Entering Gaussian System, Link 0=/uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/g16 Input=opt.com Output=opt.log Initial command: /uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/l1.exe "/scratch/general/lustre/u6021378/1143840/notchpeak.peaks/Gau-38490.inp" -scrdir="/scratch/general/lustre/u6021378/1143840/notchpeak.peaks/" Entering Link 1 = /uufs/chpc.utah.edu/sys/installdir/gaussian16/B01/E6B/g16/l1.exe PID= 38491. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Feb-2020 ****************************************** %nprocs=32 Will use up to 32 processors via shared memory. %mem=90Gb ------------------------ #mn15l/genECP stable=opt ------------------------ 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,74=-72/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 8/6=1,10=90,11=11/1; 9/8=-3,42=1,46=1/14; 5/5=2,8=3,17=40,38=5/8(-2); 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; --- fff --- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 46 -0.43609 1.49815 -0.04308 46 1.70259 -0.19561 0.13668 44 -0.87413 -1.26456 0.03154 16 -1.82953 0.37862 1.41012 16 0.78041 -1.71678 1.59966 16 1.4448 1.54568 -1.3864 15 -1.48709 3.50253 -0.00197 15 3.97102 -0.43146 0.2065 6 -0.77358 -3.16643 -1.05548 1 -0.14235 -4.02812 -0.81551 6 -2.0532 -3.04794 -0.42572 1 -2.38892 -3.82227 0.26803 6 -0.24826 -2.15581 -1.90556 6 -2.86729 -1.90013 -0.6722 6 1.11864 -2.27689 -2.53392 1 1.51644 -1.28129 -2.7934 1 1.06775 -2.88479 -3.4545 1 1.83105 -2.76472 -1.844 6 -4.23376 -1.70199 -0.03651 1 -4.34777 -0.60949 0.12253 6 -2.35907 -0.88935 -1.54732 1 -2.92965 0.04175 -1.66315 6 -1.05648 -0.98627 -2.11029 1 -0.64797 -0.14997 -2.68939 6 -5.30503 -2.1694 -1.04204 1 -5.22316 -1.63399 -2.0029 1 -6.31411 -2.0006 -0.63247 1 -5.19255 -3.25019 -1.2404 6 -4.39856 -2.41614 1.30946 1 -4.44717 -3.51092 1.17311 1 -5.34299 -2.10729 1.7838 1 -3.56686 -2.18311 1.99618 6 4.64711 -1.99567 0.8534 1 5.75012 -1.99493 0.79445 1 4.34147 -2.13339 1.90287 1 4.25991 -2.84322 0.26391 6 4.70392 -0.35073 -1.46188 1 4.26253 -1.14221 -2.09103 1 4.46917 0.61837 -1.93071 1 5.79947 -0.4863 -1.42521 6 4.90342 0.81749 1.1509 1 4.62938 0.76125 2.21583 1 5.98956 0.64334 1.04855 1 4.66637 1.82957 0.78829 6 -0.65844 4.94575 -0.73921 1 0.25913 5.17429 -0.17286 1 -0.37355 4.7172 -1.77911 1 -1.31676 5.83225 -0.72689 6 1.46164 -3.38231 1.36821 1 2.2813 -3.53559 2.08698 1 0.67011 -4.12042 1.57713 1 1.83989 -3.53024 0.34479 6 -1.9872 4.07618 1.65261 1 -2.50419 5.05015 1.59317 1 -2.67221 3.33149 2.09162 1 -1.10914 4.17222 2.31066 6 -0.9783 0.64076 2.99388 1 -1.16103 -0.22457 3.65031 1 0.10574 0.7643 2.84656 1 -1.39821 1.547 3.45873 6 -3.07868 3.3901 -0.88335 1 -2.91004 3.1426 -1.94347 1 -3.67319 2.57966 -0.42516 1 -3.64415 4.33662 -0.81789 6 2.49957 2.95263 -0.92551 1 3.53922 2.74299 -1.22931 1 2.46154 3.1392 0.15856 1 2.15993 3.84777 -1.47073 Stoichiometry C19H41P2Pd2RuS3(1+) Framework group C1[X(C19H41P2Pd2RuS3)] Deg. of freedom 198 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 46 0 -0.436086 1.498152 -0.043082 2 46 0 1.702590 -0.195612 0.136681 3 44 0 -0.874131 -1.264562 0.031540 4 16 0 -1.829532 0.378622 1.410115 5 16 0 0.780410 -1.716777 1.599659 6 16 0 1.444796 1.545680 -1.386398 7 15 0 -1.487091 3.502528 -0.001974 8 15 0 3.971016 -0.431458 0.206502 9 6 0 -0.773580 -3.166434 -1.055479 10 1 0 -0.142352 -4.028122 -0.815511 11 6 0 -2.053196 -3.047940 -0.425721 12 1 0 -2.388921 -3.822267 0.268028 13 6 0 -0.248259 -2.155807 -1.905556 14 6 0 -2.867288 -1.900126 -0.672203 15 6 0 1.118641 -2.276890 -2.533921 16 1 0 1.516442 -1.281294 -2.793400 17 1 0 1.067750 -2.884794 -3.454502 18 1 0 1.831052 -2.764715 -1.843996 19 6 0 -4.233757 -1.701995 -0.036509 20 1 0 -4.347766 -0.609491 0.122530 21 6 0 -2.359071 -0.889354 -1.547319 22 1 0 -2.929650 0.041744 -1.663154 23 6 0 -1.056481 -0.986273 -2.110292 24 1 0 -0.647966 -0.149968 -2.689389 25 6 0 -5.305034 -2.169405 -1.042042 26 1 0 -5.223163 -1.633995 -2.002900 27 1 0 -6.314111 -2.000602 -0.632471 28 1 0 -5.192545 -3.250186 -1.240396 29 6 0 -4.398560 -2.416138 1.309462 30 1 0 -4.447171 -3.510919 1.173108 31 1 0 -5.342986 -2.107292 1.783800 32 1 0 -3.566858 -2.183108 1.996182 33 6 0 4.647107 -1.995668 0.853404 34 1 0 5.750116 -1.994930 0.794448 35 1 0 4.341467 -2.133389 1.902873 36 1 0 4.259912 -2.843214 0.263911 37 6 0 4.703919 -0.350724 -1.461884 38 1 0 4.262532 -1.142210 -2.091034 39 1 0 4.469166 0.618375 -1.930713 40 1 0 5.799473 -0.486300 -1.425206 41 6 0 4.903424 0.817492 1.150900 42 1 0 4.629384 0.761248 2.215832 43 1 0 5.989563 0.643345 1.048549 44 1 0 4.666368 1.829574 0.788291 45 6 0 -0.658437 4.945752 -0.739208 46 1 0 0.259127 5.174288 -0.172855 47 1 0 -0.373552 4.717198 -1.779114 48 1 0 -1.316757 5.832249 -0.726885 49 6 0 1.461642 -3.382307 1.368214 50 1 0 2.281298 -3.535590 2.086984 51 1 0 0.670112 -4.120416 1.577130 52 1 0 1.839889 -3.530243 0.344793 53 6 0 -1.987204 4.076180 1.652611 54 1 0 -2.504190 5.050149 1.593165 55 1 0 -2.672208 3.331489 2.091617 56 1 0 -1.109140 4.172221 2.310664 57 6 0 -0.978297 0.640758 2.993878 58 1 0 -1.161027 -0.224565 3.650309 59 1 0 0.105742 0.764296 2.846560 60 1 0 -1.398211 1.546997 3.458731 61 6 0 -3.078677 3.390096 -0.883351 62 1 0 -2.910041 3.142599 -1.943470 63 1 0 -3.673189 2.579654 -0.425163 64 1 0 -3.644147 4.336618 -0.817887 65 6 0 2.499572 2.952625 -0.925513 66 1 0 3.539217 2.742990 -1.229313 67 1 0 2.461538 3.139196 0.158559 68 1 0 2.159934 3.847768 -1.470727 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1372873 0.1090546 0.0762153 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 46 18 F and up 2 13.2700000 -31.92955431 0.00000000 2 6.6300000 -5.39821694 0.00000000 S - F 2 12.4300000 240.22904033 0.00000000 2 6.1707594 35.17194347 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 P - F 2 11.0800000 170.41727605 0.00000000 2 5.8295541 28.47213287 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 D - F 2 9.5100000 69.01384488 0.00000000 2 4.1397811 11.75086158 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 2 46 18 F and up 2 13.2700000 -31.92955431 0.00000000 2 6.6300000 -5.39821694 0.00000000 S - F 2 12.4300000 240.22904033 0.00000000 2 6.1707594 35.17194347 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 P - F 2 11.0800000 170.41727605 0.00000000 2 5.8295541 28.47213287 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 D - F 2 9.5100000 69.01384488 0.00000000 2 4.1397811 11.75086158 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 3 44 16 F and up 2 11.3600000 -28.34061627 0.00000000 2 5.6800000 -4.94462923 0.00000000 S - F 2 11.1052693 209.82297122 0.00000000 2 5.4147454 30.65472642 0.00000000 2 11.3600000 28.34061627 0.00000000 2 5.6800000 4.94462923 0.00000000 P - F 2 9.7712707 146.33618228 0.00000000 2 5.0739908 24.12787723 0.00000000 2 11.3600000 28.34061627 0.00000000 2 5.6800000 4.94462923 0.00000000 D - F 2 7.6714231 67.51589667 0.00000000 2 4.1365647 9.87010415 0.00000000 2 11.3600000 28.34061627 0.00000000 2 5.6800000 4.94462923 0.00000000 4 16 No pseudopotential on this center. 5 16 No pseudopotential on this center. 6 16 No pseudopotential on this center. 7 15 No pseudopotential on this center. 8 15 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 6 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 1 No pseudopotential on this center. 65 6 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 1 No pseudopotential on this center. ====================================================================================================== There are 1278 symmetry adapted cartesian basis functions of A symmetry. There are 1140 symmetry adapted basis functions of A symmetry. 1140 basis functions, 1858 primitive gaussians, 1278 cartesian basis functions 142 alpha electrons 142 beta electrons nuclear repulsion energy 5039.0345599586 Hartrees. NAtoms= 68 NActive= 68 NUniq= 68 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 115440 NPrTT= 339833 LenC2= 94821 LenP2D= 190978. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1140 RedAO= T EigKep= 6.03D-06 NBF= 1140 NBsUse= 1140 1.00D-06 EigRej= -1.00D+00 NBFU= 1140 Defaulting to unpruned grid for atomic number 46. ExpMin= 3.70D-02 ExpMax= 6.07D+04 ExpMxC= 2.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. EnCoef did 6 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 16 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 1 forward-backward iterations EnCoef did 5 forward-backward iterations SCF Done: E(RMN15L) = -2974.96248514 A.U. after 20 cycles NFock= 20 Conv=0.94D-08 -V/T= 2.0840 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.69493 -88.69354 -88.69103 -76.94580 -76.94444 Alpha occ. eigenvalues -- -10.28415 -10.28164 -10.27834 -10.27498 -10.27280 Alpha occ. eigenvalues -- -10.27119 -10.25535 -10.25365 -10.24679 -10.24574 Alpha occ. eigenvalues -- -10.24144 -10.23974 -10.23941 -10.23937 -10.23831 Alpha occ. eigenvalues -- -10.23820 -10.23804 -10.21713 -10.21355 -8.02866 Alpha occ. eigenvalues -- -8.02720 -8.02486 -6.68550 -6.68416 -5.96753 Alpha occ. eigenvalues -- -5.96638 -5.96399 -5.96344 -5.96189 -5.96040 Alpha occ. eigenvalues -- -5.95971 -5.95869 -5.95626 -4.80829 -4.80827 Alpha occ. eigenvalues -- -4.80705 -4.80696 -4.80479 -4.80330 -3.56169 Alpha occ. eigenvalues -- -3.55935 -3.12484 -2.24174 -2.23923 -2.23817 Alpha occ. eigenvalues -- -2.23589 -2.21510 -2.21243 -1.96788 -1.95564 Alpha occ. eigenvalues -- -1.95091 -0.99494 -0.92056 -0.87789 -0.86965 Alpha occ. eigenvalues -- -0.86910 -0.86350 -0.85570 -0.85181 -0.84892 Alpha occ. eigenvalues -- -0.79550 -0.79402 -0.79346 -0.79311 -0.79274 Alpha occ. eigenvalues -- -0.76582 -0.72462 -0.71095 -0.70614 -0.70476 Alpha occ. eigenvalues -- -0.69992 -0.66089 -0.62467 -0.62396 -0.59453 Alpha occ. eigenvalues -- -0.56906 -0.55588 -0.53841 -0.53516 -0.53214 Alpha occ. eigenvalues -- -0.53150 -0.52584 -0.51923 -0.51849 -0.51672 Alpha occ. eigenvalues -- -0.51526 -0.51003 -0.50676 -0.50549 -0.50399 Alpha occ. eigenvalues -- -0.49866 -0.49688 -0.49650 -0.48892 -0.48592 Alpha occ. eigenvalues -- -0.48514 -0.48233 -0.48053 -0.47442 -0.47326 Alpha occ. eigenvalues -- -0.47110 -0.46967 -0.46938 -0.46251 -0.46168 Alpha occ. eigenvalues -- -0.45302 -0.44480 -0.43993 -0.43295 -0.43012 Alpha occ. eigenvalues -- -0.42887 -0.42867 -0.42728 -0.42299 -0.41795 Alpha occ. eigenvalues -- -0.41699 -0.40953 -0.40510 -0.40161 -0.40074 Alpha occ. eigenvalues -- -0.39179 -0.38473 -0.37782 -0.37214 -0.35755 Alpha occ. eigenvalues -- -0.35280 -0.33382 -0.32981 -0.32911 -0.32112 Alpha occ. eigenvalues -- -0.31556 -0.30479 -0.30365 -0.30106 -0.29266 Alpha occ. eigenvalues -- -0.28147 -0.27632 Alpha virt. eigenvalues -- -0.19371 -0.17995 -0.14482 -0.13902 -0.12904 Alpha virt. eigenvalues -- -0.11801 -0.10976 -0.10217 -0.08791 -0.08728 Alpha virt. eigenvalues -- -0.07793 -0.07455 -0.06702 -0.06445 -0.05618 Alpha virt. eigenvalues -- -0.05545 -0.05113 -0.04813 -0.04536 -0.04437 Alpha virt. eigenvalues -- -0.03943 -0.03734 -0.03542 -0.03421 -0.02932 Alpha virt. eigenvalues -- -0.02768 -0.02445 -0.01986 -0.01603 -0.01424 Alpha virt. eigenvalues -- -0.01255 -0.00809 -0.00670 -0.00409 -0.00054 Alpha virt. eigenvalues -- 0.00175 0.00447 0.00523 0.00977 0.01154 Alpha virt. eigenvalues -- 0.01709 0.02030 0.02183 0.02275 0.02687 Alpha virt. eigenvalues -- 0.02866 0.03115 0.03354 0.03486 0.03855 Alpha virt. eigenvalues -- 0.03922 0.04287 0.04561 0.04822 0.04939 Alpha virt. eigenvalues -- 0.05146 0.05485 0.05878 0.06039 0.06373 Alpha virt. eigenvalues -- 0.06894 0.07003 0.07528 0.07805 0.08012 Alpha virt. eigenvalues -- 0.08673 0.08980 0.09181 0.09733 0.09904 Alpha virt. eigenvalues -- 0.10113 0.10192 0.10675 0.10839 0.11056 Alpha virt. eigenvalues -- 0.11132 0.11286 0.11846 0.12011 0.12091 Alpha virt. eigenvalues -- 0.12596 0.12740 0.12989 0.13075 0.13556 Alpha virt. eigenvalues -- 0.14257 0.14368 0.15044 0.15258 0.15618 Alpha virt. eigenvalues -- 0.15817 0.16163 0.16293 0.16516 0.16873 Alpha virt. eigenvalues -- 0.17125 0.17435 0.17758 0.18022 0.18348 Alpha virt. eigenvalues -- 0.18766 0.19398 0.19594 0.20344 0.20637 Alpha virt. eigenvalues -- 0.20858 0.21159 0.21481 0.21757 0.22357 Alpha virt. eigenvalues -- 0.22671 0.23147 0.23730 0.23950 0.24190 Alpha virt. eigenvalues -- 0.24369 0.24895 0.25160 0.25732 0.26051 Alpha virt. eigenvalues -- 0.26375 0.26691 0.27048 0.27487 0.27636 Alpha virt. eigenvalues -- 0.27946 0.27992 0.28369 0.28611 0.28949 Alpha virt. eigenvalues -- 0.29492 0.29582 0.29793 0.29978 0.30272 Alpha virt. eigenvalues -- 0.30583 0.30851 0.31355 0.31451 0.31824 Alpha virt. eigenvalues -- 0.31956 0.32238 0.32398 0.32662 0.33352 Alpha virt. eigenvalues -- 0.33455 0.33665 0.33814 0.34178 0.34411 Alpha virt. eigenvalues -- 0.34734 0.34845 0.35005 0.35120 0.35446 Alpha virt. eigenvalues -- 0.35884 0.36234 0.36340 0.36520 0.37075 Alpha virt. eigenvalues -- 0.37239 0.37511 0.37724 0.38061 0.38191 Alpha virt. eigenvalues -- 0.38350 0.38517 0.39028 0.39115 0.39301 Alpha virt. eigenvalues -- 0.39685 0.40026 0.40072 0.40469 0.40910 Alpha virt. eigenvalues -- 0.41014 0.41231 0.41676 0.41788 0.42309 Alpha virt. eigenvalues -- 0.42516 0.43059 0.43246 0.43401 0.43615 Alpha virt. eigenvalues -- 0.44128 0.44435 0.44485 0.44683 0.45400 Alpha virt. eigenvalues -- 0.45722 0.46278 0.46324 0.46798 0.47125 Alpha virt. eigenvalues -- 0.47193 0.47282 0.47825 0.48107 0.48512 Alpha virt. eigenvalues -- 0.48768 0.49331 0.49861 0.50106 0.50557 Alpha virt. eigenvalues -- 0.51210 0.51258 0.51611 0.51694 0.51903 Alpha virt. eigenvalues -- 0.52519 0.52627 0.52916 0.53890 0.54346 Alpha virt. eigenvalues -- 0.54562 0.55111 0.55460 0.55510 0.56581 Alpha virt. eigenvalues -- 0.56712 0.57211 0.57326 0.58339 0.58725 Alpha virt. eigenvalues -- 0.59195 0.59546 0.59888 0.60397 0.61152 Alpha virt. eigenvalues -- 0.61460 0.62173 0.62733 0.62813 0.63381 Alpha virt. eigenvalues -- 0.63793 0.64219 0.64534 0.65283 0.65519 Alpha virt. eigenvalues -- 0.65865 0.66441 0.67300 0.67702 0.68137 Alpha virt. eigenvalues -- 0.68631 0.68688 0.69012 0.69858 0.70433 Alpha virt. eigenvalues -- 0.70983 0.71072 0.71506 0.71992 0.72368 Alpha virt. eigenvalues -- 0.72907 0.73609 0.74302 0.74668 0.75435 Alpha virt. eigenvalues -- 0.75508 0.76223 0.76877 0.77341 0.77592 Alpha virt. eigenvalues -- 0.77929 0.78512 0.78727 0.79447 0.79780 Alpha virt. eigenvalues -- 0.80366 0.80938 0.81146 0.82045 0.82239 Alpha virt. eigenvalues -- 0.82896 0.83096 0.83198 0.83376 0.83643 Alpha virt. eigenvalues -- 0.83891 0.84370 0.84930 0.85723 0.85969 Alpha virt. eigenvalues -- 0.86990 0.87559 0.88532 0.88651 0.89404 Alpha virt. eigenvalues -- 0.89659 0.90408 0.91208 0.92202 0.92601 Alpha virt. eigenvalues -- 0.93235 0.93557 0.94925 0.94966 0.95534 Alpha virt. eigenvalues -- 0.96239 0.96355 0.97222 0.97323 0.97660 Alpha virt. eigenvalues -- 0.98074 0.98279 0.98453 0.99338 0.99674 Alpha virt. eigenvalues -- 1.00092 1.00312 1.00481 1.01102 1.01658 Alpha virt. eigenvalues -- 1.01856 1.02059 1.02488 1.03061 1.03339 Alpha virt. eigenvalues -- 1.03539 1.04032 1.04240 1.04920 1.05261 Alpha virt. eigenvalues -- 1.05738 1.06395 1.06539 1.07303 1.07501 Alpha virt. eigenvalues -- 1.08893 1.09502 1.10067 1.12044 1.12332 Alpha virt. eigenvalues -- 1.13362 1.13539 1.14175 1.15184 1.16596 Alpha virt. eigenvalues -- 1.17553 1.18312 1.18783 1.20271 1.21058 Alpha virt. eigenvalues -- 1.23533 1.24922 1.25840 1.26953 1.27452 Alpha virt. eigenvalues -- 1.27637 1.29471 1.32751 1.34241 1.35884 Alpha virt. eigenvalues -- 1.37154 1.38127 1.38393 1.38989 1.39503 Alpha virt. eigenvalues -- 1.40149 1.40153 1.40730 1.41158 1.41327 Alpha virt. eigenvalues -- 1.43052 1.43902 1.44548 1.44606 1.45153 Alpha virt. eigenvalues -- 1.46443 1.46671 1.47351 1.47557 1.47722 Alpha virt. eigenvalues -- 1.48041 1.48427 1.48805 1.49219 1.49492 Alpha virt. eigenvalues -- 1.49803 1.50062 1.50490 1.50796 1.51019 Alpha virt. eigenvalues -- 1.51330 1.51499 1.51681 1.51819 1.51932 Alpha virt. eigenvalues -- 1.52329 1.52695 1.53046 1.53265 1.53749 Alpha virt. eigenvalues -- 1.53904 1.54529 1.54755 1.54929 1.55280 Alpha virt. eigenvalues -- 1.55419 1.55740 1.55999 1.56154 1.56463 Alpha virt. eigenvalues -- 1.56880 1.57197 1.57565 1.57737 1.58133 Alpha virt. eigenvalues -- 1.58491 1.58952 1.59017 1.59413 1.59561 Alpha virt. eigenvalues -- 1.59605 1.60068 1.60387 1.60559 1.60915 Alpha virt. eigenvalues -- 1.61249 1.61634 1.62046 1.62227 1.62506 Alpha virt. eigenvalues -- 1.62833 1.63234 1.63320 1.63616 1.63669 Alpha virt. eigenvalues -- 1.63948 1.64574 1.64700 1.65219 1.65277 Alpha virt. eigenvalues -- 1.65704 1.66114 1.66555 1.66673 1.66977 Alpha virt. eigenvalues -- 1.67334 1.67884 1.68190 1.68404 1.68589 Alpha virt. eigenvalues -- 1.68882 1.69129 1.69463 1.70175 1.70471 Alpha virt. eigenvalues -- 1.70839 1.71241 1.71761 1.72164 1.72680 Alpha virt. eigenvalues -- 1.73839 1.73971 1.74553 1.75067 1.75136 Alpha virt. eigenvalues -- 1.75941 1.76831 1.77759 1.77982 1.78409 Alpha virt. eigenvalues -- 1.78653 1.78772 1.79180 1.79825 1.80690 Alpha virt. eigenvalues -- 1.81183 1.81753 1.82970 1.83768 1.84308 Alpha virt. eigenvalues -- 1.84820 1.85577 1.86277 1.87027 1.87939 Alpha virt. eigenvalues -- 1.88535 1.88701 1.89038 1.89917 1.90007 Alpha virt. eigenvalues -- 1.90833 1.91373 1.91997 1.92639 1.93189 Alpha virt. eigenvalues -- 1.93956 1.94380 1.94496 1.95351 1.96081 Alpha virt. eigenvalues -- 1.96265 1.97570 1.97810 1.98293 1.99354 Alpha virt. eigenvalues -- 2.00009 2.00355 2.00450 2.01240 2.02499 Alpha virt. eigenvalues -- 2.02960 2.03449 2.03579 2.04018 2.04325 Alpha virt. eigenvalues -- 2.04799 2.04993 2.05506 2.06048 2.06262 Alpha virt. eigenvalues -- 2.06602 2.07352 2.07967 2.08160 2.08634 Alpha virt. eigenvalues -- 2.09195 2.09284 2.09875 2.10424 2.10611 Alpha virt. eigenvalues -- 2.10693 2.10909 2.11611 2.11868 2.12376 Alpha virt. eigenvalues -- 2.12616 2.12782 2.13645 2.14010 2.14261 Alpha virt. eigenvalues -- 2.14866 2.15394 2.15837 2.15988 2.16126 Alpha virt. eigenvalues -- 2.16731 2.17528 2.17590 2.17907 2.18771 Alpha virt. eigenvalues -- 2.19056 2.19966 2.20945 2.21312 2.21912 Alpha virt. eigenvalues -- 2.22149 2.22388 2.22929 2.23144 2.24400 Alpha virt. eigenvalues -- 2.24593 2.25053 2.25392 2.26014 2.27022 Alpha virt. eigenvalues -- 2.27587 2.27953 2.28748 2.29472 2.30463 Alpha virt. eigenvalues -- 2.30845 2.31244 2.31635 2.32140 2.32848 Alpha virt. eigenvalues -- 2.33402 2.34008 2.34073 2.35087 2.35529 Alpha virt. eigenvalues -- 2.35725 2.35851 2.37026 2.37473 2.38315 Alpha virt. eigenvalues -- 2.38421 2.38724 2.39077 2.39209 2.39499 Alpha virt. eigenvalues -- 2.40484 2.40680 2.41063 2.41297 2.41366 Alpha virt. eigenvalues -- 2.41996 2.42438 2.42682 2.43150 2.43308 Alpha virt. eigenvalues -- 2.43983 2.44470 2.44911 2.45416 2.45679 Alpha virt. eigenvalues -- 2.46028 2.46224 2.46835 2.47120 2.47225 Alpha virt. eigenvalues -- 2.47882 2.48105 2.48728 2.49187 2.49471 Alpha virt. eigenvalues -- 2.50220 2.50692 2.51163 2.51546 2.51834 Alpha virt. eigenvalues -- 2.53191 2.53480 2.53787 2.54931 2.55233 Alpha virt. eigenvalues -- 2.55738 2.55851 2.56845 2.57197 2.57725 Alpha virt. eigenvalues -- 2.58481 2.59457 2.59782 2.60005 2.60514 Alpha virt. eigenvalues -- 2.61331 2.61585 2.61713 2.61989 2.62528 Alpha virt. eigenvalues -- 2.62726 2.63215 2.63313 2.64108 2.64405 Alpha virt. eigenvalues -- 2.64757 2.64961 2.65381 2.65580 2.65988 Alpha virt. eigenvalues -- 2.66255 2.66583 2.66977 2.67139 2.67583 Alpha virt. eigenvalues -- 2.67684 2.67903 2.68217 2.68628 2.69149 Alpha virt. eigenvalues -- 2.69166 2.69414 2.69625 2.70602 2.70769 Alpha virt. eigenvalues -- 2.71195 2.71581 2.72038 2.72122 2.72639 Alpha virt. eigenvalues -- 2.73474 2.74137 2.74538 2.75031 2.75450 Alpha virt. eigenvalues -- 2.75771 2.76656 2.76689 2.77257 2.77900 Alpha virt. eigenvalues -- 2.78095 2.78915 2.79038 2.79656 2.80061 Alpha virt. eigenvalues -- 2.81108 2.82607 2.83270 2.83861 2.84650 Alpha virt. eigenvalues -- 2.85984 2.86481 2.86710 2.86962 2.87460 Alpha virt. eigenvalues -- 2.89423 2.89827 2.90532 2.91022 2.92021 Alpha virt. eigenvalues -- 2.92933 2.93119 2.93933 2.94121 2.94769 Alpha virt. eigenvalues -- 2.95182 2.95895 2.96091 2.96847 2.97352 Alpha virt. eigenvalues -- 2.97745 2.99094 3.00426 3.00750 3.01400 Alpha virt. eigenvalues -- 3.01740 3.02687 3.03519 3.04503 3.05424 Alpha virt. eigenvalues -- 3.05611 3.05963 3.06893 3.07553 3.08159 Alpha virt. eigenvalues -- 3.09132 3.09800 3.10147 3.10677 3.12179 Alpha virt. eigenvalues -- 3.12859 3.13222 3.14228 3.14765 3.15451 Alpha virt. eigenvalues -- 3.16133 3.16842 3.17381 3.17919 3.18375 Alpha virt. eigenvalues -- 3.19083 3.19644 3.19786 3.20172 3.20526 Alpha virt. eigenvalues -- 3.21134 3.21326 3.21647 3.22305 3.23028 Alpha virt. eigenvalues -- 3.23284 3.24302 3.24657 3.25249 3.25786 Alpha virt. eigenvalues -- 3.26351 3.27160 3.27382 3.27936 3.28620 Alpha virt. eigenvalues -- 3.29146 3.29861 3.30310 3.30930 3.31452 Alpha virt. eigenvalues -- 3.31827 3.32853 3.33371 3.33833 3.35347 Alpha virt. eigenvalues -- 3.36150 3.37210 3.37796 3.37809 3.38341 Alpha virt. eigenvalues -- 3.38905 3.39331 3.39646 3.40098 3.40313 Alpha virt. eigenvalues -- 3.41604 3.43062 3.43496 3.43950 3.44056 Alpha virt. eigenvalues -- 3.44382 3.44851 3.45008 3.45107 3.45548 Alpha virt. eigenvalues -- 3.46124 3.46268 3.46619 3.46821 3.46898 Alpha virt. eigenvalues -- 3.47254 3.47508 3.48280 3.49267 3.49304 Alpha virt. eigenvalues -- 3.49505 3.49981 3.50302 3.51701 3.51757 Alpha virt. eigenvalues -- 3.52561 3.53230 3.53485 3.53670 3.54299 Alpha virt. eigenvalues -- 3.55378 3.56975 3.57725 3.58524 3.59002 Alpha virt. eigenvalues -- 3.59122 3.59439 3.60171 3.60801 3.61268 Alpha virt. eigenvalues -- 3.61790 3.62428 3.63229 3.63324 3.64290 Alpha virt. eigenvalues -- 3.64641 3.65201 3.65294 3.66048 3.66357 Alpha virt. eigenvalues -- 3.66915 3.68054 3.69677 3.69731 3.69898 Alpha virt. eigenvalues -- 3.70024 3.70890 3.71103 3.71461 3.71566 Alpha virt. eigenvalues -- 3.72060 3.72729 3.73356 3.73582 3.73948 Alpha virt. eigenvalues -- 3.74526 3.74655 3.75135 3.75381 3.75961 Alpha virt. eigenvalues -- 3.76199 3.76432 3.76742 3.76834 3.77477 Alpha virt. eigenvalues -- 3.78656 3.78848 3.80317 3.81911 3.82608 Alpha virt. eigenvalues -- 3.83148 3.83324 3.83911 3.84287 3.85806 Alpha virt. eigenvalues -- 3.86140 3.87071 3.88655 3.89474 3.89823 Alpha virt. eigenvalues -- 3.90601 3.91218 3.93111 3.93622 3.94350 Alpha virt. eigenvalues -- 3.95903 3.97953 4.00765 4.02100 4.05047 Alpha virt. eigenvalues -- 4.08460 4.08824 4.11553 4.16775 4.17904 Alpha virt. eigenvalues -- 4.18235 4.21593 4.22846 4.24079 4.27926 Alpha virt. eigenvalues -- 4.29424 4.30821 4.31967 4.32335 4.35218 Alpha virt. eigenvalues -- 4.36345 4.36897 4.37235 4.37572 4.38244 Alpha virt. eigenvalues -- 4.38492 4.39080 4.39849 4.40036 4.40387 Alpha virt. eigenvalues -- 4.40749 4.41231 4.41676 4.41878 4.43484 Alpha virt. eigenvalues -- 4.43845 4.44790 4.45786 4.46205 4.46993 Alpha virt. eigenvalues -- 4.47390 4.48033 4.49303 4.49457 4.49736 Alpha virt. eigenvalues -- 4.51256 4.53604 4.53888 4.55488 4.56345 Alpha virt. eigenvalues -- 4.57042 4.57844 4.58585 4.58950 4.60136 Alpha virt. eigenvalues -- 4.60529 4.61219 4.62291 4.64667 4.64834 Alpha virt. eigenvalues -- 4.67747 4.70008 4.71300 4.72703 4.73238 Alpha virt. eigenvalues -- 4.80284 4.84295 4.88060 4.94570 5.00424 Alpha virt. eigenvalues -- 5.03204 5.03899 5.09542 5.14633 5.17974 Alpha virt. eigenvalues -- 5.27003 5.31074 5.38618 5.41147 5.54529 Alpha virt. eigenvalues -- 5.59579 5.75365 5.87629 7.88879 7.90456 Alpha virt. eigenvalues -- 7.91910 7.93295 7.95536 7.96831 9.26447 Alpha virt. eigenvalues -- 9.29852 9.38338 9.39774 9.42802 9.45867 Alpha virt. eigenvalues -- 9.59889 9.62986 9.69177 15.84024 15.85580 Alpha virt. eigenvalues -- 19.79973 19.92449 19.95808 22.37238 22.39343 Alpha virt. eigenvalues -- 22.40798 22.42375 22.42935 22.44123 22.44937 Alpha virt. eigenvalues -- 22.45672 22.48566 22.51487 22.54824 22.58695 Alpha virt. eigenvalues -- 22.74604 22.81854 22.84853 22.87199 22.96156 Alpha virt. eigenvalues -- 23.03527 23.33961 29.88666 32.70923 32.88970 Alpha virt. eigenvalues -- 97.21967 106.92932 106.98806 Condensed to atoms (all electrons): Mulliken charges: 1 1 Pd 0.200383 2 Pd 0.269148 3 Ru 0.663825 4 S -0.347306 5 S -0.348972 6 S -0.402940 7 P 0.397197 8 P 0.313129 9 C -0.077066 10 H 0.100223 11 C -0.289592 12 H 0.130296 13 C 0.087712 14 C 0.465849 15 C -0.289632 16 H 0.096919 17 H 0.108097 18 H 0.050745 19 C -0.087198 20 H 0.027019 21 C -0.371370 22 H 0.100422 23 C -0.018552 24 H 0.141189 25 C -0.277116 26 H 0.085395 27 H 0.097175 28 H 0.084222 29 C -0.235271 30 H 0.069615 31 H 0.098039 32 H 0.092689 33 C -0.356653 34 H 0.108261 35 H 0.105136 36 H 0.101244 37 C -0.342751 38 H 0.111029 39 H 0.100522 40 H 0.107901 41 C -0.358657 42 H 0.120358 43 H 0.103815 44 H 0.100937 45 C -0.388429 46 H 0.109150 47 H 0.115005 48 H 0.109062 49 C -0.161917 50 H 0.107485 51 H 0.108889 52 H 0.047267 53 C -0.390446 54 H 0.108804 55 H 0.106496 56 H 0.118760 57 C -0.174906 58 H 0.109389 59 H 0.101074 60 H 0.108137 61 C -0.367235 62 H 0.115096 63 H 0.095523 64 H 0.110178 65 C -0.219993 66 H 0.087626 67 H 0.097530 68 H 0.112038 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pd 0.200383 2 Pd 0.269148 3 Ru 0.663825 4 S -0.347306 5 S -0.348972 6 S -0.402940 7 P 0.397197 8 P 0.313129 9 C 0.023156 11 C -0.159296 13 C 0.087712 14 C 0.465849 15 C -0.033871 19 C -0.060179 21 C -0.270948 23 C 0.122638 25 C -0.010324 29 C 0.025071 33 C -0.042012 37 C -0.023299 41 C -0.033547 45 C -0.055212 49 C 0.101724 53 C -0.056386 57 C 0.143694 61 C -0.046437 65 C 0.077201 Electronic spatial extent (au): = 14550.8722 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8538 Y= 1.3918 Z= -0.4902 Tot= 2.3694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -185.7226 YY= -192.7853 ZZ= -239.2124 XY= -8.5344 XZ= 2.0895 YZ= 1.9661 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.1841 YY= 13.1215 ZZ= -33.3056 XY= -8.5344 XZ= 2.0895 YZ= 1.9661 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 148.2663 YYY= 110.7721 ZZZ= 25.7552 XYY= -26.7642 XXY= -8.0289 XXZ= 11.5924 XZZ= 16.1963 YZZ= 11.1219 YYZ= 5.9052 XYZ= -1.5067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8848.3180 YYYY= -6610.9044 ZZZZ= -2616.4789 XXXY= -24.9477 XXXZ= 57.8383 YYYX= -223.3419 YYYZ= -67.7455 ZZZX= -10.3903 ZZZY= 20.1744 XXYY= -2687.5609 XXZZ= -2100.7199 YYZZ= -1637.6084 XXYZ= -44.3181 YYXZ= -15.4774 ZZXY= -61.7769 N-N= 5.039034559959D+03 E-N=-1.698093652594D+04 KE= 2.744304160945D+03 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1140 NBasis= 1140 NAE= 142 NBE= 142 NFC= 0 NFV= 0 NROrb= 1140 NOA= 142 NOB= 142 NVA= 998 NVB= 998 **** Warning!!: The largest alpha MO coefficient is 0.43851638D+02 **** Warning!!: The smallest alpha delta epsilon is 0.82606666D-01 Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 24 initial guesses have been made. Convergence on wavefunction: 0.001000000000000 Iteration 1 Dimension 24 NMult 0 NNew 24 CISAX will form 24 AO SS matrices at one time. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. New state 1 was old state 2 Iteration 2 Dimension 48 NMult 24 NNew 24 Iteration 3 Dimension 54 NMult 48 NNew 6 Iteration 4 Dimension 60 NMult 54 NNew 6 Iteration 5 Dimension 66 NMult 60 NNew 6 *********************************************************************** Stability analysis using singles matrix: *********************************************************************** Ground to excited state transition densities written to RWF 633 Eigenvectors of the stability matrix: Eigenvector 1: Triplet-A Eigenvalue= 0.0741219 =2.000 142 -> 143 0.68037 142 -> 144 0.11294 The wavefunction is stable under the perturbations considered. The wavefunction is already stable. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.69493 -88.69354 -88.69103 -76.94580 -76.94444 Alpha occ. eigenvalues -- -10.28415 -10.28164 -10.27834 -10.27498 -10.27280 Alpha occ. eigenvalues -- -10.27119 -10.25535 -10.25365 -10.24679 -10.24574 Alpha occ. eigenvalues -- -10.24144 -10.23974 -10.23941 -10.23937 -10.23831 Alpha occ. eigenvalues -- -10.23820 -10.23804 -10.21713 -10.21355 -8.02866 Alpha occ. eigenvalues -- -8.02720 -8.02486 -6.68550 -6.68416 -5.96753 Alpha occ. eigenvalues -- -5.96638 -5.96399 -5.96344 -5.96189 -5.96040 Alpha occ. eigenvalues -- -5.95971 -5.95869 -5.95626 -4.80829 -4.80827 Alpha occ. eigenvalues -- -4.80705 -4.80696 -4.80479 -4.80330 -3.56169 Alpha occ. eigenvalues -- -3.55935 -3.12484 -2.24174 -2.23923 -2.23817 Alpha occ. eigenvalues -- -2.23589 -2.21510 -2.21243 -1.96788 -1.95564 Alpha occ. eigenvalues -- -1.95091 -0.99494 -0.92056 -0.87789 -0.86965 Alpha occ. eigenvalues -- -0.86910 -0.86350 -0.85570 -0.85181 -0.84892 Alpha occ. eigenvalues -- -0.79550 -0.79402 -0.79346 -0.79311 -0.79274 Alpha occ. eigenvalues -- -0.76582 -0.72462 -0.71095 -0.70614 -0.70476 Alpha occ. eigenvalues -- -0.69992 -0.66089 -0.62467 -0.62396 -0.59453 Alpha occ. eigenvalues -- -0.56906 -0.55588 -0.53841 -0.53516 -0.53214 Alpha occ. eigenvalues -- -0.53150 -0.52584 -0.51923 -0.51849 -0.51672 Alpha occ. eigenvalues -- -0.51526 -0.51003 -0.50676 -0.50549 -0.50399 Alpha occ. eigenvalues -- -0.49866 -0.49688 -0.49650 -0.48892 -0.48592 Alpha occ. eigenvalues -- -0.48514 -0.48233 -0.48053 -0.47442 -0.47326 Alpha occ. eigenvalues -- -0.47110 -0.46967 -0.46938 -0.46251 -0.46168 Alpha occ. eigenvalues -- -0.45302 -0.44480 -0.43993 -0.43295 -0.43012 Alpha occ. eigenvalues -- -0.42887 -0.42867 -0.42728 -0.42299 -0.41795 Alpha occ. eigenvalues -- -0.41699 -0.40953 -0.40510 -0.40161 -0.40074 Alpha occ. eigenvalues -- -0.39179 -0.38473 -0.37782 -0.37214 -0.35755 Alpha occ. eigenvalues -- -0.35280 -0.33382 -0.32981 -0.32911 -0.32112 Alpha occ. eigenvalues -- -0.31556 -0.30479 -0.30365 -0.30106 -0.29266 Alpha occ. eigenvalues -- -0.28147 -0.27632 Alpha virt. eigenvalues -- -0.19371 -0.17995 -0.14482 -0.13902 -0.12904 Alpha virt. eigenvalues -- -0.11801 -0.10976 -0.10217 -0.08791 -0.08728 Alpha virt. eigenvalues -- -0.07793 -0.07455 -0.06702 -0.06445 -0.05618 Alpha virt. eigenvalues -- -0.05545 -0.05113 -0.04813 -0.04536 -0.04437 Alpha virt. eigenvalues -- -0.03943 -0.03734 -0.03542 -0.03421 -0.02932 Alpha virt. eigenvalues -- -0.02768 -0.02445 -0.01986 -0.01603 -0.01424 Alpha virt. eigenvalues -- -0.01255 -0.00809 -0.00670 -0.00409 -0.00054 Alpha virt. eigenvalues -- 0.00175 0.00447 0.00523 0.00977 0.01154 Alpha virt. eigenvalues -- 0.01709 0.02030 0.02183 0.02275 0.02687 Alpha virt. eigenvalues -- 0.02866 0.03115 0.03354 0.03486 0.03855 Alpha virt. eigenvalues -- 0.03922 0.04287 0.04561 0.04822 0.04939 Alpha virt. eigenvalues -- 0.05146 0.05485 0.05878 0.06039 0.06373 Alpha virt. eigenvalues -- 0.06894 0.07003 0.07528 0.07805 0.08012 Alpha virt. eigenvalues -- 0.08673 0.08980 0.09181 0.09733 0.09904 Alpha virt. eigenvalues -- 0.10113 0.10192 0.10675 0.10839 0.11056 Alpha virt. eigenvalues -- 0.11132 0.11286 0.11846 0.12011 0.12091 Alpha virt. eigenvalues -- 0.12596 0.12740 0.12989 0.13075 0.13556 Alpha virt. eigenvalues -- 0.14257 0.14368 0.15044 0.15258 0.15618 Alpha virt. eigenvalues -- 0.15817 0.16163 0.16293 0.16516 0.16873 Alpha virt. eigenvalues -- 0.17125 0.17435 0.17758 0.18022 0.18348 Alpha virt. eigenvalues -- 0.18766 0.19398 0.19594 0.20344 0.20637 Alpha virt. eigenvalues -- 0.20858 0.21159 0.21481 0.21757 0.22357 Alpha virt. eigenvalues -- 0.22671 0.23147 0.23730 0.23950 0.24190 Alpha virt. eigenvalues -- 0.24369 0.24895 0.25160 0.25732 0.26051 Alpha virt. eigenvalues -- 0.26375 0.26691 0.27048 0.27487 0.27636 Alpha virt. eigenvalues -- 0.27946 0.27992 0.28369 0.28611 0.28949 Alpha virt. eigenvalues -- 0.29492 0.29582 0.29793 0.29978 0.30272 Alpha virt. eigenvalues -- 0.30583 0.30851 0.31355 0.31451 0.31824 Alpha virt. eigenvalues -- 0.31956 0.32238 0.32398 0.32662 0.33352 Alpha virt. eigenvalues -- 0.33455 0.33665 0.33814 0.34178 0.34411 Alpha virt. eigenvalues -- 0.34734 0.34845 0.35005 0.35120 0.35446 Alpha virt. eigenvalues -- 0.35884 0.36234 0.36340 0.36520 0.37075 Alpha virt. eigenvalues -- 0.37239 0.37511 0.37724 0.38061 0.38191 Alpha virt. eigenvalues -- 0.38350 0.38517 0.39028 0.39115 0.39301 Alpha virt. eigenvalues -- 0.39685 0.40026 0.40072 0.40469 0.40910 Alpha virt. eigenvalues -- 0.41014 0.41231 0.41676 0.41788 0.42309 Alpha virt. eigenvalues -- 0.42516 0.43059 0.43246 0.43401 0.43615 Alpha virt. eigenvalues -- 0.44128 0.44435 0.44485 0.44683 0.45400 Alpha virt. eigenvalues -- 0.45722 0.46278 0.46324 0.46798 0.47125 Alpha virt. eigenvalues -- 0.47193 0.47282 0.47825 0.48107 0.48512 Alpha virt. eigenvalues -- 0.48768 0.49331 0.49861 0.50106 0.50557 Alpha virt. eigenvalues -- 0.51210 0.51258 0.51611 0.51694 0.51903 Alpha virt. eigenvalues -- 0.52519 0.52627 0.52916 0.53890 0.54346 Alpha virt. eigenvalues -- 0.54562 0.55111 0.55460 0.55510 0.56581 Alpha virt. eigenvalues -- 0.56712 0.57211 0.57326 0.58339 0.58725 Alpha virt. eigenvalues -- 0.59195 0.59546 0.59888 0.60397 0.61152 Alpha virt. eigenvalues -- 0.61460 0.62173 0.62733 0.62813 0.63381 Alpha virt. eigenvalues -- 0.63793 0.64219 0.64534 0.65283 0.65519 Alpha virt. eigenvalues -- 0.65865 0.66441 0.67300 0.67702 0.68137 Alpha virt. eigenvalues -- 0.68631 0.68688 0.69012 0.69858 0.70433 Alpha virt. eigenvalues -- 0.70983 0.71072 0.71506 0.71992 0.72368 Alpha virt. eigenvalues -- 0.72907 0.73609 0.74302 0.74668 0.75435 Alpha virt. eigenvalues -- 0.75508 0.76223 0.76877 0.77341 0.77592 Alpha virt. eigenvalues -- 0.77929 0.78512 0.78727 0.79447 0.79780 Alpha virt. eigenvalues -- 0.80366 0.80938 0.81146 0.82045 0.82239 Alpha virt. eigenvalues -- 0.82896 0.83096 0.83198 0.83376 0.83643 Alpha virt. eigenvalues -- 0.83891 0.84370 0.84930 0.85723 0.85969 Alpha virt. eigenvalues -- 0.86990 0.87559 0.88532 0.88651 0.89404 Alpha virt. eigenvalues -- 0.89659 0.90408 0.91208 0.92202 0.92601 Alpha virt. eigenvalues -- 0.93235 0.93557 0.94925 0.94966 0.95534 Alpha virt. eigenvalues -- 0.96239 0.96355 0.97222 0.97323 0.97660 Alpha virt. eigenvalues -- 0.98074 0.98279 0.98453 0.99338 0.99674 Alpha virt. eigenvalues -- 1.00092 1.00312 1.00481 1.01102 1.01658 Alpha virt. eigenvalues -- 1.01856 1.02059 1.02488 1.03061 1.03339 Alpha virt. eigenvalues -- 1.03539 1.04032 1.04240 1.04920 1.05261 Alpha virt. eigenvalues -- 1.05738 1.06395 1.06539 1.07303 1.07501 Alpha virt. eigenvalues -- 1.08893 1.09502 1.10067 1.12044 1.12332 Alpha virt. eigenvalues -- 1.13362 1.13539 1.14175 1.15184 1.16596 Alpha virt. eigenvalues -- 1.17553 1.18312 1.18783 1.20271 1.21058 Alpha virt. eigenvalues -- 1.23533 1.24922 1.25840 1.26953 1.27452 Alpha virt. eigenvalues -- 1.27637 1.29471 1.32751 1.34241 1.35884 Alpha virt. eigenvalues -- 1.37154 1.38127 1.38393 1.38989 1.39503 Alpha virt. eigenvalues -- 1.40149 1.40153 1.40730 1.41158 1.41327 Alpha virt. eigenvalues -- 1.43052 1.43902 1.44548 1.44606 1.45153 Alpha virt. eigenvalues -- 1.46443 1.46671 1.47351 1.47557 1.47722 Alpha virt. eigenvalues -- 1.48041 1.48427 1.48805 1.49219 1.49492 Alpha virt. eigenvalues -- 1.49803 1.50062 1.50490 1.50796 1.51019 Alpha virt. eigenvalues -- 1.51330 1.51499 1.51681 1.51819 1.51932 Alpha virt. eigenvalues -- 1.52329 1.52695 1.53046 1.53265 1.53749 Alpha virt. eigenvalues -- 1.53904 1.54529 1.54755 1.54929 1.55280 Alpha virt. eigenvalues -- 1.55419 1.55740 1.55999 1.56154 1.56463 Alpha virt. eigenvalues -- 1.56880 1.57197 1.57565 1.57737 1.58133 Alpha virt. eigenvalues -- 1.58491 1.58952 1.59017 1.59413 1.59561 Alpha virt. eigenvalues -- 1.59605 1.60068 1.60387 1.60559 1.60915 Alpha virt. eigenvalues -- 1.61249 1.61634 1.62046 1.62227 1.62506 Alpha virt. eigenvalues -- 1.62833 1.63234 1.63320 1.63616 1.63669 Alpha virt. eigenvalues -- 1.63948 1.64574 1.64700 1.65219 1.65277 Alpha virt. eigenvalues -- 1.65704 1.66114 1.66555 1.66673 1.66977 Alpha virt. eigenvalues -- 1.67334 1.67884 1.68190 1.68404 1.68589 Alpha virt. eigenvalues -- 1.68882 1.69129 1.69463 1.70175 1.70471 Alpha virt. eigenvalues -- 1.70839 1.71241 1.71761 1.72164 1.72680 Alpha virt. eigenvalues -- 1.73839 1.73971 1.74553 1.75067 1.75136 Alpha virt. eigenvalues -- 1.75941 1.76831 1.77759 1.77982 1.78409 Alpha virt. eigenvalues -- 1.78653 1.78772 1.79180 1.79825 1.80690 Alpha virt. eigenvalues -- 1.81183 1.81753 1.82970 1.83768 1.84308 Alpha virt. eigenvalues -- 1.84820 1.85577 1.86277 1.87027 1.87939 Alpha virt. eigenvalues -- 1.88535 1.88701 1.89038 1.89917 1.90007 Alpha virt. eigenvalues -- 1.90833 1.91373 1.91997 1.92639 1.93189 Alpha virt. eigenvalues -- 1.93956 1.94380 1.94496 1.95351 1.96081 Alpha virt. eigenvalues -- 1.96265 1.97570 1.97810 1.98293 1.99354 Alpha virt. eigenvalues -- 2.00009 2.00355 2.00450 2.01240 2.02499 Alpha virt. eigenvalues -- 2.02960 2.03449 2.03579 2.04018 2.04325 Alpha virt. eigenvalues -- 2.04799 2.04993 2.05506 2.06048 2.06262 Alpha virt. eigenvalues -- 2.06602 2.07352 2.07967 2.08160 2.08634 Alpha virt. eigenvalues -- 2.09195 2.09284 2.09875 2.10424 2.10611 Alpha virt. eigenvalues -- 2.10693 2.10909 2.11611 2.11868 2.12376 Alpha virt. eigenvalues -- 2.12616 2.12782 2.13645 2.14010 2.14261 Alpha virt. eigenvalues -- 2.14866 2.15394 2.15837 2.15988 2.16126 Alpha virt. eigenvalues -- 2.16731 2.17528 2.17590 2.17907 2.18771 Alpha virt. eigenvalues -- 2.19056 2.19966 2.20945 2.21312 2.21912 Alpha virt. eigenvalues -- 2.22149 2.22388 2.22929 2.23144 2.24400 Alpha virt. eigenvalues -- 2.24593 2.25053 2.25392 2.26014 2.27022 Alpha virt. eigenvalues -- 2.27587 2.27953 2.28748 2.29472 2.30463 Alpha virt. eigenvalues -- 2.30845 2.31244 2.31635 2.32140 2.32848 Alpha virt. eigenvalues -- 2.33402 2.34008 2.34073 2.35087 2.35529 Alpha virt. eigenvalues -- 2.35725 2.35851 2.37026 2.37473 2.38315 Alpha virt. eigenvalues -- 2.38421 2.38724 2.39077 2.39209 2.39499 Alpha virt. eigenvalues -- 2.40484 2.40680 2.41063 2.41297 2.41366 Alpha virt. eigenvalues -- 2.41996 2.42438 2.42682 2.43150 2.43308 Alpha virt. eigenvalues -- 2.43983 2.44470 2.44911 2.45416 2.45679 Alpha virt. eigenvalues -- 2.46028 2.46224 2.46835 2.47120 2.47225 Alpha virt. eigenvalues -- 2.47882 2.48105 2.48728 2.49187 2.49471 Alpha virt. eigenvalues -- 2.50220 2.50692 2.51163 2.51546 2.51834 Alpha virt. eigenvalues -- 2.53191 2.53480 2.53787 2.54931 2.55233 Alpha virt. eigenvalues -- 2.55738 2.55851 2.56845 2.57197 2.57725 Alpha virt. eigenvalues -- 2.58481 2.59457 2.59782 2.60005 2.60514 Alpha virt. eigenvalues -- 2.61331 2.61585 2.61713 2.61989 2.62528 Alpha virt. eigenvalues -- 2.62726 2.63215 2.63313 2.64108 2.64405 Alpha virt. eigenvalues -- 2.64757 2.64961 2.65381 2.65580 2.65988 Alpha virt. eigenvalues -- 2.66255 2.66583 2.66977 2.67139 2.67583 Alpha virt. eigenvalues -- 2.67684 2.67903 2.68217 2.68628 2.69149 Alpha virt. eigenvalues -- 2.69166 2.69414 2.69625 2.70602 2.70769 Alpha virt. eigenvalues -- 2.71195 2.71581 2.72038 2.72122 2.72639 Alpha virt. eigenvalues -- 2.73474 2.74137 2.74538 2.75031 2.75450 Alpha virt. eigenvalues -- 2.75771 2.76656 2.76689 2.77257 2.77900 Alpha virt. eigenvalues -- 2.78095 2.78915 2.79038 2.79656 2.80061 Alpha virt. eigenvalues -- 2.81108 2.82607 2.83270 2.83861 2.84650 Alpha virt. eigenvalues -- 2.85984 2.86481 2.86710 2.86962 2.87460 Alpha virt. eigenvalues -- 2.89423 2.89827 2.90532 2.91022 2.92021 Alpha virt. eigenvalues -- 2.92933 2.93119 2.93933 2.94121 2.94769 Alpha virt. eigenvalues -- 2.95182 2.95895 2.96091 2.96847 2.97352 Alpha virt. eigenvalues -- 2.97745 2.99094 3.00426 3.00750 3.01400 Alpha virt. eigenvalues -- 3.01740 3.02687 3.03519 3.04503 3.05424 Alpha virt. eigenvalues -- 3.05611 3.05963 3.06893 3.07553 3.08159 Alpha virt. eigenvalues -- 3.09132 3.09800 3.10147 3.10677 3.12179 Alpha virt. eigenvalues -- 3.12859 3.13222 3.14228 3.14765 3.15451 Alpha virt. eigenvalues -- 3.16133 3.16842 3.17381 3.17919 3.18375 Alpha virt. eigenvalues -- 3.19083 3.19644 3.19786 3.20172 3.20526 Alpha virt. eigenvalues -- 3.21134 3.21326 3.21647 3.22305 3.23028 Alpha virt. eigenvalues -- 3.23284 3.24302 3.24657 3.25249 3.25786 Alpha virt. eigenvalues -- 3.26351 3.27160 3.27382 3.27936 3.28620 Alpha virt. eigenvalues -- 3.29146 3.29861 3.30310 3.30930 3.31452 Alpha virt. eigenvalues -- 3.31827 3.32853 3.33371 3.33833 3.35347 Alpha virt. eigenvalues -- 3.36150 3.37210 3.37796 3.37809 3.38341 Alpha virt. eigenvalues -- 3.38905 3.39331 3.39646 3.40098 3.40313 Alpha virt. eigenvalues -- 3.41604 3.43062 3.43496 3.43950 3.44056 Alpha virt. eigenvalues -- 3.44382 3.44851 3.45008 3.45107 3.45548 Alpha virt. eigenvalues -- 3.46124 3.46268 3.46619 3.46821 3.46898 Alpha virt. eigenvalues -- 3.47254 3.47508 3.48280 3.49267 3.49304 Alpha virt. eigenvalues -- 3.49505 3.49981 3.50302 3.51701 3.51757 Alpha virt. eigenvalues -- 3.52561 3.53230 3.53485 3.53670 3.54299 Alpha virt. eigenvalues -- 3.55378 3.56975 3.57725 3.58524 3.59002 Alpha virt. eigenvalues -- 3.59122 3.59439 3.60171 3.60801 3.61268 Alpha virt. eigenvalues -- 3.61790 3.62428 3.63229 3.63324 3.64290 Alpha virt. eigenvalues -- 3.64641 3.65201 3.65294 3.66048 3.66357 Alpha virt. eigenvalues -- 3.66915 3.68054 3.69677 3.69731 3.69898 Alpha virt. eigenvalues -- 3.70024 3.70890 3.71103 3.71461 3.71566 Alpha virt. eigenvalues -- 3.72060 3.72729 3.73356 3.73582 3.73948 Alpha virt. eigenvalues -- 3.74526 3.74655 3.75135 3.75381 3.75961 Alpha virt. eigenvalues -- 3.76199 3.76432 3.76742 3.76834 3.77477 Alpha virt. eigenvalues -- 3.78656 3.78848 3.80317 3.81911 3.82608 Alpha virt. eigenvalues -- 3.83148 3.83324 3.83911 3.84287 3.85806 Alpha virt. eigenvalues -- 3.86140 3.87071 3.88655 3.89474 3.89823 Alpha virt. eigenvalues -- 3.90601 3.91218 3.93111 3.93622 3.94350 Alpha virt. eigenvalues -- 3.95903 3.97953 4.00765 4.02100 4.05047 Alpha virt. eigenvalues -- 4.08460 4.08824 4.11553 4.16775 4.17904 Alpha virt. eigenvalues -- 4.18235 4.21593 4.22846 4.24079 4.27926 Alpha virt. eigenvalues -- 4.29424 4.30821 4.31967 4.32335 4.35218 Alpha virt. eigenvalues -- 4.36345 4.36897 4.37235 4.37572 4.38244 Alpha virt. eigenvalues -- 4.38492 4.39080 4.39849 4.40036 4.40387 Alpha virt. eigenvalues -- 4.40749 4.41231 4.41676 4.41878 4.43484 Alpha virt. eigenvalues -- 4.43845 4.44790 4.45786 4.46205 4.46993 Alpha virt. eigenvalues -- 4.47390 4.48033 4.49303 4.49457 4.49736 Alpha virt. eigenvalues -- 4.51256 4.53604 4.53888 4.55488 4.56345 Alpha virt. eigenvalues -- 4.57042 4.57844 4.58585 4.58950 4.60136 Alpha virt. eigenvalues -- 4.60529 4.61219 4.62291 4.64667 4.64834 Alpha virt. eigenvalues -- 4.67747 4.70008 4.71300 4.72703 4.73238 Alpha virt. eigenvalues -- 4.80284 4.84295 4.88060 4.94570 5.00424 Alpha virt. eigenvalues -- 5.03204 5.03899 5.09542 5.14633 5.17974 Alpha virt. eigenvalues -- 5.27003 5.31074 5.38618 5.41147 5.54529 Alpha virt. eigenvalues -- 5.59579 5.75365 5.87629 7.88879 7.90456 Alpha virt. eigenvalues -- 7.91910 7.93295 7.95536 7.96831 9.26447 Alpha virt. eigenvalues -- 9.29852 9.38338 9.39774 9.42802 9.45867 Alpha virt. eigenvalues -- 9.59889 9.62986 9.69177 15.84024 15.85580 Alpha virt. eigenvalues -- 19.79973 19.92449 19.95808 22.37238 22.39343 Alpha virt. eigenvalues -- 22.40798 22.42375 22.42935 22.44123 22.44937 Alpha virt. eigenvalues -- 22.45672 22.48566 22.51487 22.54824 22.58695 Alpha virt. eigenvalues -- 22.74604 22.81854 22.84853 22.87199 22.96156 Alpha virt. eigenvalues -- 23.03527 23.33961 29.88666 32.70923 32.88970 Alpha virt. eigenvalues -- 97.21967 106.92932 106.98806 Condensed to atoms (all electrons): Mulliken charges: 1 1 Pd 0.200383 2 Pd 0.269148 3 Ru 0.663825 4 S -0.347306 5 S -0.348972 6 S -0.402940 7 P 0.397197 8 P 0.313129 9 C -0.077066 10 H 0.100223 11 C -0.289592 12 H 0.130296 13 C 0.087712 14 C 0.465849 15 C -0.289632 16 H 0.096919 17 H 0.108097 18 H 0.050745 19 C -0.087198 20 H 0.027019 21 C -0.371370 22 H 0.100422 23 C -0.018552 24 H 0.141189 25 C -0.277116 26 H 0.085395 27 H 0.097175 28 H 0.084222 29 C -0.235271 30 H 0.069615 31 H 0.098039 32 H 0.092689 33 C -0.356653 34 H 0.108261 35 H 0.105136 36 H 0.101244 37 C -0.342751 38 H 0.111029 39 H 0.100522 40 H 0.107901 41 C -0.358657 42 H 0.120358 43 H 0.103815 44 H 0.100937 45 C -0.388429 46 H 0.109150 47 H 0.115005 48 H 0.109062 49 C -0.161917 50 H 0.107485 51 H 0.108889 52 H 0.047267 53 C -0.390446 54 H 0.108804 55 H 0.106496 56 H 0.118760 57 C -0.174906 58 H 0.109389 59 H 0.101074 60 H 0.108137 61 C -0.367235 62 H 0.115096 63 H 0.095523 64 H 0.110178 65 C -0.219993 66 H 0.087626 67 H 0.097530 68 H 0.112038 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pd 0.200383 2 Pd 0.269148 3 Ru 0.663825 4 S -0.347306 5 S -0.348972 6 S -0.402940 7 P 0.397197 8 P 0.313129 9 C 0.023156 11 C -0.159296 13 C 0.087712 14 C 0.465849 15 C -0.033871 19 C -0.060179 21 C -0.270948 23 C 0.122638 25 C -0.010324 29 C 0.025071 33 C -0.042012 37 C -0.023299 41 C -0.033547 45 C -0.055212 49 C 0.101724 53 C -0.056386 57 C 0.143694 61 C -0.046437 65 C 0.077201 Electronic spatial extent (au): = 14550.8722 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8538 Y= 1.3918 Z= -0.4902 Tot= 2.3694 Quadrupole moment (field-independent basis, Debye-Ang): XX= -185.7226 YY= -192.7853 ZZ= -239.2124 XY= -8.5344 XZ= 2.0895 YZ= 1.9661 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 20.1841 YY= 13.1215 ZZ= -33.3056 XY= -8.5344 XZ= 2.0895 YZ= 1.9661 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 148.2663 YYY= 110.7721 ZZZ= 25.7552 XYY= -26.7642 XXY= -8.0289 XXZ= 11.5924 XZZ= 16.1963 YZZ= 11.1219 YYZ= 5.9052 XYZ= -1.5067 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8848.3180 YYYY= -6610.9044 ZZZZ= -2616.4789 XXXY= -24.9477 XXXZ= 57.8383 YYYX= -223.3419 YYYZ= -67.7455 ZZZX= -10.3903 ZZZY= 20.1744 XXYY= -2687.5609 XXZZ= -2100.7199 YYZZ= -1637.6084 XXYZ= -44.3181 YYXZ= -15.4774 ZZXY= -61.7769 N-N= 5.039034559959D+03 E-N=-1.698093652594D+04 KE= 2.744304160945D+03 1\1\GINC-NOTCH071\Stability\RMN15L\GenECP\C19H41P2Pd2Ru1S3(1+)\U602137 8\09-Feb-2020\0\\#mn15l/genECP stable=opt\\fff\\1,1\Pd,0,-0.436086,1.4 98152,-0.043082\Pd,0,1.70259,-0.195612,0.136681\Ru,0,-0.874131,-1.2645 62,0.03154\S,0,-1.829532,0.378622,1.410115\S,0,0.78041,-1.716777,1.599 659\S,0,1.444796,1.54568,-1.386398\P,0,-1.48709,3.502528,-0.001974\P,0 ,3.971016,-0.431459,0.206502\C,0,-0.773581,-3.166434,-1.055479\H,0,-0. 142353,-4.028122,-0.815511\C,0,-2.053197,-3.04794,-0.425721\H,0,-2.388 922,-3.822267,0.268028\C,0,-0.248259,-2.155807,-1.905556\C,0,-2.867288 ,-1.900125,-0.672203\C,0,1.118641,-2.27689,-2.533921\H,0,1.516442,-1.2 81294,-2.7934\H,0,1.06775,-2.884794,-3.454502\H,0,1.831052,-2.764715,- 1.843996\C,0,-4.233757,-1.701994,-0.036509\H,0,-4.347766,-0.60949,0.12 253\C,0,-2.359071,-0.889354,-1.547319\H,0,-2.92965,0.041745,-1.663154\ C,0,-1.056481,-0.986273,-2.110292\H,0,-0.647966,-0.149968,-2.689389\C, 0,-5.305034,-2.169404,-1.042042\H,0,-5.223163,-1.633994,-2.0029\H,0,-6 .314111,-2.000601,-0.632471\H,0,-5.192546,-3.250185,-1.240396\C,0,-4.3 9856,-2.416137,1.309462\H,0,-4.447172,-3.510918,1.173108\H,0,-5.342986 ,-2.107291,1.7838\H,0,-3.566858,-2.183107,1.996182\C,0,4.647107,-1.995 669,0.853404\H,0,5.750116,-1.994931,0.794448\H,0,4.341467,-2.13339,1.9 02873\H,0,4.259912,-2.843215,0.263911\C,0,4.703919,-0.350725,-1.461884 \H,0,4.262532,-1.142211,-2.091034\H,0,4.469166,0.618374,-1.930713\H,0, 5.799473,-0.486301,-1.425206\C,0,4.903424,0.817491,1.1509\H,0,4.629384 ,0.761247,2.215832\H,0,5.989563,0.643344,1.048549\H,0,4.666368,1.82957 3,0.788291\C,0,-0.658436,4.945752,-0.739208\H,0,0.259128,5.174288,-0.1 72855\H,0,-0.373551,4.717198,-1.779114\H,0,-1.316756,5.832249,-0.72688 5\C,0,1.461641,-3.382307,1.368214\H,0,2.281297,-3.53559,2.086984\H,0,0 .670111,-4.120416,1.57713\H,0,1.839888,-3.530243,0.344793\C,0,-1.98720 3,4.07618,1.652611\H,0,-2.504189,5.050149,1.593165\H,0,-2.672207,3.331 489,2.091617\H,0,-1.109139,4.172221,2.310664\C,0,-0.978297,0.640758,2. 993878\H,0,-1.161027,-0.224565,3.650309\H,0,0.105742,0.764296,2.84656\ H,0,-1.398211,1.546997,3.458731\C,0,-3.078676,3.390097,-0.883351\H,0,- 2.91004,3.1426,-1.94347\H,0,-3.673188,2.579655,-0.425163\H,0,-3.644146 ,4.336619,-0.817887\C,0,2.499573,2.952625,-0.925513\H,0,3.539218,2.742 989,-1.229313\H,0,2.461539,3.139196,0.158559\H,0,2.159935,3.847768,-1. 470727\\Version=ES64L-G16RevB.01\State=1-A\HF=-2974.9624851\RMSD=9.418 e-09\Dipole=0.729346,0.5475574,-0.1928409\Quadrupole=15.0064115,9.7555 048,-24.7619163,-6.3451165,1.553516,1.4617243\PG=C01 [X(C19H41P2Pd2Ru1 S3)]\\@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 23 hours 20 minutes 41.7 seconds. Elapsed time: 0 days 0 hours 43 minutes 55.9 seconds. File lengths (MBytes): RWF= 6268 Int= 0 D2E= 0 Chk= 214 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 9 19:44:56 2020.