Entering Gaussian System, Link 0=g03 Input=RCowp1Zindo.gjf Output=RCowp1Zindo.log Initial command: /share/apps//g03/l1.exe /tmp/Gau-18800.inp -scrdir=/tmp/ Entering Link 1 = /share/apps//g03/l1.exe PID= 18801. 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 12-Sep-2008 ****************************************** %NProc=4 Will use up to 4 processors via shared memory. %Mem=7GB %chk=RCowp1Zindo.chk --------------------- #p ZINDO(NStates=100) --------------------- 1/30=1,38=1/1; 2/17=6,18=5,40=1/2; 3/5=2,12=3,16=1,25=1,41=400000/1,2,8,3; 4/5=3,11=1,35=1/1; 5/5=2,35=1,38=5/2; 8/6=1/1; 9/41=100,42=1,49=10/14; 6/7=2,8=2,9=2,10=2/1; 99/5=1,9=1/99; Leave Link 1 at Fri Sep 12 11:13:46 2008, MaxMem= 939524096 cpu: 1.0 (Enter /share/apps//g03/l101.exe) ----------- RCowp1Zindo ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 2 Co O 1 B1 C 1 B2 2 A1 N 1 B3 2 A2 3 D1 0 N 1 B4 4 A3 3 D2 0 N 1 B5 5 A4 2 D3 0 C 4 B6 1 A5 5 D4 0 C 3 B7 1 A6 5 D5 0 C 8 B8 3 A7 1 D6 0 H 3 B9 1 A8 5 D7 0 C 4 B10 1 A9 5 D8 0 C 11 B11 4 A10 1 D9 0 C 7 B12 4 A11 1 D10 0 H 13 B13 7 A12 4 D11 0 C 7 B14 4 A13 1 D12 0 C 6 B15 1 A14 5 D13 0 C 16 B16 6 A15 1 D14 0 C 17 B17 16 A16 6 D15 0 H 18 B18 17 A17 16 D16 0 C 6 B19 1 A18 5 D17 0 H 20 B20 6 A19 1 D18 0 C 5 B21 1 A20 6 D19 0 C 22 B22 5 A21 1 D20 0 H 23 B23 22 A22 5 D21 0 C 5 B24 1 A23 6 D22 0 C 8 B25 3 A24 1 D23 0 C 26 B26 8 A25 3 D24 0 C 26 B27 8 A26 3 D25 0 H 9 B28 8 A27 3 D26 0 N 8 B29 3 A28 1 D27 0 N 1 B30 5 A29 25 D28 0 C 31 B31 1 A30 5 D29 0 C 32 B32 31 A31 1 D30 0 C 31 B33 1 A32 5 D31 0 N 34 B34 31 A33 1 D32 0 H 34 B35 31 A34 1 D33 0 H 5 B36 1 A35 6 D34 0 H 17 B37 16 A36 6 D35 0 C 5 B38 1 A37 6 D36 0 H 22 B39 5 A38 1 D37 0 H 22 B40 5 A39 1 D38 0 H 23 B41 22 A40 5 D39 0 H 27 B42 26 A41 8 D40 0 H 28 B43 26 A42 8 D41 0 H 28 B44 26 A43 8 D42 0 H 9 B45 8 A44 3 D43 0 H 12 B46 11 A45 4 D44 0 H 12 B47 11 A46 4 D45 0 H 15 B48 7 A47 4 D46 0 H 13 B49 7 A48 4 D47 0 H 17 B50 16 A49 6 D48 0 H 31 B51 1 A50 5 D49 0 H 32 B52 31 A51 1 D50 0 H 33 B53 32 A52 31 D51 0 H 18 B54 17 A53 16 D52 0 H 2 B55 1 A54 5 D53 0 H 2 B56 1 A55 5 D54 0 Variables: B1 2.7513 B2 3.28335 B3 1.94485 B4 1.89593 B5 1.89906 B6 1.38256 B7 1.39067 B8 1.51233 B9 1.08277 B10 1.34591 B11 1.51277 B12 1.51619 B13 1.09378 B14 1.36594 B15 1.30014 B16 1.51696 B17 1.54589 B18 1.09069 B19 1.48407 B20 1.0981 B21 2.36367 B22 1.54555 B23 1.09154 B24 1.30019 B25 2.24083 B26 1.36769 B27 1.51597 B28 1.09098 B29 1.34694 B30 4.38162 B31 2.18311 B32 1.36716 B33 1.35722 B34 1.31792 B35 1.07785 B36 2.07713 B37 1.09136 B38 1.48201 B39 1.09266 B40 1.09055 B41 1.09706 B42 1.08284 B43 1.09092 B44 1.09404 B45 1.09496 B46 1.09112 B47 1.09493 B48 1.08289 B49 1.09109 B50 1.09728 B51 1.00839 B52 1.07721 B53 1.07649 B54 1.09261 B55 0.96283 B56 0.96304 A1 97.22496 A2 89.62356 A3 169.01497 A4 82.50857 A5 124.92431 A6 62.98896 A7 123.53239 A8 175.99068 A9 124.57812 A10 111.60727 A11 110.39639 A12 109.96596 A13 124.93736 A14 128.5952 A15 111.58315 A16 101.44524 A17 113.4326 A18 119.01844 A19 106.5806 A20 145.28706 A21 69.72094 A22 114.11369 A23 129.45673 A24 159.03241 A25 159.29032 A26 76.11689 A27 112.04082 A28 124.89634 A29 100.96311 A30 45.27197 A31 37.49857 A32 25.40623 A33 110.78247 A34 123.36523 A35 120.7459 A36 112.31494 A37 118.7858 A38 102.02255 A39 145.09855 A40 111.36657 A41 118.24695 A42 111.63712 A43 109.95951 A44 109.31975 A45 111.89181 A46 109.47328 A47 118.27553 A48 111.59845 A49 110.26416 A50 151.52694 A51 166.09268 A52 132.2972 A53 109.60175 A54 121.30903 A55 109.06525 D1 46.74204 D2 -126.36121 D3 83.76427 D4 47.4972 D5 1.00036 D6 -178.09301 D7 -94.55724 D8 -130.01323 D9 -174.77681 D10 -177.75511 D11 112.10718 D12 -0.55265 D13 -150.33374 D14 158.03514 D15 -17.87034 D16 153.10403 D17 11.43932 D18 108.11574 D19 27.17117 D20 150.3746 D21 -130.67046 D22 152.77321 D23 20.49157 D24 -19.56218 D25 156.25308 D26 -43.02236 D27 4.52046 D28 -118.10724 D29 49.29138 D30 -179.24668 D31 -132.32151 D32 -1.27341 D33 178.52321 D34 -48.74003 D35 -140.19639 D36 -13.55017 D37 43.51168 D38 -107.65309 D39 107.77982 D40 173.67775 D41 130.07062 D42 -111.24445 D43 75.53677 D44 -133.73517 D45 107.85192 D46 -174.97875 D47 -129.30577 D48 100.16016 D49 -130.07549 D50 -178.71114 D51 179.95896 D52 -84.95972 D53 175.07817 D54 -63.08182 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= 59 16 12 14 14 14 12 12 12 1 AtmWgt= 58.9331978 15.9949146 12.0000000 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 NucSpn= 7 0 0 2 2 2 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 42.0000000 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 4.6270000 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 12 12 12 1 12 12 12 12 1 12 AtmWgt= 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 NucSpn= 0 0 0 1 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= 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 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 12 1 12 12 12 12 1 14 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 NucSpn= 1 0 0 1 0 0 0 0 1 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 0.0000000 2.0440000 NMagM= 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 0.4037610 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 14 12 12 12 14 1 1 1 12 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 2 0 0 0 2 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 0.0000000 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 IAtWgt= 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 1 1 1 AtZEff= 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 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 Leave Link 101 at Fri Sep 12 11:13:55 2008, MaxMem= 939524096 cpu: 0.9 (Enter /share/apps//g03/l202.exe) Stoichiometry C22H27CoN6O(1+,2) Framework group C1[X(C22H27CoN6O)] Deg. of freedom 165 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 27 0 -0.020372 0.019741 -0.091895 2 8 0 -0.923964 0.034271 -2.690542 3 6 0 3.190917 -0.056619 -0.771750 4 7 0 1.266793 1.405428 -0.545244 5 7 0 -1.467024 -1.194448 0.073929 6 7 0 -1.398299 1.306220 0.137702 7 6 0 0.953747 2.732769 -0.772511 8 6 0 2.512687 -1.270570 -0.788757 9 6 0 3.183674 -2.598702 -1.058920 10 1 0 4.262949 -0.084020 -0.921359 11 6 0 2.583424 1.194596 -0.728306 12 6 0 3.330542 2.492059 -0.944787 13 6 0 2.197623 3.511175 -1.154196 14 1 0 2.132712 3.830389 -2.198340 15 6 0 -0.305637 3.259227 -0.721773 16 6 0 -1.460835 2.519240 -0.326023 17 6 0 -2.891202 3.020943 -0.385269 18 6 0 -3.684510 1.696976 -0.298322 19 1 0 -4.679843 1.815173 0.131742 20 6 0 -2.742723 0.851508 0.571545 21 1 0 -2.864775 1.181973 1.611602 22 6 0 -3.790509 -1.501871 -0.232416 23 6 0 -3.045560 -2.845505 -0.401013 24 1 0 -3.316066 -3.395076 -1.304478 25 6 0 -1.597098 -2.395355 -0.407096 26 6 0 0.797496 -2.707692 -0.907668 27 6 0 -0.488293 -3.171641 -0.862258 28 6 0 1.994332 -3.533459 -1.336437 29 1 0 3.895063 -2.537696 -1.883814 30 7 0 1.184026 -1.413368 -0.619905 31 7 0 1.166637 0.479230 4.100779 32 6 0 0.762158 -1.223966 2.796366 33 6 0 1.117181 -0.897778 4.075697 34 6 0 0.845892 0.929026 2.861080 35 7 0 0.596819 -0.077995 2.048192 36 1 0 0.803946 1.974499 2.602275 37 1 0 -2.835729 -1.009934 1.625400 38 1 0 -3.089400 3.602293 -1.287384 39 6 0 -2.767000 -0.691205 0.577088 40 1 0 -3.953553 -1.044228 -1.211133 41 1 0 -4.753286 -1.602445 0.269815 42 1 0 -3.226426 -3.512457 0.451045 43 1 0 -0.676262 -4.191845 -1.172743 44 1 0 2.046486 -4.478239 -0.793510 45 1 0 1.917544 -3.778112 -2.400001 46 1 0 3.745556 -2.907860 -0.171428 47 1 0 4.021573 2.428000 -1.786753 48 1 0 3.928861 2.721257 -0.056896 49 1 0 -0.439185 4.297443 -0.999109 50 1 0 2.307578 4.413608 -0.550867 51 1 0 -3.102381 3.669468 0.474284 52 1 0 1.398024 1.050251 4.899051 53 1 0 0.614017 -2.201436 2.368598 54 1 0 1.331891 -1.497792 4.943283 55 1 0 -3.779478 1.260410 -1.295408 56 1 0 -0.542436 0.623399 -3.349644 57 1 0 -0.826131 -0.848615 -3.062548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1836232 0.1736990 0.1426277 Leave Link 202 at Fri Sep 12 11:14:05 2008, MaxMem= 939524096 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: VSTO-6G (5D, 7F) There are 152 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 152 basis functions, 954 primitive gaussians, 153 cartesian basis functions 80 alpha electrons 79 beta electrons nuclear repulsion energy 1739.0796479583 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 Leave Link 301 at Fri Sep 12 11:14:15 2008, MaxMem= 939524096 cpu: 0.2 (Enter /share/apps//g03/l302.exe) Do NDO integrals. 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. Generate ZINDO/S integrals. NDO Nuclear repulsion= 1424.588349411122 Hartrees. NBasis= 152 RedAO= F NBF= 152 NBsUse= 152 1.00D-04 NBFU= 152 Leave Link 302 at Fri Sep 12 11:14:25 2008, MaxMem= 939524096 cpu: 0.9 (Enter /share/apps//g03/l308.exe) Leave Link 308 at Fri Sep 12 11:14:36 2008, MaxMem= 939524096 cpu: 1.1 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. DipDrv: will hold 3 matrices at once. Leave Link 303 at Fri Sep 12 11:14:46 2008, MaxMem= 939524096 cpu: 0.1 (Enter /share/apps//g03/l401.exe) Simple Huckel Guess. 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) 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) 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) 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) The electronic state of the initial guess is 2-A. of initial guess= 0.7500 Leave Link 401 at Fri Sep 12 11:14:56 2008, MaxMem= 939524096 cpu: 2.4 (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. Overlap will be assumed to be unity. Two-electron integral symmetry not used. IEnd= 100760 IEndB= 100760 NGot= 939524096 MDV= 939463539 LenX= 939463539 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra=-1 MaxBra=-1 Meth= 5. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. E= -224.605339726602 DIIS: error= 8.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -224.605339726602 IErMin= 1 ErrMin= 8.01D-02 ErrMax= 8.01D-02 EMaxC= 1.00D-01 BMatC= 3.33D+00 BMatP= 3.33D+00 IDIUse=3 WtCom= 1.99D-01 WtEn= 8.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 GapD= 2.000 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.15D-02 MaxDP=9.95D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 1.06D-02 CP: 9.66D-01 E= -224.600357046660 Delta-E= 0.004982679942 Rises=F Damp=T DIIS: error= 4.22D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -224.605339726602 IErMin= 2 ErrMin= 4.22D-02 ErrMax= 4.22D-02 EMaxC= 1.00D-01 BMatC= 8.00D-01 BMatP= 3.33D+00 IDIUse=3 WtCom= 5.78D-01 WtEn= 4.22D-01 Coeff-Com: 0.172D+00 0.828D+00 Coeff-En: 0.501D+00 0.499D+00 Coeff: 0.311D+00 0.689D+00 RMSDP=1.04D-02 MaxDP=4.94D-01 DE= 4.98D-03 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: RMSU= 6.99D-03 CP: 9.92D-01 2.84D-01 E= -226.257780433504 Delta-E= -1.657423386844 Rises=F Damp=F DIIS: error= 5.10D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -226.257780433504 IErMin= 2 ErrMin= 4.22D-02 ErrMax= 5.10D-02 EMaxC= 1.00D-01 BMatC= 1.05D+00 BMatP= 8.00D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.878D-01 0.912D+00 Coeff: 0.000D+00 0.878D-01 0.912D+00 RMSDP=1.91D-02 MaxDP=9.80D-01 DE=-1.66D+00 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: RMSU= 5.49D-03 CP: 9.35D-01 1.90D+00 1.90D-01 E= -219.555077080197 Delta-E= 6.702703353307 Rises=F Damp=F DIIS: error= 1.04D-01 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -226.257780433504 IErMin= 2 ErrMin= 4.22D-02 ErrMax= 1.04D-01 EMaxC= 1.00D-01 BMatC= 7.63D+00 BMatP= 8.00D-01 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.862D+00 0.138D+00 Coeff: 0.000D+00 0.000D+00 0.862D+00 0.138D+00 RMSDP=1.51D-02 MaxDP=9.44D-01 DE= 6.70D+00 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: RMSU= 7.65D-03 CP: 9.73D-01 8.39D-01 9.47D-01 3.65D-01 E= -226.791256494424 Delta-E= -7.236179414227 Rises=F Damp=F DIIS: error= 4.83D-02 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -226.791256494424 IErMin= 2 ErrMin= 4.22D-02 ErrMax= 4.83D-02 EMaxC= 1.00D-01 BMatC= 4.59D-01 BMatP= 8.00D-01 IDIUse=3 WtCom= 5.17D-01 WtEn= 4.83D-01 Coeff-Com: -0.979D-01 0.216D+00 0.423D+00-0.400D-01 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.174D+00 0.000D+00 0.826D+00 Coeff: -0.506D-01 0.112D+00 0.303D+00-0.207D-01 0.657D+00 RMSDP=5.07D-03 MaxDP=3.19D-01 DE=-7.24D+00 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: RMSU= 2.98D-03 CP: 9.81D-01 5.81D-01 1.06D+00 1.75D-01 6.46D-01 E= -226.991421616783 Delta-E= -0.200165122360 Rises=F Damp=F DIIS: error= 1.96D-02 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -226.991421616783 IErMin= 6 ErrMin= 1.96D-02 ErrMax= 1.96D-02 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 4.59D-01 IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01 Coeff-Com: -0.198D-01 0.594D-01-0.757D-01 0.136D-01 0.142D+00 0.881D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.190D-01 0.981D+00 Coeff: -0.159D-01 0.478D-01-0.609D-01 0.109D-01 0.118D+00 0.900D+00 RMSDP=1.64D-03 MaxDP=1.14D-01 DE=-2.00D-01 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: RMSU= 1.43D-03 CP: 9.79D-01 6.31D-01 1.05D+00 1.35D-01 6.97D-01 CP: 1.12D+00 E= -227.054324580161 Delta-E= -0.062902963378 Rises=F Damp=F DIIS: error= 9.41D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -227.054324580161 IErMin= 7 ErrMin= 9.41D-03 ErrMax= 9.41D-03 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 1.01D-01 IDIUse=3 WtCom= 9.06D-01 WtEn= 9.41D-02 Coeff-Com: 0.121D-01-0.579D-02-0.355D-03 0.128D-01-0.728D-01-0.676D+00 Coeff-Com: 0.173D+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: 0.109D-01-0.524D-02-0.322D-03 0.116D-01-0.660D-01-0.613D+00 Coeff: 0.166D+01 RMSDP=1.45D-03 MaxDP=5.79D-02 DE=-6.29D-02 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: RMSU= 4.03D-04 CP: 9.78D-01 6.49D-01 1.04D+00 7.90D-02 6.74D-01 CP: 1.20D+00 1.91D+00 E= -227.072466117034 Delta-E= -0.018141536872 Rises=F Damp=F DIIS: error= 2.21D-03 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -227.072466117034 IErMin= 8 ErrMin= 2.21D-03 ErrMax= 2.21D-03 EMaxC= 1.00D-01 BMatC= 8.02D-04 BMatP= 1.53D-02 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02 Coeff-Com: 0.661D-03-0.740D-03 0.179D-01 0.260D-02-0.274D-01-0.221D+00 Coeff-Com: 0.246D+00 0.982D+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: 0.646D-03-0.724D-03 0.175D-01 0.254D-02-0.268D-01-0.216D+00 Coeff: 0.240D+00 0.983D+00 RMSDP=3.82D-04 MaxDP=1.45D-02 DE=-1.81D-02 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-04 CP: 9.78D-01 6.51D-01 1.04D+00 6.27D-02 6.60D-01 CP: 1.22D+00 2.12D+00 1.31D+00 E= -227.073583060184 Delta-E= -0.001116943150 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -227.073583060184 IErMin= 9 ErrMin= 1.97D-03 ErrMax= 1.97D-03 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 8.02D-04 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: -0.822D-03-0.413D-03-0.590D-03 0.408D-03 0.477D-02 0.743D-01 Coeff-Com: -0.125D+00-0.173D+00 0.122D+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: -0.806D-03-0.405D-03-0.578D-03 0.400D-03 0.467D-02 0.728D-01 Coeff: -0.123D+00-0.169D+00 0.122D+01 RMSDP=1.44D-04 MaxDP=1.14D-02 DE=-1.12D-03 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: RMSU= 7.43D-05 CP: 9.78D-01 6.51D-01 1.04D+00 6.05D-02 6.55D-01 CP: 1.22D+00 2.14D+00 1.50D+00 1.68D+00 E= -227.073826075356 Delta-E= -0.000243015172 Rises=F Damp=F DIIS: error= 1.63D-03 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -227.073826075356 IErMin=10 ErrMin= 1.63D-03 ErrMax= 1.63D-03 EMaxC= 1.00D-01 BMatC= 5.50D-05 BMatP= 1.01D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02 Coeff-Com: 0.105D-03 0.983D-03-0.304D-02-0.327D-03 0.356D-02 0.234D-01 Coeff-Com: -0.518D-02-0.217D+00-0.808D-01 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 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.103D-03 0.967D-03-0.299D-02-0.321D-03 0.350D-02 0.231D-01 Coeff: -0.510D-02-0.213D+00-0.795D-01 0.127D+01 RMSDP=1.25D-04 MaxDP=1.16D-02 DE=-2.43D-04 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: RMSU= 3.50D-05 CP: 9.78D-01 6.51D-01 1.04D+00 5.99D-02 6.53D-01 CP: 1.22D+00 2.15D+00 1.62D+00 2.34D+00 1.92D+00 E= -227.073989405701 Delta-E= -0.000163330345 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -227.073989405701 IErMin=11 ErrMin= 1.28D-03 ErrMax= 1.28D-03 EMaxC= 1.00D-01 BMatC= 3.11D-05 BMatP= 5.50D-05 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.402D-03 0.828D-03 0.204D-02 0.718D-04-0.344D-02-0.502D-01 Coeff-Com: 0.667D-01 0.160D+00-0.608D+00-0.684D+00 0.212D+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: -0.397D-03 0.818D-03 0.201D-02 0.709D-04-0.340D-02-0.495D-01 Coeff: 0.659D-01 0.158D+00-0.600D+00-0.675D+00 0.210D+01 RMSDP=1.97D-04 MaxDP=1.92D-02 DE=-1.63D-04 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: RMSU= 6.28D-05 CP: 9.78D-01 6.51D-01 1.04D+00 5.87D-02 6.49D-01 CP: 1.22D+00 2.16D+00 1.77D+00 3.00D+00 3.00D+00 CP: 2.91D+00 E= -227.074164387750 Delta-E= -0.000174982049 Rises=F Damp=F DIIS: error= 6.82D-04 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -227.074164387750 IErMin=12 ErrMin= 6.82D-04 ErrMax= 6.82D-04 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 3.11D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.82D-03 Coeff-Com: -0.510D-04-0.859D-04-0.155D-03 0.398D-04 0.555D-03 0.704D-02 Coeff-Com: -0.277D-01 0.871D-01 0.152D+00-0.130D+00-0.972D+00 0.188D+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: -0.506D-04-0.853D-04-0.154D-03 0.396D-04 0.551D-03 0.699D-02 Coeff: -0.275D-01 0.865D-01 0.151D+00-0.129D+00-0.966D+00 0.188D+01 RMSDP=1.45D-04 MaxDP=1.42D-02 DE=-1.75D-04 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: RMSU= 7.02D-05 CP: 9.78D-01 6.51D-01 1.04D+00 5.85D-02 6.48D-01 CP: 1.22D+00 2.17D+00 1.83D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.93D+00 E= -227.074237764934 Delta-E= -0.000073377184 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -227.074237764934 IErMin=13 ErrMin= 2.40D-04 ErrMax= 2.40D-04 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 1.20D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: 0.291D-03-0.417D-03-0.674D-03-0.634D-04 0.123D-02 0.148D-01 Coeff-Com: -0.213D-01-0.306D-01 0.138D+00 0.277D+00-0.656D+00-0.169D+00 Coeff-Com: 0.145D+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: 0.291D-03-0.416D-03-0.673D-03-0.632D-04 0.122D-02 0.148D-01 Coeff: -0.213D-01-0.305D-01 0.137D+00 0.276D+00-0.654D+00-0.168D+00 Coeff: 0.145D+01 RMSDP=7.55D-05 MaxDP=6.77D-03 DE=-7.34D-05 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: RMSU= 5.94D-05 CP: 9.78D-01 6.51D-01 1.03D+00 5.87D-02 6.48D-01 CP: 1.22D+00 2.17D+00 1.85D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.56D+00 E= -227.074257258630 Delta-E= -0.000019493696 Rises=F Damp=F DIIS: error= 9.69D-05 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -227.074257258630 IErMin=14 ErrMin= 9.69D-05 ErrMax= 9.69D-05 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 3.29D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-04-0.143D-03 0.612D-03 0.169D-04-0.885D-03-0.508D-02 Coeff-Com: 0.102D-01-0.219D-02-0.635D-01-0.333D-01 0.290D+00-0.336D+00 Coeff-Com: -0.989D-01 0.124D+01 Coeff: 0.370D-04-0.143D-03 0.612D-03 0.169D-04-0.885D-03-0.508D-02 Coeff: 0.102D-01-0.219D-02-0.635D-01-0.333D-01 0.290D+00-0.336D+00 Coeff: -0.989D-01 0.124D+01 RMSDP=2.50D-05 MaxDP=1.49D-03 DE=-1.95D-05 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: RMSU= 1.09D-05 CP: 9.78D-01 6.51D-01 1.03D+00 5.86D-02 6.48D-01 CP: 1.22D+00 2.17D+00 1.86D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.73D+00 1.32D+00 E= -227.074262069864 Delta-E= -0.000004811234 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 15 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -227.074262069864 IErMin=15 ErrMin= 7.87D-05 ErrMax= 7.87D-05 EMaxC= 1.00D-01 BMatC= 9.08D-07 BMatP= 1.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.274D-04 0.122D-05 0.388D-03 0.118D-04-0.608D-03-0.531D-02 Coeff-Com: 0.700D-02 0.192D-01-0.358D-01-0.858D-01 0.121D+00 0.146D+00 Coeff-Com: -0.368D+00-0.269D+00 0.147D+01 Coeff: -0.274D-04 0.122D-05 0.388D-03 0.118D-04-0.608D-03-0.531D-02 Coeff: 0.700D-02 0.192D-01-0.358D-01-0.858D-01 0.121D+00 0.146D+00 Coeff: -0.368D+00-0.269D+00 0.147D+01 RMSDP=2.00D-05 MaxDP=7.19D-04 DE=-4.81D-06 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: RMSU= 4.23D-06 CP: 9.78D-01 6.51D-01 1.03D+00 5.86D-02 6.47D-01 CP: 1.22D+00 2.17D+00 1.86D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.81D+00 1.49D+00 2.40D+00 E= -227.074265622129 Delta-E= -0.000003552265 Rises=F Damp=F DIIS: error= 7.19D-05 at cycle 16 NSaved= 16. NSaved=16 IEnMin=16 EnMin= -227.074265622129 IErMin=16 ErrMin= 7.19D-05 ErrMax= 7.19D-05 EMaxC= 1.00D-01 BMatC= 6.61D-07 BMatP= 9.08D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-05 0.579D-05-0.213D-03-0.486D-05 0.233D-03 0.116D-02 Coeff-Com: -0.216D-02 0.899D-03 0.140D-01 0.271D-01-0.102D+00 0.871D-01 Coeff-Com: 0.629D-01-0.272D+00-0.485D+00 0.167D+01 Coeff: 0.566D-05 0.579D-05-0.213D-03-0.486D-05 0.233D-03 0.116D-02 Coeff: -0.216D-02 0.899D-03 0.140D-01 0.271D-01-0.102D+00 0.871D-01 Coeff: 0.629D-01-0.272D+00-0.485D+00 0.167D+01 RMSDP=2.32D-05 MaxDP=9.41D-04 DE=-3.55D-06 OVMax= 0.00D+00 Cycle 17 Pass 1 IDiag 1: RMSU= 1.31D-05 CP: 9.78D-01 6.51D-01 1.03D+00 5.86D-02 6.47D-01 CP: 1.22D+00 2.17D+00 1.86D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.88D+00 1.65D+00 3.00D+00 CP: 2.68D+00 E= -227.074269399694 Delta-E= -0.000003777565 Rises=F Damp=F DIIS: error= 7.87D-05 at cycle 17 NSaved= 17. NSaved=17 IEnMin=17 EnMin= -227.074269399694 IErMin=16 ErrMin= 7.19D-05 ErrMax= 7.87D-05 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 6.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04-0.106D-05-0.204D-03-0.124D-04 0.157D-03 0.762D-03 Coeff-Com: -0.480D-03-0.521D-02 0.860D-03 0.225D-01-0.119D-01-0.287D-01 Coeff-Com: 0.190D-01 0.173D+00-0.383D+00-0.272D+00 0.149D+01 Coeff: 0.130D-04-0.106D-05-0.204D-03-0.124D-04 0.157D-03 0.762D-03 Coeff: -0.480D-03-0.521D-02 0.860D-03 0.225D-01-0.119D-01-0.287D-01 Coeff: 0.190D-01 0.173D+00-0.383D+00-0.272D+00 0.149D+01 RMSDP=2.21D-05 MaxDP=9.87D-04 DE=-3.78D-06 OVMax= 0.00D+00 Cycle 18 Pass 1 IDiag 1: RMSU= 6.91D-06 CP: 9.78D-01 6.51D-01 1.03D+00 5.86D-02 6.47D-01 CP: 1.22D+00 2.17D+00 1.86D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.94D+00 1.77D+00 3.00D+00 CP: 3.00D+00 2.44D+00 E= -227.074272905606 Delta-E= -0.000003505912 Rises=F Damp=F DIIS: error= 8.49D-05 at cycle 18 NSaved= 18. NSaved=18 IEnMin=18 EnMin= -227.074272905606 IErMin=16 ErrMin= 7.19D-05 ErrMax= 8.49D-05 EMaxC= 1.00D-01 BMatC= 6.17D-07 BMatP= 6.25D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-04-0.152D-05-0.175D-03-0.121D-04 0.115D-03 0.470D-03 Coeff-Com: -0.165D-03-0.369D-02-0.106D-02 0.179D-01-0.899D-02-0.159D-01 Coeff-Com: 0.271D-02 0.141D+00-0.304D+00-0.203D+00 0.111D+01 0.261D+00 Coeff: 0.120D-04-0.152D-05-0.175D-03-0.121D-04 0.115D-03 0.470D-03 Coeff: -0.165D-03-0.369D-02-0.106D-02 0.179D-01-0.899D-02-0.159D-01 Coeff: 0.271D-02 0.141D+00-0.304D+00-0.203D+00 0.111D+01 0.261D+00 RMSDP=3.04D-06 MaxDP=1.48D-04 DE=-3.51D-06 OVMax= 0.00D+00 Cycle 19 Pass 1 IDiag 1: RMSU= 2.79D-07 CP: 9.78D-01 6.51D-01 1.03D+00 5.86D-02 6.47D-01 CP: 1.22D+00 2.17D+00 1.86D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 1.95D+00 1.78D+00 3.00D+00 CP: 3.00D+00 2.63D+00 1.18D+00 E= -227.074273388118 Delta-E= -0.000000482511 Rises=F Damp=F DIIS: error= 8.58D-05 at cycle 19 NSaved= 19. NSaved=19 IEnMin=19 EnMin= -227.074273388118 IErMin=16 ErrMin= 7.19D-05 ErrMax= 8.58D-05 EMaxC= 1.00D-01 BMatC= 6.18D-07 BMatP= 6.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 19 BigCof= 17.31 CofMax= 10.00 Det=-3.06D-11 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 17.34 CofMax= 10.00 Det=-3.07D-11 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 17.21 CofMax= 10.00 Det=-3.12D-11 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 17.16 CofMax= 10.00 Det=-3.13D-11 Inversion failed. Reducing to 15 matrices. Large coefficients: NSaved= 15 BigCof= 17.70 CofMax= 10.00 Det=-2.80D-11 Inversion failed. Reducing to 14 matrices. Large coefficients: NSaved= 14 BigCof= 15.85 CofMax= 10.00 Det=-3.01D-11 Inversion failed. Reducing to 13 matrices. Large coefficients: NSaved= 13 BigCof= 15.12 CofMax= 10.00 Det=-3.03D-11 Inversion failed. Reducing to 12 matrices. Large coefficients: NSaved= 12 BigCof= 15.13 CofMax= 10.00 Det=-3.03D-11 Inversion failed. Reducing to 11 matrices. Large coefficients: NSaved= 11 BigCof= 12.28 CofMax= 10.00 Det=-3.39D-11 Inversion failed. Reducing to 10 matrices. Large coefficients: NSaved= 10 BigCof= 12.03 CofMax= 10.00 Det=-3.42D-11 Inversion failed. Reducing to 9 matrices. Large coefficients: NSaved= 9 BigCof= 11.39 CofMax= 10.00 Det=-3.84D-11 Inversion failed. Reducing to 8 matrices. Large coefficients: NSaved= 8 BigCof= 10.99 CofMax= 10.00 Det=-4.02D-11 Inversion failed. Reducing to 7 matrices. Large coefficients: NSaved= 7 BigCof= 10.83 CofMax= 10.00 Det=-4.04D-11 Inversion failed. Reducing to 6 matrices. Coeff-Com: 0.996D-01 0.580D-01-0.261D+00-0.337D+00 0.958D+01-0.814D+01 Coeff: 0.996D-01 0.580D-01-0.261D+00-0.337D+00 0.958D+01-0.814D+01 RMSDP=1.08D-05 MaxDP=5.29D-04 DE=-4.83D-07 OVMax= 0.00D+00 Cycle 20 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -227.074271617133 Delta-E= 0.000001770984 Rises=F Damp=F DIIS: error= 8.26D-05 at cycle 20 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -227.074273388118 IErMin= 3 ErrMin= 7.19D-05 ErrMax= 8.26D-05 EMaxC= 1.00D-01 BMatC= 6.13D-07 BMatP= 6.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 7 BigCof= 16.47 CofMax= 10.00 Det=-3.98D-11 Inversion failed. Reducing to 6 matrices. Large coefficients: NSaved= 6 BigCof= 13.67 CofMax= 10.00 Det=-4.00D-11 Inversion failed. Reducing to 5 matrices. Large coefficients: NSaved= 5 BigCof= 14.57 CofMax= 10.00 Det=-4.88D-11 Inversion failed. Reducing to 4 matrices. Large coefficients: NSaved= 4 BigCof= 14.63 CofMax= 10.00 Det=-4.89D-11 Inversion failed. Reducing to 3 matrices. Coeff-Com: 0.757D+01-0.831D+01 0.175D+01 Coeff: 0.757D+01-0.831D+01 0.175D+01 RMSDP=2.15D-05 MaxDP=1.10D-03 DE= 1.77D-06 OVMax= 0.00D+00 Cycle 21 Pass 1 IDiag 1: RMSU= 2.15D-05 CP: 1.00D+00 E= -227.074268189616 Delta-E= 0.000003427517 Rises=F Damp=F DIIS: error= 7.67D-05 at cycle 21 NSaved= 4. NSaved= 4 IEnMin= 2 EnMin= -227.074273388118 IErMin= 4 ErrMin= 7.67D-05 ErrMax= 7.67D-05 EMaxC= 1.00D-01 BMatC= 6.06D-07 BMatP= 6.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.271D+01-0.295D+01-0.193D+00 0.144D+01 Coeff: 0.271D+01-0.295D+01-0.193D+00 0.144D+01 RMSDP=1.09D-05 MaxDP=6.03D-04 DE= 3.43D-06 OVMax= 0.00D+00 Cycle 22 Pass 1 IDiag 1: RMSU= 8.73D-07 CP: 1.00D+00 1.50D+00 E= -227.074266484950 Delta-E= 0.000001704666 Rises=F Damp=F DIIS: error= 7.34D-05 at cycle 22 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -227.074273388118 IErMin= 5 ErrMin= 7.34D-05 ErrMax= 7.34D-05 EMaxC= 1.00D-01 BMatC= 6.00D-07 BMatP= 6.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 5 BigCof= 19.10 CofMax= 10.00 Det=-2.83D-11 Inversion failed. Reducing to 4 matrices. Coeff-Com: -0.187D+01 0.221D+01-0.369D+01 0.435D+01 Coeff: -0.187D+01 0.221D+01-0.369D+01 0.435D+01 RMSDP=1.12D-05 MaxDP=7.99D-04 DE= 1.70D-06 OVMax= 0.00D+00 Cycle 23 Pass 1 IDiag 1: RMSU= 2.77D-06 CP: 1.00D+00 1.98D+00 3.00D+00 E= -227.074264933346 Delta-E= 0.000001551604 Rises=F Damp=F DIIS: error= 7.22D-05 at cycle 23 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -227.074273388118 IErMin= 5 ErrMin= 7.22D-05 ErrMax= 7.22D-05 EMaxC= 1.00D-01 BMatC= 5.87D-07 BMatP= 6.00D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 5 BigCof= 11.83 CofMax= 10.00 Det=-1.04D-10 Inversion failed. Reducing to 4 matrices. Coeff-Com: 0.122D+01-0.164D+01-0.981D+00 0.240D+01 Coeff: 0.122D+01-0.164D+01-0.981D+00 0.240D+01 RMSDP=2.82D-05 MaxDP=1.88D-03 DE= 1.55D-06 OVMax= 0.00D+00 Cycle 24 Pass 1 IDiag 1: RMSU= 5.99D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -227.074260932669 Delta-E= 0.000004000677 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 24 NSaved= 5. NSaved= 5 IEnMin= 2 EnMin= -227.074273388118 IErMin= 5 ErrMin= 7.01D-05 ErrMax= 7.01D-05 EMaxC= 1.00D-01 BMatC= 5.57D-07 BMatP= 5.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D+01 0.647D+01-0.796D+01 0.297D+01 0.446D+01 Coeff: -0.494D+01 0.647D+01-0.796D+01 0.297D+01 0.446D+01 RMSDP=9.17D-05 MaxDP=7.19D-03 DE= 4.00D-06 OVMax= 0.00D+00 Cycle 25 Pass 1 IDiag 1: RMSU= 8.05D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -227.074252421754 Delta-E= 0.000008510915 Rises=F Damp=F DIIS: error= 7.01D-05 at cycle 25 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -227.074273388118 IErMin= 6 ErrMin= 7.01D-05 ErrMax= 7.01D-05 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 5.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 6 BigCof= 11.70 CofMax= 10.00 Det=-8.35D-11 Inversion failed. Reducing to 5 matrices. Coeff-Com: 0.343D+01-0.317D+01-0.651D+00 0.656D-01 0.133D+01 Coeff: 0.343D+01-0.317D+01-0.651D+00 0.656D-01 0.133D+01 RMSDP=3.98D-05 MaxDP=3.20D-03 DE= 8.51D-06 OVMax= 0.00D+00 Cycle 26 Pass 1 IDiag 1: RMSU= 4.46D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.49D+00 E= -227.074249635280 Delta-E= 0.000002786474 Rises=F Damp=F DIIS: error= 6.96D-05 at cycle 26 NSaved= 6. NSaved= 6 IEnMin= 2 EnMin= -227.074273388118 IErMin= 6 ErrMin= 6.96D-05 ErrMax= 6.96D-05 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 4.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D+01-0.522D+01 0.225D+01-0.172D+01-0.148D+01 0.255D+01 Coeff: 0.462D+01-0.522D+01 0.225D+01-0.172D+01-0.148D+01 0.255D+01 RMSDP=3.53D-05 MaxDP=2.94D-03 DE= 2.79D-06 OVMax= 0.00D+00 Cycle 27 Pass 1 IDiag 1: RMSU= 5.97D-06 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.91D+00 3.00D+00 E= -227.074248458844 Delta-E= 0.000001176436 Rises=F Damp=F DIIS: error= 7.31D-05 at cycle 27 NSaved= 7. NSaved= 7 IEnMin= 2 EnMin= -227.074273388118 IErMin= 6 ErrMin= 6.96D-05 ErrMax= 7.31D-05 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 4.02D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D+01 0.232D+01-0.578D+00 0.548D+00-0.106D+01 0.939D-01 Coeff-Com: 0.161D+01 Coeff: -0.194D+01 0.232D+01-0.578D+00 0.548D+00-0.106D+01 0.939D-01 Coeff: 0.161D+01 RMSDP=2.27D-05 MaxDP=1.02D-03 DE= 1.18D-06 OVMax= 0.00D+00 Cycle 28 Pass 1 IDiag 1: RMSU= 1.24D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.95D+00 3.00D+00 3.00D+00 E= -227.074250754502 Delta-E= -0.000002295658 Rises=F Damp=F DIIS: error= 6.99D-05 at cycle 28 NSaved= 8. NSaved= 8 IEnMin= 2 EnMin= -227.074273388118 IErMin= 6 ErrMin= 6.96D-05 ErrMax= 6.99D-05 EMaxC= 1.00D-01 BMatC= 3.53D-07 BMatP= 3.69D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.666D+01 0.727D+01-0.346D+01 0.306D+01 0.190D+01-0.302D+01 Coeff-Com: -0.663D+00 0.258D+01 Coeff: -0.666D+01 0.727D+01-0.346D+01 0.306D+01 0.190D+01-0.302D+01 Coeff: -0.663D+00 0.258D+01 RMSDP=3.70D-05 MaxDP=1.82D-03 DE=-2.30D-06 OVMax= 0.00D+00 Cycle 29 Pass 1 IDiag 1: RMSU= 1.81D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.94D+00 3.00D+00 3.00D+00 3.00D+00 E= -227.074254742325 Delta-E= -0.000003987823 Rises=F Damp=F DIIS: error= 6.92D-05 at cycle 29 NSaved= 9. NSaved= 9 IEnMin= 2 EnMin= -227.074273388118 IErMin= 9 ErrMin= 6.92D-05 ErrMax= 6.92D-05 EMaxC= 1.00D-01 BMatC= 3.37D-07 BMatP= 3.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D+01 0.170D+01-0.631D+00 0.460D+00-0.476D+00 0.210D+00 Coeff-Com: 0.521D+00-0.118D+01 0.175D+01 Coeff: -0.136D+01 0.170D+01-0.631D+00 0.460D+00-0.476D+00 0.210D+00 Coeff: 0.521D+00-0.118D+01 0.175D+01 RMSDP=3.37D-05 MaxDP=1.79D-03 DE=-3.99D-06 OVMax= 0.00D+00 Cycle 30 Pass 1 IDiag 1: RMSU= 1.94D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.83D+00 3.00D+00 3.00D+00 3.00D+00 2.43D+00 E= -227.074258604602 Delta-E= -0.000003862277 Rises=F Damp=F DIIS: error= 7.03D-05 at cycle 30 NSaved= 10. NSaved=10 IEnMin= 2 EnMin= -227.074273388118 IErMin= 9 ErrMin= 6.92D-05 ErrMax= 7.03D-05 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 3.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.517D+01-0.528D+01 0.316D+01-0.291D+01-0.329D+01 0.364D+01 Coeff-Com: 0.234D+01-0.419D+01-0.292D+00 0.266D+01 Coeff: 0.517D+01-0.528D+01 0.316D+01-0.291D+01-0.329D+01 0.364D+01 Coeff: 0.234D+01-0.419D+01-0.292D+00 0.266D+01 RMSDP=7.85D-05 MaxDP=4.22D-03 DE=-3.86D-06 OVMax= 0.00D+00 Cycle 31 Pass 1 IDiag 1: RMSU= 4.82D-05 CP: 1.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.47D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 E= -227.074267371061 Delta-E= -0.000008766459 Rises=F Damp=F DIIS: error= 6.62D-05 at cycle 31 NSaved= 11. NSaved=11 IEnMin= 2 EnMin= -227.074273388118 IErMin=11 ErrMin= 6.62D-05 ErrMax= 6.62D-05 EMaxC= 1.00D-01 BMatC= 3.13D-07 BMatP= 3.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D+01 0.657D+01-0.633D+01 0.557D+01 0.385D+01-0.577D+01 Coeff-Com: -0.119D+01 0.531D+01-0.152D+01-0.306D+01 0.312D+01 Coeff: -0.555D+01 0.657D+01-0.633D+01 0.557D+01 0.385D+01-0.577D+01 Coeff: -0.119D+01 0.531D+01-0.152D+01-0.306D+01 0.312D+01 RMSDP=8.39D-05 MaxDP=4.57D-03 DE=-8.77D-06 OVMax= 0.00D+00 Cycle 32 Pass 1 IDiag 1: RMSU= 2.88D-05 CP: 1.00D+00 9.34D-01 3.00D+00 3.00D+00 3.00D+00 CP: 1.53D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 2.05D+00 E= -227.074276408841 Delta-E= -0.000009037780 Rises=F Damp=F DIIS: error= 6.46D-05 at cycle 32 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -227.074276408841 IErMin=12 ErrMin= 6.46D-05 ErrMax= 6.46D-05 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 3.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 12 BigCof= 10.04 CofMax= 10.00 Det=-4.14D-11 Inversion failed. Reducing to 11 matrices. Coeff-Com: -0.538D+01 0.635D+01-0.398D+01 0.353D+01 0.840D+00-0.241D+01 Coeff-Com: 0.226D+01-0.150D+01 0.418D+00-0.162D+01 0.249D+01 Coeff: -0.538D+01 0.635D+01-0.398D+01 0.353D+01 0.840D+00-0.241D+01 Coeff: 0.226D+01-0.150D+01 0.418D+00-0.162D+01 0.249D+01 RMSDP=1.11D-04 MaxDP=6.11D-03 DE=-9.04D-06 OVMax= 0.00D+00 Cycle 33 Pass 1 IDiag 1: RMSU= 1.72D-05 CP: 1.00D+00 -3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.81D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 2.25D+00 E= -227.074287616213 Delta-E= -0.000011207372 Rises=F Damp=F DIIS: error= 5.55D-05 at cycle 33 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -227.074287616213 IErMin=12 ErrMin= 5.55D-05 ErrMax= 5.55D-05 EMaxC= 1.00D-01 BMatC= 2.67D-07 BMatP= 2.92D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.600D+01 0.680D+01-0.281D+01 0.236D+01 0.642D-01-0.451D+00 Coeff-Com: -0.842D+00-0.701D+00 0.518D+01-0.592D+01 0.811D+00 0.249D+01 Coeff: -0.600D+01 0.680D+01-0.281D+01 0.236D+01 0.642D-01-0.451D+00 Coeff: -0.842D+00-0.701D+00 0.518D+01-0.592D+01 0.811D+00 0.249D+01 RMSDP=1.74D-04 MaxDP=9.69D-03 DE=-1.12D-05 OVMax= 0.00D+00 Cycle 34 Pass 1 IDiag 1: RMSU= 1.47D-04 CP: 1.00D+00 -3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.07D+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 E= -227.074302930522 Delta-E= -0.000015314309 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 34 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -227.074302930522 IErMin=13 ErrMin= 4.33D-05 ErrMax= 4.33D-05 EMaxC= 1.00D-01 BMatC= 1.94D-07 BMatP= 2.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 13 BigCof= 10.97 CofMax= 10.00 Det=-7.51D-11 Inversion failed. Reducing to 12 matrices. Coeff-Com: 0.359D+01-0.376D+01 0.663D+00-0.576D+00-0.142D+00 0.219D+01 Coeff-Com: -0.327D+01-0.238D+01 0.818D+01-0.206D+01-0.633D+01 0.490D+01 Coeff: 0.359D+01-0.376D+01 0.663D+00-0.576D+00-0.142D+00 0.219D+01 Coeff: -0.327D+01-0.238D+01 0.818D+01-0.206D+01-0.633D+01 0.490D+01 RMSDP=2.95D-04 MaxDP=1.67D-02 DE=-1.53D-05 OVMax= 0.00D+00 Cycle 35 Pass 1 IDiag 1: RMSU= 8.35D-05 CP: 1.00D+00 -3.00D+00 3.00D+00 3.00D+00 -3.00D+00 CP: 2.79D-01 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 2.76D+00 E= -227.074319050713 Delta-E= -0.000016120191 Rises=F Damp=F DIIS: error= 1.59D-05 at cycle 35 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -227.074319050713 IErMin=13 ErrMin= 1.59D-05 ErrMax= 1.59D-05 EMaxC= 1.00D-01 BMatC= 6.68D-08 BMatP= 1.94D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D+01 0.199D+01-0.190D+01 0.146D+01-0.500D+00 0.945D+00 Coeff-Com: -0.170D+01 0.545D+00 0.272D+00 0.121D+01-0.118D+01-0.305D+00 Coeff-Com: 0.139D+01 Coeff: -0.122D+01 0.199D+01-0.190D+01 0.146D+01-0.500D+00 0.945D+00 Coeff: -0.170D+01 0.545D+00 0.272D+00 0.121D+01-0.118D+01-0.305D+00 Coeff: 0.139D+01 RMSDP=6.50D-05 MaxDP=3.71D-03 DE=-1.61D-05 OVMax= 0.00D+00 Cycle 36 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 -3.00D+00 3.00D+00 3.00D+00 -3.00D+00 CP: -2.16D-02 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: 1.18D+00 E= -227.074320393243 Delta-E= -0.000001342531 Rises=F Damp=F DIIS: error= 1.31D-05 at cycle 36 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -227.074320393243 IErMin=14 ErrMin= 1.31D-05 ErrMax= 1.31D-05 EMaxC= 1.00D-01 BMatC= 1.85D-08 BMatP= 6.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D+01 0.240D+01-0.645D+00 0.654D+00-0.732D-01-0.867D+00 Coeff-Com: 0.115D+01 0.138D+01-0.386D+01 0.112D+01 0.247D+01-0.177D+01 Coeff-Com: -0.204D+00 0.152D+01 Coeff: -0.227D+01 0.240D+01-0.645D+00 0.654D+00-0.732D-01-0.867D+00 Coeff: 0.115D+01 0.138D+01-0.386D+01 0.112D+01 0.247D+01-0.177D+01 Coeff: -0.204D+00 0.152D+01 RMSDP=4.74D-05 MaxDP=2.69D-03 DE=-1.34D-06 OVMax= 0.00D+00 Cycle 37 Pass 1 IDiag 1: RMSU= 7.96D-06 CP: 1.00D+00 -3.00D+00 3.00D+00 3.00D+00 -3.00D+00 CP: -2.30D-01 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: 1.31D+00 2.83D+00 E= -227.074320729580 Delta-E= -0.000000336337 Rises=F Damp=F DIIS: error= 9.28D-06 at cycle 37 NSaved= 15. NSaved=15 IEnMin=15 EnMin= -227.074320729580 IErMin=15 ErrMin= 9.28D-06 ErrMax= 9.28D-06 EMaxC= 1.00D-01 BMatC= 1.32D-08 BMatP= 1.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D+00 0.860D+00-0.374D+00 0.392D+00 0.106D+00-0.786D+00 Coeff-Com: 0.739D+00 0.103D+01-0.221D+01 0.531D+00 0.137D+01-0.893D+00 Coeff-Com: -0.390D+00 0.544D+00 0.918D+00 Coeff: -0.844D+00 0.860D+00-0.374D+00 0.392D+00 0.106D+00-0.786D+00 Coeff: 0.739D+00 0.103D+01-0.221D+01 0.531D+00 0.137D+01-0.893D+00 Coeff: -0.390D+00 0.544D+00 0.918D+00 RMSDP=1.70D-05 MaxDP=9.90D-04 DE=-3.36D-07 OVMax= 0.00D+00 Cycle 38 Pass 1 IDiag 1: RMSU= 2.56D-06 CP: 1.00D+00 -3.00D+00 3.00D+00 3.00D+00 -3.00D+00 CP: -1.42D-01 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: 1.29D+00 2.20D+00 4.81D-01 E= -227.074320652033 Delta-E= 0.000000077547 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 38 NSaved= 16. NSaved=16 IEnMin=15 EnMin= -227.074320729580 IErMin=16 ErrMin= 7.03D-06 ErrMax= 7.03D-06 EMaxC= 1.00D-01 BMatC= 1.39D-08 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.126D+01-0.158D+01 0.116D+01-0.103D+01 0.103D+00 0.749D+00 Coeff-Com: -0.602D+00-0.180D+01 0.374D+01-0.135D+01-0.206D+01 0.172D+01 Coeff-Com: 0.456D-01-0.112D+01 0.665D+00 0.111D+01 Coeff: 0.126D+01-0.158D+01 0.116D+01-0.103D+01 0.103D+00 0.749D+00 Coeff: -0.602D+00-0.180D+01 0.374D+01-0.135D+01-0.206D+01 0.172D+01 Coeff: 0.456D-01-0.112D+01 0.665D+00 0.111D+01 RMSDP=3.88D-05 MaxDP=2.18D-03 DE= 7.75D-08 OVMax= 0.00D+00 Cycle 39 Pass 1 IDiag 1: RMSU= 1.58D-05 CP: 1.00D+00 -3.00D+00 3.00D+00 3.00D+00 -3.00D+00 CP: -3.33D-01 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: 1.37D+00 3.00D+00 1.45D+00 7.15D-01 E= -227.074320677527 Delta-E= -0.000000025494 Rises=F Damp=F DIIS: error= 1.01D-05 at cycle 39 NSaved= 17. NSaved=17 IEnMin=15 EnMin= -227.074320729580 IErMin=16 ErrMin= 7.03D-06 ErrMax= 1.01D-05 EMaxC= 1.00D-01 BMatC= 9.95D-09 BMatP= 1.32D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D+00-0.635D-01-0.224D+00 0.177D+00-0.126D+00 0.492D+00 Coeff-Com: -0.738D+00-0.149D+00 0.104D+01-0.134D+00-0.829D+00 0.491D+00 Coeff-Com: 0.145D+00-0.352D+00-0.886D+00 0.538D+00 0.146D+01 Coeff: 0.161D+00-0.635D-01-0.224D+00 0.177D+00-0.126D+00 0.492D+00 Coeff: -0.738D+00-0.149D+00 0.104D+01-0.134D+00-0.829D+00 0.491D+00 Coeff: 0.145D+00-0.352D+00-0.886D+00 0.538D+00 0.146D+01 RMSDP=2.84D-05 MaxDP=1.70D-03 DE=-2.55D-08 OVMax= 0.00D+00 Cycle 40 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -227.074320653291 Delta-E= 0.000000024236 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 40 NSaved= 18. NSaved=18 IEnMin=15 EnMin= -227.074320729580 IErMin=18 ErrMin= 5.08D-06 ErrMax= 5.08D-06 EMaxC= 1.00D-01 BMatC= 6.73D-09 BMatP= 9.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.896D+00 0.935D+00-0.375D+00 0.395D+00 0.238D-01-0.604D+00 Coeff-Com: 0.723D+00 0.776D+00-0.211D+01 0.642D+00 0.136D+01-0.105D+01 Coeff-Com: -0.110D+00 0.680D+00 0.264D+00-0.126D+01 0.307D-01 0.157D+01 Coeff: -0.896D+00 0.935D+00-0.375D+00 0.395D+00 0.238D-01-0.604D+00 Coeff: 0.723D+00 0.776D+00-0.211D+01 0.642D+00 0.136D+01-0.105D+01 Coeff: -0.110D+00 0.680D+00 0.264D+00-0.126D+01 0.307D-01 0.157D+01 RMSDP=4.03D-06 MaxDP=1.94D-04 DE= 2.42D-08 OVMax= 0.00D+00 Cycle 41 Pass 1 IDiag 1: RMSU= 4.03D-06 CP: 1.00D+00 E= -227.074320647451 Delta-E= 0.000000005841 Rises=F Damp=F DIIS: error= 3.89D-06 at cycle 41 NSaved= 19. NSaved=19 IEnMin=15 EnMin= -227.074320729580 IErMin=19 ErrMin= 3.89D-06 ErrMax= 3.89D-06 EMaxC= 1.00D-01 BMatC= 3.04D-09 BMatP= 6.73D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.168D+00 0.126D+00 0.423D-01-0.107D-01 0.417D-01-0.186D+00 Coeff-Com: 0.271D+00 0.619D-01-0.389D+00 0.624D-01 0.327D+00-0.225D+00 Coeff-Com: -0.318D-01 0.105D+00 0.297D+00-0.369D+00-0.586D-01-0.144D+00 Coeff-Com: 0.125D+01 Coeff: -0.168D+00 0.126D+00 0.423D-01-0.107D-01 0.417D-01-0.186D+00 Coeff: 0.271D+00 0.619D-01-0.389D+00 0.624D-01 0.327D+00-0.225D+00 Coeff: -0.318D-01 0.105D+00 0.297D+00-0.369D+00-0.586D-01-0.144D+00 Coeff: 0.125D+01 RMSDP=1.10D-05 MaxDP=6.12D-04 DE= 5.84D-09 OVMax= 0.00D+00 Cycle 42 Pass 1 IDiag 1: RMSU= 3.99D-06 CP: 1.00D+00 3.00D+00 E= -227.074320658772 Delta-E= -0.000000011321 Rises=F Damp=F DIIS: error= 1.39D-06 at cycle 42 NSaved= 20. NSaved=20 IEnMin=15 EnMin= -227.074320729580 IErMin=20 ErrMin= 1.39D-06 ErrMax= 1.39D-06 EMaxC= 1.00D-01 BMatC= 2.55D-10 BMatP= 3.04D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.352D+00-0.313D+00 0.172D-01-0.569D-01-0.432D-01 0.278D+00 Coeff-Com: -0.350D+00-0.244D+00 0.786D+00-0.219D+00-0.533D+00 0.399D+00 Coeff-Com: 0.564D-01-0.257D+00-0.275D+00 0.628D+00 0.190D-01-0.527D+00 Coeff-Com: -0.536D+00 0.182D+01 Coeff: 0.352D+00-0.313D+00 0.172D-01-0.569D-01-0.432D-01 0.278D+00 Coeff: -0.350D+00-0.244D+00 0.786D+00-0.219D+00-0.533D+00 0.399D+00 Coeff: 0.564D-01-0.257D+00-0.275D+00 0.628D+00 0.190D-01-0.527D+00 Coeff: -0.536D+00 0.182D+01 RMSDP=1.42D-06 MaxDP=8.43D-05 DE=-1.13D-08 OVMax= 0.00D+00 Cycle 43 Pass 1 IDiag 1: RMSU= 1.08D-06 CP: 1.00D+00 3.00D+00 1.23D+00 E= -227.074320660744 Delta-E= -0.000000001972 Rises=F Damp=F DIIS: error= 1.62D-06 at cycle 43 NSaved= 20. NSaved=20 IEnMin=14 EnMin= -227.074320729580 IErMin=19 ErrMin= 1.39D-06 ErrMax= 1.62D-06 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.546D-01-0.352D-01-0.482D-01 0.373D-01-0.112D-01 0.108D-01 Coeff-Com: 0.818D-02-0.490D-01 0.425D-01 0.458D-02-0.160D-01 0.150D-02 Coeff-Com: 0.339D-01-0.929D-01 0.934D-02 0.102D-01 0.289D+00-0.269D+00 Coeff-Com: -0.113D+01 0.215D+01 Coeff: 0.546D-01-0.352D-01-0.482D-01 0.373D-01-0.112D-01 0.108D-01 Coeff: 0.818D-02-0.490D-01 0.425D-01 0.458D-02-0.160D-01 0.150D-02 Coeff: 0.339D-01-0.929D-01 0.934D-02 0.102D-01 0.289D+00-0.269D+00 Coeff: -0.113D+01 0.215D+01 RMSDP=2.75D-06 MaxDP=1.82D-04 DE=-1.97D-09 OVMax= 0.00D+00 Cycle 44 Pass 1 IDiag 1: RMSU= 9.80D-07 CP: 1.00D+00 3.00D+00 6.30D-01 1.60D-01 E= -227.074320667735 Delta-E= -0.000000006991 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 44 NSaved= 20. NSaved=20 IEnMin=13 EnMin= -227.074320729580 IErMin=18 ErrMin= 1.39D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 1.61D-10 BMatP= 2.55D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-02-0.147D-01 0.358D-01-0.221D-01 0.354D-01-0.704D-01 Coeff-Com: 0.557D-01-0.232D-01-0.326D-02 0.106D-02 0.996D-02-0.844D-02 Coeff-Com: 0.677D-01-0.102D+00 0.673D-01-0.760D-01 0.275D+00-0.540D+00 Coeff-Com: -0.605D+00 0.192D+01 Coeff: -0.110D-02-0.147D-01 0.358D-01-0.221D-01 0.354D-01-0.704D-01 Coeff: 0.557D-01-0.232D-01-0.326D-02 0.106D-02 0.996D-02-0.844D-02 Coeff: 0.677D-01-0.102D+00 0.673D-01-0.760D-01 0.275D+00-0.540D+00 Coeff: -0.605D+00 0.192D+01 RMSDP=3.24D-06 MaxDP=1.93D-04 DE=-6.99D-09 OVMax= 0.00D+00 Cycle 45 Pass 1 IDiag 1: RMSU= 2.33D-07 CP: 1.00D+00 3.00D+00 1.25D+00 2.10D+00 8.79D-01 E= -227.074320674537 Delta-E= -0.000000006801 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 45 NSaved= 20. NSaved=20 IEnMin=12 EnMin= -227.074320729580 IErMin=17 ErrMin= 1.39D-06 ErrMax= 1.57D-06 EMaxC= 1.00D-01 BMatC= 2.30D-10 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-01 0.646D-01-0.119D-01 0.126D-01-0.107D-01 0.273D-01 Coeff-Com: -0.266D-01 0.619D-03 0.989D-02-0.169D-02-0.118D-01 0.118D-01 Coeff-Com: 0.526D-01-0.555D-01-0.129D+00 0.258D+00 0.483D+00-0.967D+00 Coeff-Com: -0.299D+00 0.166D+01 Coeff: -0.641D-01 0.646D-01-0.119D-01 0.126D-01-0.107D-01 0.273D-01 Coeff: -0.266D-01 0.619D-03 0.989D-02-0.169D-02-0.118D-01 0.118D-01 Coeff: 0.526D-01-0.555D-01-0.129D+00 0.258D+00 0.483D+00-0.967D+00 Coeff: -0.299D+00 0.166D+01 RMSDP=1.31D-06 MaxDP=9.48D-05 DE=-6.80D-09 OVMax= 0.00D+00 Cycle 46 Pass 1 IDiag 1: RMSU= 1.07D-07 CP: 1.00D+00 3.00D+00 9.67D-01 1.86D+00 1.52D+00 CP: 1.64D+00 E= -227.074320678667 Delta-E= -0.000000004131 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 46 NSaved= 20. NSaved=20 IEnMin=11 EnMin= -227.074320729580 IErMin=20 ErrMin= 1.14D-06 ErrMax= 1.14D-06 EMaxC= 1.00D-01 BMatC= 1.04D-10 BMatP= 1.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-02 0.121D-01-0.253D-02-0.135D-02 0.382D-02 0.104D-02 Coeff-Com: -0.858D-02 0.808D-02 0.994D-03 0.324D-02-0.521D-01 0.526D-01 Coeff-Com: -0.215D-01 0.109D+00-0.242D+00-0.243D+00 0.117D+01-0.760D+00 Coeff-Com: -0.131D+01 0.229D+01 Coeff: -0.854D-02 0.121D-01-0.253D-02-0.135D-02 0.382D-02 0.104D-02 Coeff: -0.858D-02 0.808D-02 0.994D-03 0.324D-02-0.521D-01 0.526D-01 Coeff: -0.215D-01 0.109D+00-0.242D+00-0.243D+00 0.117D+01-0.760D+00 Coeff: -0.131D+01 0.229D+01 RMSDP=1.15D-06 MaxDP=8.47D-05 DE=-4.13D-09 OVMax= 0.00D+00 Cycle 47 Pass 1 IDiag 1: RMSU= 8.53D-08 CP: 1.00D+00 3.00D+00 7.30D-01 1.66D+00 2.06D+00 CP: 2.57D+00 2.55D+00 E= -227.074320679629 Delta-E= -0.000000000962 Rises=F Damp=F DIIS: error= 1.21D-06 at cycle 47 NSaved= 20. NSaved=20 IEnMin=10 EnMin= -227.074320729580 IErMin=19 ErrMin= 1.14D-06 ErrMax= 1.21D-06 EMaxC= 1.00D-01 BMatC= 9.07D-11 BMatP= 1.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.334D-01-0.335D-01 0.828D-04 0.362D-02-0.242D-02 0.143D-02 Coeff-Com: -0.477D-02 0.629D-02-0.412D-02 0.614D-02-0.395D-01 0.487D-01 Coeff-Com: 0.893D-02-0.294D-01-0.164D+00 0.236D+00 0.606D-01-0.206D-01 Coeff-Com: -0.150D+01 0.240D+01 Coeff: 0.334D-01-0.335D-01 0.828D-04 0.362D-02-0.242D-02 0.143D-02 Coeff: -0.477D-02 0.629D-02-0.412D-02 0.614D-02-0.395D-01 0.487D-01 Coeff: 0.893D-02-0.294D-01-0.164D+00 0.236D+00 0.606D-01-0.206D-01 Coeff: -0.150D+01 0.240D+01 RMSDP=7.37D-07 MaxDP=4.13D-05 DE=-9.62D-10 OVMax= 0.00D+00 Cycle 48 Pass 1 IDiag 1: RMSU= 3.21D-07 CP: 1.00D+00 3.00D+00 6.85D-01 1.97D+00 2.53D+00 CP: 3.00D+00 3.00D+00 2.43D+00 E= -227.074320679666 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 48 NSaved= 20. NSaved=20 IEnMin= 9 EnMin= -227.074320729580 IErMin=20 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 8.27D-11 BMatP= 9.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.354D-01 0.350D-01 0.284D-01-0.476D-01 0.764D-02 0.125D-01 Coeff-Com: -0.424D-02-0.283D-01 0.853D-01-0.708D-03-0.162D-01-0.304D+00 Coeff-Com: 0.533D+00 0.558D+00-0.188D+01 0.499D+00 0.298D+01-0.337D+01 Coeff-Com: -0.117D+01 0.313D+01 Coeff: -0.354D-01 0.350D-01 0.284D-01-0.476D-01 0.764D-02 0.125D-01 Coeff: -0.424D-02-0.283D-01 0.853D-01-0.708D-03-0.162D-01-0.304D+00 Coeff: 0.533D+00 0.558D+00-0.188D+01 0.499D+00 0.298D+01-0.337D+01 Coeff: -0.117D+01 0.313D+01 RMSDP=1.95D-06 MaxDP=1.46D-04 DE=-3.64D-11 OVMax= 0.00D+00 Cycle 49 Pass 1 IDiag 1: RMSU= 4.83D-07 CP: 1.00D+00 3.00D+00 8.87D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -227.074320679366 Delta-E= 0.000000000300 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 49 NSaved= 20. NSaved=20 IEnMin= 8 EnMin= -227.074320729580 IErMin=19 ErrMin= 1.09D-06 ErrMax= 1.09D-06 EMaxC= 1.00D-01 BMatC= 8.20D-11 BMatP= 8.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-03 0.358D-03 0.116D-01-0.243D-01 0.212D-01-0.424D-02 Coeff-Com: 0.191D-01-0.127D+00 0.134D+00-0.731D-01 0.182D+00-0.226D+00 Coeff-Com: -0.307D+00 0.126D+01-0.743D+00-0.190D+01 0.387D+01-0.149D+01 Coeff-Com: -0.261D+01 0.301D+01 Coeff: -0.544D-03 0.358D-03 0.116D-01-0.243D-01 0.212D-01-0.424D-02 Coeff: 0.191D-01-0.127D+00 0.134D+00-0.731D-01 0.182D+00-0.226D+00 Coeff: -0.307D+00 0.126D+01-0.743D+00-0.190D+01 0.387D+01-0.149D+01 Coeff: -0.261D+01 0.301D+01 RMSDP=2.60D-06 MaxDP=1.95D-04 DE= 3.00D-10 OVMax= 0.00D+00 Cycle 50 Pass 1 IDiag 1: RMSU= 1.52D-06 CP: 1.00D+00 3.00D+00 4.93D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 E= -227.074320678872 Delta-E= 0.000000000493 Rises=F Damp=F DIIS: error= 6.91D-07 at cycle 50 NSaved= 20. NSaved=20 IEnMin= 7 EnMin= -227.074320729580 IErMin=20 ErrMin= 6.91D-07 ErrMax= 6.91D-07 EMaxC= 1.00D-01 BMatC= 4.34D-11 BMatP= 8.20D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.343D-03-0.140D-01 0.177D-01-0.551D-02 0.141D-03-0.536D-02 Coeff-Com: 0.306D-01-0.549D-01 0.617D-01-0.321D-01-0.133D+00 0.933D-01 Coeff-Com: -0.311D-01 0.113D+00 0.328D+00-0.159D+01 0.172D+01 0.365D+00 Coeff-Com: -0.223D+01 0.237D+01 Coeff: 0.343D-03-0.140D-01 0.177D-01-0.551D-02 0.141D-03-0.536D-02 Coeff: 0.306D-01-0.549D-01 0.617D-01-0.321D-01-0.133D+00 0.933D-01 Coeff: -0.311D-01 0.113D+00 0.328D+00-0.159D+01 0.172D+01 0.365D+00 Coeff: -0.223D+01 0.237D+01 RMSDP=2.27D-06 MaxDP=1.69D-04 DE= 4.93D-10 OVMax= 0.00D+00 Cycle 51 Pass 1 IDiag 1: RMSU= 1.88D-06 CP: 1.00D+00 3.00D+00 7.20D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 1.59D+00 E= -227.074320678476 Delta-E= 0.000000000396 Rises=F Damp=F DIIS: error= 6.61D-07 at cycle 51 NSaved= 20. NSaved=20 IEnMin= 6 EnMin= -227.074320729580 IErMin=20 ErrMin= 6.61D-07 ErrMax= 6.61D-07 EMaxC= 1.00D-01 BMatC= 4.58D-11 BMatP= 4.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.387D-01-0.170D-01-0.461D-02-0.102D-01 0.120D+00 Coeff-Com: -0.897D-01 0.919D-02-0.220D+00 0.502D+00 0.282D+00-0.165D+01 Coeff-Com: 0.816D+00 0.235D+01-0.373D+01 0.642D+00 0.246D+01-0.180D+01 Coeff-Com: -0.851D+00 0.219D+01 Coeff: -0.280D-01 0.387D-01-0.170D-01-0.461D-02-0.102D-01 0.120D+00 Coeff: -0.897D-01 0.919D-02-0.220D+00 0.502D+00 0.282D+00-0.165D+01 Coeff: 0.816D+00 0.235D+01-0.373D+01 0.642D+00 0.246D+01-0.180D+01 Coeff: -0.851D+00 0.219D+01 RMSDP=2.08D-06 MaxDP=1.54D-04 DE= 3.96D-10 OVMax= 0.00D+00 Cycle 52 Pass 1 IDiag 1: RMSU= 1.66D-07 CP: 1.00D+00 3.00D+00 9.31D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.08D+00 1.93D+00 E= -227.074320679052 Delta-E= -0.000000000576 Rises=F Damp=F DIIS: error= 8.11D-07 at cycle 52 NSaved= 20. NSaved=20 IEnMin= 5 EnMin= -227.074320729580 IErMin=19 ErrMin= 6.61D-07 ErrMax= 8.11D-07 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 4.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-02 0.331D-02-0.265D-02 0.953D-02-0.185D-01 0.522D-01 Coeff-Com: -0.791D-01 0.648D-02 0.226D+00-0.611D-01-0.253D+00 0.138D+00 Coeff-Com: -0.167D+00 0.822D+00-0.828D+00-0.587D+00 0.153D+01-0.894D+00 Coeff-Com: -0.783D+00 0.189D+01 Coeff: -0.271D-02 0.331D-02-0.265D-02 0.953D-02-0.185D-01 0.522D-01 Coeff: -0.791D-01 0.648D-02 0.226D+00-0.611D-01-0.253D+00 0.138D+00 Coeff: -0.167D+00 0.822D+00-0.828D+00-0.587D+00 0.153D+01-0.894D+00 Coeff: -0.783D+00 0.189D+01 RMSDP=1.73D-06 MaxDP=1.32D-04 DE=-5.76D-10 OVMax= 0.00D+00 Cycle 53 Pass 1 IDiag 1: RMSU= 3.33D-07 CP: 1.00D+00 3.00D+00 5.90D-01 3.00D+00 3.00D+00 CP: 3.00D+00 3.00D+00 3.00D+00 3.00D+00 3.00D+00 CP: 2.68D+00 1.92D+00 3.00D+00 E= -227.074320681726 Delta-E= -0.000000002673 Rises=F Damp=F DIIS: error= 3.23D-07 at cycle 53 NSaved= 20. NSaved=20 IEnMin= 4 EnMin= -227.074320729580 IErMin=20 ErrMin= 3.23D-07 ErrMax= 3.23D-07 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 4.34D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.405D-02-0.712D-02 0.553D-02-0.224D-01 0.502D-01 Coeff-Com: -0.199D-01-0.210D+00 0.234D+00 0.158D-01-0.169D+00 0.202D+00 Coeff-Com: -0.218D+00 0.455D+00-0.151D+00-0.798D+00 0.120D+01-0.391D+00 Coeff-Com: -0.182D+01 0.263D+01 Coeff: -0.115D-02 0.405D-02-0.712D-02 0.553D-02-0.224D-01 0.502D-01 Coeff: -0.199D-01-0.210D+00 0.234D+00 0.158D-01-0.169D+00 0.202D+00 Coeff: -0.218D+00 0.455D+00-0.151D+00-0.798D+00 0.120D+01-0.391D+00 Coeff: -0.182D+01 0.263D+01 RMSDP=1.14D-06 MaxDP=6.45D-05 DE=-2.67D-09 OVMax= 0.00D+00 Cycle 54 Pass 1 IDiag 1: RMSU= 3.19D-07 CP: 1.00D+00 3.00D+00 5.58D-01 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 2.35D+00 3.00D+00 1.78D+00 E= -227.074320684566 Delta-E= -0.000000002840 Rises=F Damp=F DIIS: error= 2.49D-07 at cycle 54 NSaved= 20. NSaved=20 IEnMin= 3 EnMin= -227.074320729580 IErMin=20 ErrMin= 2.49D-07 ErrMax= 2.49D-07 EMaxC= 1.00D-01 BMatC= 4.92D-12 BMatP= 1.18D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.182D-02-0.203D-02-0.540D-02 0.586D-03 0.170D-01-0.607D-02 Coeff-Com: -0.916D-01 0.572D-01 0.152D+00-0.204D+00 0.211D-01 0.657D-01 Coeff-Com: 0.139D+00-0.470D-02-0.413D+00 0.313D+00 0.353D+00-0.951D+00 Coeff-Com: 0.232D+00 0.133D+01 Coeff: 0.182D-02-0.203D-02-0.540D-02 0.586D-03 0.170D-01-0.607D-02 Coeff: -0.916D-01 0.572D-01 0.152D+00-0.204D+00 0.211D-01 0.657D-01 Coeff: 0.139D+00-0.470D-02-0.413D+00 0.313D+00 0.353D+00-0.951D+00 Coeff: 0.232D+00 0.133D+01 RMSDP=5.01D-07 MaxDP=3.25D-05 DE=-2.84D-09 OVMax= 0.00D+00 Cycle 55 Pass 1 IDiag 1: RMSU= 2.02D-07 CP: 1.00D+00 3.00D+00 5.12D-01 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 2.50D+00 3.00D+00 2.15D+00 1.94D+00 E= -227.074320685990 Delta-E= -0.000000001424 Rises=F Damp=F DIIS: error= 2.65D-07 at cycle 55 NSaved= 20. NSaved=20 IEnMin= 2 EnMin= -227.074320729580 IErMin=19 ErrMin= 2.49D-07 ErrMax= 2.65D-07 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 4.92D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.764D-03-0.385D-02 0.207D-01-0.334D-01-0.513D-02 0.155D+00 Coeff-Com: -0.825D-01-0.165D+00 0.152D+00 0.747D-01-0.420D-01-0.385D+00 Coeff-Com: 0.241D+00 0.501D+00-0.768D+00 0.111D+00 0.124D+01-0.120D+01 Coeff-Com: -0.893D+00 0.208D+01 Coeff: 0.764D-03-0.385D-02 0.207D-01-0.334D-01-0.513D-02 0.155D+00 Coeff: -0.825D-01-0.165D+00 0.152D+00 0.747D-01-0.420D-01-0.385D+00 Coeff: 0.241D+00 0.501D+00-0.768D+00 0.111D+00 0.124D+01-0.120D+01 Coeff: -0.893D+00 0.208D+01 RMSDP=1.56D-07 MaxDP=9.71D-06 DE=-1.42D-09 OVMax= 0.00D+00 Cycle 56 Pass 1 IDiag 1: RMSU= 5.25D-08 CP: 1.00D+00 3.00D+00 4.94D-01 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 2.52D+00 3.00D+00 2.16D+00 2.22D+00 CP: 1.41D+00 E= -227.074320686312 Delta-E= -0.000000000322 Rises=F Damp=F DIIS: error= 2.10D-07 at cycle 56 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -227.074320729580 IErMin=20 ErrMin= 2.10D-07 ErrMax= 2.10D-07 EMaxC= 1.00D-01 BMatC= 1.55D-12 BMatP= 2.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.223D-02 0.655D-02-0.940D-02 0.740D-02 0.823D-02 0.352D-02 Coeff-Com: -0.381D-01 0.443D-01-0.757D-01 0.183D+00-0.184D+00-0.102D+00 Coeff-Com: 0.278D+00-0.123D+00-0.178D+00 0.227D+00 0.152D+00-0.366D+00 Coeff-Com: -0.767D+00 0.193D+01 Coeff: -0.223D-02 0.655D-02-0.940D-02 0.740D-02 0.823D-02 0.352D-02 Coeff: -0.381D-01 0.443D-01-0.757D-01 0.183D+00-0.184D+00-0.102D+00 Coeff: 0.278D+00-0.123D+00-0.178D+00 0.227D+00 0.152D+00-0.366D+00 Coeff: -0.767D+00 0.193D+01 RMSDP=2.10D-07 MaxDP=1.22D-05 DE=-3.22D-10 OVMax= 0.00D+00 Cycle 57 Pass 1 IDiag 1: RMSU= 1.38D-08 CP: 1.00D+00 3.00D+00 4.93D-01 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 2.59D+00 3.00D+00 2.14D+00 2.53D+00 CP: 1.97D+00 1.79D+00 E= -227.074320686169 Delta-E= 0.000000000143 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 57 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -227.074320729580 IErMin=20 ErrMin= 1.66D-07 ErrMax= 1.66D-07 EMaxC= 1.00D-01 BMatC= 9.81D-13 BMatP= 1.55D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.527D-02-0.136D-01 0.137D-01-0.694D-02-0.190D-01 0.724D-02 Coeff-Com: 0.296D-01 0.308D-01-0.155D+00 0.166D+00-0.729D-02-0.967D-01 Coeff-Com: 0.415D-01 0.137D+00-0.354D+00 0.171D+00 0.393D+00-0.180D+00 Coeff-Com: -0.118D+01 0.201D+01 Coeff: 0.527D-02-0.136D-01 0.137D-01-0.694D-02-0.190D-01 0.724D-02 Coeff: 0.296D-01 0.308D-01-0.155D+00 0.166D+00-0.729D-02-0.967D-01 Coeff: 0.415D-01 0.137D+00-0.354D+00 0.171D+00 0.393D+00-0.180D+00 Coeff: -0.118D+01 0.201D+01 RMSDP=1.04D-07 MaxDP=7.09D-06 DE= 1.43D-10 OVMax= 0.00D+00 Cycle 58 Pass 1 IDiag 1: RMSU= 8.31D-09 CP: 1.00D+00 3.00D+00 4.78D-01 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 2.60D+00 3.00D+00 2.18D+00 2.70D+00 CP: 2.21D+00 2.30D+00 2.43D+00 E= -227.074320685933 Delta-E= 0.000000000236 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 58 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -227.074320729580 IErMin=20 ErrMin= 1.30D-07 ErrMax= 1.30D-07 EMaxC= 1.00D-01 BMatC= 7.13D-13 BMatP= 9.81D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-03 0.268D-02-0.325D-02-0.121D-01 0.287D-01-0.163D-01 Coeff-Com: -0.106D-01-0.144D-01 0.982D-01-0.579D-01-0.344D-01-0.776D-02 Coeff-Com: 0.123D+00-0.112D+00-0.733D-01 0.135D+00 0.418D+00-0.833D+00 Coeff-Com: -0.312D+00 0.168D+01 Coeff: -0.498D-03 0.268D-02-0.325D-02-0.121D-01 0.287D-01-0.163D-01 Coeff: -0.106D-01-0.144D-01 0.982D-01-0.579D-01-0.344D-01-0.776D-02 Coeff: 0.123D+00-0.112D+00-0.733D-01 0.135D+00 0.418D+00-0.833D+00 Coeff: -0.312D+00 0.168D+01 RMSDP=6.17D-08 MaxDP=3.83D-06 DE= 2.36D-10 OVMax= 0.00D+00 Cycle 59 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 1.00D+00 3.00D+00 4.70D-01 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 2.61D+00 3.00D+00 2.20D+00 2.80D+00 CP: 2.37D+00 2.66D+00 3.00D+00 2.01D+00 E= -227.074320685732 Delta-E= 0.000000000201 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 59 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -227.074320729580 IErMin=20 ErrMin= 1.06D-07 ErrMax= 1.06D-07 EMaxC= 1.00D-01 BMatC= 5.75D-13 BMatP= 7.13D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-03 0.296D-03 0.138D-01-0.426D-01 0.409D-01-0.267D-02 Coeff-Com: 0.208D-01-0.628D-01-0.327D-01 0.105D+00-0.233D-01-0.610D-01 Coeff-Com: 0.280D-02 0.126D+00-0.137D+00-0.290D+00 0.892D+00-0.432D+00 Coeff-Com: -0.139D+01 0.227D+01 Coeff: -0.505D-03 0.296D-03 0.138D-01-0.426D-01 0.409D-01-0.267D-02 Coeff: 0.208D-01-0.628D-01-0.327D-01 0.105D+00-0.233D-01-0.610D-01 Coeff: 0.280D-02 0.126D+00-0.137D+00-0.290D+00 0.892D+00-0.432D+00 Coeff: -0.139D+01 0.227D+01 RMSDP=5.96D-08 MaxDP=3.74D-06 DE= 2.01D-10 OVMax= 0.00D+00 Cycle 60 Pass 1 IDiag 1: Restarting incremental Fock formation. E= -227.074320685565 Delta-E= 0.000000000167 Rises=F Damp=F DIIS: error= 9.96D-08 at cycle 60 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -227.074320729580 IErMin=20 ErrMin= 9.96D-08 ErrMax= 9.96D-08 EMaxC= 1.00D-01 BMatC= 4.88D-13 BMatP= 5.75D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-9.96D-15 Inversion failed. Reducing to 19 matrices. Coeff-Com: -0.149D-02 0.240D-02 0.636D-02-0.453D-01 0.902D-01-0.428D-01 Coeff-Com: -0.750D-01 0.886D-01 0.134D-02-0.569D-01-0.387D-01 0.140D+00 Coeff-Com: -0.500D-01-0.366D+00 0.647D+00 0.176D+00-0.118D+01 0.290D-01 Coeff-Com: 0.168D+01 Coeff: -0.149D-02 0.240D-02 0.636D-02-0.453D-01 0.902D-01-0.428D-01 Coeff: -0.750D-01 0.886D-01 0.134D-02-0.569D-01-0.387D-01 0.140D+00 Coeff: -0.500D-01-0.366D+00 0.647D+00 0.176D+00-0.118D+01 0.290D-01 Coeff: 0.168D+01 RMSDP=2.49D-08 MaxDP=2.20D-06 DE= 1.67D-10 OVMax= 0.00D+00 Cycle 61 Pass 1 IDiag 1: RMSU= 2.49D-08 CP: 1.00D+00 E= -227.074320685478 Delta-E= 0.000000000087 Rises=F Damp=F DIIS: error= 9.50D-08 at cycle 61 NSaved= 20. NSaved=20 IEnMin= 1 EnMin= -227.074320729580 IErMin=20 ErrMin= 9.50D-08 ErrMax= 9.50D-08 EMaxC= 1.00D-01 BMatC= 4.29D-13 BMatP= 4.88D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 20 BigCof= 0.00 CofMax= 10.00 Det=-5.94D-15 Inversion failed. Reducing to 19 matrices. Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-6.24D-15 Inversion failed. Reducing to 18 matrices. Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-7.12D-15 Inversion failed. Reducing to 17 matrices. Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-7.23D-15 Inversion failed. Reducing to 16 matrices. Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-7.74D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.268D-03 0.205D-01-0.494D-01 0.459D-01-0.117D-01-0.406D-01 Coeff-Com: 0.385D-01 0.283D-01 0.320D-01-0.226D+00 0.158D+00 0.280D+00 Coeff-Com: -0.401D+00-0.373D+00 0.150D+01 Coeff: -0.268D-03 0.205D-01-0.494D-01 0.459D-01-0.117D-01-0.406D-01 Coeff: 0.385D-01 0.283D-01 0.320D-01-0.226D+00 0.158D+00 0.280D+00 Coeff: -0.401D+00-0.373D+00 0.150D+01 RMSDP=1.99D-08 MaxDP=1.21D-06 DE= 8.66D-11 OVMax= 0.00D+00 Cycle 62 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.42D+00 E= -227.074320685435 Delta-E= 0.000000000044 Rises=F Damp=F DIIS: error= 9.36D-08 at cycle 62 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -227.074320729580 IErMin=16 ErrMin= 9.36D-08 ErrMax= 9.36D-08 EMaxC= 1.00D-01 BMatC= 4.12D-13 BMatP= 4.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-4.42D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: 0.194D-04 0.157D-01-0.333D-01 0.263D-01-0.248D-01 0.492D-02 Coeff-Com: 0.299D-01 0.861D-01-0.217D+00-0.283D-01 0.377D+00-0.186D-01 Coeff-Com: -0.613D+00 0.121D+00 0.127D+01 Coeff: 0.194D-04 0.157D-01-0.333D-01 0.263D-01-0.248D-01 0.492D-02 Coeff: 0.299D-01 0.861D-01-0.217D+00-0.283D-01 0.377D+00-0.186D-01 Coeff: -0.613D+00 0.121D+00 0.127D+01 RMSDP=1.49D-08 MaxDP=7.93D-07 DE= 4.39D-11 OVMax= 0.00D+00 Cycle 63 Pass 1 IDiag 1: RMSU= 9.14D-09 CP: 1.00D+00 1.50D+00 1.69D+00 E= -227.074320685442 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 9.37D-08 at cycle 63 NSaved= 16. NSaved=16 IEnMin= 1 EnMin= -227.074320729580 IErMin=15 ErrMin= 9.36D-08 ErrMax= 9.37D-08 EMaxC= 1.00D-01 BMatC= 4.07D-13 BMatP= 4.12D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.42D-15 Inversion failed. Reducing to 15 matrices. Coeff-Com: -0.546D-04 0.143D-02-0.244D-02 0.284D-02-0.603D-02-0.127D-01 Coeff-Com: 0.515D-01-0.648D-02-0.109D+00 0.774D-01 0.162D+00-0.204D+00 Coeff-Com: -0.250D+00 0.311D+00 0.985D+00 Coeff: -0.546D-04 0.143D-02-0.244D-02 0.284D-02-0.603D-02-0.127D-01 Coeff: 0.515D-01-0.648D-02-0.109D+00 0.774D-01 0.162D+00-0.204D+00 Coeff: -0.250D+00 0.311D+00 0.985D+00 RMSDP=9.91D-09 MaxDP=4.33D-07 DE=-7.50D-12 OVMax= 0.00D+00 SCF Done: E(UHF) = -227.074320685 A.U. after 63 cycles Convg = 0.9910D-08 -V/T = 0.9282 S**2 = 0.8946 KE=-3.164268682119D+03 PE=-3.622808435466D-07 EE= 1.512606012385D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.8946, after 0.7667 Leave Link 502 at Fri Sep 12 11:15:14 2008, MaxMem= 939524096 cpu: 28.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 80 NBE= 79 NFC= 0 NFV= 0 NROrb= 152 NOA= 80 NOB= 79 NVA= 72 NVB= 73 Leave Link 801 at Fri Sep 12 11:15:24 2008, MaxMem= 939524096 cpu: 0.1 (Enter /share/apps//g03/l914.exe) UHF ground state MDV= 939524096 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F Making orbital integer symmetry assigments: 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) 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) 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) 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) 400 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 800 roots to seek: 400 dimension of matrix: 11527 Iteration 1 Dimension 400 NMult 400 CISAX: IP= 4 NPass= 1 NMax= 400. CISAX will form 400 AO SS matrices at one time. NMat=400 NSing=400. Symmetry not used in FoFDir. MinBra=-1 MaxBra=-1 Meth= 5. IRaf= 0 NMat= 400 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. New state 1 was old state 266 New state 2 was old state 153 New state 3 was old state 1 New state 4 was old state 186 New state 5 was old state 246 New state 6 was old state 83 New state 7 was old state 2 New state 8 was old state 192 New state 9 was old state 41 New state 10 was old state 8 New state 11 was old state 191 New state 12 was old state 2 New state 13 was old state 104 New state 14 was old state 83 New state 15 was old state 72 New state 16 was old state 4 New state 17 was old state 88 New state 18 was old state 5 New state 19 was old state 13 New state 20 was old state 6 New state 21 was old state 7 New state 22 was old state 47 New state 23 was old state 18 New state 24 was old state 18 New state 25 was old state 11 New state 26 was old state 7 New state 27 was old state 3 New state 28 was old state 8 New state 29 was old state 10 New state 30 was old state 17 New state 31 was old state 23 New state 32 was old state 29 New state 33 was old state 19 New state 34 was old state 175 New state 35 was old state 34 New state 36 was old state 21 New state 37 was old state 30 New state 38 was old state 16 New state 39 was old state 20 New state 40 was old state 28 New state 41 was old state 12 New state 42 was old state 33 New state 43 was old state 9 New state 44 was old state 40 New state 45 was old state 41 New state 47 was old state 38 New state 48 was old state 27 New state 49 was old state 14 New state 50 was old state 26 New state 51 was old state 73 New state 52 was old state 82 New state 53 was old state 25 New state 54 was old state 51 New state 55 was old state 48 New state 56 was old state 37 New state 57 was old state 51 New state 58 was old state 30 New state 59 was old state 55 New state 60 was old state 36 New state 61 was old state 36 New state 62 was old state 53 New state 63 was old state 22 New state 64 was old state 57 New state 65 was old state 66 New state 66 was old state 44 New state 67 was old state 45 New state 68 was old state 60 New state 69 was old state 54 New state 71 was old state 52 New state 72 was old state 50 New state 73 was old state 35 New state 74 was old state 132 New state 75 was old state 125 New state 76 was old state 50 New state 77 was old state 31 New state 78 was old state 32 New state 79 was old state 93 New state 80 was old state 49 New state 81 was old state 35 New state 82 was old state 74 New state 83 was old state 100 New state 84 was old state 88 New state 85 was old state 62 New state 86 was old state 100 New state 87 was old state 100 New state 88 was old state 131 New state 89 was old state 94 New state 90 was old state 63 New state 91 was old state 198 New state 92 was old state 59 New state 93 was old state 240 New state 94 was old state 43 New state 95 was old state 72 New state 96 was old state 43 New state 97 was old state 286 New state 98 was old state 68 New state 99 was old state 74 New state 100 was old state 74 Excitation Energies [eV] at current iteration: Root 1 : 1.256013209485678 Root 2 : 1.642097083386167 Root 3 : 2.064198897260574 Root 4 : 2.076303749405051 Root 5 : 2.123693128945185 Root 6 : 2.176043362125493 Root 7 : 2.246683435483955 Root 8 : 2.352157027832144 Root 9 : 2.460267432493827 Root 10 : 2.474388259634842 Root 11 : 2.878524669291727 Root 12 : 2.938978526588899 Root 13 : 2.954371536212001 Root 14 : 3.019567260116933 Root 15 : 3.069223724129006 Root 16 : 3.163655929482312 Root 17 : 3.218030071820928 Root 18 : 3.373450191055478 Root 19 : 3.455269687819221 Root 20 : 3.583346819210423 Root 21 : 3.776344711308134 Root 22 : 3.832410225076427 Root 23 : 3.886522958912420 Root 24 : 4.020783055517236 Root 25 : 4.045284447179249 Root 26 : 4.052050140793156 Root 27 : 4.141749501459913 Root 28 : 4.197426610858688 Root 29 : 4.260443456349623 Root 30 : 4.424170199752491 Root 31 : 4.456442789088221 Root 32 : 4.549882168061754 Root 33 : 4.612844895180697 Root 34 : 4.687933280330540 Root 35 : 4.753957634707587 Root 36 : 4.775941236773900 Root 37 : 4.818997815977268 Root 38 : 4.834313482358230 Root 39 : 4.869604190456545 Root 40 : 4.879608975270576 Root 41 : 4.918849773144351 Root 42 : 4.965449269592690 Root 43 : 4.988526015803728 Root 44 : 5.089547264757098 Root 45 : 5.103843526236793 Root 46 : 5.166378701990850 Root 47 : 5.192310781402034 Root 48 : 5.208184357777172 Root 49 : 5.230626941706616 Root 50 : 5.281199651188938 Root 51 : 5.341502683248692 Root 52 : 5.368620579449766 Root 53 : 5.378401822973168 Root 54 : 5.436774524537195 Root 55 : 5.450913715174741 Root 56 : 5.492075948718776 Root 57 : 5.512083326007688 Root 58 : 5.542250303424371 Root 59 : 5.590843013286543 Root 60 : 5.611834867801784 Root 61 : 5.616246216874737 Root 62 : 5.659459104419680 Root 63 : 5.698231154426933 Root 64 : 5.747940700659408 Root 65 : 5.799178045433989 Root 66 : 5.854262878863803 Root 67 : 5.865032644224505 Root 68 : 5.879100617842645 Root 69 : 5.892063832533217 Root 70 : 5.904629722076607 Root 71 : 5.996306975035051 Root 72 : 6.013105366144956 Root 73 : 6.064105980655247 Root 74 : 6.070679010597253 Root 75 : 6.086367163492254 Root 76 : 6.119541645571517 Root 77 : 6.139121236398139 Root 78 : 6.162986193294744 Root 79 : 6.190054547881567 Root 80 : 6.196539769107879 Root 81 : 6.212567453512408 Root 82 : 6.234474388200857 Root 83 : 6.248741713387393 Root 84 : 6.272432659977055 Root 85 : 6.303316531637758 Root 86 : 6.304839064145071 Root 87 : 6.325955810299326 Root 88 : 6.350605841645830 Root 89 : 6.428025062851678 Root 90 : 6.448145061854722 Root 91 : 6.455348991950712 Root 92 : 6.473609481552868 Root 93 : 6.477498940201137 Root 94 : 6.493794483528945 Root 95 : 6.502410969316703 Root 96 : 6.518347597654869 Root 97 : 6.567278042723073 Root 98 : 6.570228654507026 Root 99 : 6.581944200146426 Root 100 : 6.599414900147190 Root 101 : 6.601462501296559 Root 102 : 6.618131134642045 Root 103 : 6.624135103161997 Root 104 : 6.656596861576628 Root 105 : 6.665432628942377 Root 106 : 6.672242011004541 Root 107 : 6.681730616042702 Root 108 : 6.701972997713828 Root 109 : 6.724576953420406 Root 110 : 6.805928850728614 Root 111 : 6.814500156550174 Root 112 : 6.848021811754630 Root 113 : 6.880626226262857 Root 114 : 6.894786589730910 Root 115 : 6.909273854279771 Root 116 : 6.933159812288076 Root 117 : 6.992021374878342 Root 118 : 7.011574485132621 Root 119 : 7.013664664919370 Root 120 : 7.015560436004411 Root 121 : 7.041198329400467 Root 122 : 7.045033619578486 Root 123 : 7.053962871398212 Root 124 : 7.066678738867310 Root 125 : 7.081141750343048 Root 126 : 7.090167565839502 Root 127 : 7.117302473159374 Root 128 : 7.145168274557349 Root 129 : 7.159221404862799 Root 130 : 7.168641599323663 Root 131 : 7.179155542889016 Root 132 : 7.189094357367835 Root 133 : 7.197856263184259 Root 134 : 7.231939429496203 Root 135 : 7.233922354591693 Root 136 : 7.253297194800588 Root 137 : 7.258903810284680 Root 138 : 7.269297519197194 Root 139 : 7.295622369302552 Root 140 : 7.302174334184063 Root 141 : 7.337403689685365 Root 142 : 7.342983538807631 Root 143 : 7.376176754422757 Root 144 : 7.383091328684255 Root 145 : 7.387403413377734 Root 146 : 7.403667570564865 Root 147 : 7.412679500499114 Root 148 : 7.424278536528689 Root 149 : 7.442336924059477 Root 150 : 7.461040760508650 Root 151 : 7.485641345772418 Root 152 : 7.516412449656628 Root 153 : 7.536202342239646 Root 154 : 7.552150521209063 Root 155 : 7.560843894508221 Root 156 : 7.561146973482622 Root 157 : 7.605901281390643 Root 158 : 7.617997674044847 Root 159 : 7.625496199727525 Root 160 : 7.636347267837657 Root 161 : 7.652753325563461 Root 162 : 7.682483192433614 Root 163 : 7.690759461783085 Root 164 : 7.703351226799907 Root 165 : 7.712067924565479 Root 166 : 7.716035018765989 Root 167 : 7.732341088383926 Root 168 : 7.751864471086263 Root 169 : 7.763388026204104 Root 170 : 7.769116164156136 Root 171 : 7.780964009759957 Root 172 : 7.789097209727905 Root 173 : 7.802346095126437 Root 174 : 7.814995873533161 Root 175 : 7.822264778256030 Root 176 : 7.831979247109971 Root 177 : 7.837353513130689 Root 178 : 7.846851390673376 Root 179 : 7.849719783556732 Root 180 : 7.858654719248531 Root 181 : 7.869957338131972 Root 182 : 7.878971892796671 Root 183 : 7.882059077414565 Root 184 : 7.893815353135187 Root 185 : 7.898896453562879 Root 186 : 7.903404217254166 Root 187 : 7.912223495295006 Root 188 : 7.945472083421237 Root 189 : 7.956457013657196 Root 190 : 7.972700677833021 Root 191 : 7.983637533045220 Root 192 : 8.014936286398164 Root 193 : 8.026283698742480 Root 194 : 8.048006448140589 Root 195 : 8.050156061904786 Root 196 : 8.055860640380841 Root 197 : 8.062056330946701 Root 198 : 8.074639260370938 Root 199 : 8.081382753383862 Root 200 : 8.087960163923933 Root 201 : 8.094098542350487 Root 202 : 8.095128768368285 Root 203 : 8.119380853439738 Root 204 : 8.125300483463514 Root 205 : 8.134896092927002 Root 206 : 8.141334244692963 Root 207 : 8.151766783689334 Root 208 : 8.156165870709678 Root 209 : 8.165888004730574 Root 210 : 8.171694696075901 Root 211 : 8.173539323002020 Root 212 : 8.177950390947778 Root 213 : 8.192547565425057 Root 214 : 8.204051667018680 Root 215 : 8.207935668957031 Root 216 : 8.210353941171077 Root 217 : 8.222160949121168 Root 218 : 8.228138191261525 Root 219 : 8.239850658093523 Root 220 : 8.257225702667453 Root 221 : 8.263110140278842 Root 222 : 8.270743623468137 Root 223 : 8.287651497690659 Root 224 : 8.290203290939434 Root 225 : 8.291382818547090 Root 226 : 8.295922551460006 Root 227 : 8.303836814270236 Root 228 : 8.320654175576932 Root 229 : 8.338981512270164 Root 230 : 8.341134927440555 Root 231 : 8.361948430897050 Root 232 : 8.367446014741017 Root 233 : 8.381603299758588 Root 234 : 8.396620800416505 Root 235 : 8.404027140328100 Root 236 : 8.414655613491677 Root 237 : 8.419220802785718 Root 238 : 8.426296386218882 Root 239 : 8.447446967496640 Root 240 : 8.466183358546019 Root 241 : 8.474048140094663 Root 242 : 8.475697902954559 Root 243 : 8.482840803714303 Root 244 : 8.497021706943288 Root 245 : 8.507530178312575 Root 246 : 8.531919296154648 Root 247 : 8.534095098123741 Root 248 : 8.537416845877848 Root 249 : 8.544207006485575 Root 250 : 8.551270093340678 Root 251 : 8.595564336840820 Root 252 : 8.602218490723459 Root 253 : 8.607784113917212 Root 254 : 8.610856449768757 Root 255 : 8.628343436420648 Root 256 : 8.638389992576403 Root 257 : 8.664666598193849 Root 258 : 8.667707931398997 Root 259 : 8.669169217767868 Root 260 : 8.671974750294829 Root 261 : 8.678525681202078 Root 262 : 8.692054705336174 Root 263 : 8.695764595421386 Root 264 : 8.711460178500772 Root 265 : 8.734337179513501 Root 266 : 8.738890394883112 Root 267 : 8.744404379258693 Root 268 : 8.749149144246360 Root 269 : 8.756686984871363 Root 270 : 8.776876945632754 Root 271 : 8.779701987772109 Root 272 : 8.796019236184231 Root 273 : 8.809627806405407 Root 274 : 8.817184748062923 Root 275 : 8.824675441757275 Root 276 : 8.833630015251098 Root 277 : 8.847974040538375 Root 278 : 8.852050938421252 Root 279 : 8.855768342234976 Root 280 : 8.858924823785992 Root 281 : 8.866407019883574 Root 282 : 8.871232528759052 Root 283 : 8.881150196109591 Root 284 : 8.890251575703960 Root 285 : 8.896674024217875 Root 286 : 8.898550128039899 Root 287 : 8.909764202548317 Root 288 : 8.916338503000132 Root 289 : 8.922238463221158 Root 290 : 8.937644839578338 Root 291 : 8.941331499437602 Root 292 : 8.954232166872270 Root 293 : 8.962192463207286 Root 294 : 8.971265867784462 Root 295 : 8.979037056479962 Root 296 : 8.979935510735396 Root 297 : 8.999639834290130 Root 298 : 9.017693928620488 Root 299 : 9.026503032393343 Root 300 : 9.042050257972019 Root 301 : 9.057367952592790 Root 302 : 9.057953446219518 Root 303 : 9.067570901892401 Root 304 : 9.079692621627611 Root 305 : 9.090478625944549 Root 306 : 9.094040868254647 Root 307 : 9.103410122278770 Root 308 : 9.105702926093066 Root 309 : 9.109835038693481 Root 310 : 9.129423208996789 Root 311 : 9.138697144625626 Root 312 : 9.146891999874237 Root 313 : 9.151671629993006 Root 314 : 9.165856846997393 Root 315 : 9.167514879038691 Root 316 : 9.167627403316551 Root 317 : 9.176695406948507 Root 318 : 9.191555971001312 Root 319 : 9.209425564100643 Root 320 : 9.212106167797133 Root 321 : 9.220649836523068 Root 322 : 9.232782049374448 Root 323 : 9.245943921659611 Root 324 : 9.250407663388392 Root 325 : 9.270394996415270 Root 326 : 9.280405152162480 Root 327 : 9.282544547951076 Root 328 : 9.300504749121663 Root 329 : 9.321725401991021 Root 330 : 9.341493835707078 Root 331 : 9.348959393161012 Root 332 : 9.354139713920246 Root 333 : 9.356524172087431 Root 334 : 9.365253992531510 Root 335 : 9.369651708694345 Root 336 : 9.399027780043861 Root 337 : 9.427894993949252 Root 338 : 9.430379985304837 Root 339 : 9.458394808303224 Root 340 : 9.460559636573628 Root 341 : 9.473364843428973 Root 342 : 9.475586316570292 Root 343 : 9.504488982403975 Root 344 : 9.515894781352008 Root 345 : 9.519259529355395 Root 346 : 9.532446013340348 Root 347 : 9.543965560277673 Root 348 : 9.550062938205425 Root 349 : 9.559167064433630 Root 350 : 9.559661395629684 Root 351 : 9.566500556768192 Root 352 : 9.567080203167032 Root 353 : 9.580529753406168 Root 354 : 9.587271459370719 Root 355 : 9.594749492722729 Root 356 : 9.600105698568402 Root 357 : 9.607829892775152 Root 358 : 9.623631614512904 Root 359 : 9.630999926915246 Root 360 : 9.656828939845575 Root 361 : 9.675805281532844 Root 362 : 9.677901709922597 Root 363 : 9.681081029261591 Root 364 : 9.686730888432729 Root 365 : 9.696216843199725 Root 366 : 9.710409309472448 Root 367 : 9.716856200201079 Root 368 : 9.723954966386241 Root 369 : 9.726252171427470 Root 370 : 9.740767593048254 Root 371 : 9.768646586498713 Root 372 : 9.774620853969054 Root 373 : 9.811515167211590 Root 374 : 9.820228762718404 Root 375 : 9.824275411427102 Root 376 : 9.830860988507162 Root 377 : 9.847959075990241 Root 378 : 9.860267475034254 Root 379 : 9.885547769035117 Root 380 : 9.907172157406203 Root 381 : 9.927478253694563 Root 382 : 9.936108194761950 Root 383 : 9.981168035923492 Root 384 : 9.989681980249911 Root 385 : 9.992758717762136 Root 386 : 9.997818861843635 Root 387 : 10.006645131147900 Root 388 : 10.017721080279800 Root 389 : 10.040696677527510 Root 390 : 10.063396499973880 Root 391 : 10.083117330427300 Root 392 : 10.109414171941980 Root 393 : 10.124048363774930 Root 394 : 10.166390209630350 Root 395 : 10.176556587844970 Root 396 : 10.199995030805360 Root 397 : 10.209052345083610 Root 398 : 10.214018126898030 Root 399 : 10.246272791134780 Root 400 : 10.300717531300900 Iteration 2 Dimension 800 NMult 800 CISAX: IP= 4 NPass= 1 NMax= 400. CISAX will form 400 AO SS matrices at one time. NMat=400 NSing=400. Root 1 not converged, maximum delta is 0.152624626691033 Root 2 not converged, maximum delta is 0.177241975561238 New state 3 was old state 8 Root 3 not converged, maximum delta is 0.277937071009882 Root 4 not converged, maximum delta is 0.205345309044165 New state 5 was old state 6 Root 5 not converged, maximum delta is 0.142019333824623 New state 6 was old state 5 Root 6 not converged, maximum delta is 0.169908376743780 New state 7 was old state 3 Root 7 not converged, maximum delta is 0.117618414325420 New state 8 was old state 7 Root 8 not converged, maximum delta is 0.214377243110462 New state 9 was old state 11 Root 9 not converged, maximum delta is 0.246619780511651 New state 10 was old state 9 Root 10 not converged, maximum delta is 0.098260159850067 New state 11 was old state 13 Root 11 not converged, maximum delta is 0.190439299260104 New state 12 was old state 10 Root 12 not converged, maximum delta is 0.166280964698951 New state 13 was old state 12 Root 13 not converged, maximum delta is 0.424895125530832 Root 14 not converged, maximum delta is 0.210458647662629 Root 15 not converged, maximum delta is 0.300619185306680 New state 16 was old state 17 Root 16 not converged, maximum delta is 0.118565983537708 New state 17 was old state 16 Root 17 not converged, maximum delta is 0.172416095200749 New state 18 was old state 19 Root 18 not converged, maximum delta is 0.332489000143942 New state 19 was old state 18 Root 19 not converged, maximum delta is 0.244828444445757 Root 20 not converged, maximum delta is 0.351217242157759 Root 21 not converged, maximum delta is 0.173383739299032 Root 22 not converged, maximum delta is 0.212329490823079 Root 23 not converged, maximum delta is 0.187264898342920 New state 24 was old state 26 Root 24 not converged, maximum delta is 0.143539882620048 New state 25 was old state 24 Root 25 not converged, maximum delta is 0.362065903977548 New state 26 was old state 24 Root 26 not converged, maximum delta is 0.445790439883351 Root 27 not converged, maximum delta is 0.145889377840636 Root 28 not converged, maximum delta is 0.231376685898194 Root 29 not converged, maximum delta is 0.106234848406703 New state 30 was old state 31 Root 30 not converged, maximum delta is 0.184500610459152 New state 31 was old state 30 Root 31 not converged, maximum delta is 0.296046651983245 Root 32 not converged, maximum delta is 0.207494862606190 New state 33 was old state 36 Root 33 not converged, maximum delta is 0.208730121393747 Root 34 not converged, maximum delta is 0.143026803544557 New state 35 was old state 37 Root 35 not converged, maximum delta is 0.393609113862546 New state 36 was old state 33 Root 36 not converged, maximum delta is 0.347735413301728 New state 37 was old state 35 Root 37 not converged, maximum delta is 0.284203050258136 New state 38 was old state 40 Root 38 not converged, maximum delta is 0.294812848420829 New state 39 was old state 45 Root 39 not converged, maximum delta is 0.177025576673015 New state 40 was old state 39 Root 40 not converged, maximum delta is 0.331130899015609 New state 41 was old state 38 Root 41 not converged, maximum delta is 0.248940816761634 New state 42 was old state 41 Root 42 not converged, maximum delta is 0.416833218564046 New state 43 was old state 41 Root 43 not converged, maximum delta is 0.251883566770206 New state 44 was old state 51 Root 44 not converged, maximum delta is 0.227203628111308 New state 45 was old state 44 Root 45 not converged, maximum delta is 0.261532840457421 New state 46 was old state 52 Root 46 not converged, maximum delta is 0.202483134783010 New state 47 was old state 43 Root 47 not converged, maximum delta is 0.225999357799251 New state 48 was old state 54 Root 48 not converged, maximum delta is 0.376835922276325 New state 49 was old state 48 Root 49 not converged, maximum delta is 0.163410492136652 New state 50 was old state 46 Root 50 not converged, maximum delta is 0.271883818658709 New state 51 was old state 47 Root 51 not converged, maximum delta is 0.264073642506141 New state 52 was old state 49 Root 52 not converged, maximum delta is 0.185108153466839 New state 53 was old state 50 Root 53 not converged, maximum delta is 0.067017633267214 New state 54 was old state 57 Root 54 not converged, maximum delta is 0.392251940412757 New state 55 was old state 59 Root 55 not converged, maximum delta is 0.345418560271290 New state 56 was old state 55 Root 56 not converged, maximum delta is 0.164036110363746 New state 57 was old state 60 Root 57 not converged, maximum delta is 0.489417253391690 New state 58 was old state 56 Root 58 not converged, maximum delta is 0.522862363311436 New state 59 was old state 53 Root 59 not converged, maximum delta is 0.199585342788580 New state 60 was old state 56 Root 60 not converged, maximum delta is 0.432682233899038 New state 61 was old state 62 Root 61 not converged, maximum delta is 0.152034787369493 New state 62 was old state 64 Root 62 not converged, maximum delta is 0.252129447949134 New state 63 was old state 61 Root 63 not converged, maximum delta is 0.396627868952639 New state 64 was old state 68 Root 64 not converged, maximum delta is 0.243902139742200 Root 65 not converged, maximum delta is 0.169199082980942 New state 66 was old state 63 Root 66 not converged, maximum delta is 0.237850152550846 New state 67 was old state 84 Root 67 not converged, maximum delta is 0.374472964897037 New state 68 was old state 66 Root 68 not converged, maximum delta is 0.270364354486709 New state 69 was old state 72 Root 69 not converged, maximum delta is 0.290142505978385 New state 70 was old state 71 Root 70 not converged, maximum delta is 0.164766804281435 New state 71 was old state 67 Root 71 not converged, maximum delta is 0.447752975177441 New state 72 was old state 67 Root 72 not converged, maximum delta is 0.199430668295647 New state 73 was old state 74 Root 73 not converged, maximum delta is 0.447328838884068 New state 74 was old state 69 Root 74 not converged, maximum delta is 0.061893952295875 Root 75 not converged, maximum delta is 0.113403117513667 Root 76 not converged, maximum delta is 0.315392052684453 New state 77 was old state 86 Root 77 not converged, maximum delta is 0.357789135356207 New state 78 was old state 85 Root 78 not converged, maximum delta is 0.186203558396928 New state 79 was old state 82 Root 79 not converged, maximum delta is 0.243907704771055 Root 80 not converged, maximum delta is 0.279687677254867 New state 81 was old state 73 Root 81 not converged, maximum delta is 0.276480073005006 New state 82 was old state 79 Root 82 not converged, maximum delta is 0.363483779228805 Root 83 not converged, maximum delta is 0.424117796133332 New state 84 was old state 77 Root 84 not converged, maximum delta is 0.471217414555968 New state 85 was old state 88 Root 85 not converged, maximum delta is 0.348939329206284 New state 86 was old state 88 Root 86 not converged, maximum delta is 0.487150194349240 New state 87 was old state 89 Root 87 not converged, maximum delta is 0.364056698052865 New state 88 was old state 78 Root 88 not converged, maximum delta is 0.119601261301537 New state 89 was old state 81 Root 89 not converged, maximum delta is 0.189170405695331 New state 90 was old state 83 Root 90 not converged, maximum delta is 0.302585334307784 New state 91 was old state 90 Root 91 not converged, maximum delta is 0.398798474338836 New state 92 was old state 97 Root 92 not converged, maximum delta is 0.312413403215125 New state 93 was old state 97 Root 93 not converged, maximum delta is 0.199803590159989 New state 94 was old state 95 Root 94 not converged, maximum delta is 0.192470403156722 New state 95 was old state 91 Root 95 not converged, maximum delta is 0.372292297684645 New state 96 was old state 100 Root 96 not converged, maximum delta is 0.371997054948532 New state 97 was old state 94 Root 97 not converged, maximum delta is 0.446441790233981 New state 98 was old state 99 Root 98 not converged, maximum delta is 0.316050575380476 New state 99 was old state 100 Root 99 not converged, maximum delta is 0.560917637024361 New state 100 was old state 93 Root 100 not converged, maximum delta is 0.055090721444077 Excitation Energies [eV] at current iteration: Root 1 : 0.612425709490032 Change is -0.643587499995646 Root 2 : 0.664792698313037 Change is -0.977304385073130 Root 3 : 1.345791129292684 Change is -1.006365898539461 Root 4 : 1.434413426654035 Change is -0.641890322751017 Root 5 : 1.464071393430462 Change is -0.711971968695031 Root 6 : 1.684012635436324 Change is -0.439680493508861 Root 7 : 1.845676833061243 Change is -0.218522064199331 Root 8 : 1.938816348137855 Change is -0.307867087346099 Root 9 : 2.063510830705263 Change is -0.815013838586464 Root 10 : 2.194962493270882 Change is -0.265304939222945 Root 11 : 2.199977874727267 Change is -0.754393661484734 Root 12 : 2.363528397570879 Change is -0.110859862063963 Root 13 : 2.493326537229188 Change is -0.445651989359712 Root 14 : 2.528194014594463 Change is -0.491373245522470 Root 15 : 2.789330666714452 Change is -0.279893057414554 Root 16 : 2.958914260544807 Change is -0.259115811276122 Root 17 : 2.976589657894781 Change is -0.187066271587531 Root 18 : 3.232160545650659 Change is -0.223109142168561 Root 19 : 3.241771146003326 Change is -0.131679045052151 Root 20 : 3.433877348145117 Change is -0.149469471065306 Root 21 : 3.568817056951471 Change is -0.207527654356663 Root 22 : 3.688369471141793 Change is -0.144040753934634 Root 23 : 3.763488819916187 Change is -0.123034138996234 Root 24 : 3.825428596533969 Change is -0.226621544259187 Root 25 : 3.922247861250806 Change is -0.098535194266430 Root 26 : 3.963631544132959 Change is -0.057151511384278 Root 27 : 3.995150714457739 Change is -0.146598787002175 Root 28 : 4.045471351175412 Change is -0.151955259683276 Root 29 : 4.167552934300224 Change is -0.092890522049399 Root 30 : 4.285219745478136 Change is -0.171223043610085 Root 31 : 4.350323218875329 Change is -0.073846980877162 Root 32 : 4.415023951837916 Change is -0.134858216223839 Root 33 : 4.462593322581053 Change is -0.313347914192848 Root 34 : 4.531194506418767 Change is -0.156738773911774 Root 35 : 4.536240716562101 Change is -0.282757099415166 Root 36 : 4.537415511380244 Change is -0.075429383800453 Root 37 : 4.659154956076260 Change is -0.094802678631327 Root 38 : 4.708154796372605 Change is -0.171454178897971 Root 39 : 4.749722704761537 Change is -0.354120821475256 Root 40 : 4.793222449624272 Change is -0.076381740832273 Root 41 : 4.816634667126974 Change is -0.017678815231256 Root 42 : 4.886312761378217 Change is -0.032537011766135 Root 43 : 4.905722941281454 Change is -0.013126831862897 Root 44 : 4.925500641411698 Change is -0.416002041836995 Root 45 : 4.946551604291683 Change is -0.142995660465415 Root 46 : 4.966143466069288 Change is -0.402477113380479 Root 47 : 4.991374239012603 Change is 0.002848223208875 Root 48 : 5.068043698897243 Change is -0.368730825639951 Root 49 : 5.091606421749965 Change is -0.116577936027207 Root 50 : 5.105721375716731 Change is -0.060657326274120 Root 51 : 5.123206747718755 Change is -0.069104033683279 Root 52 : 5.217960697680916 Change is -0.012666244025700 Root 53 : 5.243830117264872 Change is -0.037369533924066 Root 54 : 5.284625973537153 Change is -0.227457352470534 Root 55 : 5.310847971321793 Change is -0.279995041964750 Root 56 : 5.339862481573192 Change is -0.111051233601548 Root 57 : 5.346481851285057 Change is -0.265353016516727 Root 58 : 5.359073337436059 Change is -0.133002611282717 Root 59 : 5.377039794283965 Change is -0.001362028689203 Root 60 : 5.417840535782585 Change is -0.074235412936191 Root 61 : 5.465694681264575 Change is -0.193764423155106 Root 62 : 5.543209796677704 Change is -0.204730903981704 Root 63 : 5.576415304341035 Change is -0.039830912533702 Root 64 : 5.626015273613478 Change is -0.253085344229167 Root 65 : 5.635967863185875 Change is -0.163210182248115 Root 66 : 5.676801297533352 Change is -0.021429856893582 Root 67 : 5.692914895006746 Change is -0.579517764970310 Root 68 : 5.719207240950940 Change is -0.135055637912863 Root 69 : 5.801374699209131 Change is -0.211730666935825 Root 70 : 5.827334944554028 Change is -0.168972030481022 Root 71 : 5.841870874153721 Change is -0.023161770070784 Root 72 : 5.851840215443160 Change is -0.013192428781344 Root 73 : 5.871166130271662 Change is -0.199512880325591 Root 74 : 5.874117480655788 Change is -0.017946351877429 Root 75 : 5.878613137308831 Change is -0.207754026183424 Root 76 : 5.916611710809030 Change is -0.202929934762487 Root 77 : 5.956496443489390 Change is -0.348342620655681 Root 78 : 5.988579429744654 Change is -0.314737101893104 Root 79 : 6.005704895729018 Change is -0.228769492471839 Root 80 : 6.017080754265329 Change is -0.179459014842550 Root 81 : 6.043381296555285 Change is -0.020724684099962 Root 82 : 6.054268246986370 Change is -0.135786300895197 Root 83 : 6.084942805578329 Change is -0.163798907809063 Root 84 : 6.106020170391337 Change is -0.033101066006802 Root 85 : 6.117723298084947 Change is -0.232882543560883 Root 86 : 6.140656500990370 Change is -0.209949340655460 Root 87 : 6.149878980998754 Change is -0.278146081852925 Root 88 : 6.156763285743274 Change is -0.006222907551470 Root 89 : 6.182994071177188 Change is -0.029573382335219 Root 90 : 6.219210525613175 Change is -0.029531187774218 Root 91 : 6.221544818516360 Change is -0.226600243338362 Root 92 : 6.257664152067087 Change is -0.309613890655985 Root 93 : 6.267881915665067 Change is -0.299396127058005 Root 94 : 6.278159733351954 Change is -0.224251235964749 Root 95 : 6.296740573717398 Change is -0.158608418233314 Root 96 : 6.324766566883484 Change is -0.274648333263706 Root 97 : 6.337766298226768 Change is -0.156028185302177 Root 98 : 6.363594096844996 Change is -0.218350103301430 Root 99 : 6.388495301616898 Change is -0.210919598530292 Root 100 : 6.391716542673855 Change is -0.085782397527282 Davidson failed to converge within maximum sub-space dimensions. Restart with updated initial guess: Iteration 1 Dimension 200 NMult 1000 CISAX: IP= 4 NPass= 1 NMax= 200. CISAX will form 200 AO SS matrices at one time. NMat=200 NSing=200. New state 10 was old state 11 New state 11 was old state 10 New state 56 was old state 57 New state 57 was old state 56 New state 74 was old state 75 New state 75 was old state 74 New state 82 was old state 81 New state 83 was old state 82 New state 84 was old state 83 New state 90 was old state 99 New state 91 was old state 90 New state 92 was old state 91 New state 93 was old state 92 New state 94 was old state 93 New state 95 was old state 94 New state 96 was old state 95 New state 97 was old state 96 New state 98 was old state 97 New state 99 was old state 98 Excitation Energies [eV] at current iteration: Root 1 : 0.607251462312147 Root 2 : 0.653673745558751 Root 3 : 1.341663426472752 Root 4 : 1.431139528636047 Root 5 : 1.460068757863450 Root 6 : 1.670241284799711 Root 7 : 1.844018459049284 Root 8 : 1.936867366365063 Root 9 : 2.060398241932764 Root 10 : 2.194083105322996 Root 11 : 2.194273133179357 Root 12 : 2.362325385805240 Root 13 : 2.490629356024351 Root 14 : 2.525393299976527 Root 15 : 2.787847520353112 Root 16 : 2.957797838976248 Root 17 : 2.974525693538477 Root 18 : 3.229941274036066 Root 19 : 3.239848907646178 Root 20 : 3.432593464458924 Root 21 : 3.567056744006995 Root 22 : 3.685851076585315 Root 23 : 3.762315901496363 Root 24 : 3.822860593090472 Root 25 : 3.919910888872874 Root 26 : 3.962666036744705 Root 27 : 3.992774485478907 Root 28 : 4.044078468428816 Root 29 : 4.165830030393387 Root 30 : 4.282663675268581 Root 31 : 4.348618675875873 Root 32 : 4.411877164024752 Root 33 : 4.450093944840894 Root 34 : 4.530103657776372 Root 35 : 4.533378102356778 Root 36 : 4.535712483516264 Root 37 : 4.656929747733726 Root 38 : 4.705873039160164 Root 39 : 4.743720920279091 Root 40 : 4.791411954795071 Root 41 : 4.816139436475437 Root 42 : 4.884871545777688 Root 43 : 4.903645989678756 Root 44 : 4.916681860979464 Root 45 : 4.943161318077181 Root 46 : 4.957738124657677 Root 47 : 4.990521096670086 Root 48 : 5.058867693218758 Root 49 : 5.088390410135816 Root 50 : 5.104578520350012 Root 51 : 5.121544172985146 Root 52 : 5.217560059936293 Root 53 : 5.243006871141019 Root 54 : 5.280222688960827 Root 55 : 5.305891588302068 Root 56 : 5.333913927758448 Root 57 : 5.338480771816622 Root 58 : 5.356737887470311 Root 59 : 5.376627616544036 Root 60 : 5.414990627080319 Root 61 : 5.460981774072297 Root 62 : 5.538298242848327 Root 63 : 5.574490487215491 Root 64 : 5.620380972960404 Root 65 : 5.633176374063818 Root 66 : 5.672907649729853 Root 67 : 5.685783750749342 Root 68 : 5.715652244051815 Root 69 : 5.796270689769496 Root 70 : 5.821985794546224 Root 71 : 5.837571935256196 Root 72 : 5.848417444737029 Root 73 : 5.867358360937887 Root 74 : 5.872837187145236 Root 75 : 5.873445931251355 Root 76 : 5.910223444046693 Root 77 : 5.946733479084145 Root 78 : 5.976621573928584 Root 79 : 6.000571151354268 Root 80 : 6.005817681825991 Root 81 : 6.037513307111099 Root 82 : 6.041353579856387 Root 83 : 6.049337039398480 Root 84 : 6.088637495914631 Root 85 : 6.112117381225005 Root 86 : 6.136263225388879 Root 87 : 6.141403897793116 Root 88 : 6.156091167516546 Root 89 : 6.179876936443679 Root 90 : 6.182465470392188 Root 91 : 6.216494131949539 Root 92 : 6.218950295912923 Root 93 : 6.251513518555463 Root 94 : 6.261060225324586 Root 95 : 6.273219949588617 Root 96 : 6.293121497394280 Root 97 : 6.318684135131549 Root 98 : 6.336868323304867 Root 99 : 6.354907272087321 Root 100 : 6.387266784646046 Iteration 2 Dimension 300 NMult 1100 CISAX: IP= 4 NPass= 1 NMax= 100. CISAX will form 100 AO SS matrices at one time. NMat=100 NSing=100. Root 1 not converged, maximum delta is 0.001384527150570 Root 2 not converged, maximum delta is 0.001559915609405 Root 3 has converged. Root 4 not converged, maximum delta is 0.001020107388721 Root 5 not converged, maximum delta is 0.001081875347323 Root 6 not converged, maximum delta is 0.008877102518955 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 not converged, maximum delta is 0.023396509063681 Root 11 not converged, maximum delta is 0.020924787729657 Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 not converged, maximum delta is 0.001344832296454 Root 23 has converged. Root 24 not converged, maximum delta is 0.001022869554028 Root 25 has converged. Root 26 has converged. Root 27 not converged, maximum delta is 0.001056126747000 Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 not converged, maximum delta is 0.002977123029736 Root 33 not converged, maximum delta is 0.006699406780239 Root 34 not converged, maximum delta is 0.004128831485032 Root 35 not converged, maximum delta is 0.005386440843947 Root 36 not converged, maximum delta is 0.002978284471181 Root 37 not converged, maximum delta is 0.001381220428946 Root 38 not converged, maximum delta is 0.001055853768207 Root 39 not converged, maximum delta is 0.001439084062021 Root 40 has converged. Root 41 not converged, maximum delta is 0.001207465985826 Root 42 not converged, maximum delta is 0.001040143941352 Root 43 not converged, maximum delta is 0.008367370780550 Root 44 not converged, maximum delta is 0.011629394866249 Root 45 not converged, maximum delta is 0.004977475514732 Root 46 not converged, maximum delta is 0.004930057690993 Root 47 not converged, maximum delta is 0.001051452328634 Root 48 not converged, maximum delta is 0.002866181814535 Root 49 not converged, maximum delta is 0.002155199963370 Root 50 has converged. Root 51 not converged, maximum delta is 0.001444864769998 Root 52 not converged, maximum delta is 0.001065116550883 Root 53 has converged. Root 54 not converged, maximum delta is 0.001285854509003 Root 55 not converged, maximum delta is 0.001593003554795 Root 56 not converged, maximum delta is 0.041053330739704 Root 57 not converged, maximum delta is 0.036508624624383 Root 58 not converged, maximum delta is 0.002063574232440 Root 59 has converged. Root 60 not converged, maximum delta is 0.001562446509983 Root 61 not converged, maximum delta is 0.001626461284096 Root 62 not converged, maximum delta is 0.001193562406875 Root 63 not converged, maximum delta is 0.002148912502580 Root 64 not converged, maximum delta is 0.001509344887154 Root 65 not converged, maximum delta is 0.001035111861413 Root 66 not converged, maximum delta is 0.009488999004792 Root 67 not converged, maximum delta is 0.009294731674968 Root 68 not converged, maximum delta is 0.001972908325963 Root 69 not converged, maximum delta is 0.002010090216666 Root 70 not converged, maximum delta is 0.002220902184720 Root 71 not converged, maximum delta is 0.001818370455026 Root 72 not converged, maximum delta is 0.004303731994883 Root 73 not converged, maximum delta is 0.002280902955781 Root 74 not converged, maximum delta is 0.101438348938709 Root 75 not converged, maximum delta is 0.047980193715652 Root 76 not converged, maximum delta is 0.004203354050666 Root 77 not converged, maximum delta is 0.007738262927760 Root 78 not converged, maximum delta is 0.018026934204136 Root 79 not converged, maximum delta is 0.033748771887422 Root 80 not converged, maximum delta is 0.017619157991643 Root 81 not converged, maximum delta is 0.199361425402428 Root 82 not converged, maximum delta is 0.199272344240383 Root 83 not converged, maximum delta is 0.042054005535891 Root 84 not converged, maximum delta is 0.012955335688893 Root 85 not converged, maximum delta is 0.027277684365244 Root 86 not converged, maximum delta is 0.173341211648435 Root 87 not converged, maximum delta is 0.223346147717303 Root 88 not converged, maximum delta is 0.091693619851474 New state 89 was old state 90 Root 89 not converged, maximum delta is 0.341710188457542 New state 90 was old state 89 Root 90 not converged, maximum delta is 0.308891559522752 Root 91 not converged, maximum delta is 0.001852324173162 Root 92 not converged, maximum delta is 0.007720348954954 Root 93 not converged, maximum delta is 0.012157142896176 Root 94 not converged, maximum delta is 0.019040923498287 Root 95 not converged, maximum delta is 0.008854382210169 Root 96 not converged, maximum delta is 0.002040355816615 Root 97 not converged, maximum delta is 0.004601628801176 Root 98 not converged, maximum delta is 0.007461460231275 Root 99 not converged, maximum delta is 0.002401925469614 Root 100 not converged, maximum delta is 0.009095533648228 Excitation Energies [eV] at current iteration: Root 1 : 0.607145487372081 Change is -0.000105974940066 Root 2 : 0.653435764488574 Change is -0.000237981070177 Root 3 : 1.341596187875254 Change is -0.000067238597499 Root 4 : 1.431073049022740 Change is -0.000066479613307 Root 5 : 1.459977000167495 Change is -0.000091757695955 Root 6 : 1.669359615612416 Change is -0.000881669187294 Root 7 : 1.843980768140676 Change is -0.000037690908608 Root 8 : 1.936810105659744 Change is -0.000057260705319 Root 9 : 2.060334751538266 Change is -0.000063490394498 Root 10 : 2.193911053278538 Change is -0.000172052044457 Root 11 : 2.194261101011731 Change is -0.000012032167625 Root 12 : 2.362288018660357 Change is -0.000037367144883 Root 13 : 2.490573674578963 Change is -0.000055681445388 Root 14 : 2.525338358422772 Change is -0.000054941553755 Root 15 : 2.787806256453504 Change is -0.000041263899608 Root 16 : 2.957781861228806 Change is -0.000015977747442 Root 17 : 2.974459506563212 Change is -0.000066186975265 Root 18 : 3.229869099229530 Change is -0.000072174806536 Root 19 : 3.239785816864895 Change is -0.000063090781283 Root 20 : 3.432553498423426 Change is -0.000039966035497 Root 21 : 3.566994310909575 Change is -0.000062433097420 Root 22 : 3.685746683309836 Change is -0.000104393275479 Root 23 : 3.762272223052285 Change is -0.000043678444078 Root 24 : 3.822759266786457 Change is -0.000101326304016 Root 25 : 3.919818046156854 Change is -0.000092842716020 Root 26 : 3.962638408539090 Change is -0.000027628205614 Root 27 : 3.992664729116098 Change is -0.000109756362810 Root 28 : 4.044017577060028 Change is -0.000060891368788 Root 29 : 4.165745031215127 Change is -0.000084999178260 Root 30 : 4.282554370359734 Change is -0.000109304908847 Root 31 : 4.348547549796086 Change is -0.000071126079787 Root 32 : 4.411642324460795 Change is -0.000234839563957 Root 33 : 4.449479387773533 Change is -0.000614557067360 Root 34 : 4.530049942396352 Change is -0.000053715380020 Root 35 : 4.533275227844377 Change is -0.000102874512401 Root 36 : 4.535589868315379 Change is -0.000122615200884 Root 37 : 4.656768391531621 Change is -0.000161356202105 Root 38 : 4.705739755187146 Change is -0.000133283973019 Root 39 : 4.743413170374450 Change is -0.000307749904641 Root 40 : 4.791326615331410 Change is -0.000085339463661 Root 41 : 4.816106261473649 Change is -0.000033175001789 Root 42 : 4.884768170311662 Change is -0.000103375466026 Root 43 : 4.903435438027103 Change is -0.000210551651653 Root 44 : 4.916128203090714 Change is -0.000553657888750 Root 45 : 4.942884971114190 Change is -0.000276346962991 Root 46 : 4.957259405310360 Change is -0.000478719347317 Root 47 : 4.990453754726637 Change is -0.000067341943449 Root 48 : 5.058296799550533 Change is -0.000570893668225 Root 49 : 5.088192589544837 Change is -0.000197820590980 Root 50 : 5.104514415545794 Change is -0.000064104804218 Root 51 : 5.121439832106654 Change is -0.000104340878492 Root 52 : 5.217522234986973 Change is -0.000037824949320 Root 53 : 5.242931631786593 Change is -0.000075239354426 Root 54 : 5.279951303929924 Change is -0.000271385030903 Root 55 : 5.305576816586813 Change is -0.000314771715256 Root 56 : 5.332707759132083 Change is -0.001206168626364 Root 57 : 5.338204372434605 Change is -0.000276399382016 Root 58 : 5.356599662392227 Change is -0.000138225078085 Root 59 : 5.376587439484141 Change is -0.000040177059895 Root 60 : 5.414792943423171 Change is -0.000197683657148 Root 61 : 5.460668003783050 Change is -0.000313770289248 Root 62 : 5.537920094314894 Change is -0.000378148533433 Root 63 : 5.574341978818036 Change is -0.000148508397455 Root 64 : 5.620059149401553 Change is -0.000321823558852 Root 65 : 5.632987348788506 Change is -0.000189025275312 Root 66 : 5.672633476409736 Change is -0.000274173320116 Root 67 : 5.685472785059252 Change is -0.000310965690089 Root 68 : 5.715375527991327 Change is -0.000276716060488 Root 69 : 5.795895377858900 Change is -0.000375311910596 Root 70 : 5.821625855371977 Change is -0.000359939174247 Root 71 : 5.837168186260294 Change is -0.000403748995902 Root 72 : 5.848026067350776 Change is -0.000391377386253 Root 73 : 5.867056002196370 Change is -0.000302358741517 Root 74 : 5.872416341160108 Change is -0.000420845985128 Root 75 : 5.873338538179959 Change is -0.000107393071396 Root 76 : 5.909734888770966 Change is -0.000488555275726 Root 77 : 5.945959529072912 Change is -0.000773950011233 Root 78 : 5.974967586393589 Change is -0.001653987534995 Root 79 : 5.999801690611585 Change is -0.000769460742684 Root 80 : 6.003791606981626 Change is -0.002026074844365 Root 81 : 6.033958445370934 Change is -0.003554861740164 Root 82 : 6.039379900743332 Change is -0.001973679113055 Root 83 : 6.048425828904617 Change is -0.000911210493863 Root 84 : 6.088105054875976 Change is -0.000532441038655 Root 85 : 6.111512243195345 Change is -0.000605138029660 Root 86 : 6.134260608470956 Change is -0.002002616917923 Root 87 : 6.138463116576649 Change is -0.002940781216467 Root 88 : 6.155939320870583 Change is -0.000151846645963 Root 89 : 6.158746169460191 Change is -0.023719300931997 Root 90 : 6.180624959142589 Change is 0.000748022698910 Root 91 : 6.216208970956066 Change is -0.000285160993474 Root 92 : 6.218671876987257 Change is -0.000278418925667 Root 93 : 6.250281875121242 Change is -0.001231643434220 Root 94 : 6.259019086111042 Change is -0.002041139213544 Root 95 : 6.272601481037146 Change is -0.000618468551471 Root 96 : 6.292706364252493 Change is -0.000415133141786 Root 97 : 6.317844975645767 Change is -0.000839159485782 Root 98 : 6.335841766009763 Change is -0.001026557295105 Root 99 : 6.354105363515403 Change is -0.000801908571918 Root 100 : 6.386249521511374 Change is -0.001017263134672 Iteration 3 Dimension 375 NMult 1175 CISAX: IP= 4 NPass= 1 NMax= 75. CISAX will form 75 AO SS matrices at one time. NMat= 75 NSing= 75. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 not converged, maximum delta is 0.001179800804231 Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 not converged, maximum delta is 0.001073616308496 Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 not converged, maximum delta is 0.001670483696215 Root 57 not converged, maximum delta is 0.001511393213007 Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 not converged, maximum delta is 0.001145548399625 Root 70 has converged. Root 71 not converged, maximum delta is 0.001555221770447 Root 72 not converged, maximum delta is 0.001723010971861 Root 73 not converged, maximum delta is 0.001208681220058 Root 74 not converged, maximum delta is 0.010730864244760 Root 75 not converged, maximum delta is 0.005099079875910 Root 76 not converged, maximum delta is 0.004043971090047 Root 77 not converged, maximum delta is 0.002076302212334 Root 78 not converged, maximum delta is 0.017370620086962 Root 79 not converged, maximum delta is 0.010445874781172 Root 80 not converged, maximum delta is 0.003310835060923 Root 81 not converged, maximum delta is 0.025005346286767 Root 82 not converged, maximum delta is 0.022509693967377 Root 83 not converged, maximum delta is 0.013013848638996 Root 84 not converged, maximum delta is 0.002044377255922 Root 85 not converged, maximum delta is 0.062927011264293 Root 86 not converged, maximum delta is 0.272342403371101 Root 87 not converged, maximum delta is 0.324468597946364 New state 88 was old state 89 Root 88 not converged, maximum delta is 0.200236236697115 New state 89 was old state 88 Root 89 not converged, maximum delta is 0.078346843417357 Root 90 not converged, maximum delta is 0.012200508709978 Root 91 has converged. Root 92 not converged, maximum delta is 0.002745442159638 Root 93 not converged, maximum delta is 0.006561384070025 Root 94 not converged, maximum delta is 0.011374141166433 Root 95 not converged, maximum delta is 0.010649824804848 Root 96 not converged, maximum delta is 0.001750731692539 Root 97 not converged, maximum delta is 0.011765649432597 Root 98 not converged, maximum delta is 0.007667119765305 Root 99 not converged, maximum delta is 0.001208517651472 Root 100 not converged, maximum delta is 0.001467276984581 Excitation Energies [eV] at current iteration: Root 1 : 0.607143250336459 Change is -0.000002237035621 Root 2 : 0.653428309286414 Change is -0.000007455202160 Root 3 : 1.341595905475813 Change is -0.000000282399441 Root 4 : 1.431071163738446 Change is -0.000001885284293 Root 5 : 1.459974834490017 Change is -0.000002165677478 Root 6 : 1.669319386074327 Change is -0.000040229538089 Root 7 : 1.843979807388428 Change is -0.000000960752248 Root 8 : 1.936808088812100 Change is -0.000002016847643 Root 9 : 2.060333616286930 Change is -0.000001135251336 Root 10 : 2.193907248135790 Change is -0.000003805142748 Root 11 : 2.194260825559578 Change is -0.000000275452154 Root 12 : 2.362287083525289 Change is -0.000000935135068 Root 13 : 2.490572676258052 Change is -0.000000998320911 Root 14 : 2.525337607404128 Change is -0.000000751018644 Root 15 : 2.787804994245332 Change is -0.000001262208172 Root 16 : 2.957781522477390 Change is -0.000000338751416 Root 17 : 2.974458013111524 Change is -0.000001493451688 Root 18 : 3.229865872434118 Change is -0.000003226795412 Root 19 : 3.239783020261393 Change is -0.000002796603503 Root 20 : 3.432551974961772 Change is -0.000001523461655 Root 21 : 3.566992280166497 Change is -0.000002030743077 Root 22 : 3.685742054920243 Change is -0.000004628389593 Root 23 : 3.762270794815024 Change is -0.000001428237261 Root 24 : 3.822753601585180 Change is -0.000005665201277 Root 25 : 3.919814601273611 Change is -0.000003444883244 Root 26 : 3.962637631607771 Change is -0.000000776931319 Root 27 : 3.992657952046232 Change is -0.000006777069865 Root 28 : 4.044015453966524 Change is -0.000002123093505 Root 29 : 4.165740332985314 Change is -0.000004698229813 Root 30 : 4.282550177565387 Change is -0.000004192794348 Root 31 : 4.348543668957149 Change is -0.000003880838936 Root 32 : 4.411626719989038 Change is -0.000015604471757 Root 33 : 4.449452418435041 Change is -0.000026969338492 Root 34 : 4.530045919329573 Change is -0.000004023066780 Root 35 : 4.533268652711407 Change is -0.000006575132970 Root 36 : 4.535579793069746 Change is -0.000010075245633 Root 37 : 4.656755185734525 Change is -0.000013205797096 Root 38 : 4.705728175486428 Change is -0.000011579700718 Root 39 : 4.743390553013076 Change is -0.000022617361374 Root 40 : 4.791321780031917 Change is -0.000004835299493 Root 41 : 4.816103960524870 Change is -0.000002300948778 Root 42 : 4.884759955469333 Change is -0.000008214842329 Root 43 : 4.903416824572030 Change is -0.000018613455073 Root 44 : 4.916078207124170 Change is -0.000049995966544 Root 45 : 4.942861743805548 Change is -0.000023227308642 Root 46 : 4.957216205467715 Change is -0.000043199842646 Root 47 : 4.990448766918769 Change is -0.000004987807868 Root 48 : 5.058243444616788 Change is -0.000053354933745 Root 49 : 5.088172668634239 Change is -0.000019920910598 Root 50 : 5.104511379831461 Change is -0.000003035714333 Root 51 : 5.121431332704201 Change is -0.000008499402452 Root 52 : 5.217520014761540 Change is -0.000002220225433 Root 53 : 5.242925310739809 Change is -0.000006321046784 Root 54 : 5.279926853067538 Change is -0.000024450862386 Root 55 : 5.305549521767766 Change is -0.000027294819047 Root 56 : 5.332642781416753 Change is -0.000064977715330 Root 57 : 5.338186488455664 Change is -0.000017883978942 Root 58 : 5.356581120727275 Change is -0.000018541664952 Root 59 : 5.376585830056094 Change is -0.000001609428047 Root 60 : 5.414770617159888 Change is -0.000022326263284 Root 61 : 5.460638226549894 Change is -0.000029777233155 Root 62 : 5.537881389614829 Change is -0.000038704700065 Root 63 : 5.574331065439210 Change is -0.000010913378825 Root 64 : 5.620019427143890 Change is -0.000039722257662 Root 65 : 5.632968804413006 Change is -0.000018544375500 Root 66 : 5.672607511827989 Change is -0.000025964581747 Root 67 : 5.685446064135429 Change is -0.000026720923823 Root 68 : 5.715343524897132 Change is -0.000032003094195 Root 69 : 5.795840911698137 Change is -0.000054466160763 Root 70 : 5.821578653875377 Change is -0.000047201496600 Root 71 : 5.837091167901611 Change is -0.000077018358683 Root 72 : 5.847979053938066 Change is -0.000047013412709 Root 73 : 5.867010013861912 Change is -0.000045988334458 Root 74 : 5.872347725706695 Change is -0.000068615453413 Root 75 : 5.873320605286463 Change is -0.000017932893496 Root 76 : 5.909643389753822 Change is -0.000091499017144 Root 77 : 5.945837450658375 Change is -0.000122078414538 Root 78 : 5.974328620780576 Change is -0.000638965613013 Root 79 : 5.999508113118223 Change is -0.000293577493362 Root 80 : 6.003641228553703 Change is -0.000150378427922 Root 81 : 6.033152204972077 Change is -0.000806240398857 Root 82 : 6.039025556167934 Change is -0.000354344575398 Root 83 : 6.048081691432825 Change is -0.000344137471791 Root 84 : 6.088011148099438 Change is -0.000093906776538 Root 85 : 6.111093526592252 Change is -0.000418716603093 Root 86 : 6.127455902014561 Change is -0.006804706456394 Root 87 : 6.136973273126799 Change is -0.001489843449850 Root 88 : 6.147134804566575 Change is -0.011611364893616 Root 89 : 6.156065879323776 Change is 0.000126558453193 Root 90 : 6.180543676769326 Change is -0.000081282373264 Root 91 : 6.216171618651410 Change is -0.000037352304655 Root 92 : 6.218626975849875 Change is -0.000044901137382 Root 93 : 6.250073877530795 Change is -0.000207997590448 Root 94 : 6.258554236646428 Change is -0.000464849464614 Root 95 : 6.272384333266094 Change is -0.000217147771053 Root 96 : 6.292637835507036 Change is -0.000068528745457 Root 97 : 6.317618455779259 Change is -0.000226519866507 Root 98 : 6.335394079842920 Change is -0.000447686166843 Root 99 : 6.353980822883694 Change is -0.000124540631709 Root 100 : 6.386173025650987 Change is -0.000076495860387 Iteration 4 Dimension 409 NMult 1209 CISAX: IP= 4 NPass= 1 NMax= 34. CISAX will form 34 AO SS matrices at one time. NMat= 34 NSing= 34. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 not converged, maximum delta is 0.001006289035348 Root 72 has converged. Root 73 has converged. Root 74 not converged, maximum delta is 0.002662264770584 Root 75 not converged, maximum delta is 0.001242907165032 Root 76 not converged, maximum delta is 0.001399189084663 Root 77 not converged, maximum delta is 0.001256482096107 Root 78 not converged, maximum delta is 0.008554447344524 Root 79 not converged, maximum delta is 0.004315329393503 Root 80 not converged, maximum delta is 0.001748510954077 Root 81 not converged, maximum delta is 0.012074260087404 Root 82 not converged, maximum delta is 0.009238133498309 Root 83 not converged, maximum delta is 0.007084104513515 Root 84 not converged, maximum delta is 0.002746542275058 Root 85 not converged, maximum delta is 0.101547077321964 Root 86 not converged, maximum delta is 0.112874640024431 Root 87 not converged, maximum delta is 0.062004510678975 Root 88 not converged, maximum delta is 0.109090647092160 Root 89 not converged, maximum delta is 0.010549986753488 Root 90 not converged, maximum delta is 0.003070020276596 Root 91 not converged, maximum delta is 0.001262089377977 Root 92 not converged, maximum delta is 0.002002319108866 Root 93 not converged, maximum delta is 0.005290593340741 Root 94 not converged, maximum delta is 0.009863801890418 Root 95 not converged, maximum delta is 0.009925458268866 Root 96 not converged, maximum delta is 0.001534674164012 Root 97 not converged, maximum delta is 0.013980508341821 Root 98 not converged, maximum delta is 0.011530200695838 Root 99 not converged, maximum delta is 0.002629102418412 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.607143215920230 Change is -0.000000034416229 Root 2 : 0.653428180119875 Change is -0.000000129166540 Root 3 : 1.341595886221068 Change is -0.000000019254745 Root 4 : 1.431071134473954 Change is -0.000000029264493 Root 5 : 1.459974807273276 Change is -0.000000027216741 Root 6 : 1.669318095845580 Change is -0.000001290228747 Root 7 : 1.843979788379715 Change is -0.000000019008713 Root 8 : 1.936808045018847 Change is -0.000000043793254 Root 9 : 2.060333547546928 Change is -0.000000068740002 Root 10 : 2.193907238633091 Change is -0.000000009502699 Root 11 : 2.194260822650543 Change is -0.000000002909035 Root 12 : 2.362287071259619 Change is -0.000000012265670 Root 13 : 2.490572599439251 Change is -0.000000076818800 Root 14 : 2.525337575527747 Change is -0.000000031876380 Root 15 : 2.787804956907984 Change is -0.000000037337348 Root 16 : 2.957781496775723 Change is -0.000000025701667 Root 17 : 2.974457930581689 Change is -0.000000082529835 Root 18 : 3.229865795205453 Change is -0.000000077228665 Root 19 : 3.239782974579703 Change is -0.000000045681690 Root 20 : 3.432551939579946 Change is -0.000000035381826 Root 21 : 3.566992194081068 Change is -0.000000086085430 Root 22 : 3.685741981353660 Change is -0.000000073566583 Root 23 : 3.762270745822378 Change is -0.000000048992647 Root 24 : 3.822753481913024 Change is -0.000000119672156 Root 25 : 3.919814362250027 Change is -0.000000239023583 Root 26 : 3.962637587713350 Change is -0.000000043894422 Root 27 : 3.992657743801219 Change is -0.000000208245013 Root 28 : 4.044015342226415 Change is -0.000000111740109 Root 29 : 4.165740177504341 Change is -0.000000155480973 Root 30 : 4.282549935931470 Change is -0.000000241633916 Root 31 : 4.348543509836756 Change is -0.000000159120394 Root 32 : 4.411626249715904 Change is -0.000000470273134 Root 33 : 4.449451832764545 Change is -0.000000585670496 Root 34 : 4.530045692682031 Change is -0.000000226647542 Root 35 : 4.533268455079592 Change is -0.000000197631815 Root 36 : 4.535579319820877 Change is -0.000000473248870 Root 37 : 4.656754700868673 Change is -0.000000484865852 Root 38 : 4.705727607892618 Change is -0.000000567593809 Root 39 : 4.743390333223448 Change is -0.000000219789628 Root 40 : 4.791321543721510 Change is -0.000000236310407 Root 41 : 4.816103751898157 Change is -0.000000208626713 Root 42 : 4.884759493448199 Change is -0.000000462021135 Root 43 : 4.903415515657730 Change is -0.000001308914300 Root 44 : 4.916074177080764 Change is -0.000004030043405 Root 45 : 4.942860560069556 Change is -0.000001183735993 Root 46 : 4.957213717969407 Change is -0.000002487498307 Root 47 : 4.990448505364259 Change is -0.000000261554511 Root 48 : 5.058241003390932 Change is -0.000002441225857 Root 49 : 5.088171571764690 Change is -0.000001096869549 Root 50 : 5.104511137332165 Change is -0.000000242499296 Root 51 : 5.121430864967214 Change is -0.000000467736987 Root 52 : 5.217519895757952 Change is -0.000000119003589 Root 53 : 5.242924705806247 Change is -0.000000604933563 Root 54 : 5.279925259047479 Change is -0.000001594020059 Root 55 : 5.305548211199082 Change is -0.000001310568684 Root 56 : 5.332636991884324 Change is -0.000005789532430 Root 57 : 5.338184660471365 Change is -0.000001827984299 Root 58 : 5.356579254183554 Change is -0.000001866543720 Root 59 : 5.376585725323991 Change is -0.000000104732103 Root 60 : 5.414767933874320 Change is -0.000002683285567 Root 61 : 5.460637210419832 Change is -0.000001016130062 Root 62 : 5.537878573600742 Change is -0.000002816014087 Root 63 : 5.574330601161086 Change is -0.000000464278124 Root 64 : 5.620016358450047 Change is -0.000003068693843 Root 65 : 5.632967522468461 Change is -0.000001281944544 Root 66 : 5.672605288011201 Change is -0.000002223816788 Root 67 : 5.685444185473126 Change is -0.000001878662303 Root 68 : 5.715340855083073 Change is -0.000002669814059 Root 69 : 5.795829405860547 Change is -0.000011505837590 Root 70 : 5.821571570519263 Change is -0.000007083356114 Root 71 : 5.837070735026325 Change is -0.000020432875286 Root 72 : 5.847968568085260 Change is -0.000010485852806 Root 73 : 5.866999812294567 Change is -0.000010201567345 Root 74 : 5.872329081988265 Change is -0.000018643718431 Root 75 : 5.873316097174610 Change is -0.000004508111854 Root 76 : 5.909618528025738 Change is -0.000024861728085 Root 77 : 5.945799139807869 Change is -0.000038310850505 Root 78 : 5.974012757365053 Change is -0.000315863415524 Root 79 : 5.999385426538147 Change is -0.000122686580075 Root 80 : 6.003606256741575 Change is -0.000034971812128 Root 81 : 6.032716138536249 Change is -0.000436066435829 Root 82 : 6.038866448928841 Change is -0.000159107239092 Root 83 : 6.047923967370304 Change is -0.000157724062522 Root 84 : 6.087969577987638 Change is -0.000041570111800 Root 85 : 6.110433830448135 Change is -0.000659696144117 Root 86 : 6.120977369862627 Change is -0.006478532151935 Root 87 : 6.136600529071804 Change is -0.000372744054995 Root 88 : 6.144183191629375 Change is -0.002951612937200 Root 89 : 6.156051678815659 Change is -0.000014200508118 Root 90 : 6.180517664976915 Change is -0.000026011792410 Root 91 : 6.216162963621422 Change is -0.000008655029987 Root 92 : 6.218607023685174 Change is -0.000019952164701 Root 93 : 6.249992663910314 Change is -0.000081213620481 Root 94 : 6.258322803192753 Change is -0.000231433453675 Root 95 : 6.272218887393645 Change is -0.000165445872448 Root 96 : 6.292609799049331 Change is -0.000028036457705 Root 97 : 6.317456908945690 Change is -0.000161546833569 Root 98 : 6.334952853953123 Change is -0.000441225889796 Root 99 : 6.353918049542977 Change is -0.000062773340717 Root 100 : 6.386162611284126 Change is -0.000010414366861 Iteration 5 Dimension 436 NMult 1236 CISAX: IP= 4 NPass= 1 NMax= 27. CISAX will form 27 AO SS matrices at one time. NMat= 27 NSing= 27. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 not converged, maximum delta is 0.002854727801013 Root 79 not converged, maximum delta is 0.001127260300398 Root 80 has converged. Root 81 not converged, maximum delta is 0.004895145043184 Root 82 not converged, maximum delta is 0.002524904294669 Root 83 not converged, maximum delta is 0.002590103596345 Root 84 not converged, maximum delta is 0.001683421634854 Root 85 not converged, maximum delta is 0.069428126394575 Root 86 not converged, maximum delta is 0.038909430551308 Root 87 not converged, maximum delta is 0.023586473564759 Root 88 not converged, maximum delta is 0.030706485973966 Root 89 not converged, maximum delta is 0.001968552318456 Root 90 not converged, maximum delta is 0.001492568517738 Root 91 not converged, maximum delta is 0.001308870786969 Root 92 has converged. Root 93 not converged, maximum delta is 0.002563122591133 Root 94 not converged, maximum delta is 0.005964111461505 Root 95 not converged, maximum delta is 0.002482290503849 Root 96 not converged, maximum delta is 0.001086275481002 Root 97 not converged, maximum delta is 0.003534060372324 Root 98 not converged, maximum delta is 0.006506606691836 Root 99 not converged, maximum delta is 0.002854752733137 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.607143211466863 Change is -0.000000004453367 Root 2 : 0.653428155646286 Change is -0.000000024473589 Root 3 : 1.341595866600061 Change is -0.000000019621007 Root 4 : 1.431071130434745 Change is -0.000000004039209 Root 5 : 1.459974804119816 Change is -0.000000003153460 Root 6 : 1.669318078127242 Change is -0.000000017718338 Root 7 : 1.843979773295349 Change is -0.000000015084366 Root 8 : 1.936808031972348 Change is -0.000000013046498 Root 9 : 2.060333472688435 Change is -0.000000074858493 Root 10 : 2.193907234698918 Change is -0.000000003934173 Root 11 : 2.194260822296274 Change is -0.000000000354269 Root 12 : 2.362287066432036 Change is -0.000000004827583 Root 13 : 2.490572549453598 Change is -0.000000049985653 Root 14 : 2.525337542492151 Change is -0.000000033035596 Root 15 : 2.787804939481017 Change is -0.000000017426967 Root 16 : 2.957781486389539 Change is -0.000000010386184 Root 17 : 2.974457897433419 Change is -0.000000033148270 Root 18 : 3.229865781871924 Change is -0.000000013333529 Root 19 : 3.239782960680035 Change is -0.000000013899668 Root 20 : 3.432551934547275 Change is -0.000000005032671 Root 21 : 3.566992159216281 Change is -0.000000034864787 Root 22 : 3.685741970605161 Change is -0.000000010748499 Root 23 : 3.762270721436124 Change is -0.000000024386254 Root 24 : 3.822753468078284 Change is -0.000000013834740 Root 25 : 3.919814276148253 Change is -0.000000086101774 Root 26 : 3.962637564767872 Change is -0.000000022945478 Root 27 : 3.992657708656082 Change is -0.000000035145137 Root 28 : 4.044015285421050 Change is -0.000000056805365 Root 29 : 4.165740122975924 Change is -0.000000054528417 Root 30 : 4.282549886406690 Change is -0.000000049524780 Root 31 : 4.348543460418723 Change is -0.000000049418034 Root 32 : 4.411626212792805 Change is -0.000000036923099 Root 33 : 4.449451760015239 Change is -0.000000072749307 Root 34 : 4.530045675392874 Change is -0.000000017289156 Root 35 : 4.533268432394626 Change is -0.000000022684966 Root 36 : 4.535579285308566 Change is -0.000000034512311 Root 37 : 4.656754643815749 Change is -0.000000057052924 Root 38 : 4.705727531106992 Change is -0.000000076785627 Root 39 : 4.743390314094180 Change is -0.000000019129268 Root 40 : 4.791321492730730 Change is -0.000000050990780 Root 41 : 4.816103721887230 Change is -0.000000030010927 Root 42 : 4.884759406223529 Change is -0.000000087224669 Root 43 : 4.903415438512981 Change is -0.000000077144748 Root 44 : 4.916074068998502 Change is -0.000000108082263 Root 45 : 4.942860403736084 Change is -0.000000156333472 Root 46 : 4.957213326653129 Change is -0.000000391316278 Root 47 : 4.990448473483154 Change is -0.000000031881105 Root 48 : 5.058240890642763 Change is -0.000000112748169 Root 49 : 5.088171455457131 Change is -0.000000116307559 Root 50 : 5.104511011670244 Change is -0.000000125661921 Root 51 : 5.121430750301618 Change is -0.000000114665596 Root 52 : 5.217519887951870 Change is -0.000000007806080 Root 53 : 5.242924484937181 Change is -0.000000220869065 Root 54 : 5.279925049778288 Change is -0.000000209269191 Root 55 : 5.305547640398876 Change is -0.000000570800206 Root 56 : 5.332636741338264 Change is -0.000000250546059 Root 57 : 5.338184575269683 Change is -0.000000085201682 Root 58 : 5.356579063724791 Change is -0.000000190458763 Root 59 : 5.376585689988040 Change is -0.000000035335950 Root 60 : 5.414767294005981 Change is -0.000000639868339 Root 61 : 5.460636855814998 Change is -0.000000354604834 Root 62 : 5.537878083030677 Change is -0.000000490570066 Root 63 : 5.574330513416366 Change is -0.000000087744720 Root 64 : 5.620015747746314 Change is -0.000000610703733 Root 65 : 5.632967113034521 Change is -0.000000409433941 Root 66 : 5.672604817819570 Change is -0.000000470191632 Root 67 : 5.685443710614976 Change is -0.000000474858149 Root 68 : 5.715340007680737 Change is -0.000000847402336 Root 69 : 5.795828047732564 Change is -0.000001358127983 Root 70 : 5.821569918258933 Change is -0.000001652260330 Root 71 : 5.837067068439657 Change is -0.000003666586668 Root 72 : 5.847966668549872 Change is -0.000001899535388 Root 73 : 5.866998372937420 Change is -0.000001439357146 Root 74 : 5.872324189667094 Change is -0.000004892321171 Root 75 : 5.873315117092240 Change is -0.000000980082369 Root 76 : 5.909613366773072 Change is -0.000005161252665 Root 77 : 5.945791928533677 Change is -0.000007211274192 Root 78 : 5.973919385460321 Change is -0.000093371904731 Root 79 : 5.999360444657546 Change is -0.000024981880602 Root 80 : 6.003595827342699 Change is -0.000010429398876 Root 81 : 6.032601887870776 Change is -0.000114250665473 Root 82 : 6.038826367041112 Change is -0.000040081887729 Root 83 : 6.047882723989591 Change is -0.000041243380712 Root 84 : 6.087956982475837 Change is -0.000012595511802 Root 85 : 6.109926888343486 Change is -0.000506942104649 Root 86 : 6.118623314482008 Change is -0.002354055380619 Root 87 : 6.136506140522825 Change is -0.000094388548978 Root 88 : 6.143603237516613 Change is -0.000579954112762 Root 89 : 6.156048936948362 Change is -0.000002741867296 Root 90 : 6.180506537905567 Change is -0.000011127071348 Root 91 : 6.216154146665321 Change is -0.000008816956101 Root 92 : 6.218599580610713 Change is -0.000007443074460 Root 93 : 6.249963676514502 Change is -0.000028987395812 Root 94 : 6.258210618166404 Change is -0.000112185026348 Root 95 : 6.272161950865352 Change is -0.000056936528292 Root 96 : 6.292597885315861 Change is -0.000011913733470 Root 97 : 6.317396913272759 Change is -0.000059995672932 Root 98 : 6.334685902074010 Change is -0.000266951879113 Root 99 : 6.353886934437495 Change is -0.000031115105482 Root 100 : 6.386160725238092 Change is -0.000001886046034 Iteration 6 Dimension 456 NMult 1256 CISAX: IP= 4 NPass= 1 NMax= 20. CISAX will form 20 AO SS matrices at one time. NMat= 20 NSing= 20. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.002517832315993 Root 82 not converged, maximum delta is 0.001007406669546 Root 83 has converged. Root 84 has converged. Root 85 not converged, maximum delta is 0.022162351684786 Root 86 not converged, maximum delta is 0.011326580254991 Root 87 not converged, maximum delta is 0.004828257519059 Root 88 not converged, maximum delta is 0.007180285510668 Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.003085580988309 Root 95 not converged, maximum delta is 0.001222124749553 Root 96 has converged. Root 97 not converged, maximum delta is 0.002700869838048 Root 98 not converged, maximum delta is 0.005015896780062 Root 99 not converged, maximum delta is 0.002790304430463 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.607143210154423 Change is -0.000000001312439 Root 2 : 0.653428145620927 Change is -0.000000010025359 Root 3 : 1.341595858021245 Change is -0.000000008578816 Root 4 : 1.431071129569016 Change is -0.000000000865729 Root 5 : 1.459974803598187 Change is -0.000000000521629 Root 6 : 1.669318077966050 Change is -0.000000000161192 Root 7 : 1.843979766591565 Change is -0.000000006703784 Root 8 : 1.936808030001424 Change is -0.000000001970924 Root 9 : 2.060333458637193 Change is -0.000000014051241 Root 10 : 2.193907233424711 Change is -0.000000001274207 Root 11 : 2.194260822181837 Change is -0.000000000114437 Root 12 : 2.362287061981473 Change is -0.000000004450563 Root 13 : 2.490572531958251 Change is -0.000000017495348 Root 14 : 2.525337533548333 Change is -0.000000008943818 Root 15 : 2.787804932259842 Change is -0.000000007221175 Root 16 : 2.957781481264514 Change is -0.000000005125025 Root 17 : 2.974457877450322 Change is -0.000000019983097 Root 18 : 3.229865771676563 Change is -0.000000010195361 Root 19 : 3.239782951744037 Change is -0.000000008935998 Root 20 : 3.432551929205995 Change is -0.000000005341280 Root 21 : 3.566992140367385 Change is -0.000000018848896 Root 22 : 3.685741966596808 Change is -0.000000004008353 Root 23 : 3.762270709471966 Change is -0.000000011964159 Root 24 : 3.822753464006330 Change is -0.000000004071954 Root 25 : 3.919814193799015 Change is -0.000000082349238 Root 26 : 3.962637529716539 Change is -0.000000035051332 Root 27 : 3.992657688427206 Change is -0.000000020228875 Root 28 : 4.044015263431749 Change is -0.000000021989301 Root 29 : 4.165740102712140 Change is -0.000000020263785 Root 30 : 4.282549836010901 Change is -0.000000050395789 Root 31 : 4.348543418378782 Change is -0.000000042039941 Root 32 : 4.411626194806689 Change is -0.000000017986116 Root 33 : 4.449451752862270 Change is -0.000000007152969 Root 34 : 4.530045669302605 Change is -0.000000006090270 Root 35 : 4.533268417928815 Change is -0.000000014465811 Root 36 : 4.535579269743642 Change is -0.000000015564924 Root 37 : 4.656754631956715 Change is -0.000000011859034 Root 38 : 4.705727499413891 Change is -0.000000031693101 Root 39 : 4.743390291890253 Change is -0.000000022203927 Root 40 : 4.791321418646257 Change is -0.000000074084473 Root 41 : 4.816103719079941 Change is -0.000000002807289 Root 42 : 4.884759369940139 Change is -0.000000036283391 Root 43 : 4.903415410299668 Change is -0.000000028213314 Root 44 : 4.916074053018158 Change is -0.000000015980344 Root 45 : 4.942860357095778 Change is -0.000000046640306 Root 46 : 4.957213186637530 Change is -0.000000140015599 Root 47 : 4.990448459997486 Change is -0.000000013485667 Root 48 : 5.058240774677598 Change is -0.000000115965164 Root 49 : 5.088171386156066 Change is -0.000000069301065 Root 50 : 5.104510943922677 Change is -0.000000067747567 Root 51 : 5.121430703988821 Change is -0.000000046312798 Root 52 : 5.217519883139143 Change is -0.000000004812728 Root 53 : 5.242924398437170 Change is -0.000000086500012 Root 54 : 5.279924945270304 Change is -0.000000104507984 Root 55 : 5.305547483081745 Change is -0.000000157317131 Root 56 : 5.332636700795145 Change is -0.000000040543119 Root 57 : 5.338184561272617 Change is -0.000000013997066 Root 58 : 5.356579008750939 Change is -0.000000054973852 Root 59 : 5.376585672070697 Change is -0.000000017917343 Root 60 : 5.414767032399879 Change is -0.000000261606102 Root 61 : 5.460636744513173 Change is -0.000000111301825 Root 62 : 5.537877754751012 Change is -0.000000328279665 Root 63 : 5.574330487778426 Change is -0.000000025637940 Root 64 : 5.620015346636168 Change is -0.000000401110146 Root 65 : 5.632966980613109 Change is -0.000000132421412 Root 66 : 5.672604753716564 Change is -0.000000064103005 Root 67 : 5.685443551528835 Change is -0.000000159086141 Root 68 : 5.715339533643119 Change is -0.000000474037618 Root 69 : 5.795827838936239 Change is -0.000000208796325 Root 70 : 5.821569669254330 Change is -0.000000249004603 Root 71 : 5.837066692675021 Change is -0.000000375764636 Root 72 : 5.847966391966667 Change is -0.000000276583205 Root 73 : 5.866998031695839 Change is -0.000000341241581 Root 74 : 5.872323689739987 Change is -0.000000499927108 Root 75 : 5.873315014281212 Change is -0.000000102811027 Root 76 : 5.909612671052602 Change is -0.000000695720470 Root 77 : 5.945790815227739 Change is -0.000001113305938 Root 78 : 5.973899375228887 Change is -0.000020010231434 Root 79 : 5.999354945872501 Change is -0.000005498785045 Root 80 : 6.003594264952151 Change is -0.000001562390549 Root 81 : 6.032566009191844 Change is -0.000035878678932 Root 82 : 6.038817095901963 Change is -0.000009271139149 Root 83 : 6.047874171907586 Change is -0.000008552082005 Root 84 : 6.087952701766413 Change is -0.000004280709424 Root 85 : 6.109745350658457 Change is -0.000181537685028 Root 86 : 6.118043506071428 Change is -0.000579808410580 Root 87 : 6.136485295421372 Change is -0.000020845101453 Root 88 : 6.143484802274836 Change is -0.000118435241777 Root 89 : 6.156048298782979 Change is -0.000000638165383 Root 90 : 6.180504113943054 Change is -0.000002423962514 Root 91 : 6.216150608132037 Change is -0.000003538533285 Root 92 : 6.218597959614257 Change is -0.000001620996456 Root 93 : 6.249953692046895 Change is -0.000009984467607 Root 94 : 6.258166562719037 Change is -0.000044055447368 Root 95 : 6.272143662992828 Change is -0.000018287872525 Root 96 : 6.292592688796088 Change is -0.000005196519774 Root 97 : 6.317370040544326 Change is -0.000026872728433 Root 98 : 6.334554462902965 Change is -0.000131439171045 Root 99 : 6.353873900075633 Change is -0.000013034361862 Root 100 : 6.386159751205142 Change is -0.000000974032950 Iteration 7 Dimension 467 NMult 1267 CISAX: IP= 1 NPass= 1 NMax= 11. CISAX will form 11 AO SS matrices at one time. NMat= 11 NSing= 11. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 not converged, maximum delta is 0.001261453546739 Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 not converged, maximum delta is 0.004303165740481 Root 86 not converged, maximum delta is 0.002675783476807 Root 87 has converged. Root 88 not converged, maximum delta is 0.001469820159567 Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 not converged, maximum delta is 0.001274731476960 Root 95 has converged. Root 96 has converged. Root 97 not converged, maximum delta is 0.001828341299764 Root 98 not converged, maximum delta is 0.002724045578244 Root 99 not converged, maximum delta is 0.001907042965228 Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.607143209457378 Change is -0.000000000697046 Root 2 : 0.653428141669735 Change is -0.000000003951192 Root 3 : 1.341595854269515 Change is -0.000000003751730 Root 4 : 1.431071128762290 Change is -0.000000000806726 Root 5 : 1.459974802439597 Change is -0.000000001158590 Root 6 : 1.669318077821633 Change is -0.000000000144417 Root 7 : 1.843979762749385 Change is -0.000000003842180 Root 8 : 1.936808028618138 Change is -0.000000001383285 Root 9 : 2.060333443408545 Change is -0.000000015228648 Root 10 : 2.193907233178625 Change is -0.000000000246085 Root 11 : 2.194260822152470 Change is -0.000000000029368 Root 12 : 2.362287060730650 Change is -0.000000001250823 Root 13 : 2.490572518520080 Change is -0.000000013438170 Root 14 : 2.525337526149876 Change is -0.000000007398457 Root 15 : 2.787804927114093 Change is -0.000000005145750 Root 16 : 2.957781479864031 Change is -0.000000001400483 Root 17 : 2.974457860402487 Change is -0.000000017047836 Root 18 : 3.229865767325764 Change is -0.000000004350799 Root 19 : 3.239782947863771 Change is -0.000000003880266 Root 20 : 3.432551921497793 Change is -0.000000007708202 Root 21 : 3.566992131354753 Change is -0.000000009012632 Root 22 : 3.685741960644632 Change is -0.000000005952176 Root 23 : 3.762270705990467 Change is -0.000000003481498 Root 24 : 3.822753458562645 Change is -0.000000005443685 Root 25 : 3.919814182676294 Change is -0.000000011122721 Root 26 : 3.962637521528099 Change is -0.000000008188440 Root 27 : 3.992657679993463 Change is -0.000000008433743 Root 28 : 4.044015255291499 Change is -0.000000008140250 Root 29 : 4.165740084656075 Change is -0.000000018056064 Root 30 : 4.282549833728568 Change is -0.000000002282333 Root 31 : 4.348543405188935 Change is -0.000000013189847 Root 32 : 4.411626186997602 Change is -0.000000007809087 Root 33 : 4.449451747794898 Change is -0.000000005067372 Root 34 : 4.530045667688683 Change is -0.000000001613922 Root 35 : 4.533268415115240 Change is -0.000000002813575 Root 36 : 4.535579256690520 Change is -0.000000013053122 Root 37 : 4.656754628843464 Change is -0.000000003113251 Root 38 : 4.705727480833997 Change is -0.000000018579894 Root 39 : 4.743390280928348 Change is -0.000000010961906 Root 40 : 4.791321392081415 Change is -0.000000026564842 Root 41 : 4.816103718250597 Change is -0.000000000829344 Root 42 : 4.884759345704593 Change is -0.000000024235545 Root 43 : 4.903415388468570 Change is -0.000000021831097 Root 44 : 4.916074040494089 Change is -0.000000012524069 Root 45 : 4.942860288642086 Change is -0.000000068453692 Root 46 : 4.957213107391121 Change is -0.000000079246409 Root 47 : 4.990448446569785 Change is -0.000000013427701 Root 48 : 5.058240682406497 Change is -0.000000092271101 Root 49 : 5.088171370917594 Change is -0.000000015238473 Root 50 : 5.104510926728172 Change is -0.000000017194505 Root 51 : 5.121430695431123 Change is -0.000000008557698 Root 52 : 5.217519879987286 Change is -0.000000003151856 Root 53 : 5.242924375010920 Change is -0.000000023426250 Root 54 : 5.279924879384492 Change is -0.000000065885813 Root 55 : 5.305547404532540 Change is -0.000000078549205 Root 56 : 5.332636685592672 Change is -0.000000015202474 Root 57 : 5.338184553789152 Change is -0.000000007483465 Root 58 : 5.356578948348360 Change is -0.000000060402579 Root 59 : 5.376585659614395 Change is -0.000000012456302 Root 60 : 5.414766942913861 Change is -0.000000089486018 Root 61 : 5.460636662365949 Change is -0.000000082147224 Root 62 : 5.537877511188825 Change is -0.000000243562186 Root 63 : 5.574330474893297 Change is -0.000000012885130 Root 64 : 5.620015082657062 Change is -0.000000263979105 Root 65 : 5.632966959422201 Change is -0.000000021190907 Root 66 : 5.672604716544099 Change is -0.000000037172465 Root 67 : 5.685443516197320 Change is -0.000000035331516 Root 68 : 5.715339506303724 Change is -0.000000027339396 Root 69 : 5.795827732979654 Change is -0.000000105956585 Root 70 : 5.821569515449872 Change is -0.000000153804458 Root 71 : 5.837066656457975 Change is -0.000000036217046 Root 72 : 5.847966357870218 Change is -0.000000034096449 Root 73 : 5.866997901703766 Change is -0.000000129992072 Root 74 : 5.872323516833753 Change is -0.000000172906233 Root 75 : 5.873315001989554 Change is -0.000000012291659 Root 76 : 5.909612541206947 Change is -0.000000129845655 Root 77 : 5.945790627700269 Change is -0.000000187527470 Root 78 : 5.973896253668552 Change is -0.000003121560335 Root 79 : 5.999353960127762 Change is -0.000000985744738 Root 80 : 6.003594099959956 Change is -0.000000164992194 Root 81 : 6.032555549689830 Change is -0.000010459502013 Root 82 : 6.038815104212888 Change is -0.000001991689075 Root 83 : 6.047872640858603 Change is -0.000001531048983 Root 84 : 6.087951659942326 Change is -0.000001041824087 Root 85 : 6.109707721062568 Change is -0.000037629595890 Root 86 : 6.117934217790088 Change is -0.000109288281340 Root 87 : 6.136481287326317 Change is -0.000004008095055 Root 88 : 6.143462493418299 Change is -0.000022308856537 Root 89 : 6.156048198159694 Change is -0.000000100623284 Root 90 : 6.180503835961270 Change is -0.000000277981784 Root 91 : 6.216149983376286 Change is -0.000000624755751 Root 92 : 6.218597573944037 Change is -0.000000385670220 Root 93 : 6.249951088685724 Change is -0.000002603361171 Root 94 : 6.258153012347814 Change is -0.000013550371223 Root 95 : 6.272139159351245 Change is -0.000004503641582 Root 96 : 6.292591402830154 Change is -0.000001285965933 Root 97 : 6.317355928926841 Change is -0.000014111617485 Root 98 : 6.334511481615911 Change is -0.000042981287054 Root 99 : 6.353867476370072 Change is -0.000006423705561 Root 100 : 6.386159220033880 Change is -0.000000531171262 Iteration 8 Dimension 475 NMult 1275 CISAX: IP= 1 NPass= 1 NMax= 8. CISAX will form 8 AO SS matrices at one time. NMat= 8 NSing= 8. Root 1 has converged. Root 2 has converged. Root 3 has converged. Root 4 has converged. Root 5 has converged. Root 6 has converged. Root 7 has converged. Root 8 has converged. Root 9 has converged. Root 10 has converged. Root 11 has converged. Root 12 has converged. Root 13 has converged. Root 14 has converged. Root 15 has converged. Root 16 has converged. Root 17 has converged. Root 18 has converged. Root 19 has converged. Root 20 has converged. Root 21 has converged. Root 22 has converged. Root 23 has converged. Root 24 has converged. Root 25 has converged. Root 26 has converged. Root 27 has converged. Root 28 has converged. Root 29 has converged. Root 30 has converged. Root 31 has converged. Root 32 has converged. Root 33 has converged. Root 34 has converged. Root 35 has converged. Root 36 has converged. Root 37 has converged. Root 38 has converged. Root 39 has converged. Root 40 has converged. Root 41 has converged. Root 42 has converged. Root 43 has converged. Root 44 has converged. Root 45 has converged. Root 46 has converged. Root 47 has converged. Root 48 has converged. Root 49 has converged. Root 50 has converged. Root 51 has converged. Root 52 has converged. Root 53 has converged. Root 54 has converged. Root 55 has converged. Root 56 has converged. Root 57 has converged. Root 58 has converged. Root 59 has converged. Root 60 has converged. Root 61 has converged. Root 62 has converged. Root 63 has converged. Root 64 has converged. Root 65 has converged. Root 66 has converged. Root 67 has converged. Root 68 has converged. Root 69 has converged. Root 70 has converged. Root 71 has converged. Root 72 has converged. Root 73 has converged. Root 74 has converged. Root 75 has converged. Root 76 has converged. Root 77 has converged. Root 78 has converged. Root 79 has converged. Root 80 has converged. Root 81 has converged. Root 82 has converged. Root 83 has converged. Root 84 has converged. Root 85 has converged. Root 86 has converged. Root 87 has converged. Root 88 has converged. Root 89 has converged. Root 90 has converged. Root 91 has converged. Root 92 has converged. Root 93 has converged. Root 94 has converged. Root 95 has converged. Root 96 has converged. Root 97 has converged. Root 98 has converged. Root 99 has converged. Root 100 has converged. Excitation Energies [eV] at current iteration: Root 1 : 0.607143209161630 Change is -0.000000000295748 Root 2 : 0.653428139533296 Change is -0.000000002136440 Root 3 : 1.341595848895722 Change is -0.000000005373793 Root 4 : 1.431071128285802 Change is -0.000000000476489 Root 5 : 1.459974801969465 Change is -0.000000000470132 Root 6 : 1.669318077714564 Change is -0.000000000107068 Root 7 : 1.843979760067152 Change is -0.000000002682233 Root 8 : 1.936808028033732 Change is -0.000000000584407 Root 9 : 2.060333438907715 Change is -0.000000004500830 Root 10 : 2.193907231514469 Change is -0.000000001664156 Root 11 : 2.194260822119313 Change is -0.000000000033157 Root 12 : 2.362287060287065 Change is -0.000000000443585 Root 13 : 2.490572514737078 Change is -0.000000003783002 Root 14 : 2.525337502693066 Change is -0.000000023456810 Root 15 : 2.787804924979600 Change is -0.000000002134492 Root 16 : 2.957781478649049 Change is -0.000000001214981 Root 17 : 2.974457854818732 Change is -0.000000005583754 Root 18 : 3.229865763933216 Change is -0.000000003392548 Root 19 : 3.239782943943217 Change is -0.000000003920554 Root 20 : 3.432551917137271 Change is -0.000000004360522 Root 21 : 3.566992122271825 Change is -0.000000009082928 Root 22 : 3.685741954859061 Change is -0.000000005785571 Root 23 : 3.762270699134648 Change is -0.000000006855819 Root 24 : 3.822753450348765 Change is -0.000000008213880 Root 25 : 3.919814173745356 Change is -0.000000008930938 Root 26 : 3.962637518034210 Change is -0.000000003493890 Root 27 : 3.992657675602799 Change is -0.000000004390664 Root 28 : 4.044015242701619 Change is -0.000000012589880 Root 29 : 4.165740073384407 Change is -0.000000011271668 Root 30 : 4.282549824576534 Change is -0.000000009152035 Root 31 : 4.348543394353857 Change is -0.000000010835078 Root 32 : 4.411626183782102 Change is -0.000000003215500 Root 33 : 4.449451746088561 Change is -0.000000001706337 Root 34 : 4.530045665873438 Change is -0.000000001815246 Root 35 : 4.533268412464174 Change is -0.000000002651066 Root 36 : 4.535579243712800 Change is -0.000000012977720 Root 37 : 4.656754619476867 Change is -0.000000009366597 Root 38 : 4.705727446851444 Change is -0.000000033982553 Root 39 : 4.743390275385076 Change is -0.000000005543272 Root 40 : 4.791321360380094 Change is -0.000000031701322 Root 41 : 4.816103717897595 Change is -0.000000000353002 Root 42 : 4.884759338071894 Change is -0.000000007632699 Root 43 : 4.903415379506927 Change is -0.000000008961643 Root 44 : 4.916074028911106 Change is -0.000000011582983 Root 45 : 4.942860262136086 Change is -0.000000026506001 Root 46 : 4.957213048674545 Change is -0.000000058716577 Root 47 : 4.990448443493668 Change is -0.000000003076117 Root 48 : 5.058240658373835 Change is -0.000000024032662 Root 49 : 5.088171367669697 Change is -0.000000003247896 Root 50 : 5.104510919502558 Change is -0.000000007225614 Root 51 : 5.121430689515972 Change is -0.000000005915151 Root 52 : 5.217519878032568 Change is -0.000000001954718 Root 53 : 5.242924346146802 Change is -0.000000028864117 Root 54 : 5.279924840718606 Change is -0.000000038665885 Root 55 : 5.305547345608348 Change is -0.000000058924192 Root 56 : 5.332636675266953 Change is -0.000000010325720 Root 57 : 5.338184548958699 Change is -0.000000004830453 Root 58 : 5.356578898449730 Change is -0.000000049898629 Root 59 : 5.376585655600155 Change is -0.000000004014240 Root 60 : 5.414766921996743 Change is -0.000000020917118 Root 61 : 5.460636623972773 Change is -0.000000038393176 Root 62 : 5.537877283124758 Change is -0.000000228064066 Root 63 : 5.574330461844086 Change is -0.000000013049211 Root 64 : 5.620014937387829 Change is -0.000000145269234 Root 65 : 5.632966941291480 Change is -0.000000018130721 Root 66 : 5.672604685998499 Change is -0.000000030545601 Root 67 : 5.685443482609362 Change is -0.000000033587958 Root 68 : 5.715339450045636 Change is -0.000000056258087 Root 69 : 5.795827660123819 Change is -0.000000072855835 Root 70 : 5.821569393549355 Change is -0.000000121900517 Root 71 : 5.837066651445306 Change is -0.000000005012670 Root 72 : 5.847966341208442 Change is -0.000000016661776 Root 73 : 5.866997846371709 Change is -0.000000055332058 Root 74 : 5.872323374442401 Change is -0.000000142391352 Root 75 : 5.873314997023348 Change is -0.000000004966206 Root 76 : 5.909612494457850 Change is -0.000000046749097 Root 77 : 5.945790591246918 Change is -0.000000036453352 Root 78 : 5.973895791872242 Change is -0.000000461796310 Root 79 : 5.999353807546046 Change is -0.000000152581716 Root 80 : 6.003594062230395 Change is -0.000000037729561 Root 81 : 6.032552821779634 Change is -0.000002727910195 Root 82 : 6.038814709055318 Change is -0.000000395157570 Root 83 : 6.047872346715256 Change is -0.000000294143347 Root 84 : 6.087951415492032 Change is -0.000000244450294 Root 85 : 6.109701347715569 Change is -0.000006373346998 Root 86 : 6.117915551345834 Change is -0.000018666444254 Root 87 : 6.136480592901619 Change is -0.000000694424698 Root 88 : 6.143458271806869 Change is -0.000004221611430 Root 89 : 6.156048180532916 Change is -0.000000017626778 Root 90 : 6.180503786132108 Change is -0.000000049829162 Root 91 : 6.216149792031553 Change is -0.000000191344733 Root 92 : 6.218597482766843 Change is -0.000000091177194 Root 93 : 6.249950497148650 Change is -0.000000591537073 Root 94 : 6.258149698611742 Change is -0.000003313736072 Root 95 : 6.272138303888043 Change is -0.000000855463202 Root 96 : 6.292590964785170 Change is -0.000000438044985 Root 97 : 6.317350294221797 Change is -0.000005634705044 Root 98 : 6.334500839645867 Change is -0.000010641970044 Root 99 : 6.353864519901017 Change is -0.000002956469054 Root 100 : 6.386159037357722 Change is -0.000000182676158 Convergence achieved on expansion vectors. *********************************************************************** Excited states from singles matrix: *********************************************************************** 1PDM for each excited state written to RWF 633 Ground to excited state Transition electric dipole moments (Au): state X Y Z Osc. 1 -0.0026 0.0086 0.0031 0.0000 2 0.0472 0.0049 -0.0078 0.0000 3 0.0058 -0.0157 -0.0025 0.0000 4 0.0831 0.0018 -0.0247 0.0003 5 -0.0014 -0.0415 0.0017 0.0001 6 -0.0509 0.0001 -0.0078 0.0001 7 -0.0325 -0.2298 0.0010 0.0024 8 0.8032 -0.0245 -0.2399 0.0334 9 -0.0113 -0.0300 0.0033 0.0001 10 -0.0004 -0.2448 -0.0057 0.0032 11 -0.0044 0.0127 -0.0080 0.0000 12 -0.0146 -0.5027 -0.0055 0.0146 13 -0.0642 0.0163 0.0433 0.0004 14 -0.0060 0.1892 -0.0057 0.0022 15 0.2017 -0.0153 -0.0180 0.0028 16 0.0003 0.0608 -0.0026 0.0003 17 -0.0704 -1.4019 -0.0174 0.1436 18 0.4220 -0.2430 0.0741 0.0192 19 -0.2758 -0.3270 -0.0495 0.0147 20 0.0005 0.1311 -0.0010 0.0014 21 0.9658 -0.0230 -0.2232 0.0859 22 1.4002 -0.0361 -0.3498 0.1882 23 -0.0430 0.8126 0.0351 0.0612 24 -0.9442 0.0597 0.3564 0.0957 25 -0.0198 -1.0884 -0.0263 0.1139 26 -0.1760 0.0828 0.0491 0.0039 27 1.2263 0.0209 -0.3181 0.1570 28 -0.0428 0.0160 0.0165 0.0002 29 0.4526 0.0638 0.0103 0.0213 30 -0.0145 0.9425 0.0415 0.0934 31 -0.0016 0.6701 0.0248 0.0479 32 -1.1450 0.0012 0.1343 0.1436 33 0.2786 -0.0085 -0.0389 0.0086 34 0.0746 0.0880 0.0396 0.0016 35 0.0306 -0.2688 -0.0082 0.0081 36 0.2029 0.0078 -0.1903 0.0086 37 -0.0161 0.0360 -0.1574 0.0030 38 0.3911 -0.0568 0.1731 0.0215 39 -0.1073 0.9120 -0.5321 0.1309 40 0.0005 0.8634 -0.0896 0.0885 41 0.0332 0.1264 -0.0301 0.0021 42 0.0501 -0.2887 0.0607 0.0107 43 0.0634 0.0969 0.0570 0.0020 44 0.0080 0.0041 0.0455 0.0003 45 -0.0297 -0.0102 -0.0385 0.0003 46 -0.0067 0.1036 0.0185 0.0014 47 0.0806 0.0609 -0.0787 0.0020 48 0.0872 0.0077 -0.0838 0.0018 49 -0.7735 0.0240 0.1616 0.0779 50 0.1012 -0.2062 -0.0151 0.0066 51 -0.0700 -0.5351 0.0233 0.0366 52 0.0592 0.1564 -0.0413 0.0038 53 0.2359 -0.0399 0.3197 0.0205 54 0.5234 -0.3596 0.1912 0.0569 55 0.4184 0.5555 0.1466 0.0657 56 -0.0160 0.3159 -0.0165 0.0131 57 -0.0537 -0.9356 0.0637 0.1154 58 0.1346 -0.3126 -0.1305 0.0174 59 0.0319 -0.1926 0.0080 0.0050 60 -0.5018 0.0424 0.0793 0.0345 61 -0.0187 -0.1748 0.0111 0.0042 62 -0.0166 0.0844 -0.0352 0.0012 63 0.0013 -0.0216 -0.0366 0.0002 64 -0.6955 0.0653 -0.0905 0.0683 65 0.0663 -0.1494 -0.0212 0.0038 66 0.0756 -0.0713 0.5229 0.0395 67 0.2731 0.2623 0.5968 0.0696 68 -0.0114 0.5720 0.0371 0.0460 69 0.2078 -0.1273 0.1041 0.0100 70 -0.0599 0.4718 0.0829 0.0332 71 0.4253 0.0456 -0.2462 0.0348 72 -0.3224 -0.0597 -0.4428 0.0435 73 0.2221 -0.0128 0.0157 0.0072 74 -0.0273 0.2538 -0.0197 0.0094 75 0.0861 0.0782 0.1120 0.0038 76 0.2558 0.1999 0.2426 0.0238 77 0.0281 0.7923 -0.0277 0.0917 78 0.0763 -0.0317 0.1137 0.0029 79 0.0466 -0.0053 0.0508 0.0007 80 0.0164 -0.0226 -0.1061 0.0018 81 0.0163 -0.1920 -0.0171 0.0055 82 0.1755 0.0207 -0.0517 0.0050 83 0.1143 -0.0484 -0.0274 0.0024 84 -0.0322 0.4673 0.0540 0.0332 85 0.1088 0.1882 0.0632 0.0077 86 -0.0169 0.1214 -0.1316 0.0048 87 0.0894 0.0495 -0.1710 0.0060 88 0.0326 0.0131 0.3874 0.0228 89 0.0282 -0.0736 0.0213 0.0010 90 0.0443 -0.0657 -0.0158 0.0010 91 -0.0569 -0.2371 0.0162 0.0091 92 -0.0266 -0.0630 -0.0080 0.0007 93 -0.2723 0.0091 -0.1629 0.0154 94 -0.2112 -0.0031 -0.0958 0.0082 95 0.1163 0.0220 -0.1612 0.0061 96 0.0346 0.2749 0.0137 0.0119 97 0.2728 -0.0278 -0.3264 0.0281 98 -0.0155 0.0048 0.0538 0.0005 99 -0.0424 0.0863 0.0431 0.0017 100 -0.0394 -0.0005 0.0164 0.0003 Ground to excited state transition velocity dipole Moments (Au): state X Y Z Osc. 1 0.0002 0.0005 0.0002 0.0000 2 0.0012 0.0000 0.0011 0.0001 3 -0.0004 0.0018 0.0003 0.0000 4 -0.0027 0.0001 0.0026 0.0002 5 0.0003 -0.0003 -0.0002 0.0000 6 0.0004 0.0000 0.0020 0.0000 7 0.0012 0.0133 -0.0003 0.0018 8 -0.0451 0.0020 0.0119 0.0205 9 0.0005 0.0108 0.0002 0.0010 10 -0.0003 0.0119 -0.0001 0.0012 11 0.0003 -0.0004 0.0003 0.0000 12 0.0007 0.0136 -0.0004 0.0014 13 0.0122 -0.0004 -0.0042 0.0012 14 -0.0006 0.0017 0.0006 0.0000 15 0.0020 0.0009 -0.0034 0.0001 16 0.0001 -0.0053 0.0001 0.0002 17 0.0039 0.0977 -0.0002 0.0583 18 -0.0241 0.0104 -0.0052 0.0040 19 0.0158 0.0132 0.0029 0.0024 20 0.0003 -0.0047 0.0001 0.0001 21 -0.0578 0.0021 0.0120 0.0177 22 -0.1285 0.0038 0.0288 0.0854 23 0.0042 -0.0448 -0.0019 0.0098 24 0.1060 -0.0055 -0.0309 0.0580 25 0.0024 0.0891 0.0011 0.0368 26 0.0189 -0.0026 -0.0046 0.0018 27 -0.1290 -0.0008 0.0335 0.0807 28 0.0064 -0.0107 -0.0023 0.0007 29 -0.0065 -0.0051 -0.0088 0.0006 30 -0.0009 -0.0868 -0.0026 0.0319 31 0.0005 -0.0559 -0.0019 0.0130 32 0.0980 -0.0002 -0.0187 0.0409 33 -0.0763 0.0013 0.0182 0.0251 34 -0.0055 -0.0202 -0.0043 0.0018 35 -0.0025 0.0458 0.0009 0.0084 36 -0.0209 0.0012 0.0124 0.0024 37 -0.0227 -0.0027 0.0175 0.0032 38 -0.0351 0.0041 -0.0126 0.0054 39 0.0114 -0.0581 0.0496 0.0228 40 0.0024 -0.0521 0.0085 0.0106 41 -0.0241 -0.0062 0.0106 0.0028 42 -0.0153 0.0215 -0.0010 0.0026 43 -0.0181 -0.0095 0.0067 0.0017 44 0.0118 -0.0006 0.0053 0.0006 45 0.0018 -0.0070 0.0020 0.0002 46 0.0010 -0.0044 -0.0029 0.0001 47 -0.0095 -0.0013 0.0089 0.0006 48 -0.0103 -0.0004 0.0019 0.0004 49 0.0862 -0.0038 -0.0237 0.0285 50 -0.0123 0.0248 0.0027 0.0028 51 0.0067 0.0579 -0.0027 0.0121 52 -0.0036 -0.0191 0.0032 0.0013 53 -0.0133 0.0033 -0.0337 0.0046 54 -0.0491 0.0406 -0.0388 0.0191 55 -0.0412 -0.0635 -0.0266 0.0220 56 -0.0017 -0.0349 0.0032 0.0042 57 0.0092 0.1026 -0.0075 0.0362 58 -0.0268 0.0344 0.0166 0.0074 59 -0.0030 0.0205 -0.0021 0.0015 60 0.0676 -0.0048 -0.0103 0.0157 61 0.0023 0.0220 -0.0017 0.0016 62 0.0005 -0.0363 0.0023 0.0043 63 0.0076 0.0019 0.0051 0.0003 64 0.0755 -0.0061 -0.0040 0.0186 65 -0.0093 0.0014 0.0009 0.0003 66 -0.0022 0.0124 -0.0549 0.0102 67 -0.0260 -0.0231 -0.0649 0.0173 68 0.0033 -0.0733 -0.0020 0.0171 69 -0.0193 0.0151 0.0090 0.0021 70 0.0089 -0.0581 -0.0032 0.0108 71 -0.0528 -0.0079 0.0210 0.0102 72 0.0429 0.0036 0.0506 0.0137 73 -0.0327 0.0026 -0.0030 0.0034 74 0.0066 -0.0211 0.0072 0.0017 75 -0.0241 -0.0059 -0.0067 0.0020 76 -0.0314 -0.0192 -0.0442 0.0102 77 -0.0037 -0.0845 0.0078 0.0220 78 -0.0007 0.0031 0.0138 0.0006 79 -0.0177 0.0017 -0.0219 0.0024 80 -0.0065 0.0016 0.0261 0.0022 81 -0.0091 0.0172 0.0036 0.0012 82 -0.0357 0.0001 0.0058 0.0039 83 0.0054 0.0045 -0.0054 0.0002 84 0.0031 -0.0642 -0.0120 0.0127 85 -0.0145 -0.0261 -0.0074 0.0028 86 0.0050 -0.0174 0.0273 0.0032 87 -0.0148 -0.0084 0.0257 0.0028 88 -0.0082 -0.0011 -0.0619 0.0115 89 -0.0043 0.0092 -0.0039 0.0003 90 -0.0202 0.0087 0.0069 0.0016 91 0.0075 0.0328 -0.0061 0.0034 92 0.0132 0.0058 -0.0041 0.0007 93 0.0466 -0.0016 0.0059 0.0064 94 0.0323 0.0005 0.0034 0.0031 95 -0.0132 -0.0041 0.0414 0.0055 96 -0.0050 -0.0418 -0.0058 0.0052 97 -0.0338 0.0026 0.0586 0.0132 98 0.0094 -0.0020 0.0090 0.0005 99 0.0040 -0.0073 -0.0044 0.0003 100 -0.0051 0.0001 -0.0001 0.0001 Ground to excited state transition magnetic dipole Moments (Au): state X Y Z 1 1.6427 0.0536 -0.4497 2 0.0335 -1.6852 -0.0732 3 0.1564 -0.0154 0.4671 4 0.0201 0.4166 0.0144 5 -0.3738 0.0207 0.0997 6 0.0065 0.0123 0.0254 7 0.2166 -0.0315 0.9891 8 0.0195 -0.0379 0.0869 9 0.5918 -0.0811 2.0704 10 -0.0249 0.0042 -0.0755 11 0.0027 0.0009 0.0035 12 0.1101 0.0149 -0.1245 13 -0.0391 0.6707 0.0346 14 -0.7095 -0.0350 0.1434 15 0.0002 0.0805 0.0140 16 -0.0347 0.0044 -0.1151 17 0.5256 -0.0561 2.0142 18 -0.0936 0.0228 -0.0838 19 -0.1302 -0.0133 -0.1306 20 -0.0842 0.0066 0.0432 21 -0.0026 0.1533 0.0246 22 0.0041 0.3145 0.0229 23 0.0166 -0.0036 0.4767 24 -0.0115 -0.2379 -0.0070 25 0.0007 -0.0098 0.0343 26 -0.0132 -0.0160 -0.1369 27 -0.0030 0.1512 0.0291 28 0.0827 -0.0270 0.7871 29 -0.0066 -0.1797 0.0002 30 0.0520 -0.0031 0.4030 31 0.0370 -0.0045 0.1634 32 -0.0054 -0.1898 -0.0277 33 -0.0070 -0.0294 -0.0099 34 -0.0855 0.0370 -0.0087 35 0.1276 0.0113 0.0265 36 0.0108 0.1250 -0.0119 37 -0.0017 0.1209 0.0044 38 -0.0121 0.0449 -0.0073 39 0.3485 -0.0110 -0.0849 40 0.0544 -0.0021 -0.1062 41 0.0256 -0.0108 -0.0369 42 -0.0884 0.0033 -0.2860 43 0.0163 -0.0209 0.1643 44 -0.0088 -0.0058 -0.0611 45 -0.0926 0.0040 -0.1483 46 -0.0008 0.0025 0.1812 47 -0.0034 -0.0118 0.0730 48 -0.0044 -0.0246 -0.0003 49 -0.0003 -0.0164 -0.0344 50 0.0621 0.0085 0.0028 51 0.0548 -0.0158 0.4881 52 -0.0081 -0.0167 0.1069 53 -0.0583 0.0360 0.0156 54 0.0094 0.0755 -0.0390 55 0.0146 0.0402 0.0846 56 0.0164 -0.0105 0.0862 57 -0.0588 0.0080 -0.2474 58 -0.0420 -0.0387 -0.1220 59 -0.0396 0.0091 -0.1452 60 -0.0273 -0.1514 -0.0413 61 0.0858 -0.0234 0.3096 62 -0.1195 0.0137 -0.0971 63 -0.1275 0.0220 0.0330 64 0.0159 -0.1267 -0.0167 65 -0.0017 0.0254 0.2033 66 0.3065 -0.0506 0.0159 67 0.3201 0.0499 -0.1734 68 -0.0421 -0.0164 -0.2553 69 0.0307 -0.1416 0.0196 70 0.0547 -0.0961 -0.0079 71 -0.0478 0.1786 0.0144 72 -0.1737 -0.1346 0.0025 73 0.0257 0.0200 0.0251 74 -0.3035 -0.0146 -0.1215 75 -0.0147 -0.0299 -0.0311 76 -0.1182 0.1331 -0.0746 77 -0.1134 -0.0156 -0.1550 78 -0.0209 -0.2199 -0.0373 79 -0.0216 0.0399 0.0104 80 -0.0323 -0.0090 -0.0185 81 -0.0849 0.0082 -0.0391 82 0.0270 -0.0730 0.0400 83 -0.0104 -0.1572 -0.0570 84 -0.0080 0.0772 -0.6987 85 -0.0266 -0.0251 -0.3564 86 -0.0244 -0.1590 -0.2432 87 -0.0081 0.0884 -0.1263 88 0.0111 0.1103 0.0257 89 -0.0125 0.0179 0.0150 90 -0.0613 0.0327 -0.0052 91 -0.1303 0.0122 -0.1460 92 -0.0539 -0.0237 0.0472 93 -0.0152 -0.0160 -0.0197 94 -0.0122 -0.0483 -0.0002 95 0.0242 0.2307 -0.0011 96 0.2226 -0.0416 0.4738 97 0.0018 -0.1936 0.0400 98 0.0298 0.2451 0.0397 99 -0.0910 0.0209 0.2540 100 0.0147 0.1129 0.0457 <0|del|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(velocity) 1 0.0003 0.0000 -0.0001 2.4776 2 0.0000 -0.0001 -0.0001 -1.1047 3 -0.0001 0.0000 0.0001 0.1761 4 -0.0001 0.0001 0.0000 0.1977 5 -0.0001 0.0000 0.0000 -0.5922 6 0.0000 0.0000 0.0001 0.2062 7 0.0003 -0.0004 -0.0003 -1.4972 8 -0.0009 -0.0001 0.0010 0.2546 9 0.0003 -0.0009 0.0005 -0.3470 10 0.0000 0.0000 0.0000 0.1947 11 0.0000 0.0000 0.0000 0.0038 12 0.0001 0.0002 0.0000 0.8974 13 -0.0005 -0.0003 -0.0001 -2.2836 14 0.0004 -0.0001 0.0001 1.0662 15 0.0000 0.0001 0.0000 0.0567 16 0.0000 0.0000 0.0000 -0.0790 17 0.0021 -0.0055 -0.0003 -8.0322 18 0.0023 0.0002 0.0004 5.8127 19 -0.0021 -0.0002 -0.0004 -5.1713 20 0.0000 0.0000 0.0000 -0.0963 21 0.0001 0.0003 0.0003 1.3652 22 -0.0005 0.0012 0.0007 2.3067 23 0.0001 0.0002 -0.0009 -1.1817 24 -0.0012 0.0013 0.0002 0.5257 25 0.0000 -0.0009 0.0000 -1.3574 26 -0.0002 0.0000 0.0006 0.6910 27 0.0004 -0.0001 0.0010 1.9962 28 0.0005 0.0003 -0.0018 -1.6141 29 0.0000 0.0009 0.0000 1.4732 30 0.0000 0.0003 -0.0011 -1.2579 31 0.0000 0.0003 -0.0003 -0.0450 32 -0.0005 0.0000 0.0005 0.0370 33 0.0005 0.0000 -0.0002 0.4594 34 0.0005 -0.0007 0.0000 -0.3352 35 -0.0003 0.0005 0.0000 0.3140 36 -0.0002 0.0002 -0.0001 -0.3077 37 0.0000 -0.0003 0.0001 -0.2883 38 0.0004 0.0002 0.0001 0.9578 39 0.0040 0.0006 -0.0042 0.5276 40 0.0001 0.0001 -0.0009 -0.8900 41 -0.0006 0.0001 -0.0004 -1.2517 42 0.0014 0.0001 0.0003 2.2306 43 -0.0003 0.0002 0.0011 1.3158 44 -0.0001 0.0000 -0.0003 -0.5531 45 -0.0002 0.0000 -0.0003 -0.6267 46 0.0000 0.0000 -0.0005 -0.7064 47 0.0000 0.0000 0.0006 0.8964 48 0.0000 0.0000 0.0000 0.0692 49 0.0000 0.0001 0.0008 1.0755 50 -0.0008 0.0002 0.0000 -0.6889 51 0.0004 -0.0009 -0.0013 -2.3060 52 0.0000 0.0003 0.0003 0.8456 53 0.0008 0.0001 -0.0005 0.4522 54 -0.0005 0.0031 0.0015 4.9993 55 -0.0006 -0.0026 -0.0023 -6.5393 56 0.0000 0.0004 0.0003 0.7339 57 -0.0005 0.0008 0.0019 2.5798 58 0.0011 -0.0013 -0.0020 -2.6755 59 0.0001 0.0002 0.0003 0.7244 60 -0.0018 0.0007 0.0004 -0.8146 61 0.0002 -0.0005 -0.0005 -1.0078 62 -0.0001 -0.0005 -0.0002 -0.9023 63 -0.0010 0.0000 0.0002 -0.8657 64 0.0012 0.0008 0.0001 2.3371 65 0.0000 0.0000 0.0002 0.2661 66 -0.0007 -0.0006 -0.0009 -2.4472 67 -0.0083 -0.0012 0.0113 1.9996 68 -0.0001 0.0012 0.0005 1.7546 69 -0.0006 -0.0021 0.0002 -2.8264 70 0.0005 0.0056 0.0000 6.7161 71 0.0025 -0.0014 0.0003 1.5526 72 -0.0075 -0.0005 0.0001 -8.5680 73 -0.0008 0.0001 -0.0001 -0.9426 74 -0.0020 0.0003 -0.0009 -2.8124 75 0.0004 0.0002 0.0002 0.8054 76 0.0037 -0.0026 0.0033 4.8404 77 0.0004 0.0013 -0.0012 0.5664 78 0.0000 -0.0007 -0.0005 -1.2597 79 0.0004 0.0001 -0.0002 0.2400 80 0.0002 0.0000 -0.0005 -0.3054 81 0.0008 0.0001 -0.0001 0.8239 82 -0.0010 0.0000 0.0002 -0.7857 83 -0.0001 -0.0007 0.0003 -0.4815 84 0.0000 -0.0050 0.0084 3.5928 85 0.0004 0.0007 0.0026 3.8632 86 -0.0001 0.0028 -0.0066 -4.1905 87 0.0001 -0.0007 -0.0032 -4.0405 88 -0.0001 -0.0001 -0.0016 -1.8893 89 0.0001 0.0002 -0.0001 0.1657 90 0.0012 0.0003 0.0000 1.5421 91 -0.0010 0.0004 0.0009 0.3190 92 -0.0007 -0.0001 -0.0002 -1.0745 93 -0.0007 0.0000 -0.0001 -0.8204 94 -0.0004 0.0000 0.0000 -0.4293 95 -0.0003 -0.0009 0.0000 -1.3343 96 -0.0011 0.0017 -0.0028 -2.1832 97 -0.0001 -0.0005 0.0023 1.8040 98 0.0003 -0.0005 0.0004 0.1559 99 -0.0004 -0.0002 -0.0011 -1.6523 100 -0.0001 0.0000 0.0000 -0.0636 <0|r|b> * (Au), Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss) state X Y Z R(length) 1 -0.0043 0.0005 -0.0014 1.2321 2 0.0016 -0.0082 0.0006 1.4269 3 0.0009 0.0002 -0.0012 0.0084 4 0.0017 0.0008 -0.0004 -0.4893 5 0.0005 -0.0009 0.0002 0.0356 6 -0.0003 0.0000 -0.0002 0.1247 7 -0.0070 0.0072 0.0009 -0.2678 8 0.0157 0.0009 -0.0208 1.0039 9 -0.0067 0.0024 0.0068 -0.6060 10 0.0000 -0.0010 0.0004 0.1388 11 0.0000 0.0000 0.0000 0.0065 12 -0.0016 -0.0075 0.0007 1.9836 13 0.0025 0.0109 0.0015 -3.5245 14 0.0043 -0.0066 -0.0008 0.7495 15 0.0000 -0.0012 -0.0003 0.3387 16 0.0000 0.0003 0.0003 -0.1303 17 -0.0370 0.0787 -0.0350 -1.5759 18 -0.0395 -0.0055 -0.0062 12.0777 19 0.0359 0.0044 0.0065 -11.0197 20 0.0000 0.0009 0.0000 -0.1832 21 -0.0025 -0.0035 -0.0055 2.7070 22 0.0057 -0.0114 -0.0080 3.2240 23 -0.0007 -0.0030 0.0168 -3.0818 24 0.0108 -0.0142 -0.0025 1.3829 25 0.0000 0.0106 -0.0009 -2.2905 26 0.0023 -0.0013 -0.0067 1.3481 27 -0.0036 0.0032 -0.0093 2.2966 28 -0.0035 -0.0004 0.0130 -2.1300 29 -0.0030 -0.0115 0.0000 3.4058 30 -0.0008 -0.0029 0.0167 -3.0771 31 -0.0001 -0.0030 0.0041 -0.2245 32 0.0062 -0.0002 -0.0037 -0.5231 33 -0.0020 0.0002 0.0004 0.3127 34 -0.0064 0.0033 -0.0003 0.8171 35 0.0039 -0.0030 -0.0002 -0.1524 36 0.0022 0.0010 0.0023 -1.2798 37 0.0000 0.0043 -0.0007 -0.8689 38 -0.0047 -0.0026 -0.0013 2.0164 39 -0.0374 -0.0101 0.0452 0.5308 40 0.0000 -0.0018 0.0095 -1.8189 41 0.0008 -0.0014 0.0011 -0.1394 42 -0.0044 -0.0010 -0.0174 5.3596 43 0.0010 -0.0020 0.0094 -1.9748 44 -0.0001 0.0000 -0.0028 0.6775 45 0.0027 0.0000 0.0057 -1.9827 46 0.0000 0.0003 0.0034 -0.8524 47 -0.0003 -0.0007 -0.0057 1.5872 48 -0.0004 -0.0002 0.0000 0.1300 49 0.0002 -0.0004 -0.0056 1.3480 50 0.0063 -0.0018 0.0000 -1.0598 51 -0.0038 0.0085 0.0114 -3.7723 52 -0.0005 -0.0026 -0.0044 1.7686 53 -0.0138 -0.0014 0.0050 2.4069 54 0.0049 -0.0271 -0.0075 6.9973 55 0.0061 0.0224 0.0124 -9.6341 56 -0.0003 -0.0033 -0.0014 1.1810 57 0.0032 -0.0075 -0.0158 4.7357 58 -0.0056 0.0121 0.0159 -5.2702 59 -0.0013 -0.0018 -0.0012 0.9862 60 0.0137 -0.0064 -0.0033 -0.9469 61 -0.0016 0.0041 0.0034 -1.3961 62 0.0020 0.0012 0.0034 -1.5446 63 -0.0002 -0.0005 -0.0012 0.4368 64 -0.0111 -0.0083 0.0015 4.2042 65 -0.0001 -0.0038 -0.0043 1.9337 66 0.0232 0.0036 0.0083 -8.2766 67 0.0874 0.0131 -0.1035 0.6937 68 0.0005 -0.0094 -0.0095 4.3268 69 0.0064 0.0180 0.0020 -6.2336 70 -0.0033 -0.0453 -0.0007 11.6094 71 -0.0203 0.0081 -0.0036 3.7120 72 0.0560 0.0080 -0.0011 -14.8341 73 0.0057 -0.0003 0.0004 -1.3757 74 0.0083 -0.0037 0.0024 -1.6470 75 -0.0013 -0.0023 -0.0035 1.6701 76 -0.0302 0.0266 -0.0181 5.1198 77 -0.0032 -0.0124 0.0043 2.6620 78 -0.0016 0.0070 -0.0042 -0.2679 79 -0.0010 -0.0002 0.0005 0.1626 80 -0.0005 0.0002 0.0020 -0.3865 81 -0.0014 -0.0016 0.0007 0.5407 82 0.0047 -0.0015 -0.0021 -0.2747 83 -0.0012 0.0076 0.0016 -1.8830 84 0.0003 0.0361 -0.0377 0.3210 85 -0.0029 -0.0047 -0.0225 7.1002 86 0.0004 -0.0193 0.0320 -3.0914 87 -0.0007 0.0044 0.0216 -5.9547 88 0.0004 0.0014 0.0100 -2.7742 89 -0.0004 -0.0013 0.0003 0.3177 90 -0.0027 -0.0022 0.0001 1.1272 91 0.0074 -0.0029 -0.0024 -0.5094 92 0.0014 0.0015 -0.0004 -0.6015 93 0.0041 -0.0001 0.0032 -1.6989 94 0.0026 0.0001 0.0000 -0.6456 95 0.0028 0.0051 0.0002 -1.9021 96 0.0077 -0.0114 0.0065 -0.6513 97 0.0005 0.0054 -0.0131 1.6960 98 -0.0005 0.0012 0.0021 -0.6712 99 0.0039 0.0018 0.0110 -3.9171 100 -0.0006 -0.0001 0.0008 -0.0276 <0|del|b> * (Au) state X Y Z Osc.(frdel) 1 0.0000 0.0000 0.0000 0.0000 2 0.0001 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 4 -0.0002 0.0000 -0.0001 0.0002 5 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 7 0.0000 -0.0031 0.0000 0.0021 8 -0.0363 0.0000 -0.0029 0.0261 9 0.0000 -0.0003 0.0000 0.0002 10 0.0000 -0.0029 0.0000 0.0019 11 0.0000 0.0000 0.0000 0.0000 12 0.0000 -0.0068 0.0000 0.0046 13 -0.0008 0.0000 -0.0002 0.0006 14 0.0000 0.0003 0.0000 -0.0002 15 0.0004 0.0000 0.0001 -0.0003 16 0.0000 -0.0003 0.0000 0.0002 17 -0.0003 -0.1370 0.0000 0.0915 18 -0.0101 -0.0025 -0.0004 0.0087 19 -0.0044 -0.0043 -0.0001 0.0059 20 0.0000 -0.0006 0.0000 0.0004 21 -0.0558 0.0000 -0.0027 0.0390 22 -0.1799 -0.0001 -0.0101 0.1268 23 -0.0002 -0.0364 -0.0001 0.0244 24 -0.1001 -0.0003 -0.0110 0.0743 25 0.0000 -0.0970 0.0000 0.0647 26 -0.0033 -0.0002 -0.0002 0.0025 27 -0.1582 0.0000 -0.0106 0.1126 28 -0.0003 -0.0002 0.0000 0.0003 29 -0.0029 -0.0003 -0.0001 0.0022 30 0.0000 -0.0818 -0.0001 0.0546 31 0.0000 -0.0374 0.0000 0.0250 32 -0.1122 0.0000 -0.0025 0.0764 33 -0.0212 0.0000 -0.0007 0.0146 34 -0.0004 -0.0018 -0.0002 0.0016 35 -0.0001 -0.0123 0.0000 0.0083 36 -0.0042 0.0000 -0.0024 0.0044 37 0.0004 -0.0001 -0.0028 0.0017 38 -0.0137 -0.0002 -0.0022 0.0108 39 -0.0012 -0.0530 -0.0264 0.0537 40 0.0000 -0.0450 -0.0008 0.0305 41 -0.0008 -0.0008 -0.0003 0.0013 42 -0.0008 -0.0062 -0.0001 0.0047 43 -0.0011 -0.0009 0.0004 0.0011 44 0.0001 0.0000 0.0002 -0.0002 45 -0.0001 0.0001 -0.0001 0.0000 46 0.0000 -0.0005 -0.0001 0.0003 47 -0.0008 -0.0001 -0.0007 0.0010 48 -0.0009 0.0000 -0.0002 0.0007 49 -0.0667 -0.0001 -0.0038 0.0471 50 -0.0012 -0.0051 0.0000 0.0043 51 -0.0005 -0.0310 -0.0001 0.0210 52 -0.0002 -0.0030 -0.0001 0.0022 53 -0.0031 -0.0001 -0.0108 0.0094 54 -0.0257 -0.0146 -0.0074 0.0318 55 -0.0172 -0.0353 -0.0039 0.0376 56 0.0000 -0.0110 -0.0001 0.0074 57 -0.0005 -0.0960 -0.0005 0.0646 58 -0.0036 -0.0107 -0.0022 0.0110 59 -0.0001 -0.0040 0.0000 0.0027 60 -0.0339 -0.0002 -0.0008 0.0233 61 0.0000 -0.0038 0.0000 0.0026 62 0.0000 -0.0031 -0.0001 0.0021 63 0.0000 0.0000 -0.0002 0.0001 64 -0.0525 -0.0004 0.0004 0.0350 65 -0.0006 -0.0002 0.0000 0.0006 66 -0.0002 -0.0009 -0.0287 0.0198 67 -0.0071 -0.0061 -0.0387 0.0346 68 0.0000 -0.0419 -0.0001 0.0280 69 -0.0040 -0.0019 0.0009 0.0033 70 -0.0005 -0.0274 -0.0003 0.0188 71 -0.0225 -0.0004 -0.0052 0.0187 72 -0.0138 -0.0002 -0.0224 0.0243 73 -0.0073 0.0000 0.0000 0.0049 74 -0.0002 -0.0053 -0.0001 0.0038 75 -0.0021 -0.0005 -0.0007 0.0022 76 -0.0080 -0.0038 -0.0107 0.0151 77 -0.0001 -0.0670 -0.0002 0.0449 78 -0.0001 -0.0001 0.0016 -0.0009 79 -0.0008 0.0000 -0.0011 0.0013 80 -0.0001 0.0000 -0.0028 0.0019 81 -0.0001 -0.0033 -0.0001 0.0023 82 -0.0063 0.0000 -0.0003 0.0044 83 0.0006 -0.0002 0.0001 -0.0004 84 -0.0001 -0.0300 -0.0006 0.0205 85 -0.0016 -0.0049 -0.0005 0.0046 86 -0.0001 -0.0021 -0.0036 0.0039 87 -0.0013 -0.0004 -0.0044 0.0041 88 -0.0003 0.0000 -0.0240 0.0162 89 -0.0001 -0.0007 -0.0001 0.0006 90 -0.0009 -0.0006 -0.0001 0.0010 91 -0.0004 -0.0078 -0.0001 0.0055 92 -0.0003 -0.0004 0.0000 0.0005 93 -0.0127 0.0000 -0.0010 0.0091 94 -0.0068 0.0000 -0.0003 0.0048 95 -0.0015 -0.0001 -0.0067 0.0055 96 -0.0002 -0.0115 -0.0001 0.0078 97 -0.0092 -0.0001 -0.0191 0.0190 98 -0.0001 0.0000 0.0005 -0.0002 99 -0.0002 -0.0006 -0.0002 0.0007 100 0.0002 0.0000 0.0000 -0.0001 Ground to excited state transition densities written to RWF 633 Excitation energies and oscillator strengths: Excited State 1: ?Spin -A 0.6071 eV 2042.09 nm f=0.0000 74B -> 89B 0.42776 74B -> 92B 0.48290 74B -> 97B -0.16671 74B ->103B -0.15524 77B -> 88B -0.18470 78B -> 89B 0.38327 78B -> 92B 0.42708 78B -> 97B -0.14525 78B ->103B -0.13166 This state for optimization and/or second-order correction. Total Energy, E(CIS) = -227.052008582 Copying the excited state density for this state as the 1-particle RhoCI density. Excited State 2: ?Spin -A 0.6534 eV 1897.44 nm f=0.0000 70B -> 89B -0.10684 70B -> 92B -0.12232 73B -> 89B -0.20823 73B -> 92B -0.23624 74B -> 88B -0.16894 77B -> 89B 0.50962 77B -> 92B 0.57317 77B -> 97B -0.19591 77B ->103B -0.18051 78B -> 88B -0.15334 Excited State 3: ?Spin -A 1.3416 eV 924.15 nm f=0.0000 73A -> 86A -0.18236 74A -> 86A -0.46411 74A -> 99A -0.11384 80A -> 86A 0.10079 75B -> 80B -0.11128 75B -> 86B 0.23220 75B -> 87B -0.26530 75B -> 88B 0.60499 75B -> 99B 0.27681 79B -> 88B -0.16339 Excited State 4: ?Spin -A 1.4311 eV 866.37 nm f=0.0003 75A -> 86A 0.49801 75A -> 99A 0.12098 79A -> 81A -0.10795 79A -> 84A 0.11045 79A -> 86A 0.45349 79A -> 99A 0.10179 74B -> 86B -0.13386 74B -> 87B 0.15068 74B -> 88B -0.33322 74B -> 99B -0.15417 77B -> 89B -0.11885 77B -> 92B -0.13479 78B -> 80B 0.13546 78B -> 86B -0.12165 78B -> 87B 0.13912 78B -> 88B -0.31983 78B -> 99B -0.13634 Excited State 5: ?Spin -A 1.4600 eV 849.22 nm f=0.0001 70A -> 86A -0.14189 73A -> 86A 0.28019 74A -> 86A -0.15450 76A -> 86A -0.38890 78A -> 86A 0.44295 78A -> 99A 0.10171 73B -> 88B 0.16463 77B -> 80B 0.11613 77B -> 86B -0.16497 77B -> 87B 0.18879 77B -> 88B -0.42239 77B -> 99B -0.18699 Excited State 6: ?Spin -A 1.6693 eV 742.72 nm f=0.0001 75B -> 86B -0.10033 75B -> 87B -0.10737 75B -> 89B 0.57910 75B -> 92B 0.65316 75B -> 97B -0.22287 75B ->103B -0.18667 79B -> 89B -0.15446 79B -> 92B -0.17090 Excited State 7: ?Spin -A 1.8440 eV 672.37 nm f=0.0024 76A -> 86A -0.12325 79A -> 82A -0.20576 80A -> 81A -0.22123 73B -> 82B 0.14199 74B -> 81B -0.13973 77B -> 80B -0.15021 77B -> 82B 0.15976 78B -> 81B 0.46243 79B -> 80B 0.65193 Excited State 8: ?Spin -A 1.9368 eV 640.15 nm f=0.0334 73A -> 82A -0.10477 76A -> 82A -0.16670 78A -> 82A 0.10707 79A -> 81A -0.31350 79A -> 84A 0.12867 79A -> 86A -0.15385 80A -> 82A -0.18307 73B -> 81B -0.15456 74B -> 80B -0.12896 77B -> 81B -0.23276 78B -> 80B 0.57312 78B -> 82B -0.22617 79B -> 81B 0.38056 Excited State 9: ?Spin -A 2.0603 eV 601.77 nm f=0.0001 73A -> 86A 0.26226 74A -> 84A 0.13486 74A -> 86A 0.66696 74A -> 99A 0.15886 80A -> 86A -0.18854 75B -> 86B 0.15911 75B -> 87B -0.17956 75B -> 88B 0.41331 75B -> 99B 0.18428 79B -> 88B -0.11069 Excited State 10: ?Spin -A 2.1939 eV 565.13 nm f=0.0032 62A -> 86A -0.19239 63A -> 86A 0.12130 76A -> 84A 0.10403 76A -> 86A 0.48039 76A -> 99A 0.10831 77A -> 86A -0.39051 78A -> 86A 0.45755 78A -> 99A 0.10066 80A -> 84A -0.10132 80A -> 86A -0.38309 79B -> 80B 0.14804 Excited State 11: ?Spin -A 2.1943 eV 565.04 nm f=0.0000 76A -> 83A -0.15583 76A -> 85A 0.15584 77A -> 83A -0.45409 77A -> 85A 0.36906 78A -> 83A -0.21883 78A -> 85A 0.15690 76B -> 83B 0.53790 76B -> 84B -0.41042 77B -> 83B 0.11535 Excited State 12: ?Spin -A 2.3623 eV 524.85 nm f=0.0146 73A -> 81A 0.17379 76A -> 81A 0.11100 78A -> 81A -0.19171 78A -> 86A -0.15027 79A -> 82A 0.17329 80A -> 81A -0.36184 80A -> 84A -0.24896 73B -> 80B 0.20991 77B -> 80B 0.31136 78B -> 81B -0.30009 79B -> 80B 0.40860 79B -> 82B 0.42151 Excited State 13: ?Spin -A 2.4906 eV 497.81 nm f=0.0004 75A -> 86A 0.40843 79A -> 81A -0.13171 79A -> 84A 0.13879 79A -> 86A 0.39849 74B -> 80B -0.13510 74B -> 86B 0.13852 74B -> 87B -0.16207 74B -> 88B 0.38286 74B -> 99B 0.16820 77B -> 89B 0.11329 77B -> 92B 0.12343 78B -> 80B -0.11959 78B -> 86B 0.16379 78B -> 87B -0.18654 78B -> 88B 0.38107 78B -> 99B 0.15602 Excited State 14: ?Spin -A 2.5253 eV 490.96 nm f=0.0022 70A -> 86A -0.10469 73A -> 86A 0.21464 74A -> 86A -0.14549 76A -> 86A -0.33560 78A -> 81A -0.10661 78A -> 86A 0.36604 73B -> 88B -0.18331 77B -> 80B -0.14615 77B -> 82B 0.10417 77B -> 86B 0.19812 77B -> 87B -0.21994 77B -> 88B 0.49839 77B -> 99B 0.20944 79B -> 82B 0.10811 Excited State 15: ?Spin -A 2.7878 eV 444.74 nm f=0.0028 79A -> 81A -0.18849 79A -> 84A -0.18289 80A -> 82A 0.16551 72B -> 80B -0.10260 73B -> 85B 0.13360 74B -> 80B 0.16224 78B -> 80B 0.56895 78B -> 82B 0.44859 79B -> 81B -0.42009 Excited State 16: ?Spin -A 2.9578 eV 419.18 nm f=0.0003 44A -> 83A 0.11954 71A -> 83A 0.11946 76A -> 83A -0.10412 76A -> 85A -0.17685 77A -> 83A -0.35784 77A -> 85A -0.47113 78A -> 83A -0.18716 78A -> 85A -0.21738 44B -> 83B -0.11993 71B -> 83B -0.11824 76B -> 83B 0.35926 76B -> 84B 0.53778 77B -> 83B 0.11620 Excited State 17: ?Spin -A 2.9745 eV 416.83 nm f=0.1436 73A -> 84A -0.11713 76A -> 84A -0.12295 78A -> 84A 0.10795 79A -> 82A 0.33312 80A -> 81A 0.75738 77B -> 80B 0.11808 79B -> 80B 0.41348 Excited State 18: ?Spin -A 3.2299 eV 383.87 nm f=0.0192 72A -> 81A 0.12074 72A -> 84A -0.10741 78A -> 82A -0.18212 79A -> 84A -0.13469 79A -> 88A 0.19600 80A -> 87A 0.15958 70B -> 81B 0.10367 71B -> 81B 0.11158 72B -> 80B -0.19123 72B -> 81B -0.11306 72B -> 82B 0.13030 73B -> 80B -0.11416 74B -> 80B -0.11042 77B -> 80B 0.32768 77B -> 81B 0.38525 77B -> 88B 0.12563 78B -> 82B 0.18706 78B -> 86B 0.17288 78B -> 88B -0.11963 79B -> 81B 0.24944 79B -> 82B -0.17270 79B -> 85B -0.18169 79B -> 86B 0.12946 Excited State 19: ?Spin -A 3.2398 eV 382.69 nm f=0.0147 72A -> 82A 0.12389 73A -> 81A -0.10281 78A -> 82A 0.11903 78A -> 84A 0.10340 79A -> 87A 0.11521 79A -> 89A 0.15421 80A -> 87A -0.12167 80A -> 89A -0.10745 72B -> 80B 0.12312 72B -> 81B -0.17366 73B -> 80B -0.17653 74B -> 81B -0.13020 77B -> 80B 0.50294 77B -> 81B -0.25407 77B -> 82B -0.14253 77B -> 88B 0.16306 78B -> 82B -0.14616 78B -> 87B 0.16106 79B -> 81B -0.14468 79B -> 82B -0.24667 79B -> 85B 0.12742 79B -> 87B -0.17628 Excited State 20: ?Spin -A 3.4326 eV 361.20 nm f=0.0014 72A -> 82A -0.10735 79A -> 87A -0.15700 79A -> 89A -0.10416 80A -> 88A -0.11410 70B -> 80B -0.13267 72B -> 81B 0.12469 74B -> 81B 0.20823 77B -> 80B 0.61833 77B -> 82B 0.17536 78B -> 81B 0.40640 78B -> 85B 0.19006 78B -> 86B -0.12993 78B -> 87B -0.11569 79B -> 80B -0.10690 79B -> 86B -0.10169 79B -> 87B 0.13859 Excited State 21: ?Spin -A 3.5670 eV 347.59 nm f=0.0859 73A -> 82A 0.11670 73A -> 87A -0.17205 78A -> 87A 0.11712 79A -> 81A 0.32720 79A -> 88A -0.11234 80A -> 82A -0.10986 80A -> 87A 0.11425 80A -> 88A -0.10211 80A -> 89A -0.19441 73B -> 85B -0.21809 74B -> 80B 0.32998 77B -> 81B 0.30366 78B -> 80B 0.37519 78B -> 88B 0.16627 79B -> 81B 0.25140 79B -> 85B -0.15655 79B -> 86B -0.19618 79B -> 87B -0.17508 Excited State 22: ?Spin -A 3.6857 eV 336.39 nm f=0.1882 73A -> 87A 0.12118 78A -> 87A -0.13063 79A -> 81A 0.52873 79A -> 88A 0.10530 80A -> 82A 0.28670 80A -> 87A -0.19463 80A -> 89A 0.17719 73B -> 81B -0.14429 73B -> 85B 0.16619 77B -> 81B 0.12079 77B -> 85B 0.10557 78B -> 80B 0.22519 78B -> 82B -0.31974 79B -> 85B 0.28318 79B -> 86B 0.19073 79B -> 87B 0.16074 Excited State 23: ?Spin -A 3.7623 eV 329.55 nm f=0.0612 78A -> 81A -0.16644 79A -> 82A 0.24921 79A -> 87A 0.13663 80A -> 84A -0.24356 74B -> 81B 0.23815 75B -> 80B 0.47383 78B -> 81B 0.49316 78B -> 86B 0.11256 79B -> 80B -0.26613 79B -> 82B 0.23823 79B -> 87B -0.10601 Excited State 24: ?Spin -A 3.8228 eV 324.33 nm f=0.0957 73A -> 82A -0.10867 79A -> 81A -0.35845 79A -> 84A 0.20433 79A -> 88A -0.10638 80A -> 82A -0.22293 80A -> 87A -0.26312 73B -> 81B -0.12950 73B -> 86B 0.11319 74B -> 80B 0.15025 77B -> 81B 0.52572 78B -> 80B -0.11937 78B -> 87B 0.10959 79B -> 81B 0.14887 79B -> 85B 0.36622 Excited State 25: ?Spin -A 3.9198 eV 316.30 nm f=0.1139 76A -> 81A -0.21086 78A -> 81A 0.42500 79A -> 82A -0.18418 73B -> 80B -0.10693 74B -> 81B -0.17525 75B -> 80B 0.49690 77B -> 80B 0.13641 77B -> 82B 0.26815 78B -> 81B -0.29482 78B -> 85B -0.12556 79B -> 82B 0.37816 Excited State 26: ?Spin -A 3.9626 eV 312.88 nm f=0.0039 76A -> 81A 0.14789 77A -> 81A -0.26410 78A -> 81A 0.49723 79A -> 87A 0.11413 80A -> 81A -0.20743 73B -> 80B -0.16140 74B -> 81B 0.17952 75B -> 80B -0.50437 78B -> 81B 0.16950 78B -> 85B -0.14719 79B -> 82B 0.29742 Excited State 27: ?Spin -A 3.9927 eV 310.53 nm f=0.1570 75A -> 81A -0.16909 79A -> 81A -0.11670 79A -> 84A -0.31912 80A -> 82A 0.44620 74B -> 80B -0.11143 75B -> 81B -0.34973 77B -> 81B -0.17342 78B -> 82B 0.15642 79B -> 81B 0.54950 Excited State 28: ?Spin -A 4.0440 eV 306.59 nm f=0.0002 76A -> 81A 0.40704 77A -> 81A -0.32494 78A -> 81A 0.38130 79A -> 82A 0.26455 80A -> 81A -0.20568 75B -> 80B 0.39990 77B -> 82B -0.12226 79B -> 80B 0.13532 79B -> 82B -0.38737 Excited State 29: ?Spin -A 4.1657 eV 297.63 nm f=0.0213 75A -> 81A 0.18968 79A -> 81A 0.42368 79A -> 84A 0.25300 80A -> 82A -0.34954 80A -> 87A -0.10593 74B -> 80B -0.14123 74B -> 82B 0.19946 75B -> 81B -0.19542 77B -> 81B -0.22131 78B -> 82B 0.57942 79B -> 81B 0.14883 79B -> 85B 0.13029 Excited State 30: ?Spin -A 4.2825 eV 289.51 nm f=0.0934 73A -> 81A 0.18987 76A -> 81A -0.19704 79A -> 82A 0.32660 80A -> 84A -0.42918 74B -> 81B -0.20186 75B -> 80B -0.19575 77B -> 82B 0.51268 78B -> 85B 0.10020 78B -> 86B 0.10898 79B -> 80B -0.13751 79B -> 82B -0.28146 Excited State 31: ?Spin -A 4.3485 eV 285.12 nm f=0.0479 73A -> 81A -0.29136 74A -> 81A 0.15479 76A -> 81A 0.55158 77A -> 81A -0.13579 78A -> 81A -0.40001 73B -> 80B -0.30129 73B -> 82B -0.14178 74B -> 81B -0.16122 77B -> 82B 0.40212 78B -> 85B -0.11462 Excited State 32: ?Spin -A 4.4116 eV 281.04 nm f=0.1436 79A -> 81A -0.13652 80A -> 82A -0.16167 72B -> 82B 0.11252 73B -> 81B 0.18711 74B -> 80B 0.61523 75B -> 81B -0.51344 77B -> 81B -0.27407 78B -> 86B 0.11737 78B -> 87B -0.12333 79B -> 86B 0.11685 79B -> 87B 0.11148 Excited State 33: ?Spin -A 4.4495 eV 278.65 nm f=0.0086 62A -> 83A -0.20334 76A -> 83A -0.30549 76A -> 85A -0.10747 77A -> 83A 0.30383 77A -> 85A 0.10435 78A -> 83A -0.41889 78A -> 85A -0.14331 80A -> 83A 0.65696 80A -> 85A 0.19630 79B -> 83B -0.10128 Excited State 34: ?Spin -A 4.5300 eV 273.69 nm f=0.0016 70A -> 83A -0.21124 71A -> 83A 0.45977 71A -> 85A 0.10526 73A -> 83A -0.11477 76A -> 81A -0.13288 76A -> 83A 0.13941 80A -> 84A -0.19080 70B -> 83B 0.28221 71B -> 83B -0.42798 71B -> 84B -0.10327 73B -> 80B -0.20344 73B -> 83B -0.12309 75B -> 81B 0.17227 76B -> 83B -0.22748 77B -> 82B -0.18155 77B -> 83B 0.17770 Excited State 35: ?Spin -A 4.5333 eV 273.50 nm f=0.0081 70A -> 83A -0.11649 71A -> 83A 0.23950 74A -> 81A -0.14418 76A -> 81A 0.24913 77A -> 81A -0.12268 79A -> 82A -0.10932 79A -> 89A 0.11766 80A -> 84A 0.36865 70B -> 83B 0.14636 71B -> 83B -0.23289 73B -> 80B 0.39712 77B -> 82B 0.31822 77B -> 83B 0.12262 78B -> 85B 0.10233 78B -> 86B 0.15030 78B -> 87B 0.12662 79B -> 82B 0.10123 Excited State 36: ?Spin -A 4.5356 eV 273.36 nm f=0.0086 71A -> 83A -0.13011 78A -> 82A -0.20362 71B -> 83B 0.13101 73B -> 81B 0.12099 74B -> 80B 0.33537 74B -> 82B 0.14890 75B -> 81B 0.68280 77B -> 81B -0.27159 78B -> 82B 0.11104 79B -> 81B 0.25342 79B -> 85B 0.12868 Excited State 37: ?Spin -A 4.6568 eV 266.25 nm f=0.0030 75A -> 81A -0.12611 76A -> 82A 0.57999 77A -> 82A -0.30399 78A -> 82A 0.13390 79A -> 84A -0.34633 80A -> 82A -0.47137 74B -> 80B -0.19089 74B -> 82B -0.13741 77B -> 81B -0.11816 78B -> 82B -0.19596 Excited State 38: ?Spin -A 4.7057 eV 263.48 nm f=0.0215 72A -> 84A 0.10480 77A -> 82A -0.29046 78A -> 82A 0.68911 79A -> 84A -0.10255 79A -> 88A 0.10560 74B -> 80B 0.32040 75B -> 81B 0.14882 77B -> 81B 0.14290 78B -> 80B -0.13857 78B -> 82B 0.18074 79B -> 81B 0.14399 79B -> 85B -0.10204 79B -> 86B 0.10409 Excited State 39: ?Spin -A 4.7434 eV 261.38 nm f=0.1309 76A -> 83A 0.21413 77A -> 83A 0.57028 78A -> 83A 0.27967 80A -> 84A -0.13131 76B -> 83B 0.63633 77B -> 83B 0.17089 78B -> 83B -0.10233 Excited State 40: ?Spin -A 4.7913 eV 258.77 nm f=0.0885 74A -> 81A 0.24952 75A -> 82A 0.20747 76A -> 81A -0.26586 76A -> 84A -0.13435 77A -> 81A 0.15825 77A -> 83A 0.12113 78A -> 84A 0.18664 79A -> 82A 0.39469 80A -> 81A -0.23702 80A -> 84A 0.39213 73B -> 82B -0.17285 74B -> 81B 0.10996 76B -> 83B 0.12783 77B -> 82B 0.33533 79B -> 87B 0.10675 Excited State 41: ?Spin -A 4.8161 eV 257.44 nm f=0.0021 74B -> 83B 0.16199 78B -> 83B 0.72937 78B -> 84B 0.15199 79B -> 83B 0.59779 79B -> 84B 0.10968 Excited State 42: ?Spin -A 4.8848 eV 253.82 nm f=0.0107 75A -> 82A -0.16943 78A -> 84A 0.20146 79A -> 82A -0.31230 80A -> 84A -0.17629 73B -> 82B -0.19311 74B -> 81B 0.41394 75B -> 82B 0.32679 76B -> 80B -0.10333 77B -> 82B 0.18619 78B -> 81B -0.10460 78B -> 83B -0.26486 79B -> 80B 0.11544 79B -> 82B -0.19215 79B -> 83B 0.38881 Excited State 43: ?Spin -A 4.9034 eV 252.85 nm f=0.0020 75A -> 82A 0.10079 78A -> 84A -0.16400 79A -> 82A 0.20401 79A -> 92A 0.11231 80A -> 84A 0.14640 80A -> 91A -0.15123 73B -> 82B 0.10196 74B -> 81B -0.21620 74B -> 83B -0.13954 75B -> 82B -0.18092 77B -> 82B -0.11207 78B -> 83B -0.44457 78B -> 91B -0.16646 79B -> 83B 0.49433 79B -> 89B 0.23849 79B -> 92B -0.14318 Excited State 44: ?Spin -A 4.9161 eV 252.20 nm f=0.0003 73A -> 90A -0.10928 75A -> 92A -0.11435 79A -> 92A 0.20766 80A -> 90A -0.11770 80A -> 91A -0.26273 73B -> 90B 0.16123 74B -> 91B 0.15762 78B -> 83B 0.26034 78B -> 91B -0.30150 79B -> 83B -0.38058 79B -> 89B 0.41251 79B -> 92B -0.25107 79B -> 96B -0.11702 Excited State 45: ?Spin -A 4.9429 eV 250.83 nm f=0.0003 76A -> 84A -0.18534 77A -> 84A 0.21536 78A -> 84A -0.34103 79A -> 82A 0.17290 79A -> 90A 0.12602 80A -> 84A 0.25459 80A -> 92A -0.11808 74B -> 81B 0.26296 75B -> 82B 0.29452 76B -> 80B 0.31769 78B -> 81B -0.11295 78B -> 89B -0.16239 78B -> 92B 0.10493 79B -> 86B 0.10087 79B -> 87B -0.13403 79B -> 91B 0.21632 Excited State 46: ?Spin -A 4.9572 eV 250.11 nm f=0.0014 73A -> 92A -0.12032 75A -> 90A -0.11773 76A -> 92A -0.12585 78A -> 84A 0.17029 79A -> 90A 0.22568 79A -> 91A 0.11453 80A -> 92A -0.23016 73B -> 91B -0.13815 74B -> 81B -0.25281 74B -> 89B 0.15375 75B -> 82B -0.13658 76B -> 80B -0.22267 77B -> 91B -0.10648 78B -> 89B -0.29674 78B -> 90B 0.16201 78B -> 92B 0.18853 79B -> 88B 0.16437 79B -> 91B 0.41226 79B ->101B 0.10519 Excited State 47: ?Spin -A 4.9904 eV 248.44 nm f=0.0020 77A -> 84A -0.14267 78A -> 84A 0.27676 75B -> 82B -0.10607 76B -> 80B 0.87306 Excited State 48: ?Spin -A 5.0582 eV 245.11 nm f=0.0018 73A -> 91A 0.19675 78A -> 91A -0.14541 79A -> 92A -0.16119 80A -> 89A 0.11831 80A -> 90A 0.20849 80A -> 91A -0.25018 80A -> 98A 0.12327 80A ->100A -0.13144 73B -> 89B 0.19682 73B -> 90B 0.14597 73B -> 92B -0.14203 74B -> 91B -0.12329 77B -> 89B 0.11404 78B -> 91B 0.24283 79B -> 86B 0.11911 79B -> 87B 0.10032 79B -> 90B 0.47964 79B -> 98B -0.14681 79B ->100B 0.18611 Excited State 49: ?Spin -A 5.0882 eV 243.67 nm f=0.0779 72A -> 81A 0.11373 75A -> 81A 0.42665 75A -> 84A -0.22304 76A -> 82A -0.39072 78A -> 82A 0.22859 79A -> 84A -0.38021 79A -> 86A 0.12529 80A -> 82A -0.13227 72B -> 80B -0.16479 76B -> 80B 0.13796 78B -> 82B -0.14476 79B -> 86B -0.12482 79B -> 90B 0.14290 Excited State 50: ?Spin -A 5.1045 eV 242.89 nm f=0.0066 73A -> 81A -0.13031 74A -> 81A -0.11979 75A -> 82A 0.15559 73B -> 82B 0.13272 74B -> 81B -0.30418 75B -> 82B 0.79892 78B -> 81B 0.13440 78B -> 85B -0.10023 79B -> 80B -0.11205 79B -> 82B 0.13569 79B -> 88B 0.13927 Excited State 51: ?Spin -A 5.1214 eV 242.09 nm f=0.0366 73A -> 81A 0.20935 74A -> 81A 0.84398 80A -> 86A -0.13587 73B -> 80B 0.18687 73B -> 82B 0.13312 74B -> 81B -0.14374 75B -> 82B 0.13651 77B -> 82B -0.10188 Excited State 52: ?Spin -A 5.2175 eV 237.63 nm f=0.0038 76A -> 81A 0.40282 77A -> 81A 0.81873 78A -> 81A 0.30622 Excited State 53: ?Spin -A 5.2429 eV 236.48 nm f=0.0205 71A -> 83A -0.21273 73B -> 83B -0.11121 76B -> 83B -0.16066 76B -> 84B -0.11566 77B -> 83B 0.86302 77B -> 84B 0.18867 Excited State 54: ?Spin -A 5.2799 eV 234.82 nm f=0.0569 73A -> 81A -0.10175 74A -> 82A -0.10722 77A -> 82A -0.11803 77A -> 84A 0.13551 78A -> 82A 0.24848 78A -> 84A -0.31498 79A -> 84A 0.34765 80A -> 82A 0.16728 80A -> 87A -0.13748 69B -> 80B -0.10168 70B -> 81B 0.16456 71B -> 80B 0.11083 71B -> 81B 0.17673 72B -> 80B -0.22617 72B -> 81B -0.14806 72B -> 82B 0.15536 73B -> 80B 0.17218 73B -> 81B 0.16389 74B -> 82B -0.17528 76B -> 80B 0.10808 76B -> 81B -0.13393 77B -> 83B -0.15494 79B -> 86B -0.16142 Excited State 55: ?Spin -A 5.3055 eV 233.69 nm f=0.0657 73A -> 81A 0.18665 77A -> 84A -0.18170 78A -> 82A 0.15371 78A -> 84A 0.42457 79A -> 83A -0.10316 79A -> 84A 0.27317 80A -> 82A 0.11838 80A -> 88A 0.10110 69B -> 81B 0.10228 70B -> 80B -0.12025 70B -> 81B 0.10901 70B -> 82B 0.10841 71B -> 80B -0.14396 71B -> 81B 0.10921 72B -> 80B -0.16626 72B -> 81B 0.21757 72B -> 82B 0.11778 73B -> 80B -0.28489 73B -> 81B 0.10589 74B -> 82B -0.12125 79B -> 82B 0.12062 79B -> 87B -0.16486 Excited State 56: ?Spin -A 5.3326 eV 232.50 nm f=0.0131 75A -> 82A -0.10661 76A -> 84A -0.19407 76A -> 94A -0.16609 76A -> 97A 0.14269 77A -> 94A -0.42745 77A -> 97A 0.35295 78A -> 94A -0.19263 78A -> 97A 0.15576 76B -> 94B 0.53084 76B -> 97B -0.36202 Excited State 57: ?Spin -A 5.3382 eV 232.26 nm f=0.1154 73A -> 81A -0.14014 74A -> 81A 0.10417 75A -> 82A 0.31720 76A -> 82A -0.11898 76A -> 84A 0.59617 77A -> 84A -0.21848 77A -> 94A -0.12567 77A -> 97A 0.10423 78A -> 84A -0.12850 79A -> 82A 0.17782 79A -> 83A -0.17808 80A -> 86A 0.13078 74B -> 81B 0.23272 74B -> 82B -0.20592 76B -> 94B 0.15821 76B -> 97B -0.10677 78B -> 81B -0.10747 Excited State 58: ?Spin -A 5.3566 eV 231.46 nm f=0.0174 73A -> 82A -0.23503 74A -> 82A -0.10504 75A -> 81A 0.20119 76A -> 82A 0.33377 76A -> 84A 0.19385 77A -> 82A -0.16692 79A -> 83A -0.19164 80A -> 82A 0.16990 80A -> 89A -0.14694 73B -> 81B -0.26340 74B -> 80B 0.10314 74B -> 82B 0.54036 79B -> 81B -0.12061 Excited State 59: ?Spin -A 5.3766 eV 230.60 nm f=0.0050 75A -> 82A 0.10780 75A -> 83A 0.23140 76A -> 84A 0.19349 79A -> 83A 0.88255 79A -> 84A 0.14735 79A -> 85A 0.18434 Excited State 60: ?Spin -A 5.4148 eV 228.97 nm f=0.0345 73A -> 82A -0.18853 75A -> 81A 0.63765 76A -> 82A 0.25012 78A -> 82A -0.16313 79A -> 84A 0.11454 80A -> 82A 0.11234 70B -> 81B -0.10401 71B -> 81B -0.10717 74B -> 80B 0.11045 74B -> 82B -0.44857 79B -> 81B 0.12582 79B -> 85B -0.12324 Excited State 61: ?Spin -A 5.4606 eV 227.05 nm f=0.0042 74A -> 86A 0.15401 75A -> 82A -0.16774 76A -> 86A 0.23567 77A -> 86A -0.15960 78A -> 86A 0.12265 80A -> 86A 0.64259 73B -> 80B 0.12261 75B -> 88B -0.10246 79B -> 86B -0.12432 79B -> 87B 0.12751 79B -> 88B -0.42480 Excited State 62: ?Spin -A 5.5379 eV 223.88 nm f=0.0012 73A -> 81A 0.55165 73A -> 84A 0.12792 76A -> 84A 0.11211 78A -> 84A -0.22103 79A -> 87A -0.13165 80A -> 81A 0.11960 71B -> 80B 0.10444 72B -> 81B -0.18181 73B -> 80B -0.46288 78B -> 85B 0.11326 78B -> 86B 0.10230 78B -> 87B 0.10475 79B -> 87B 0.10604 Excited State 63: ?Spin -A 5.5743 eV 222.42 nm f=0.0002 74A -> 83A -0.11401 76A -> 83A -0.17368 77A -> 83A -0.22839 77A -> 85A -0.23079 78A -> 83A 0.66202 78A -> 85A 0.10632 80A -> 83A 0.51394 70B -> 83B 0.10800 71B -> 83B -0.16730 76B -> 84B -0.16830 Excited State 64: ?Spin -A 5.6200 eV 220.61 nm f=0.0683 74A -> 82A -0.13823 75A -> 81A 0.16987 75A -> 84A 0.19150 78A -> 87A 0.10519 80A -> 87A 0.49703 80A -> 89A -0.17753 80A -> 91A 0.19290 73B -> 81B 0.10410 76B -> 81B -0.22606 77B -> 86B 0.11695 78B -> 86B -0.11549 78B -> 87B 0.11133 79B -> 85B 0.47429 79B -> 86B 0.14271 79B -> 89B 0.11660 Excited State 65: ?Spin -A 5.6330 eV 220.10 nm f=0.0038 73A -> 81A 0.17065 73A -> 84A -0.11035 75A -> 82A -0.18708 76A -> 84A 0.14010 78A -> 84A -0.10041 79A -> 90A -0.10942 80A -> 86A 0.33942 80A -> 92A 0.12137 73B -> 82B -0.13570 75B -> 88B 0.14505 76B -> 81B -0.24400 78B -> 85B -0.19616 79B -> 86B 0.25318 79B -> 87B -0.29054 79B -> 88B 0.46977 Excited State 66: ?Spin -A 5.6726 eV 218.57 nm f=0.0395 71A -> 83A 0.13275 76A -> 85A 0.14722 77A -> 83A -0.13859 77A -> 85A 0.29792 78A -> 83A 0.10602 78A -> 85A 0.20996 80A -> 83A 0.19585 80A -> 86A 0.14111 80A -> 88A -0.10049 70B -> 83B -0.10245 71B -> 83B 0.14670 76B -> 81B 0.58658 76B -> 84B 0.37217 77B -> 84B 0.12290 79B -> 88B 0.20507 Excited State 67: ?Spin -A 5.6854 eV 218.07 nm f=0.0696 71A -> 83A 0.14670 76A -> 85A 0.15427 77A -> 83A -0.13340 77A -> 85A 0.31844 78A -> 85A 0.21533 80A -> 83A 0.19394 80A -> 86A -0.10386 80A -> 87A -0.10316 70B -> 83B -0.11244 71B -> 83B 0.16355 76B -> 81B -0.57033 76B -> 84B 0.40202 77B -> 84B 0.13466 79B -> 85B -0.10173 79B -> 88B -0.13922 Excited State 68: ?Spin -A 5.7153 eV 216.93 nm f=0.0460 73A -> 81A 0.29907 73A -> 84A -0.21025 74A -> 81A -0.13412 75A -> 82A -0.16317 76A -> 84A 0.25858 76A -> 86A -0.13309 77A -> 84A -0.13403 80A -> 84A 0.12268 80A -> 86A -0.23798 80A -> 88A 0.17546 80A -> 89A -0.12280 69B -> 81B -0.11839 71B -> 80B 0.10749 73B -> 80B 0.10604 73B -> 82B -0.18857 74B -> 81B -0.17839 76B -> 81B 0.34164 77B -> 87B -0.10253 78B -> 85B -0.25231 78B -> 86B -0.18700 78B -> 87B -0.15294 79B -> 88B -0.26499 Excited State 69: ?Spin -A 5.7958 eV 213.92 nm f=0.0100 73A -> 82A -0.13883 73A -> 90A 0.10374 74A -> 82A -0.12964 75A -> 81A -0.15201 75A -> 84A -0.17212 76A -> 83A -0.10644 79A -> 86A 0.10681 79A -> 88A -0.16243 79A -> 92A -0.22476 80A -> 87A -0.14491 80A -> 88A -0.19297 80A -> 89A -0.18739 80A -> 90A 0.15095 80A -> 91A 0.27315 66B -> 81B -0.12463 69B -> 80B 0.13978 69B -> 82B -0.11629 71B -> 81B -0.10123 73B -> 81B -0.10185 74B -> 82B -0.20151 76B -> 81B -0.15435 77B -> 85B 0.12937 77B -> 86B -0.10159 78B -> 85B -0.15351 78B -> 86B 0.16702 78B -> 87B -0.11308 78B -> 88B -0.15707 78B -> 91B -0.14631 79B -> 86B 0.11628 79B -> 89B 0.29889 Excited State 70: ?Spin -A 5.8216 eV 212.97 nm f=0.0332 73A -> 81A -0.19675 73A -> 84A -0.12063 74A -> 82A -0.15297 75A -> 82A -0.10029 79A -> 87A 0.18095 79A -> 89A 0.17417 80A -> 88A 0.18918 80A -> 89A -0.22262 66B -> 80B 0.10934 69B -> 81B -0.17820 71B -> 80B 0.14774 74B -> 82B -0.11114 78B -> 85B 0.60988 78B -> 87B -0.13583 79B -> 82B 0.10982 79B -> 87B 0.15072 79B -> 88B 0.13855 Excited State 71: ?Spin -A 5.8371 eV 212.41 nm f=0.0348 73A -> 82A 0.15761 74A -> 82A 0.53125 75A -> 84A 0.12487 75A -> 92A 0.10836 76A -> 83A 0.23572 79A -> 92A -0.26623 80A -> 83A 0.12365 80A -> 90A 0.20760 80A -> 91A 0.17413 80A -> 92A 0.10314 74B -> 82B 0.13783 75B -> 83B 0.11491 78B -> 85B 0.15066 78B -> 91B -0.17314 79B -> 85B -0.14843 79B -> 89B 0.24412 Excited State 72: ?Spin -A 5.8480 eV 212.01 nm f=0.0435 71A -> 83A -0.11290 73A -> 83A -0.13127 74A -> 82A -0.21662 76A -> 83A 0.60535 76A -> 85A 0.17047 77A -> 83A -0.11255 77A -> 85A -0.22331 78A -> 83A -0.21927 80A -> 83A 0.33484 80A -> 85A -0.14925 73B -> 81B -0.14043 74B -> 82B -0.12804 75B -> 83B 0.22600 76B -> 84B -0.14864 Excited State 73: ?Spin -A 5.8670 eV 211.32 nm f=0.0072 74A -> 82A 0.54806 75A -> 81A -0.13319 75A -> 84A 0.11243 79A -> 84A 0.11154 79A -> 86A -0.15251 79A -> 92A 0.14781 80A -> 88A -0.10164 80A -> 89A -0.15155 80A -> 90A -0.13955 69B -> 80B 0.10215 72B -> 80B -0.22404 73B -> 81B -0.40106 74B -> 82B -0.15830 79B -> 90B 0.14117 Excited State 74: ?Spin -A 5.8723 eV 211.13 nm f=0.0094 73A -> 92A 0.15209 75A -> 90A 0.14152 76A -> 92A 0.17572 79A -> 88A 0.11002 79A -> 90A -0.36594 79A -> 91A -0.17702 79A -> 92A -0.10682 79A -> 98A -0.11385 80A -> 92A 0.41266 75B -> 83B -0.18895 77B -> 91B -0.11113 78B -> 85B -0.13501 78B -> 89B -0.27102 78B -> 90B 0.14256 78B -> 92B 0.16801 79B -> 86B -0.14287 79B -> 88B -0.14207 79B -> 91B 0.31926 Excited State 75: ?Spin -A 5.8733 eV 211.10 nm f=0.0038 76A -> 83A -0.23135 80A -> 83A -0.10716 75B -> 83B 0.88186 75B -> 84B 0.24031 79B -> 83B 0.10890 Excited State 76: ?Spin -A 5.9096 eV 209.80 nm f=0.0238 73A -> 91A -0.11501 74A -> 82A 0.13869 75A -> 84A -0.10656 79A -> 88A -0.18061 79A -> 89A 0.16061 79A -> 90A -0.14085 79A -> 92A 0.16142 80A -> 87A -0.16264 80A -> 89A -0.27158 80A -> 90A -0.22632 80A -> 91A 0.12108 66B -> 81B 0.15891 67B -> 82B -0.10626 69B -> 80B -0.22976 69B -> 82B 0.11311 72B -> 80B 0.16503 73B -> 81B 0.21540 78B -> 87B -0.16251 78B -> 91B 0.13419 79B -> 86B 0.19870 79B -> 87B 0.27792 79B -> 90B 0.23581 Excited State 77: ?Spin -A 5.9458 eV 208.52 nm f=0.0917 72A -> 82A 0.12732 73A -> 81A 0.12841 76A -> 88A 0.10461 79A -> 87A 0.25870 79A -> 88A 0.14612 79A -> 89A 0.16920 80A -> 88A 0.22015 80A -> 89A -0.11242 66B -> 80B -0.24473 66B -> 82B 0.16798 69B -> 81B 0.33315 71B -> 80B -0.18680 73B -> 82B 0.17405 76B -> 82B -0.10350 78B -> 86B -0.26082 78B -> 87B -0.16100 78B ->103B 0.11479 79B -> 86B -0.17544 79B -> 87B 0.18289 79B -> 88B 0.22712 Excited State 78: ?Spin -A 5.9739 eV 207.54 nm f=0.0029 68A -> 81A 0.10261 73A -> 82A 0.10975 75A -> 86A -0.33113 79A -> 84A 0.11471 79A -> 86A 0.39424 80A -> 85A -0.18824 66B -> 81B -0.15840 67B -> 80B 0.13233 67B -> 82B 0.12069 69B -> 80B 0.25824 72B -> 80B -0.12913 74B -> 88B 0.15283 77B ->103B -0.14632 78B -> 88B -0.23796 78B -> 91B 0.10531 79B -> 86B 0.13862 79B -> 89B -0.21152 Excited State 79: ?Spin -A 5.9994 eV 206.66 nm f=0.0007 68A -> 81A 0.20483 72A -> 81A 0.10938 72A -> 84A 0.10049 73A -> 82A -0.10987 74A -> 82A -0.28565 78A -> 87A 0.11717 79A -> 81A 0.11691 79A -> 86A -0.10038 79A -> 88A -0.15003 80A -> 85A 0.12256 66B -> 81B 0.11311 67B -> 80B 0.35630 67B -> 82B 0.15037 69B -> 82B 0.15863 72B -> 80B -0.31444 72B -> 82B -0.11261 73B -> 81B -0.12889 77B -> 85B -0.23610 78B -> 80B -0.10223 79B -> 84B -0.10831 79B -> 85B -0.10638 79B -> 86B 0.18326 79B -> 87B 0.17580 79B -> 89B -0.13063 79B -> 92B -0.18504 Excited State 80: ?Spin -A 6.0036 eV 206.52 nm f=0.0018 62A -> 85A -0.16158 75A -> 86A -0.10211 76A -> 83A 0.30469 76A -> 85A -0.18594 77A -> 83A -0.17377 77A -> 85A 0.17624 78A -> 83A 0.13628 78A -> 85A -0.32606 79A -> 86A 0.11886 80A -> 85A 0.62582 78B -> 84B 0.15842 79B -> 84B -0.27765 Excited State 81: ?Spin -A 6.0326 eV 205.53 nm f=0.0055 79A ->101A -0.10707 79A ->103A -0.10416 80A -> 85A 0.10936 74B -> 92B 0.13542 74B ->102B -0.15552 74B ->103B 0.43891 78B -> 84B -0.17987 78B -> 90B -0.10026 78B -> 92B 0.25705 78B ->102B -0.20053 78B ->103B 0.51545 78B ->105B -0.11099 79B -> 84B 0.21344 Excited State 82: ?Spin -A 6.0388 eV 205.31 nm f=0.0050 73A -> 91A -0.10146 80A -> 85A 0.15305 80A -> 89A 0.11418 80A -> 90A -0.13983 80A -> 91A 0.23690 67B -> 80B 0.10530 74B ->103B -0.14087 77B -> 85B -0.11908 78B -> 84B -0.33143 78B -> 91B 0.10079 78B ->103B -0.16717 79B -> 84B 0.46163 79B -> 85B -0.13404 79B -> 89B 0.26750 79B -> 90B 0.22905 79B -> 92B 0.22001 Excited State 83: ?Spin -A 6.0479 eV 205.00 nm f=0.0024 76A -> 83A -0.10112 78A -> 85A 0.12180 80A -> 85A -0.21727 80A -> 89A 0.13417 80A -> 90A -0.12480 80A -> 91A 0.22090 77B -> 85B -0.10044 78B -> 83B -0.10097 78B -> 84B 0.37846 78B -> 91B 0.10000 79B -> 84B -0.47738 79B -> 85B -0.12017 79B -> 87B -0.11040 79B -> 89B 0.27508 79B -> 90B 0.21583 79B -> 92B 0.21690 Excited State 84: ?Spin -A 6.0880 eV 203.66 nm f=0.0332 72A -> 82A -0.13993 73A -> 81A 0.13102 73A -> 84A 0.27627 75A -> 82A 0.42561 76A -> 82A -0.16019 76A -> 84A -0.15356 77A -> 82A -0.36023 78A -> 82A -0.17578 79A -> 88A 0.11991 80A -> 88A 0.12672 66B -> 80B 0.14481 66B -> 82B -0.10479 69B -> 81B -0.18795 78B -> 85B -0.13670 78B -> 86B -0.23907 78B -> 87B -0.13144 Excited State 85: ?Spin -A 6.1097 eV 202.93 nm f=0.0077 73A -> 82A 0.10193 73A -> 84A 0.14415 75A -> 82A 0.24000 75A -> 84A 0.18468 76A -> 82A 0.12474 77A -> 82A 0.30162 78A -> 82A 0.16428 79A -> 86A -0.12876 66B -> 81B -0.15092 67B -> 80B 0.12216 69B -> 80B 0.25587 69B -> 81B -0.10356 73B -> 81B 0.20894 73B ->103B -0.10873 74B -> 82B 0.14802 77B -> 92B 0.13290 77B ->102B -0.12388 77B ->103B 0.33426 78B -> 87B -0.16517 79B -> 92B 0.17344 Excited State 86: ?Spin -A 6.1179 eV 202.66 nm f=0.0048 73A -> 84A 0.10004 75A -> 82A 0.16074 75A -> 84A 0.10684 75A -> 86A 0.15039 77A -> 82A 0.21625 78A -> 82A 0.11809 79A -> 86A -0.19969 67B -> 80B -0.13766 69B -> 82B -0.11087 73B ->103B 0.18480 77B -> 86B 0.10115 77B -> 92B -0.20542 77B -> 96B -0.10264 77B ->102B 0.20305 77B ->103B -0.54482 77B ->110B -0.10171 78B -> 88B 0.12168 79B -> 92B -0.19501 Excited State 87: ?Spin -A 6.1365 eV 202.04 nm f=0.0060 75A -> 82A 0.12438 75A -> 86A -0.11998 76A -> 82A 0.29343 77A -> 82A 0.55152 77A -> 84A 0.10384 78A -> 82A 0.19233 79A -> 86A 0.15887 66B -> 81B 0.20224 69B -> 80B -0.26982 69B -> 82B 0.12494 73B -> 81B -0.28473 76B -> 82B -0.17251 79B -> 92B -0.10935 Excited State 88: ?Spin -A 6.1435 eV 201.81 nm f=0.0228 78A -> 91A -0.10256 79A -> 86A 0.11447 79A -> 88A -0.14123 80A -> 89A -0.14289 80A -> 91A -0.30358 66B -> 81B 0.10652 76B -> 82B -0.11829 77B -> 92B -0.11461 77B ->103B -0.22255 78B -> 86B 0.14022 78B -> 87B -0.15351 79B -> 85B 0.11050 79B -> 89B 0.23776 79B -> 90B -0.18591 79B -> 92B 0.56341 79B -> 97B -0.10938 Excited State 89: ?Spin -A 6.1560 eV 201.40 nm f=0.0010 77A -> 82A 0.12982 73B -> 81B -0.14300 76B -> 82B 0.92931 Excited State 90: ?Spin -A 6.1805 eV 200.61 nm f=0.0010 71A -> 85A 0.20803 71B -> 84B -0.22458 74B -> 83B 0.13691 74B -> 84B 0.18689 77B -> 84B 0.28933 78B -> 83B -0.18495 78B -> 84B 0.62155 79B -> 84B 0.49145 Excited State 91: ?Spin -A 6.2161 eV 199.45 nm f=0.0091 71A -> 81A -0.13268 73A -> 84A 0.11969 74A -> 84A 0.71093 74A -> 86A -0.15110 77A -> 82A -0.11538 66B -> 80B -0.12959 69B -> 81B 0.18487 73B -> 82B -0.26787 74B -> 81B -0.12036 78B -> 85B 0.17695 79B -> 87B -0.11157 79B -> 88B -0.10491 Excited State 92: ?Spin -A 6.2186 eV 199.38 nm f=0.0007 70A -> 85A -0.18295 71A -> 85A 0.41344 73A -> 85A -0.11636 76A -> 85A 0.11094 78A -> 85A -0.13457 70B -> 84B 0.26926 71B -> 83B 0.10454 71B -> 84B -0.39909 73B -> 84B -0.15010 74B -> 83B -0.10456 74B -> 84B -0.11422 77B -> 83B -0.11211 77B -> 84B 0.39848 78B -> 83B 0.10947 78B -> 84B -0.33955 79B -> 84B -0.25409 Excited State 93: ?Spin -A 6.2500 eV 198.38 nm f=0.0154 68A -> 81A 0.30030 68A -> 84A 0.13226 73A -> 82A -0.11033 74A -> 82A 0.12132 75A -> 84A -0.21172 77A -> 94A 0.20345 77A -> 97A 0.25214 78A -> 89A -0.11140 78A -> 94A 0.10224 78A -> 97A 0.12687 79A -> 88A 0.12263 67B -> 80B 0.25994 67B -> 82B 0.12679 69B -> 82B 0.13082 72B -> 80B 0.25901 73B -> 81B 0.15289 76B -> 92B -0.14167 76B -> 94B -0.21341 76B -> 97B -0.27096 77B -> 86B -0.11609 77B -> 87B -0.10356 79B -> 85B 0.12240 Excited State 94: ?Spin -A 6.2581 eV 198.12 nm f=0.0082 68A -> 81A 0.19642 75A -> 84A -0.18978 76A -> 97A -0.12202 77A -> 94A -0.29087 77A -> 97A -0.36398 78A -> 94A -0.14634 78A -> 97A -0.17625 67B -> 80B 0.17064 72B -> 80B 0.16643 76B -> 89B 0.10036 76B -> 92B 0.20560 76B -> 94B 0.30287 76B -> 97B 0.38738 Excited State 95: ?Spin -A 6.2721 eV 197.67 nm f=0.0061 68A -> 81A 0.35305 68A -> 84A 0.17597 69A -> 81A 0.17120 72A -> 81A 0.32046 73A -> 82A 0.15857 75A -> 84A 0.31585 77A -> 82A -0.12198 79A -> 86A -0.15920 67B -> 80B -0.13580 69B -> 80B -0.11775 72B -> 80B 0.22852 74B -> 87B -0.10295 74B -> 88B 0.17072 77B -> 85B 0.22104 78B -> 88B -0.29063 79B -> 96B -0.14188 Excited State 96: ?Spin -A 6.2926 eV 197.03 nm f=0.0119 67A -> 81A 0.10544 74A -> 84A 0.46079 75A -> 82A -0.28326 79A -> 82A 0.10115 79A -> 87A -0.15463 80A -> 88A 0.10552 66B -> 80B 0.20713 66B -> 82B -0.13021 69B -> 81B -0.24219 73B -> 80B -0.10635 73B -> 82B 0.38249 74B -> 81B 0.12542 77B -> 86B -0.11594 77B -> 87B 0.11815 77B -> 88B 0.11283 78B -> 85B -0.24686 79B -> 86B -0.14408 79B -> 87B 0.14044 79B -> 88B 0.11228 Excited State 97: ?Spin -A 6.3174 eV 196.26 nm f=0.0281 67A -> 82A 0.17624 69A -> 81A 0.22317 69A -> 84A -0.17659 70A -> 82A -0.18362 71A -> 82A -0.16902 72A -> 81A 0.15597 73A -> 82A 0.25951 75A -> 86A -0.26249 76A -> 87A -0.11351 77A -> 82A -0.20863 77A -> 84A -0.14491 77A -> 87A 0.10108 78A -> 87A -0.12522 79A -> 86A 0.27463 72B -> 80B 0.10979 73B -> 81B -0.13096 74B -> 88B -0.24755 78B -> 86B 0.11924 78B -> 87B -0.14363 78B -> 88B 0.26779 79B -> 96B 0.16239 Excited State 98: ?Spin -A 6.3345 eV 195.73 nm f=0.0005 67A -> 82A -0.15265 68A -> 81A 0.43286 69A -> 84A 0.15509 71A -> 82A 0.10547 72A -> 81A 0.15110 75A -> 86A -0.12091 77A -> 87A -0.14518 78A -> 87A 0.27321 79A -> 86A 0.14014 80A -> 87A -0.10023 67B -> 80B -0.39517 67B -> 82B -0.18604 69B -> 80B -0.13167 69B -> 82B -0.13391 72B -> 80B -0.12677 77B -> 86B 0.15149 77B -> 87B 0.13256 78B -> 88B 0.20601 79B -> 96B 0.10228 Excited State 99: ?Spin -A 6.3539 eV 195.13 nm f=0.0017 67A -> 81A 0.20398 67A -> 84A -0.16785 68A -> 82A -0.11929 69A -> 82A 0.32283 70A -> 81A -0.20432 70A -> 84A 0.16720 71A -> 81A -0.29783 71A -> 84A 0.14091 72A -> 82A 0.12608 73A -> 81A 0.10164 73A -> 84A -0.16075 74A -> 84A -0.16322 75A -> 82A 0.14570 76A -> 84A -0.15358 77A -> 84A -0.12973 78A -> 84A -0.11791 78A -> 88A -0.13324 79A -> 87A 0.24831 79A -> 88A -0.11733 79A -> 89A -0.17968 70B -> 80B -0.10146 72B -> 81B 0.27205 78B -> 87B 0.10812 78B -> 90B 0.11388 Excited State 100: ?Spin -A 6.3862 eV 194.15 nm f=0.0003 76A -> 94A 0.19458 76A -> 97A -0.11950 77A -> 94A 0.52038 77A -> 97A -0.29928 78A -> 94A 0.24079 78A -> 97A -0.13297 76B -> 94B 0.60197 76B -> 97B -0.30669 77B -> 94B 0.10566 Leave Link 914 at Fri Sep 12 11:22:54 2008, MaxMem= 939524096 cpu: 1718.1 (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) 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) 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) 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) The electronic state is 2-A. Alpha occ. eigenvalues -- -1.95607 -1.92431 -1.87377 -1.85711 -1.77635 Alpha occ. eigenvalues -- -1.60857 -1.51252 -1.46007 -1.45413 -1.43168 Alpha occ. eigenvalues -- -1.39926 -1.35986 -1.35655 -1.29751 -1.25644 Alpha occ. eigenvalues -- -1.24645 -1.22019 -1.11761 -1.08915 -1.08423 Alpha occ. eigenvalues -- -1.02212 -1.01381 -1.01003 -0.99039 -0.97896 Alpha occ. eigenvalues -- -0.95693 -0.93393 -0.92905 -0.91037 -0.88198 Alpha occ. eigenvalues -- -0.86525 -0.86236 -0.83070 -0.82197 -0.81895 Alpha occ. eigenvalues -- -0.81641 -0.79393 -0.75435 -0.74214 -0.72877 Alpha occ. eigenvalues -- -0.71679 -0.70163 -0.68951 -0.68242 -0.67729 Alpha occ. eigenvalues -- -0.66750 -0.66006 -0.65334 -0.65017 -0.64530 Alpha occ. eigenvalues -- -0.63649 -0.63148 -0.62791 -0.62151 -0.61428 Alpha occ. eigenvalues -- -0.61304 -0.61211 -0.60074 -0.59096 -0.58650 Alpha occ. eigenvalues -- -0.58383 -0.57607 -0.57464 -0.56610 -0.56553 Alpha occ. eigenvalues -- -0.56272 -0.54751 -0.54399 -0.54033 -0.52303 Alpha occ. eigenvalues -- -0.49932 -0.49383 -0.46633 -0.46142 -0.45935 Alpha occ. eigenvalues -- -0.42410 -0.41871 -0.41520 -0.39917 -0.39045 Alpha virt. eigenvalues -- -0.12534 -0.09346 -0.08164 -0.07778 -0.04211 Alpha virt. eigenvalues -- -0.03900 -0.03141 -0.01746 -0.01640 -0.00127 Alpha virt. eigenvalues -- 0.00036 0.00113 0.01266 0.01877 0.02358 Alpha virt. eigenvalues -- 0.02617 0.02945 0.04334 0.04788 0.05910 Alpha virt. eigenvalues -- 0.06137 0.06202 0.06784 0.08005 0.08953 Alpha virt. eigenvalues -- 0.08992 0.09297 0.09394 0.09868 0.10111 Alpha virt. eigenvalues -- 0.10545 0.13497 0.13845 0.13970 0.14299 Alpha virt. eigenvalues -- 0.14602 0.14614 0.14764 0.15280 0.15518 Alpha virt. eigenvalues -- 0.15645 0.15655 0.15697 0.16535 0.16903 Alpha virt. eigenvalues -- 0.17197 0.19340 0.19904 0.21253 0.21452 Alpha virt. eigenvalues -- 0.22137 0.22216 0.23453 0.23576 0.24062 Alpha virt. eigenvalues -- 0.24479 0.24789 0.26259 0.26314 0.28057 Alpha virt. eigenvalues -- 0.29721 0.30045 0.30276 0.31361 0.32292 Alpha virt. eigenvalues -- 0.33680 0.33970 0.35238 0.36152 0.40413 Alpha virt. eigenvalues -- 0.41022 0.43128 Beta occ. eigenvalues -- -1.95549 -1.92225 -1.87570 -1.85802 -1.77645 Beta occ. eigenvalues -- -1.60786 -1.51260 -1.45917 -1.45384 -1.43119 Beta occ. eigenvalues -- -1.39741 -1.35965 -1.35552 -1.29514 -1.25452 Beta occ. eigenvalues -- -1.24621 -1.22175 -1.11774 -1.08867 -1.08420 Beta occ. eigenvalues -- -1.02166 -1.01351 -1.01135 -0.98994 -0.97818 Beta occ. eigenvalues -- -0.95488 -0.93253 -0.93015 -0.91034 -0.88195 Beta occ. eigenvalues -- -0.86589 -0.86167 -0.83031 -0.82242 -0.82116 Beta occ. eigenvalues -- -0.81684 -0.79225 -0.75395 -0.74185 -0.72769 Beta occ. eigenvalues -- -0.71612 -0.70151 -0.68879 -0.68202 -0.67522 Beta occ. eigenvalues -- -0.66736 -0.66056 -0.65313 -0.65055 -0.64441 Beta occ. eigenvalues -- -0.63722 -0.63236 -0.62717 -0.62193 -0.61404 Beta occ. eigenvalues -- -0.61041 -0.60895 -0.59889 -0.58828 -0.58690 Beta occ. eigenvalues -- -0.58312 -0.57437 -0.56769 -0.56455 -0.56305 Beta occ. eigenvalues -- -0.54739 -0.54309 -0.54059 -0.53415 -0.51550 Beta occ. eigenvalues -- -0.49638 -0.48694 -0.45816 -0.43887 -0.43350 Beta occ. eigenvalues -- -0.41952 -0.40245 -0.38006 -0.37465 Beta virt. eigenvalues -- -0.13388 -0.10958 -0.09025 -0.08179 -0.04116 Beta virt. eigenvalues -- -0.03135 -0.01990 -0.01874 -0.01125 -0.00554 Beta virt. eigenvalues -- -0.00168 0.00087 0.00636 0.01322 0.01888 Beta virt. eigenvalues -- 0.02314 0.02471 0.03198 0.04417 0.05029 Beta virt. eigenvalues -- 0.05868 0.06287 0.06517 0.07585 0.08004 Beta virt. eigenvalues -- 0.08864 0.08901 0.09316 0.09471 0.09953 Beta virt. eigenvalues -- 0.09958 0.10971 0.13504 0.13900 0.14071 Beta virt. eigenvalues -- 0.14455 0.14567 0.14729 0.14860 0.15457 Beta virt. eigenvalues -- 0.15529 0.15617 0.15638 0.15682 0.16539 Beta virt. eigenvalues -- 0.16914 0.17225 0.19367 0.20008 0.21256 Beta virt. eigenvalues -- 0.21455 0.22189 0.22233 0.23521 0.23706 Beta virt. eigenvalues -- 0.24158 0.24485 0.24795 0.26310 0.26391 Beta virt. eigenvalues -- 0.28069 0.29646 0.30042 0.30294 0.31343 Beta virt. eigenvalues -- 0.32292 0.33735 0.33950 0.35337 0.36201 Beta virt. eigenvalues -- 0.40455 0.41003 0.43094 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 Co -0.027235 2 O -0.365480 3 C -0.135360 4 N -0.267459 5 N -0.234258 6 N -0.237286 7 C 0.165828 8 C 0.225409 9 C -0.011631 10 H 0.030265 11 C 0.223215 12 C -0.012240 13 C -0.014040 14 H 0.044253 15 C -0.114417 16 C 0.226789 17 C -0.011770 18 C -0.019511 19 H 0.024600 20 C 0.074181 21 H 0.028507 22 C -0.020724 23 C -0.011947 24 H 0.036199 25 C 0.225135 26 C 0.168682 27 C -0.116573 28 C -0.013603 29 H 0.040842 30 N -0.264608 31 N -0.117816 32 C 0.032341 33 C 0.002252 34 C 0.205460 35 N -0.247211 36 H 0.085944 37 H 0.030834 38 H 0.036743 39 C 0.074470 40 H 0.029502 41 H 0.025036 42 H 0.044413 43 H 0.034521 44 H 0.040575 45 H 0.043288 46 H 0.046973 47 H 0.041721 48 H 0.045281 49 H 0.034837 50 H 0.039493 51 H 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0.000000 0.000000 0.000000 0.000000 0.000000 50 H 0.000000 -0.002427 0.000000 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 -0.002419 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 0.000427 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 0.000000 -0.001018 0.000000 54 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.001251 55 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 56 57 1 Co 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 N 0.000000 0.000000 0.000000 5 N 0.000000 0.000000 0.000000 6 N 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 29 H 0.000000 0.000000 0.000000 30 N 0.000000 0.000000 0.000000 31 N 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000000 34 C 0.000000 0.000000 0.000000 35 N 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 39 C 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 45 H 0.000000 0.000000 0.000000 46 H 0.000000 0.000000 0.000000 47 H 0.000000 0.000000 0.000000 48 H 0.000000 0.000000 0.000000 49 H 0.000000 0.000000 0.000000 50 H 0.000000 0.000000 0.000000 51 H 0.000000 0.000000 0.000000 52 H 0.000000 0.000000 0.000000 53 H 0.000000 0.000000 0.000000 54 H 0.000000 0.000000 0.000000 55 H -0.000035 0.000000 0.000000 56 H 0.000000 0.000414 0.000000 57 H 0.000000 0.000000 0.000069 Mulliken atomic spin densities: 1 1 Co 1.028756 2 O 0.005823 3 C 0.036932 4 N 0.004400 5 N 0.119203 6 N 0.124765 7 C -0.198174 8 C -0.055282 9 C 0.001758 10 H -0.000999 11 C -0.055764 12 C 0.001785 13 C 0.006549 14 H -0.004305 15 C 0.194885 16 C -0.111579 17 C 0.003642 18 C 0.000989 19 H -0.000223 20 C -0.003177 21 H 0.002513 22 C 0.000891 23 C 0.003474 24 H -0.000911 25 C -0.106942 26 C -0.190216 27 C 0.187255 28 C 0.006285 29 H -0.000754 30 N 0.005367 31 N -0.000762 32 C 0.024588 33 C -0.024058 34 C 0.004004 35 N 0.020331 36 H -0.000282 37 H 0.002492 38 H -0.000848 39 C -0.003132 40 H -0.000032 41 H -0.000203 42 H -0.002301 43 H -0.006260 44 H -0.002239 45 H -0.004213 46 H -0.001491 47 H -0.000810 48 H -0.001478 49 H -0.006511 50 H -0.002427 51 H -0.002419 52 H 0.000427 53 H -0.001018 54 H 0.001251 55 H -0.000035 56 H 0.000414 57 H 0.000069 Sum of Mulliken spin densities= 1.00000 Electronic spatial extent (au): = 11645.6065 Charge= -88.7634 electrons Dipole moment (field-independent basis, Debye): X= 8.5007 Y= 4.5598 Z= 1.6109 Tot= 9.7801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -2646.9669 YY= -2418.0845 ZZ= -1367.7790 XY= 4.3028 XZ= 68.4743 YZ= 12.6202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -502.6901 YY= -273.8077 ZZ= 776.4978 XY= 4.3028 XZ= 68.4743 YZ= 12.6202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1138.1606 YYY= -109.3244 ZZZ= -2303.1135 XYY= -356.5571 XXY= -80.0508 XXZ= 937.5030 XZZ= -941.0982 YZZ= 254.6850 YYZ= 1422.5809 XYZ= 22.2869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-33789.7938 YYYY=-28799.7695 ZZZZ=-16407.7821 XXXY= -390.2991 XXXZ= 2154.6944 YYYX= 167.3112 YYYZ= -187.2523 ZZZX= -2580.1424 ZZZY= 627.9968 XXYY=-14381.8198 XXZZ= -4816.4342 YYZZ= -4877.9835 XXYZ= 6.5032 YYXZ= 1605.8093 ZZXY= 271.4288 N-N= 1.424588349411D+03 E-N= 0.000000000000D+00 KE=-3.164268682119D+03 Leave Link 601 at Fri Sep 12 11:23:05 2008, MaxMem= 939524096 cpu: 1.4 (Enter /share/apps//g03/l9999.exe) 1\1\GINC-A089\SP\UZINDO\STO-3G\C22H27Co1N6O1(1+,2)\VASILIY.ZNAMENSKIY\ 12-Sep-2008\0\\#p ZINDO(NStates=100)\\RCowp1Zindo\\1,2\Co\O,1,2.751300 76\C,1,3.2833536,2,97.22496217\N,1,1.9448522,2,89.62356487,3,46.742038 82,0\N,1,1.89593041,4,169.01496804,3,-126.36121487,0\N,1,1.89905914,5, 82.50856996,2,83.76427077,0\C,4,1.38256364,1,124.92431011,5,47.4971960 5,0\C,3,1.39066969,1,62.9889626,5,1.00036331,0\C,8,1.51233094,3,123.53 238819,1,-178.09301353,0\H,3,1.0827679,1,175.99068078,5,-94.55724114,0 \C,4,1.34591212,1,124.57812379,5,-130.01322982,0\C,11,1.51276553,4,111 .60727456,1,-174.77681169,0\C,7,1.51618857,4,110.39639409,1,-177.75511 382,0\H,13,1.0937768,7,109.96595754,4,112.10718093,0\C,7,1.36593573,4, 124.93736436,1,-0.5526489,0\C,6,1.30014198,1,128.59520014,5,-150.33374 458,0\C,16,1.51695937,6,111.58315312,1,158.03513758,0\C,17,1.54589241, 16,101.44524356,6,-17.87033583,0\H,18,1.09069397,17,113.43259859,16,15 3.10402787,0\C,6,1.48406918,1,119.01844216,5,11.43932224,0\H,20,1.0980 9944,6,106.58059974,1,108.11573767,0\C,5,2.36367047,1,145.28706375,6,2 7.17116938,0\C,22,1.54555087,5,69.72093923,1,150.37459529,0\H,23,1.091 53598,22,114.11369169,5,-130.67045782,0\C,5,1.30018544,1,129.45672652, 6,152.77320944,0\C,8,2.24083472,3,159.03241077,1,20.49157433,0\C,26,1. 36768567,8,159.29032212,3,-19.56218314,0\C,26,1.51596572,8,76.11688597 ,3,156.25308388,0\H,9,1.09098403,8,112.04081603,3,-43.02236409,0\N,8,1 .34693802,3,124.89634326,1,4.52046214,0\N,1,4.38162479,5,100.96311435, 25,-118.1072357,0\C,31,2.18311107,1,45.27196637,5,49.29137618,0\C,32,1 .36716073,31,37.49857272,1,-179.24667879,0\C,31,1.35722047,1,25.406233 36,5,-132.32150955,0\N,34,1.31792091,31,110.78246525,1,-1.27341449,0\H ,34,1.07784656,31,123.36523287,1,178.52320812,0\H,5,2.07712808,1,120.7 4590214,6,-48.74003043,0\H,17,1.09135758,16,112.31494073,6,-140.196387 43,0\C,5,1.48201218,1,118.78579502,6,-13.55017451,0\H,22,1.09266071,5, 102.02255431,1,43.51168185,0\H,22,1.09054692,5,145.09855293,1,-107.653 09178,0\H,23,1.09705984,22,111.36656701,5,107.77982154,0\H,27,1.082843 24,26,118.24695468,8,173.67774909,0\H,28,1.09091655,26,111.63711535,8, 130.07062161,0\H,28,1.09403833,26,109.95950768,8,-111.24445381,0\H,9,1 .09495758,8,109.31974884,3,75.53676815,0\H,12,1.09111608,11,111.891814 13,4,-133.73517266,0\H,12,1.09492821,11,109.47327772,4,107.85191799,0\ H,15,1.0828862,7,118.27552584,4,-174.97875121,0\H,13,1.09109179,7,111. 59845194,4,-129.30577,0\H,17,1.09727508,16,110.26416158,6,100.1601628, 0\H,31,1.0083864,1,151.52693554,5,-130.0754862,0\H,32,1.07720881,31,16 6.09267888,1,-178.71113916,0\H,33,1.07648605,32,132.29719964,31,179.95 896409,0\H,18,1.09260665,17,109.6017469,16,-84.95972037,0\H,2,0.962834 8,1,121.30902892,5,175.07816944,0\H,2,0.96304073,1,109.0652535,5,-63.0 8181869,0\\Version=AM64L-G03RevD.02\State=2-A\HF=-227.0743207\S2=0.894 604\S2-1=0.\S2A=0.766718\RMSD=9.910e-09\Thermal=0.\PG=C01 [X(C22H27Co1 N6O1)]\\@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 9 minutes 27.5 seconds. File lengths (MBytes): RWF= 634 Int= 0 D2E= 0 Chk= 134 Scr= 1 Normal termination of Gaussian 03 at Fri Sep 12 11:23:30 2008.