53D+00 E= -2595.46125737479 Delta-E= -0.000024629368 Rises=F Damp=F DIIS: error= 8.75D-05 at cycle 28 NSaved= 12. NSaved=12 IEnMin= 3 EnMin= -2595.46195057569 IErMin=12 ErrMin= 8.75D-05 ErrMax= 8.75D-05 EMaxC= 1.00D-01 BMatC= 8.91D-06 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.774D+00-0.270D+00-0.124D+01 0.101D+01 0.769D-01-0.755D+00 Coeff-Com: -0.441D-01 0.620D+00 0.170D+00-0.866D+00-0.334D+00 0.186D+01 Coeff: 0.774D+00-0.270D+00-0.124D+01 0.101D+01 0.769D-01-0.755D+00 Coeff: -0.441D-01 0.620D+00 0.170D+00-0.866D+00-0.334D+00 0.186D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.26D-03 DE=-2.46D-05 OVMax= 3.66D-03 Cycle 29 Pass 1 IDiag 1: RMSU= 5.29D-06 CP: 1.00D+00 3.00D+00 3.00D+00 2.18D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.17D+00 3.00D+00 E= -2595.46128592005 Delta-E= -0.000028545262 Rises=F Damp=F DIIS: error= 7.88D-05 at cycle 29 NSaved= 13. NSaved=13 IEnMin= 3 EnMin= -2595.46195057569 IErMin=13 ErrMin= 7.88D-05 ErrMax= 7.88D-05 EMaxC= 1.00D-01 BMatC= 7.39D-06 BMatP= 8.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D+01 0.364D-01 0.222D+01-0.121D+01 0.786D+00 0.666D+00 Coeff-Com: -0.849D+00 0.700D-01 0.500D+00 0.900D-01-0.108D+01-0.541D-02 Coeff-Com: 0.174D+01 Coeff: -0.195D+01 0.364D-01 0.222D+01-0.121D+01 0.786D+00 0.666D+00 Coeff: -0.849D+00 0.700D-01 0.500D+00 0.900D-01-0.108D+01-0.541D-02 Coeff: 0.174D+01 Gap= 0.300 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.18D-03 DE=-2.85D-05 OVMax= 3.90D-03 Cycle 30 Pass 1 IDiag 1: RMSU= 8.30D-06 CP: 1.00D+00 3.00D+00 3.00D+00 2.15D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.66D+00 3.00D+00 1.84D+00 E= -2595.46131600242 Delta-E= -0.000030082367 Rises=F Damp=F DIIS: error= 7.05D-05 at cycle 30 NSaved= 14. NSaved=14 IEnMin= 3 EnMin= -2595.46195057569 IErMin=14 ErrMin= 7.05D-05 ErrMax= 7.05D-05 EMaxC= 1.00D-01 BMatC= 6.53D-06 BMatP= 7.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D+00 0.282D+00 0.334D+00-0.653D+00-0.248D+00 0.307D+00 Coeff-Com: 0.157D+00-0.301D+00-0.381D+00 0.680D+00 0.637D+00-0.129D+01 Coeff-Com: -0.757D+00 0.212D+01 Coeff: 0.113D+00 0.282D+00 0.334D+00-0.653D+00-0.248D+00 0.307D+00 Coeff: 0.157D+00-0.301D+00-0.381D+00 0.680D+00 0.637D+00-0.129D+01 Coeff: -0.757D+00 0.212D+01 Gap= 0.300 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.22D-03 DE=-3.01D-05 OVMax= 4.04D-03 Cycle 31 Pass 1 IDiag 1: RMSU= 2.72D-06 CP: 1.00D+00 3.00D+00 3.00D+00 2.12D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 2.57D+00 CP: 2.01D+00 E= -2595.46134593863 Delta-E= -0.000029936213 Rises=F Damp=F DIIS: error= 7.06D-05 at cycle 31 NSaved= 15. NSaved=15 IEnMin= 3 EnMin= -2595.46195057569 IErMin=14 ErrMin= 7.05D-05 ErrMax= 7.06D-05 EMaxC= 1.00D-01 BMatC= 5.46D-06 BMatP= 6.53D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.174D+01-0.156D+00-0.170D+01 0.853D+00-0.486D+00-0.891D+00 Coeff-Com: 0.788D+00 0.203D+00-0.549D+00-0.333D+00 0.120D+01 0.470D+00 Coeff-Com: -0.239D+01-0.267D+00 0.252D+01 Coeff: 0.174D+01-0.156D+00-0.170D+01 0.853D+00-0.486D+00-0.891D+00 Coeff: 0.788D+00 0.203D+00-0.549D+00-0.333D+00 0.120D+01 0.470D+00 Coeff: -0.239D+01-0.267D+00 0.252D+01 Gap= 0.300 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.87D-05 MaxDP=2.17D-03 DE=-2.99D-05 OVMax= 7.57D-03 Cycle 32 Pass 1 IDiag 1: RMSU= 9.06D-06 CP: 1.00D+00 3.00D+00 3.00D+00 2.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 E= -2595.46139439094 Delta-E= -0.000048452304 Rises=F Damp=F DIIS: error= 7.90D-05 at cycle 32 NSaved= 16. NSaved=16 IEnMin= 3 EnMin= -2595.46195057569 IErMin=14 ErrMin= 7.05D-05 ErrMax= 7.90D-05 EMaxC= 1.00D-01 BMatC= 4.42D-06 BMatP= 5.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.747D+00-0.292D+00 0.234D+00-0.506D+00-0.121D+00-0.272D+00 Coeff-Com: 0.767D-01 0.145D+00 0.344D+00-0.521D+00-0.821D+00 0.144D+01 Coeff-Com: 0.435D+00-0.172D+01-0.759D-01 0.191D+01 Coeff: 0.747D+00-0.292D+00 0.234D+00-0.506D+00-0.121D+00-0.272D+00 Coeff: 0.767D-01 0.145D+00 0.344D+00-0.521D+00-0.821D+00 0.144D+01 Coeff: 0.435D+00-0.172D+01-0.759D-01 0.191D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.90D-05 MaxDP=2.27D-03 DE=-4.85D-05 OVMax= 7.63D-03 Cycle 33 Pass 1 IDiag 1: RMSU= 7.40D-06 CP: 1.00D+00 3.00D+00 3.00D+00 1.86D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.87D+00 E= -2595.46143453880 Delta-E= -0.000040147868 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 33 NSaved= 17. NSaved=17 IEnMin= 3 EnMin= -2595.46195057569 IErMin=14 ErrMin= 7.05D-05 ErrMax= 8.59D-05 EMaxC= 1.00D-01 BMatC= 3.54D-06 BMatP= 4.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-01 0.186D-01 0.549D+00-0.663D+00-0.135D+00 0.332D+00 Coeff-Com: -0.891D-01-0.254D+00 0.179D+00 0.310D+00-0.542D+00-0.220D+00 Coeff-Com: 0.755D+00 0.562D+00-0.121D+01-0.257D+00 0.160D+01 Coeff: 0.673D-01 0.186D-01 0.549D+00-0.663D+00-0.135D+00 0.332D+00 Coeff: -0.891D-01-0.254D+00 0.179D+00 0.310D+00-0.542D+00-0.220D+00 Coeff: 0.755D+00 0.562D+00-0.121D+01-0.257D+00 0.160D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.03D-05 MaxDP=1.20D-03 DE=-4.01D-05 OVMax= 3.91D-03 Cycle 34 Pass 1 IDiag 1: RMSU= 8.09D-06 CP: 1.00D+00 3.00D+00 3.00D+00 1.82D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 1.56D+00 E= -2595.46145345685 Delta-E= -0.000018918045 Rises=F Damp=F DIIS: error= 8.59D-05 at cycle 34 NSaved= 18. NSaved=18 IEnMin= 3 EnMin= -2595.46195057569 IErMin=14 ErrMin= 7.05D-05 ErrMax= 8.59D-05 EMaxC= 1.00D-01 BMatC= 2.60D-06 BMatP= 3.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D+00 0.192D+00-0.877D+00 0.967D+00 0.856D-01-0.719D-01 Coeff-Com: 0.148D-01 0.361D-01-0.335D+00 0.254D+00 0.878D+00-0.973D+00 Coeff-Com: -0.584D+00 0.955D+00 0.533D+00-0.142D+01-0.339D+00 0.197D+01 Coeff: -0.287D+00 0.192D+00-0.877D+00 0.967D+00 0.856D-01-0.719D-01 Coeff: 0.148D-01 0.361D-01-0.335D+00 0.254D+00 0.878D+00-0.973D+00 Coeff: -0.584D+00 0.955D+00 0.533D+00-0.142D+01-0.339D+00 0.197D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=9.71D-06 MaxDP=1.05D-03 DE=-1.89D-05 OVMax= 3.29D-03 Cycle 35 Pass 1 IDiag 1: RMSU= 1.64D-06 CP: 1.00D+00 3.00D+00 3.00D+00 1.81D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.08D+00 2.08D+00 E= -2595.46147011150 Delta-E= -0.000016654653 Rises=F Damp=F DIIS: error= 8.06D-05 at cycle 35 NSaved= 19. NSaved=19 IEnMin= 3 EnMin= -2595.46195057569 IErMin=14 ErrMin= 7.05D-05 ErrMax= 8.06D-05 EMaxC= 1.00D-01 BMatC= 2.36D-06 BMatP= 2.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D+00 0.971D-01 0.134D+00 0.283D+00 0.261D+00 0.404D-01 Coeff-Com: -0.169D+00 0.144D+00-0.397D-01-0.163D+00 0.317D+00-0.144D+00 Coeff-Com: -0.485D-01-0.249D+00 0.455D+00-0.116D-01-0.595D+00-0.268D+00 Coeff-Com: 0.169D+01 Coeff: -0.731D+00 0.971D-01 0.134D+00 0.283D+00 0.261D+00 0.404D-01 Coeff: -0.169D+00 0.144D+00-0.397D-01-0.163D+00 0.317D+00-0.144D+00 Coeff: -0.485D-01-0.249D+00 0.455D+00-0.116D-01-0.595D+00-0.268D+00 Coeff: 0.169D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=7.52D-06 MaxDP=8.68D-04 DE=-1.67D-05 OVMax= 2.76D-03 Cycle 36 Pass 1 IDiag 1: RMSU= 9.96D-07 CP: 1.00D+00 3.00D+00 3.00D+00 1.76D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.52D+00 2.85D+00 CP: 2.27D+00 E= -2595.46148257157 Delta-E= -0.000012460064 Rises=F Damp=F DIIS: error= 7.56D-05 at cycle 36 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=14 ErrMin= 7.05D-05 ErrMax= 7.56D-05 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 2.36D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.501D+00-0.889D-01 0.572D+00-0.820D+00-0.335D+00 0.196D+00 Coeff-Com: 0.145D+00-0.270D+00 0.215D+00 0.737D-02-0.536D+00 0.355D+00 Coeff-Com: 0.340D+00-0.191D+00-0.541D+00 0.699D+00 0.502D+00-0.115D+01 Coeff-Com: -0.849D+00 0.225D+01 Coeff: 0.501D+00-0.889D-01 0.572D+00-0.820D+00-0.335D+00 0.196D+00 Coeff: 0.145D+00-0.270D+00 0.215D+00 0.737D-02-0.536D+00 0.355D+00 Coeff: 0.340D+00-0.191D+00-0.541D+00 0.699D+00 0.502D+00-0.115D+01 Coeff: -0.849D+00 0.225D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=8.21D-06 MaxDP=1.09D-03 DE=-1.25D-05 OVMax= 3.34D-03 Cycle 37 Pass 1 IDiag 1: RMSU= 5.40D-06 CP: 1.00D+00 3.00D+00 3.00D+00 1.69D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.97D+00 3.00D+00 CP: 3.00D+00 2.86D+00 E= -2595.46149553447 Delta-E= -0.000012962902 Rises=F Damp=F DIIS: error= 7.25D-05 at cycle 37 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=13 ErrMin= 7.05D-05 ErrMax= 7.25D-05 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.115D+01-0.146D+00-0.511D+00-0.585D-01-0.531D+00-0.102D+00 Coeff-Com: 0.408D+00-0.276D+00 0.188D+00-0.866D-01-0.413D-01-0.365D+00 Coeff-Com: 0.657D+00-0.212D+00-0.320D+00 0.319D+00 0.108D+01-0.223D+01 Coeff-Com: -0.789D+00 0.286D+01 Coeff: 0.115D+01-0.146D+00-0.511D+00-0.585D-01-0.531D+00-0.102D+00 Coeff: 0.408D+00-0.276D+00 0.188D+00-0.866D-01-0.413D-01-0.365D+00 Coeff: 0.657D+00-0.212D+00-0.320D+00 0.319D+00 0.108D+01-0.223D+01 Coeff: -0.789D+00 0.286D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.45D-05 MaxDP=2.07D-03 DE=-1.30D-05 OVMax= 6.17D-03 Cycle 38 Pass 1 IDiag 1: RMSU= 6.64D-06 CP: 1.00D+00 3.00D+00 3.00D+00 1.60D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 E= -2595.46151505493 Delta-E= -0.000019520464 Rises=F Damp=F DIIS: error= 5.76D-05 at cycle 38 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 5.76D-05 ErrMax= 5.76D-05 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.65D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D+00 0.912D-01-0.158D+00 0.180D+00 0.408D-01 0.113D+00 Coeff-Com: -0.103D+00-0.398D-02 0.597D-01-0.463D-01 0.187D+00-0.202D+00 Coeff-Com: -0.589D-01 0.554D-01 0.203D-01 0.336D+00 0.251D+00-0.168D+01 Coeff-Com: 0.395D+00 0.172D+01 Coeff: -0.193D+00 0.912D-01-0.158D+00 0.180D+00 0.408D-01 0.113D+00 Coeff: -0.103D+00-0.398D-02 0.597D-01-0.463D-01 0.187D+00-0.202D+00 Coeff: -0.589D-01 0.554D-01 0.203D-01 0.336D+00 0.251D+00-0.168D+01 Coeff: 0.395D+00 0.172D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=2.09D-03 DE=-1.95D-05 OVMax= 6.01D-03 Cycle 39 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 3.00D+00 3.00D+00 1.53D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 2.40D+00 E= -2595.46152822452 Delta-E= -0.000013169585 Rises=F Damp=F DIIS: error= 3.91D-05 at cycle 39 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 3.91D-05 ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 9.20D-07 BMatP= 1.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D+00 0.143D+00 0.437D-01-0.714D-01 0.580D-01 0.174D+00 Coeff-Com: -0.165D+00-0.505D-02 0.696D-01 0.318D+00-0.436D+00-0.185D+00 Coeff-Com: 0.390D+00 0.141D+00-0.683D+00 0.718D+00 0.388D+00-0.107D+01 Coeff-Com: -0.366D-01 0.142D+01 Coeff: -0.209D+00 0.143D+00 0.437D-01-0.714D-01 0.580D-01 0.174D+00 Coeff: -0.165D+00-0.505D-02 0.696D-01 0.318D+00-0.436D+00-0.185D+00 Coeff: 0.390D+00 0.141D+00-0.683D+00 0.718D+00 0.388D+00-0.107D+01 Coeff: -0.366D-01 0.142D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=5.86D-06 MaxDP=9.18D-04 DE=-1.32D-05 OVMax= 2.51D-03 Cycle 40 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2595.46153218176 Delta-E= -0.000003957239 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 40 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 2.99D-05 ErrMax= 2.99D-05 EMaxC= 1.00D-01 BMatC= 3.82D-07 BMatP= 9.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.959D-01-0.427D-01 0.306D+00-0.203D+00 0.296D-01 0.270D-01 Coeff-Com: -0.730D-03-0.357D-01-0.187D+00 0.382D+00-0.555D-01-0.239D+00 Coeff-Com: 0.136D-01 0.213D+00-0.508D+00 0.692D+00 0.190D+00-0.101D+01 Coeff-Com: -0.348D+00 0.187D+01 Coeff: -0.959D-01-0.427D-01 0.306D+00-0.203D+00 0.296D-01 0.270D-01 Coeff: -0.730D-03-0.357D-01-0.187D+00 0.382D+00-0.555D-01-0.239D+00 Coeff: 0.136D-01 0.213D+00-0.508D+00 0.692D+00 0.190D+00-0.101D+01 Coeff: -0.348D+00 0.187D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=9.51D-04 DE=-3.96D-06 OVMax= 2.50D-03 Cycle 41 Pass 1 IDiag 1: RMSU= 6.10D-06 CP: 1.00D+00 E= -2595.46153490115 Delta-E= -0.000002719396 Rises=F Damp=F DIIS: error= 2.05D-05 at cycle 41 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 2.05D-05 ErrMax= 2.05D-05 EMaxC= 1.00D-01 BMatC= 5.07D-07 BMatP= 3.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.186D+00-0.193D-01 0.370D+00-0.225D+00 0.344D-01 0.429D-01 Coeff-Com: -0.811D-01-0.137D+00 0.279D+00 0.741D-01-0.176D+00-0.216D+00 Coeff-Com: 0.218D+00 0.170D+00 0.165D-01-0.229D+00 0.461D-01-0.106D+00 Coeff-Com: -0.213D+00 0.134D+01 Coeff: -0.186D+00-0.193D-01 0.370D+00-0.225D+00 0.344D-01 0.429D-01 Coeff: -0.811D-01-0.137D+00 0.279D+00 0.741D-01-0.176D+00-0.216D+00 Coeff: 0.218D+00 0.170D+00 0.165D-01-0.229D+00 0.461D-01-0.106D+00 Coeff: -0.213D+00 0.134D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=3.42D-06 MaxDP=4.90D-04 DE=-2.72D-06 OVMax= 1.29D-03 Cycle 42 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.53D+00 E= -2595.46153599679 Delta-E= -0.000001095637 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 42 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 1.30D-05 ErrMax= 1.30D-05 EMaxC= 1.00D-01 BMatC= 1.79D-07 BMatP= 3.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.853D-01 0.285D-01-0.571D-01-0.399D-01-0.363D-01 0.129D-01 Coeff-Com: 0.138D+00-0.286D+00 0.297D-01 0.326D+00-0.149D+00-0.445D+00 Coeff-Com: 0.652D+00 0.458D-01-0.546D+00 0.412D+00 0.377D+00-0.121D+01 Coeff-Com: -0.269D+00 0.193D+01 Coeff: 0.853D-01 0.285D-01-0.571D-01-0.399D-01-0.363D-01 0.129D-01 Coeff: 0.138D+00-0.286D+00 0.297D-01 0.326D+00-0.149D+00-0.445D+00 Coeff: 0.652D+00 0.458D-01-0.546D+00 0.412D+00 0.377D+00-0.121D+01 Coeff: -0.269D+00 0.193D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=2.81D-06 MaxDP=3.91D-04 DE=-1.10D-06 OVMax= 1.04D-03 Cycle 43 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.90D+00 2.05D+00 E= -2595.46153670207 Delta-E= -0.000000705281 Rises=F Damp=F DIIS: error= 1.03D-05 at cycle 43 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 1.03D-05 ErrMax= 1.03D-05 EMaxC= 1.00D-01 BMatC= 2.22D-07 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-01-0.180D-01 0.525D-03-0.623D-02 0.820D-02-0.212D-02 Coeff-Com: 0.357D-01-0.776D-01 0.264D-01 0.179D+00-0.413D-01-0.406D+00 Coeff-Com: 0.742D-01 0.408D+00-0.162D+00-0.291D+00 0.226D+00-0.353D-01 Coeff-Com: -0.241D+00 0.131D+01 Coeff: 0.144D-01-0.180D-01 0.525D-03-0.623D-02 0.820D-02-0.212D-02 Coeff: 0.357D-01-0.776D-01 0.264D-01 0.179D+00-0.413D-01-0.406D+00 Coeff: 0.742D-01 0.408D+00-0.162D+00-0.291D+00 0.226D+00-0.353D-01 Coeff: -0.241D+00 0.131D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=2.43D-04 DE=-7.05D-07 OVMax= 6.38D-04 Cycle 44 Pass 1 IDiag 1: RMSU= 4.84D-07 CP: 1.00D+00 2.14D+00 2.01D+00 1.57D+00 E= -2595.46153699206 Delta-E= -0.000000289986 Rises=F Damp=F DIIS: error= 6.54D-06 at cycle 44 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 6.54D-06 ErrMax= 6.54D-06 EMaxC= 1.00D-01 BMatC= 3.98D-08 BMatP= 1.79D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-01 0.338D-02 0.570D-01-0.444D-01-0.128D-01 0.177D-01 Coeff-Com: -0.420D-02-0.270D-01 0.349D-01 0.105D+00-0.172D+00-0.143D+00 Coeff-Com: 0.244D+00 0.240D-01-0.120D+00 0.934D-01 0.141D+00-0.584D+00 Coeff-Com: 0.962D-01 0.131D+01 Coeff: -0.184D-01 0.338D-02 0.570D-01-0.444D-01-0.128D-01 0.177D-01 Coeff: -0.420D-02-0.270D-01 0.349D-01 0.105D+00-0.172D+00-0.143D+00 Coeff: 0.244D+00 0.240D-01-0.120D+00 0.934D-01 0.141D+00-0.584D+00 Coeff: 0.962D-01 0.131D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.13D-06 MaxDP=1.52D-04 DE=-2.90D-07 OVMax= 4.14D-04 Cycle 45 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 1.00D+00 2.28D+00 2.25D+00 2.03D+00 1.10D+00 E= -2595.46153712282 Delta-E= -0.000000130764 Rises=F Damp=F DIIS: error= 5.00D-06 at cycle 45 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 5.00D-06 ErrMax= 5.00D-06 EMaxC= 1.00D-01 BMatC= 2.36D-08 BMatP= 3.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.987D-02 0.543D-03-0.288D-02-0.802D-03-0.264D-02-0.323D-02 Coeff-Com: 0.133D-01-0.692D-01 0.236D-01 0.155D+00-0.594D-01-0.136D+00 Coeff-Com: 0.568D-01 0.791D-01-0.654D-01 0.165D+00-0.620D-01-0.623D+00 Coeff-Com: 0.967D-01 0.142D+01 Coeff: 0.987D-02 0.543D-03-0.288D-02-0.802D-03-0.264D-02-0.323D-02 Coeff: 0.133D-01-0.692D-01 0.236D-01 0.155D+00-0.594D-01-0.136D+00 Coeff: 0.568D-01 0.791D-01-0.654D-01 0.165D+00-0.620D-01-0.623D+00 Coeff: 0.967D-01 0.142D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=7.25D-05 DE=-1.31D-07 OVMax= 2.32D-04 Cycle 46 Pass 1 IDiag 1: RMSU= 1.80D-07 CP: 1.00D+00 2.35D+00 2.22D+00 2.29D+00 1.65D+00 CP: 1.62D+00 E= -2595.46153718327 Delta-E= -0.000000060444 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 46 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 4.07D-06 ErrMax= 4.07D-06 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 2.36D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.415D-02-0.391D-02-0.123D-01 0.139D-01 0.173D-02-0.366D-02 Coeff-Com: -0.150D-01-0.350D-02 0.467D-01 0.340D-01-0.853D-01 0.450D-02 Coeff-Com: 0.736D-01-0.545D-01-0.105D+00 0.217D+00 0.159D-01-0.556D+00 Coeff-Com: 0.628D-02 0.142D+01 Coeff: 0.415D-02-0.391D-02-0.123D-01 0.139D-01 0.173D-02-0.366D-02 Coeff: -0.150D-01-0.350D-02 0.467D-01 0.340D-01-0.853D-01 0.450D-02 Coeff: 0.736D-01-0.545D-01-0.105D+00 0.217D+00 0.159D-01-0.556D+00 Coeff: 0.628D-02 0.142D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=5.36D-07 MaxDP=4.65D-05 DE=-6.04D-08 OVMax= 1.69D-04 Cycle 47 Pass 1 IDiag 1: RMSU= 1.08D-07 CP: 1.00D+00 2.42D+00 2.41D+00 2.37D+00 1.84D+00 CP: 2.35D+00 1.70D+00 E= -2595.46153720747 Delta-E= -0.000000024209 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 47 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 2.85D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.427D-02 0.140D-03-0.117D-01 0.934D-02-0.201D-02-0.196D-03 Coeff-Com: 0.764D-02-0.341D-01 0.300D-01 0.141D-01-0.357D-01 0.165D-01 Coeff-Com: 0.277D-01-0.112D+00 0.764D-01 0.227D+00-0.177D+00-0.493D+00 Coeff-Com: 0.273D+00 0.118D+01 Coeff: 0.427D-02 0.140D-03-0.117D-01 0.934D-02-0.201D-02-0.196D-03 Coeff: 0.764D-02-0.341D-01 0.300D-01 0.141D-01-0.357D-01 0.165D-01 Coeff: 0.277D-01-0.112D+00 0.764D-01 0.227D+00-0.177D+00-0.493D+00 Coeff: 0.273D+00 0.118D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=2.36D-05 DE=-2.42D-08 OVMax= 9.14D-05 Cycle 48 Pass 1 IDiag 1: RMSU= 7.25D-08 CP: 1.00D+00 2.44D+00 2.51D+00 2.39D+00 1.92D+00 CP: 2.68D+00 2.14D+00 1.52D+00 E= -2595.46153721730 Delta-E= -0.000000009831 Rises=F Damp=F DIIS: error= 1.87D-06 at cycle 48 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 1.87D-06 ErrMax= 1.87D-06 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 6.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.150D-02 0.936D-03 0.243D-03-0.358D-03 0.170D-03 0.715D-01 Coeff-Com: -0.915D-01-0.586D-01 0.111D+00-0.255D-01-0.679D-01 0.100D+00 Coeff-Com: 0.107D+00-0.287D+00-0.645D-01 0.516D+00 0.157D+00-0.100D+01 Coeff-Com: -0.591D+00 0.213D+01 Coeff: -0.150D-02 0.936D-03 0.243D-03-0.358D-03 0.170D-03 0.715D-01 Coeff: -0.915D-01-0.586D-01 0.111D+00-0.255D-01-0.679D-01 0.100D+00 Coeff: 0.107D+00-0.287D+00-0.645D-01 0.516D+00 0.157D+00-0.100D+01 Coeff: -0.591D+00 0.213D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=3.08D-05 DE=-9.83D-09 OVMax= 9.58D-05 Cycle 49 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 2.42D+00 2.55D+00 2.44D+00 2.21D+00 CP: 2.77D+00 3.00D+00 1.77D+00 2.15D+00 E= -2595.46153722846 Delta-E= -0.000000011159 Rises=F Damp=F DIIS: error= 1.23D-06 at cycle 49 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 1.23D-06 ErrMax= 1.23D-06 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 3.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.100D-01-0.993D-03 0.178D-01-0.111D-01 0.457D-02 0.735D-02 Coeff-Com: -0.126D-01-0.466D-02 0.125D-01 0.434D-02-0.254D-01 0.719D-01 Coeff-Com: -0.358D-01-0.150D+00 0.866D-01 0.208D+00-0.720D-01-0.401D+00 Coeff-Com: -0.110D-01 0.132D+01 Coeff: -0.100D-01-0.993D-03 0.178D-01-0.111D-01 0.457D-02 0.735D-02 Coeff: -0.126D-01-0.466D-02 0.125D-01 0.434D-02-0.254D-01 0.719D-01 Coeff: -0.358D-01-0.150D+00 0.866D-01 0.208D+00-0.720D-01-0.401D+00 Coeff: -0.110D-01 0.132D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=1.42D-05 DE=-1.12D-08 OVMax= 5.56D-05 Cycle 50 Pass 1 IDiag 1: RMSU= 5.75D-08 CP: 1.00D+00 2.43D+00 2.52D+00 2.46D+00 2.32D+00 CP: 2.83D+00 3.00D+00 1.82D+00 3.00D+00 1.55D+00 E= -2595.46153723306 Delta-E= -0.000000004597 Rises=F Damp=F DIIS: error= 1.16D-06 at cycle 50 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 1.16D-06 ErrMax= 1.16D-06 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 2.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.734D-03 0.481D-03 0.164D-02-0.431D-02 0.298D-02 0.376D-02 Coeff-Com: 0.253D-02-0.126D-01 0.115D-01 0.956D-02-0.685D-01 0.392D-01 Coeff-Com: 0.114D+00-0.735D-01-0.174D+00 0.221D+00 0.207D+00-0.464D+00 Coeff-Com: -0.665D+00 0.185D+01 Coeff: -0.734D-03 0.481D-03 0.164D-02-0.431D-02 0.298D-02 0.376D-02 Coeff: 0.253D-02-0.126D-01 0.115D-01 0.956D-02-0.685D-01 0.392D-01 Coeff: 0.114D+00-0.735D-01-0.174D+00 0.221D+00 0.207D+00-0.464D+00 Coeff: -0.665D+00 0.185D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=2.37D-05 DE=-4.60D-09 OVMax= 5.66D-05 Cycle 51 Pass 1 IDiag 1: RMSU= 6.58D-08 CP: 1.00D+00 2.41D+00 2.51D+00 2.49D+00 2.36D+00 CP: 2.85D+00 3.00D+00 1.65D+00 3.00D+00 2.37D+00 CP: 2.49D+00 E= -2595.46153723672 Delta-E= -0.000000003655 Rises=F Damp=F DIIS: error= 8.14D-07 at cycle 51 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 8.14D-07 ErrMax= 8.14D-07 EMaxC= 1.00D-01 BMatC= 1.16D-09 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.353D-03 0.243D-03 0.573D-03-0.199D-02 0.862D-03 0.648D-02 Coeff-Com: -0.776D-02-0.756D-02 0.975D-02-0.735D-02 0.487D-05 0.783D-01 Coeff-Com: -0.624D-01-0.121D+00 0.562D-01 0.269D+00 0.915D-01-0.121D+01 Coeff-Com: 0.159D+00 0.175D+01 Coeff: 0.353D-03 0.243D-03 0.573D-03-0.199D-02 0.862D-03 0.648D-02 Coeff: -0.776D-02-0.756D-02 0.975D-02-0.735D-02 0.487D-05 0.783D-01 Coeff: -0.624D-01-0.121D+00 0.562D-01 0.269D+00 0.915D-01-0.121D+01 Coeff: 0.159D+00 0.175D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.94D-07 MaxDP=2.26D-05 DE=-3.66D-09 OVMax= 5.95D-05 Cycle 52 Pass 1 IDiag 1: RMSU= 7.90D-08 CP: 1.00D+00 2.40D+00 2.44D+00 2.51D+00 2.38D+00 CP: 2.94D+00 3.00D+00 1.45D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.08D+00 E= -2595.46153723960 Delta-E= -0.000000002889 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 52 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 5.11D-07 ErrMax= 5.11D-07 EMaxC= 1.00D-01 BMatC= 4.71D-10 BMatP= 1.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.328D-02 0.636D-03 0.540D-02-0.271D-02 0.659D-04-0.992D-03 Coeff-Com: -0.570D-02-0.253D-02 0.686D-01-0.636D-01-0.906D-01 0.111D+00 Coeff-Com: 0.154D+00-0.297D+00-0.230D+00 0.601D+00 0.235D+00-0.851D+00 Coeff-Com: -0.323D+00 0.169D+01 Coeff: -0.328D-02 0.636D-03 0.540D-02-0.271D-02 0.659D-04-0.992D-03 Coeff: -0.570D-02-0.253D-02 0.686D-01-0.636D-01-0.906D-01 0.111D+00 Coeff: 0.154D+00-0.297D+00-0.230D+00 0.601D+00 0.235D+00-0.851D+00 Coeff: -0.323D+00 0.169D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.13D-05 DE=-2.89D-09 OVMax= 3.72D-05 Cycle 53 Pass 1 IDiag 1: RMSU= 3.46D-08 CP: 1.00D+00 2.40D+00 2.39D+00 2.52D+00 2.34D+00 CP: 3.00D+00 3.00D+00 1.48D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.93D+00 1.98D+00 E= -2595.46153724115 Delta-E= -0.000000001546 Rises=F Damp=F DIIS: error= 4.32D-07 at cycle 53 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 4.32D-07 ErrMax= 4.32D-07 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 4.71D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-02 0.829D-03-0.127D-02-0.187D-02-0.200D-02 0.872D-02 Coeff-Com: -0.630D-02-0.581D-02-0.661D-02-0.144D-01 0.539D-01 0.503D-01 Coeff-Com: -0.103D+00-0.136D+00 0.988D-01 0.318D+00 0.751D-01-0.621D+00 Coeff-Com: -0.235D+00 0.152D+01 Coeff: 0.416D-02 0.829D-03-0.127D-02-0.187D-02-0.200D-02 0.872D-02 Coeff: -0.630D-02-0.581D-02-0.661D-02-0.144D-01 0.539D-01 0.503D-01 Coeff: -0.103D+00-0.136D+00 0.988D-01 0.318D+00 0.751D-01-0.621D+00 Coeff: -0.235D+00 0.152D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=6.49D-08 MaxDP=7.69D-06 DE=-1.55D-09 OVMax= 2.45D-05 Cycle 54 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 2.40D+00 2.40D+00 2.52D+00 2.32D+00 CP: 3.00D+00 3.00D+00 1.74D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.37D+00 1.64D+00 E= -2595.46153724178 Delta-E= -0.000000000629 Rises=F Damp=F DIIS: error= 4.28D-07 at cycle 54 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 4.28D-07 ErrMax= 4.28D-07 EMaxC= 1.00D-01 BMatC= 1.78D-10 BMatP= 3.10D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.665D-02-0.795D-03-0.392D-02-0.500D-03-0.157D-02 0.666D-03 Coeff-Com: -0.307D-01 0.403D-01 0.465D-01-0.782D-01-0.644D-01 0.144D+00 Coeff-Com: 0.982D-01-0.246D+00-0.176D+00 0.362D+00 0.359D+00-0.941D+00 Coeff-Com: -0.320D+00 0.180D+01 Coeff: 0.665D-02-0.795D-03-0.392D-02-0.500D-03-0.157D-02 0.666D-03 Coeff: -0.307D-01 0.403D-01 0.465D-01-0.782D-01-0.644D-01 0.144D+00 Coeff: 0.982D-01-0.246D+00-0.176D+00 0.362D+00 0.359D+00-0.941D+00 Coeff: -0.320D+00 0.180D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=7.85D-08 MaxDP=6.45D-06 DE=-6.29D-10 OVMax= 2.88D-05 Cycle 55 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 2.40D+00 2.42D+00 2.51D+00 2.30D+00 CP: 3.00D+00 3.00D+00 2.04D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.60D+00 2.14D+00 2.25D+00 E= -2595.46153724270 Delta-E= -0.000000000919 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 55 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 3.98D-07 ErrMax= 3.98D-07 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 1.78D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-02-0.248D-03-0.211D-02-0.287D-03-0.706D-03-0.163D-01 Coeff-Com: 0.258D-01 0.281D-01-0.574D-01-0.534D-01 0.103D+00 0.102D+00 Coeff-Com: -0.142D+00-0.208D+00 0.135D+00 0.365D+00-0.206D+00-0.660D+00 Coeff-Com: 0.182D+00 0.140D+01 Coeff: 0.324D-02-0.248D-03-0.211D-02-0.287D-03-0.706D-03-0.163D-01 Coeff: 0.258D-01 0.281D-01-0.574D-01-0.534D-01 0.103D+00 0.102D+00 Coeff: -0.142D+00-0.208D+00 0.135D+00 0.365D+00-0.206D+00-0.660D+00 Coeff: 0.182D+00 0.140D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=6.76D-08 MaxDP=6.95D-06 DE=-9.19D-10 OVMax= 2.69D-05 Cycle 56 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 2.41D+00 2.44D+00 2.50D+00 2.29D+00 CP: 3.00D+00 3.00D+00 2.31D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.66D+00 2.30D+00 3.00D+00 CP: 2.34D+00 E= -2595.46153724319 Delta-E= -0.000000000494 Rises=F Damp=F DIIS: error= 3.71D-07 at cycle 56 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 3.71D-07 ErrMax= 3.71D-07 EMaxC= 1.00D-01 BMatC= 1.01D-10 BMatP= 1.23D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.859D-03 0.307D-03 0.830D-04 0.105D-03 0.390D-03-0.272D-03 Coeff-Com: -0.402D-02 0.593D-02 0.857D-03-0.344D-03-0.707D-02-0.907D-02 Coeff-Com: 0.608D-01-0.150D-01-0.135D+00 0.133D+00 0.274D+00-0.686D+00 Coeff-Com: -0.641D-01 0.145D+01 Coeff: -0.859D-03 0.307D-03 0.830D-04 0.105D-03 0.390D-03-0.272D-03 Coeff: -0.402D-02 0.593D-02 0.857D-03-0.344D-03-0.707D-02-0.907D-02 Coeff: 0.608D-01-0.150D-01-0.135D+00 0.133D+00 0.274D+00-0.686D+00 Coeff: -0.641D-01 0.145D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=4.37D-08 MaxDP=3.90D-06 DE=-4.94D-10 OVMax= 1.45D-05 Cycle 57 Pass 1 IDiag 1: RMSU= 1.41D-08 CP: 1.00D+00 2.41D+00 2.45D+00 2.50D+00 2.28D+00 CP: 3.00D+00 3.00D+00 2.44D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.74D+00 2.49D+00 3.00D+00 CP: 3.00D+00 2.73D+00 E= -2595.46153724349 Delta-E= -0.000000000300 Rises=F Damp=F DIIS: error= 3.50D-07 at cycle 57 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 3.50D-07 ErrMax= 3.50D-07 EMaxC= 1.00D-01 BMatC= 8.80D-11 BMatP= 1.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-02 0.381D-04 0.945D-03 0.763D-04 0.543D-03-0.973D-02 Coeff-Com: 0.158D-01 0.137D-01-0.266D-01-0.237D-01 0.174D-01 0.891D-01 Coeff-Com: 0.482D-02-0.180D+00-0.336D-02 0.359D+00-0.659D-01-0.584D+00 Coeff-Com: -0.912D-01 0.148D+01 Coeff: -0.156D-02 0.381D-04 0.945D-03 0.763D-04 0.543D-03-0.973D-02 Coeff: 0.158D-01 0.137D-01-0.266D-01-0.237D-01 0.174D-01 0.891D-01 Coeff: 0.482D-02-0.180D+00-0.336D-02 0.359D+00-0.659D-01-0.584D+00 Coeff: -0.912D-01 0.148D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=3.00D-06 DE=-3.00D-10 OVMax= 1.01D-05 Cycle 58 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 2.42D+00 2.45D+00 2.50D+00 2.28D+00 CP: 3.00D+00 3.00D+00 2.50D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.78D+00 2.64D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.75D+00 E= -2595.46153724376 Delta-E= -0.000000000267 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 58 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 3.33D-07 ErrMax= 3.33D-07 EMaxC= 1.00D-01 BMatC= 7.61D-11 BMatP= 8.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.196D-02-0.217D-03-0.802D-03-0.621D-04-0.941D-03-0.837D-02 Coeff-Com: 0.376D-02 0.273D-02 0.237D-01-0.598D-02-0.843D-01-0.100D-01 Coeff-Com: 0.213D+00-0.890D-01-0.485D+00 0.697D+00 0.276D+00-0.117D+01 Coeff-Com: -0.711D+00 0.235D+01 Coeff: 0.196D-02-0.217D-03-0.802D-03-0.621D-04-0.941D-03-0.837D-02 Coeff: 0.376D-02 0.273D-02 0.237D-01-0.598D-02-0.843D-01-0.100D-01 Coeff: 0.213D+00-0.890D-01-0.485D+00 0.697D+00 0.276D+00-0.117D+01 Coeff: -0.711D+00 0.235D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=4.58D-06 DE=-2.67D-10 OVMax= 1.60D-05 Cycle 59 Pass 1 IDiag 1: RMSU= 6.80D-09 CP: 1.00D+00 2.42D+00 2.45D+00 2.50D+00 2.28D+00 CP: 3.00D+00 3.00D+00 2.59D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.85D+00 2.84D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.78D+00 2.87D+00 E= -2595.46153724404 Delta-E= -0.000000000276 Rises=F Damp=F DIIS: error= 3.14D-07 at cycle 59 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 3.14D-07 ErrMax= 3.14D-07 EMaxC= 1.00D-01 BMatC= 7.71D-11 BMatP= 7.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.257D-03-0.517D-03 0.476D-03 0.938D-04 0.266D-02 Coeff-Com: 0.408D-03-0.162D-01-0.394D-02 0.745D-01-0.915D-01 0.326D-01 Coeff-Com: 0.812D-01-0.219D+00 0.725D-01 0.181D+00 0.199D+00-0.899D+00 Coeff-Com: -0.343D+00 0.193D+01 Coeff: 0.218D-03-0.257D-03-0.517D-03 0.476D-03 0.938D-04 0.266D-02 Coeff: 0.408D-03-0.162D-01-0.394D-02 0.745D-01-0.915D-01 0.326D-01 Coeff: 0.812D-01-0.219D+00 0.725D-01 0.181D+00 0.199D+00-0.899D+00 Coeff: -0.343D+00 0.193D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=5.12D-06 DE=-2.76D-10 OVMax= 1.30D-05 Cycle 60 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -2595.46153724447 Delta-E= -0.000000000429 Rises=F Damp=F DIIS: error= 2.88D-07 at cycle 60 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 2.88D-07 ErrMax= 2.88D-07 EMaxC= 1.00D-01 BMatC= 5.83D-11 BMatP= 7.61D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-02 0.131D-03 0.173D-02-0.356D-04 0.110D-02 0.254D-01 Coeff-Com: -0.230D-01-0.437D-01 0.965D-01 0.425D-01-0.206D+00-0.437D-02 Coeff-Com: 0.441D+00-0.392D+00-0.396D+00 0.942D+00 0.759D+00-0.195D+01 Coeff-Com: -0.655D+00 0.236D+01 Coeff: -0.287D-02 0.131D-03 0.173D-02-0.356D-04 0.110D-02 0.254D-01 Coeff: -0.230D-01-0.437D-01 0.965D-01 0.425D-01-0.206D+00-0.437D-02 Coeff: 0.441D+00-0.392D+00-0.396D+00 0.942D+00 0.759D+00-0.195D+01 Coeff: -0.655D+00 0.236D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=7.20D-06 DE=-4.29D-10 OVMax= 1.65D-05 Cycle 61 Pass 1 IDiag 1: RMSU= 5.50D-08 CP: 1.00D+00 E= -2595.46153724499 Delta-E= -0.000000000523 Rises=F Damp=F DIIS: error= 2.53D-07 at cycle 61 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 2.53D-07 ErrMax= 2.53D-07 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 5.83D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-02 0.525D-03 0.129D-02 0.350D-03 0.769D-03 0.108D-01 Coeff-Com: -0.289D-01-0.236D-01 0.250D+00-0.275D+00-0.212D+00 0.651D+00 Coeff-Com: -0.219D+00-0.656D+00 0.123D+00 0.182D+01-0.539D-01-0.293D+01 Coeff-Com: -0.106D+00 0.266D+01 Coeff: -0.291D-02 0.525D-03 0.129D-02 0.350D-03 0.769D-03 0.108D-01 Coeff: -0.289D-01-0.236D-01 0.250D+00-0.275D+00-0.212D+00 0.651D+00 Coeff: -0.219D+00-0.656D+00 0.123D+00 0.182D+01-0.539D-01-0.293D+01 Coeff: -0.106D+00 0.266D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=9.75D-08 MaxDP=1.28D-05 DE=-5.23D-10 OVMax= 3.00D-05 Cycle 62 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 2.75D+00 E= -2595.46153724566 Delta-E= -0.000000000670 Rises=F Damp=F DIIS: error= 1.86D-07 at cycle 62 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 1.86D-07 ErrMax= 1.86D-07 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-02-0.162D-04-0.282D-02 0.986D-03-0.127D-02 0.175D-01 Coeff-Com: -0.486D-01-0.901D-01 0.200D+00 0.107D+00-0.514D+00 0.396D+00 Coeff-Com: 0.294D+00-0.543D+00-0.164D+01 0.202D+01 0.180D+01-0.256D+01 Coeff-Com: -0.775D+00 0.233D+01 Coeff: 0.306D-02-0.162D-04-0.282D-02 0.986D-03-0.127D-02 0.175D-01 Coeff: -0.486D-01-0.901D-01 0.200D+00 0.107D+00-0.514D+00 0.396D+00 Coeff: 0.294D+00-0.543D+00-0.164D+01 0.202D+01 0.180D+01-0.256D+01 Coeff: -0.775D+00 0.233D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=1.41D-05 DE=-6.70D-10 OVMax= 3.34D-05 Cycle 63 Pass 1 IDiag 1: RMSU= 9.06D-08 CP: 1.00D+00 3.00D+00 2.71D+00 E= -2595.46153724616 Delta-E= -0.000000000502 Rises=F Damp=F DIIS: error= 1.10D-07 at cycle 63 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 1.10D-07 ErrMax= 1.10D-07 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 3.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.279D-02-0.233D-03-0.129D-02-0.139D-03-0.115D-02 0.215D-01 Coeff-Com: -0.817D-01 0.854D-01 0.644D-01-0.260D+00 0.244D+00 0.123D+00 Coeff-Com: -0.378D+00-0.691D+00 0.941D+00 0.591D+00-0.304D+00-0.752D+00 Coeff-Com: -0.861D-01 0.148D+01 Coeff: 0.279D-02-0.233D-03-0.129D-02-0.139D-03-0.115D-02 0.215D-01 Coeff: -0.817D-01 0.854D-01 0.644D-01-0.260D+00 0.244D+00 0.123D+00 Coeff: -0.378D+00-0.691D+00 0.941D+00 0.591D+00-0.304D+00-0.752D+00 Coeff: -0.861D-01 0.148D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=6.00D-08 MaxDP=7.75D-06 DE=-5.02D-10 OVMax= 1.87D-05 Cycle 64 Pass 1 IDiag 1: RMSU= 1.61D-08 CP: 1.00D+00 3.00D+00 3.00D+00 1.62D+00 E= -2595.46153724634 Delta-E= -0.000000000178 Rises=F Damp=F DIIS: error= 8.94D-08 at cycle 64 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 8.94D-08 ErrMax= 8.94D-08 EMaxC= 1.00D-01 BMatC= 1.88D-11 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.124D-02-0.178D-03 0.137D-02-0.362D-03 0.441D-03 0.415D-02 Coeff-Com: -0.122D-01-0.522D-02 0.133D-01 0.154D-01-0.445D-01-0.488D-01 Coeff-Com: 0.501D+00-0.357D-01-0.128D+01 0.855D+00 0.572D+00-0.828D+00 Coeff-Com: -0.209D+00 0.150D+01 Coeff: -0.124D-02-0.178D-03 0.137D-02-0.362D-03 0.441D-03 0.415D-02 Coeff: -0.122D-01-0.522D-02 0.133D-01 0.154D-01-0.445D-01-0.488D-01 Coeff: 0.501D+00-0.357D-01-0.128D+01 0.855D+00 0.572D+00-0.828D+00 Coeff: -0.209D+00 0.150D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=3.16D-08 MaxDP=3.51D-06 DE=-1.78D-10 OVMax= 9.12D-06 Cycle 65 Pass 1 IDiag 1: RMSU= 8.52D-09 CP: 1.00D+00 3.00D+00 3.00D+00 1.90D+00 2.10D+00 E= -2595.46153724640 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 6.00D-08 at cycle 65 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 6.00D-08 ErrMax= 6.00D-08 EMaxC= 1.00D-01 BMatC= 4.23D-12 BMatP= 1.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.669D-03-0.288D-04 0.576D-03-0.131D-03 0.256D-03 0.100D-01 Coeff-Com: -0.161D-01-0.626D-01 0.828D-01 0.313D-01-0.335D-01-0.157D-01 Coeff-Com: 0.857D-01-0.248D+00 0.125D+00 0.222D+00-0.174D+00-0.319D+00 Coeff-Com: 0.194D+00 0.112D+01 Coeff: -0.669D-03-0.288D-04 0.576D-03-0.131D-03 0.256D-03 0.100D-01 Coeff: -0.161D-01-0.626D-01 0.828D-01 0.313D-01-0.335D-01-0.157D-01 Coeff: 0.857D-01-0.248D+00 0.125D+00 0.222D+00-0.174D+00-0.319D+00 Coeff: 0.194D+00 0.112D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=1.34D-06 DE=-6.28D-11 OVMax= 3.71D-06 Cycle 66 Pass 1 IDiag 1: RMSU= 2.95D-09 CP: 1.00D+00 3.00D+00 3.00D+00 1.99D+00 2.64D+00 CP: 1.42D+00 E= -2595.46153724640 Delta-E= 0.000000000008 Rises=F Damp=F DIIS: error= 6.01D-08 at cycle 66 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=19 ErrMin= 6.00D-08 ErrMax= 6.01D-08 EMaxC= 1.00D-01 BMatC= 2.59D-12 BMatP= 4.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.561D-03 0.190D-03-0.108D-02 0.478D-03-0.176D-03 0.195D-01 Coeff-Com: -0.219D-01 0.164D-01-0.399D-01 0.869D-01-0.282D+00 0.653D-02 Coeff-Com: 0.728D+00-0.510D+00-0.303D+00 0.422D+00 0.225D+00-0.826D+00 Coeff-Com: -0.468D+00 0.195D+01 Coeff: 0.561D-03 0.190D-03-0.108D-02 0.478D-03-0.176D-03 0.195D-01 Coeff: -0.219D-01 0.164D-01-0.399D-01 0.869D-01-0.282D+00 0.653D-02 Coeff: 0.728D+00-0.510D+00-0.303D+00 0.422D+00 0.225D+00-0.826D+00 Coeff: -0.468D+00 0.195D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.13D-06 DE= 8.19D-12 OVMax= 3.01D-06 Cycle 67 Pass 1 IDiag 1: RMSU= 3.18D-09 CP: 1.00D+00 3.00D+00 3.00D+00 2.05D+00 3.00D+00 CP: 1.72D+00 3.00D+00 E= -2595.46153724640 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 5.25D-08 at cycle 67 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -2595.46195057569 IErMin=20 ErrMin= 5.25D-08 ErrMax= 5.25D-08 EMaxC= 1.00D-01 BMatC= 4.28D-12 BMatP= 2.59D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.989D-03 0.107D-03-0.103D-02 0.283D-03-0.365D-03 0.181D-03 Coeff-Com: 0.204D-01-0.980D-02 0.986D-02-0.247D+00 0.661D-01 0.553D+00 Coeff-Com: -0.348D+00-0.233D+00 0.239D+00 0.859D-01-0.214D+00-0.432D+00 Coeff-Com: 0.371D+00 0.114D+01 Coeff: 0.989D-03 0.107D-03-0.103D-02 0.283D-03-0.365D-03 0.181D-03 Coeff: 0.204D-01-0.980D-02 0.986D-02-0.247D+00 0.661D-01 0.553D+00 Coeff: -0.348D+00-0.233D+00 0.239D+00 0.859D-01-0.214D+00-0.432D+00 Coeff: 0.371D+00 0.114D+01 Gap= 0.301 Goal= None Shift= 0.000 Gap= 0.378 Goal= None Shift= 0.000 RMSDP=5.82D-09 MaxDP=4.49D-07 DE=-7.28D-12 OVMax= 1.71D-06 SCF Done: E(UHF) = -2595.46153725 A.U. after 67 cycles Convg = 0.5825D-08 -V/T = 2.0001 S**2 = 1.2622 KE= 2.595255365254D+03 PE=-1.394566718589D+04 EE= 4.848661670400D+03 Annihilation of the first spin contaminant: S**2 before annihilation 1.2622, after 1.0513 Leave Link 502 at Tue Jul 8 06:20:21 2008, MaxMem= 939524096 cpu: 148534.5 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: 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) 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) Beta Orbitals: 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -283.03989 -34.84786 -30.12377 -30.12018 -30.11383 Alpha occ. eigenvalues -- -15.63435 -15.56564 -15.52957 -15.52578 -15.51015 Alpha occ. eigenvalues -- -15.51001 -11.31419 -11.27170 -11.26472 -11.26350 Alpha occ. eigenvalues -- -11.26278 -11.26210 -11.25532 -11.24277 -11.24200 Alpha occ. eigenvalues -- -11.23671 -11.23560 -11.22341 -11.22252 -11.22075 Alpha occ. eigenvalues -- -11.21846 -11.21746 -11.21638 -11.21617 -11.21485 Alpha occ. eigenvalues -- -11.18840 -11.17188 -11.16988 -11.11301 -4.47876 Alpha occ. eigenvalues -- -2.97647 -2.96537 -2.94564 -1.35823 -1.25417 Alpha occ. eigenvalues -- -1.23859 -1.23710 -1.21504 -1.18517 -1.06659 Alpha occ. eigenvalues -- -1.02819 -1.02689 -1.02299 -1.01866 -1.01554 Alpha occ. eigenvalues -- -1.01347 -1.00784 -0.94250 -0.93443 -0.86404 Alpha occ. eigenvalues -- -0.85055 -0.84657 -0.83775 -0.82445 -0.81427 Alpha occ. eigenvalues -- -0.78761 -0.77755 -0.77323 -0.75926 -0.73230 Alpha occ. eigenvalues -- -0.72874 -0.70603 -0.67281 -0.67044 -0.65784 Alpha occ. eigenvalues -- -0.65644 -0.63994 -0.63571 -0.63038 -0.62524 Alpha occ. eigenvalues -- -0.61718 -0.61572 -0.60745 -0.60574 -0.60043 Alpha occ. eigenvalues -- -0.59737 -0.59051 -0.58630 -0.56838 -0.55168 Alpha occ. eigenvalues -- -0.54601 -0.54129 -0.52683 -0.52577 -0.52512 Alpha occ. eigenvalues -- -0.51765 -0.51565 -0.50723 -0.50653 -0.49974 Alpha occ. eigenvalues -- -0.49278 -0.48760 -0.48228 -0.48191 -0.48008 Alpha occ. eigenvalues -- -0.47839 -0.47490 -0.46508 -0.46141 -0.45658 Alpha occ. eigenvalues -- -0.45392 -0.42546 -0.42335 -0.41965 -0.40834 Alpha occ. eigenvalues -- -0.40511 -0.39238 -0.34727 -0.33293 -0.32492 Alpha occ. eigenvalues -- -0.29894 -0.23724 -0.18170 Alpha virt. eigenvalues -- 0.11921 0.13176 0.15200 0.15489 0.15809 Alpha virt. eigenvalues -- 0.16275 0.16678 0.17795 0.17940 0.18210 Alpha virt. eigenvalues -- 0.18336 0.19105 0.19748 0.20151 0.20637 Alpha virt. eigenvalues -- 0.20714 0.21403 0.21724 0.21976 0.22613 Alpha virt. eigenvalues -- 0.23050 0.23613 0.24298 0.24598 0.25894 Alpha virt. eigenvalues -- 0.26145 0.26973 0.27040 0.27928 0.28085 Alpha virt. eigenvalues -- 0.28514 0.30007 0.30645 0.30854 0.31599 Alpha virt. eigenvalues -- 0.32692 0.33213 0.33329 0.34008 0.34698 Alpha virt. eigenvalues -- 0.35478 0.35570 0.35972 0.36467 0.36730 Alpha virt. eigenvalues -- 0.37618 0.37902 0.39851 0.40461 0.40852 Alpha virt. eigenvalues -- 0.41352 0.43219 0.44042 0.44802 0.44968 Alpha virt. eigenvalues -- 0.45884 0.46401 0.47537 0.47898 0.48338 Alpha virt. eigenvalues -- 0.48398 0.49243 0.49356 0.50261 0.51307 Alpha virt. eigenvalues -- 0.51477 0.52605 0.53040 0.53408 0.53787 Alpha virt. eigenvalues -- 0.54328 0.54834 0.55386 0.56340 0.56950 Alpha virt. eigenvalues -- 0.57124 0.57244 0.58141 0.58311 0.59190 Alpha virt. eigenvalues -- 0.59840 0.60170 0.60554 0.61083 0.61478 Alpha virt. eigenvalues -- 0.62221 0.62496 0.63883 0.64537 0.64720 Alpha virt. eigenvalues -- 0.64982 0.65563 0.66292 0.66837 0.67421 Alpha virt. eigenvalues -- 0.68416 0.68469 0.69515 0.69540 0.70640 Alpha virt. eigenvalues -- 0.71317 0.71953 0.72056 0.72790 0.73577 Alpha virt. eigenvalues -- 0.74141 0.74261 0.74917 0.75439 0.76447 Alpha virt. eigenvalues -- 0.77098 0.77923 0.78055 0.78296 0.78592 Alpha virt. eigenvalues -- 0.78992 0.79582 0.79768 0.80098 0.80323 Alpha virt. eigenvalues -- 0.80404 0.80760 0.81257 0.81441 0.81629 Alpha virt. eigenvalues -- 0.81893 0.82023 0.82077 0.82764 0.82969 Alpha virt. eigenvalues -- 0.83069 0.83231 0.83648 0.84100 0.84345 Alpha virt. eigenvalues -- 0.84577 0.84867 0.85376 0.85897 0.86508 Alpha virt. eigenvalues -- 0.86629 0.87597 0.87954 0.88783 0.88889 Alpha virt. eigenvalues -- 0.89220 0.89871 0.90430 0.91048 0.91311 Alpha virt. eigenvalues -- 0.91727 0.92182 0.93440 0.93827 0.94232 Alpha virt. eigenvalues -- 0.95163 0.96325 0.96762 0.97341 0.97886 Alpha virt. eigenvalues -- 0.98416 0.98837 0.99341 1.00730 1.01735 Alpha virt. eigenvalues -- 1.01918 1.03162 1.03698 1.04973 1.05945 Alpha virt. eigenvalues -- 1.06058 1.06587 1.07215 1.07556 1.08752 Alpha virt. eigenvalues -- 1.09594 1.09786 1.10505 1.11592 1.12433 Alpha virt. eigenvalues -- 1.12874 1.13302 1.13645 1.14537 1.15133 Alpha virt. eigenvalues -- 1.15560 1.16994 1.17593 1.19110 1.19941 Alpha virt. eigenvalues -- 1.21499 1.22008 1.23563 1.24076 1.25742 Alpha virt. eigenvalues -- 1.26274 1.28022 1.30019 1.30586 1.30942 Alpha virt. eigenvalues -- 1.32031 1.32915 1.34857 1.35535 1.35940 Alpha virt. eigenvalues -- 1.36571 1.37991 1.38035 1.39462 1.39782 Alpha virt. eigenvalues -- 1.40609 1.41327 1.42524 1.44516 1.45200 Alpha virt. eigenvalues -- 1.45418 1.46527 1.47786 1.48161 1.49576 Alpha virt. eigenvalues -- 1.50370 1.51193 1.51286 1.51634 1.52922 Alpha virt. eigenvalues -- 1.53630 1.53764 1.53897 1.54209 1.55958 Alpha virt. eigenvalues -- 1.57339 1.58551 1.59181 1.59557 1.60660 Alpha virt. eigenvalues -- 1.61091 1.61647 1.62335 1.63131 1.64804 Alpha virt. eigenvalues -- 1.65231 1.65604 1.66680 1.67459 1.68557 Alpha virt. eigenvalues -- 1.69832 1.71042 1.72118 1.72371 1.72586 Alpha virt. eigenvalues -- 1.73183 1.74014 1.74690 1.74959 1.75695 Alpha virt. eigenvalues -- 1.76299 1.76547 1.77089 1.77483 1.78936 Alpha virt. eigenvalues -- 1.79026 1.79385 1.79574 1.80660 1.81117 Alpha virt. eigenvalues -- 1.81894 1.82399 1.82824 1.83613 1.83997 Alpha virt. eigenvalues -- 1.85124 1.85484 1.86274 1.86353 1.86513 Alpha virt. eigenvalues -- 1.87597 1.87990 1.88617 1.89099 1.89812 Alpha virt. eigenvalues -- 1.90069 1.90976 1.92039 1.92831 1.93295 Alpha virt. eigenvalues -- 1.93618 1.93985 1.94735 1.95315 1.95590 Alpha virt. eigenvalues -- 1.95711 1.96080 1.96841 1.97173 1.97988 Alpha virt. eigenvalues -- 1.98104 1.98620 1.98925 1.99663 1.99898 Alpha virt. eigenvalues -- 2.01446 2.01873 2.02655 2.03891 2.04103 Alpha virt. eigenvalues -- 2.04470 2.05213 2.05933 2.06113 2.07069 Alpha virt. eigenvalues -- 2.07691 2.08416 2.08445 2.09153 2.09664 Alpha virt. eigenvalues -- 2.09880 2.10079 2.10716 2.11816 2.12344 Alpha virt. eigenvalues -- 2.12809 2.13160 2.13517 2.14025 2.15309 Alpha virt. eigenvalues -- 2.15671 2.15941 2.16886 2.18229 2.18790 Alpha virt. eigenvalues -- 2.20200 2.20855 2.22057 2.22460 2.22936 Alpha virt. eigenvalues -- 2.23165 2.24889 2.26424 2.26726 2.27236 Alpha virt. eigenvalues -- 2.28457 2.28914 2.30146 2.30364 2.32307 Alpha virt. eigenvalues -- 2.32736 2.33311 2.35355 2.35923 2.36217 Alpha virt. eigenvalues -- 2.37046 2.37431 2.37937 2.39540 2.40703 Alpha virt. eigenvalues -- 2.41170 2.42222 2.42754 2.44443 2.44789 Alpha virt. eigenvalues -- 2.45242 2.46553 2.46873 2.47569 2.48589 Alpha virt. eigenvalues -- 2.48971 2.50457 2.51010 2.52810 2.53354 Alpha virt. eigenvalues -- 2.55014 2.55319 2.55752 2.56159 2.56911 Alpha virt. eigenvalues -- 2.57533 2.58458 2.59267 2.59829 2.60160 Alpha virt. eigenvalues -- 2.61008 2.61665 2.62227 2.63178 2.63849 Alpha virt. eigenvalues -- 2.68984 2.70990 2.71199 2.71522 2.71824 Alpha virt. eigenvalues -- 2.72295 2.72600 2.72677 2.73025 2.73664 Alpha virt. eigenvalues -- 2.74425 2.76171 2.76999 2.78541 2.79576 Alpha virt. eigenvalues -- 2.80821 2.81461 2.82085 2.82492 2.83381 Alpha virt. eigenvalues -- 2.84469 2.84862 2.85585 2.87383 2.87671 Alpha virt. eigenvalues -- 2.88487 2.88628 2.89210 2.89692 2.90673 Alpha virt. eigenvalues -- 2.90941 2.92315 2.92648 2.93043 2.93467 Alpha virt. eigenvalues -- 2.94012 2.94186 2.95201 2.95402 2.95829 Alpha virt. eigenvalues -- 2.96329 2.96503 2.97819 2.98061 2.98434 Alpha virt. eigenvalues -- 2.99009 2.99654 2.99781 3.00262 3.01865 Alpha virt. eigenvalues -- 3.02127 3.02319 3.02744 3.03327 3.03947 Alpha virt. eigenvalues -- 3.05282 3.06510 3.06727 3.06963 3.07666 Alpha virt. eigenvalues -- 3.08380 3.09110 3.09617 3.09943 3.10535 Alpha virt. eigenvalues -- 3.10874 3.11105 3.11871 3.13160 3.13525 Alpha virt. eigenvalues -- 3.14312 3.15241 3.15487 3.15848 3.17002 Alpha virt. eigenvalues -- 3.17389 3.19310 3.19899 3.20111 3.21025 Alpha virt. eigenvalues -- 3.21656 3.22094 3.22615 3.23873 3.24441 Alpha virt. eigenvalues -- 3.25556 3.27786 3.27813 3.28627 3.30699 Alpha virt. eigenvalues -- 3.32175 3.32938 3.34639 3.35541 3.35780 Alpha virt. eigenvalues -- 3.36582 3.36737 3.39275 3.39835 3.41476 Alpha virt. eigenvalues -- 3.41813 3.43288 3.46452 3.46651 3.47080 Alpha virt. eigenvalues -- 3.48263 3.51623 3.54217 3.57458 3.59075 Alpha virt. eigenvalues -- 3.59365 3.61944 3.62285 3.62850 3.63464 Alpha virt. eigenvalues -- 3.64540 3.65439 3.65978 3.66684 3.68942 Alpha virt. eigenvalues -- 3.69582 3.69909 3.71946 3.75227 3.78910 Alpha virt. eigenvalues -- 3.81833 3.81987 3.85097 3.87773 3.90553 Alpha virt. eigenvalues -- 3.92474 3.95080 3.98999 4.00742 4.01124 Alpha virt. eigenvalues -- 4.04344 4.05069 4.05581 4.05857 4.09668 Alpha virt. eigenvalues -- 4.09832 4.14546 4.16654 4.21226 4.21998 Alpha virt. eigenvalues -- 4.23614 4.23738 4.25788 4.26840 4.28422 Alpha virt. eigenvalues -- 4.28871 4.32594 4.32986 4.33519 4.34994 Alpha virt. eigenvalues -- 4.35643 4.41325 4.41448 4.42315 4.43190 Alpha virt. eigenvalues -- 4.45951 4.47789 4.53398 4.54384 4.59251 Alpha virt. eigenvalues -- 4.61841 4.65021 4.66192 4.67033 4.69306 Alpha virt. eigenvalues -- 4.69484 4.69906 4.73479 4.80543 4.83151 Alpha virt. eigenvalues -- 4.89267 4.89885 4.93042 4.93604 5.11358 Alpha virt. eigenvalues -- 5.12880 5.17185 5.20991 5.25761 5.38736 Alpha virt. eigenvalues -- 5.44102 5.64377 5.64938 5.74543 5.78017 Alpha virt. eigenvalues -- 6.87161 6.90850 7.02703 7.42503 7.57648 Alpha virt. eigenvalues -- 8.93270 9.06446 9.08079 24.89789 24.90799 Alpha virt. eigenvalues -- 24.92999 24.93326 24.95247 25.02331 25.03086 Alpha virt. eigenvalues -- 25.04271 25.04583 25.04891 25.05234 25.05509 Alpha virt. eigenvalues -- 25.05629 25.05816 25.07708 25.11501 25.12504 Alpha virt. eigenvalues -- 25.13544 25.19656 25.31344 25.31567 25.32271 Alpha virt. eigenvalues -- 25.34486 29.44738 35.30208 35.41961 35.43329 Alpha virt. eigenvalues -- 36.92170 37.09508 37.10276 37.10664 37.13446 Alpha virt. eigenvalues -- 37.15795 156.50696 811.02920 Beta occ. eigenvalues -- -283.03985 -34.84892 -30.12437 -30.12039 -30.11595 Beta occ. eigenvalues -- -15.63436 -15.56565 -15.53857 -15.53382 -15.50511 Beta occ. eigenvalues -- -15.50508 -11.31415 -11.27173 -11.26268 -11.26217 Beta occ. eigenvalues -- -11.26000 -11.25937 -11.25529 -11.24316 -11.24239 Beta occ. eigenvalues -- -11.22341 -11.22250 -11.22108 -11.21974 -11.21882 Beta occ. eigenvalues -- -11.21872 -11.21820 -11.21689 -11.21626 -11.21606 Beta occ. eigenvalues -- -11.20216 -11.17195 -11.16974 -11.11172 -4.48195 Beta occ. eigenvalues -- -2.98097 -2.96679 -2.95139 -1.35822 -1.25133 Beta occ. eigenvalues -- -1.23718 -1.23243 -1.20948 -1.18517 -1.05876 Beta occ. eigenvalues -- -1.02678 -1.02308 -1.02115 -1.02068 -1.01892 Beta occ. eigenvalues -- -1.01287 -1.00058 -0.94163 -0.92766 -0.85967 Beta occ. eigenvalues -- -0.85227 -0.84651 -0.83490 -0.82341 -0.81418 Beta occ. eigenvalues -- -0.77477 -0.77298 -0.77166 -0.75818 -0.72737 Beta occ. eigenvalues -- -0.72442 -0.70273 -0.67196 -0.66871 -0.65453 Beta occ. eigenvalues -- -0.64652 -0.63579 -0.63157 -0.62817 -0.62400 Beta occ. eigenvalues -- -0.61589 -0.61331 -0.60780 -0.60463 -0.59901 Beta occ. eigenvalues -- -0.59662 -0.59167 -0.58639 -0.56632 -0.55088 Beta occ. eigenvalues -- -0.54659 -0.53687 -0.52475 -0.52202 -0.52086 Beta occ. eigenvalues -- -0.50874 -0.50755 -0.50203 -0.50042 -0.49580 Beta occ. eigenvalues -- -0.48828 -0.48633 -0.48310 -0.48001 -0.47805 Beta occ. eigenvalues -- -0.47144 -0.47135 -0.46485 -0.46144 -0.45595 Beta occ. eigenvalues -- -0.45223 -0.42540 -0.42424 -0.41914 -0.40579 Beta occ. eigenvalues -- -0.39261 -0.38051 -0.34233 -0.33263 -0.32272 Beta occ. eigenvalues -- -0.26414 -0.25303 Beta virt. eigenvalues -- 0.12476 0.13043 0.13430 0.15473 0.15749 Beta virt. eigenvalues -- 0.16301 0.16474 0.17814 0.18009 0.18199 Beta virt. eigenvalues -- 0.18352 0.19232 0.19326 0.19947 0.20149 Beta virt. eigenvalues 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