Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6932. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 13-May-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mp3214\2ndyearlab\CIS_SQ_PHPE_631FREQUENCY.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 pop =(full,nbo) ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- cis sq 321 optom phpe --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni 0.50681 -0.00004 -0.00003 Cl 1.92942 -1.66952 -0.07583 Cl 1.92923 1.66964 0.07595 P -1.01753 -1.48454 0.00948 H -1.20891 -2.21664 -1.18089 H -0.96728 -2.5167 0.96274 P -1.01752 1.4845 -0.00969 H -1.20858 2.21703 1.18045 H -0.96742 2.5163 -0.96334 C -2.68992 0.70166 -0.31624 H -3.51098 1.32027 0.05969 H -2.80491 0.62705 -1.40424 C -2.68982 -0.70172 0.3166 H -2.80443 -0.62711 1.40463 H -3.51101 -1.32032 -0.05906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 28 0 0.506810 -0.000035 -0.000031 2 17 0 1.929418 -1.669520 -0.075833 3 17 0 1.929229 1.669642 0.075952 4 15 0 -1.017534 -1.484539 0.009479 5 1 0 -1.208914 -2.216644 -1.180893 6 1 0 -0.967281 -2.516696 0.962735 7 15 0 -1.017516 1.484496 -0.009694 8 1 0 -1.208582 2.217034 1.180453 9 1 0 -0.967419 2.516298 -0.963344 10 6 0 -2.689916 0.701662 -0.316243 11 1 0 -3.510980 1.320265 0.059689 12 1 0 -2.804908 0.627051 -1.404239 13 6 0 -2.689817 -0.701715 0.316595 14 1 0 -2.804427 -0.627111 1.404632 15 1 0 -3.511010 -1.320316 -0.059057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194707 0.000000 3 Cl 2.194737 3.342610 0.000000 4 P 2.127785 2.953984 4.317023 0.000000 5 H 3.041628 3.371888 5.150808 1.410528 0.000000 6 H 3.071391 3.191739 5.167357 1.405906 2.177971 7 P 2.127791 4.317014 2.953798 2.969097 3.886744 8 H 3.041629 5.150786 3.371264 3.887071 5.023291 9 H 3.071360 5.167244 3.191791 4.117717 4.744090 10 C 3.288073 5.197937 4.735747 2.771720 3.384892 11 H 4.229586 6.209276 5.451440 3.753228 4.398668 12 H 3.651371 5.427038 5.068532 3.106786 3.268590 13 C 3.288013 4.735819 5.197772 1.871808 2.594331 14 H 3.651108 5.068302 5.426598 2.423762 3.428880 15 H 4.229599 5.451649 6.209209 2.499818 2.713221 6 7 8 9 10 6 H 0.000000 7 P 4.117970 0.000000 8 H 4.744874 1.410520 0.000000 9 H 5.388952 1.405907 2.177977 0.000000 10 C 3.867956 1.871823 2.594379 2.584306 0.000000 11 H 4.691286 2.499830 2.713180 2.991119 1.094596 12 H 4.343108 2.423786 3.428839 2.672079 1.096597 13 C 2.584334 2.771746 3.385174 3.867881 1.539465 14 H 2.672248 3.106808 3.268966 4.343147 2.177191 15 H 2.990977 3.753255 4.398909 4.691183 2.197438 11 12 13 14 15 11 H 0.000000 12 H 1.766966 0.000000 13 C 2.197433 2.177185 0.000000 14 H 2.469891 3.076147 1.096597 0.000000 15 H 2.643250 2.469885 1.094596 1.766969 0.000000 Stoichiometry C2H8Cl2NiP2 Framework group C1[X(C2H8Cl2NiP2)] Deg. of freedom 39 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 28 0 -0.506810 -0.000035 0.000031 2 17 0 -1.929418 -1.669521 0.075833 3 17 0 -1.929229 1.669641 -0.075952 4 15 0 1.017534 -1.484539 -0.009479 5 1 0 1.208915 -2.216644 1.180893 6 1 0 0.967282 -2.516696 -0.962735 7 15 0 1.017516 1.484496 0.009694 8 1 0 1.208582 2.217034 -1.180453 9 1 0 0.967419 2.516298 0.963344 10 6 0 2.689916 0.701663 0.316243 11 1 0 3.510980 1.320266 -0.059689 12 1 0 2.804908 0.627052 1.404239 13 6 0 2.689817 -0.701714 -0.316595 14 1 0 2.804427 -0.627110 -1.404632 15 1 0 3.511010 -1.320315 0.059057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238909 0.8893312 0.5451354 Standard basis: 6-31G(d) (6D, 7F) There are 161 symmetry adapted cartesian basis functions of A symmetry. There are 158 symmetry adapted basis functions of A symmetry. 158 basis functions, 400 primitive gaussians, 161 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1022.3143740886 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 158 RedAO= T EigKep= 1.32D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 ExpMin= 4.52D-02 ExpMax= 7.14D+04 ExpMxC= 1.07D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Keep R1 ints in memory in canonical form, NReq=81119809. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -3192.35226714 A.U. after 17 cycles NFock= 17 Conv=0.33D-09 -V/T= 2.0026 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 158 NBasis= 158 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 158 NOA= 56 NOB= 56 NVA= 102 NVB= 102 **** Warning!!: The largest alpha MO coefficient is 0.21613090D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=81027533. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.19D-14 2.08D-09 XBig12= 1.55D+02 6.10D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.19D-14 2.08D-09 XBig12= 3.46D+01 1.52D+00. 45 vectors produced by pass 2 Test12= 1.19D-14 2.08D-09 XBig12= 8.74D-01 2.08D-01. 45 vectors produced by pass 3 Test12= 1.19D-14 2.08D-09 XBig12= 6.67D-03 2.81D-02. 45 vectors produced by pass 4 Test12= 1.19D-14 2.08D-09 XBig12= 3.51D-05 1.21D-03. 43 vectors produced by pass 5 Test12= 1.19D-14 2.08D-09 XBig12= 8.54D-08 5.96D-05. 14 vectors produced by pass 6 Test12= 1.19D-14 2.08D-09 XBig12= 9.98D-11 1.62D-06. 3 vectors produced by pass 7 Test12= 1.19D-14 2.08D-09 XBig12= 1.14D-13 4.61D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 285 with 48 vectors. Isotropic polarizability for W= 0.000000 113.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -299.86217-101.46936-101.46935 -77.14786 -77.14786 Alpha occ. eigenvalues -- -35.81761 -31.25571 -31.25368 -31.22684 -10.25085 Alpha occ. eigenvalues -- -10.25064 -9.38682 -9.38682 -7.14737 -7.14736 Alpha occ. eigenvalues -- -7.14276 -7.14275 -7.14237 -7.14236 -6.62097 Alpha occ. eigenvalues -- -6.62096 -4.78293 -4.78293 -4.78252 -4.78252 Alpha occ. eigenvalues -- -4.77975 -4.77974 -4.02187 -2.62693 -2.62424 Alpha occ. eigenvalues -- -2.57633 -0.84161 -0.74668 -0.73966 -0.72797 Alpha occ. eigenvalues -- -0.67775 -0.62222 -0.51414 -0.51128 -0.46672 Alpha occ. eigenvalues -- -0.43889 -0.41675 -0.40393 -0.39661 -0.39143 Alpha occ. eigenvalues -- -0.35744 -0.32344 -0.31616 -0.30655 -0.28729 Alpha occ. eigenvalues -- -0.28668 -0.24668 -0.24368 -0.24126 -0.23905 Alpha occ. eigenvalues -- -0.23133 Alpha virt. eigenvalues -- -0.07224 -0.04672 -0.02356 0.03057 0.03074 Alpha virt. eigenvalues -- 0.04237 0.04481 0.05200 0.08028 0.10126 Alpha virt. eigenvalues -- 0.10507 0.11199 0.11407 0.13878 0.14164 Alpha virt. eigenvalues -- 0.18091 0.19247 0.21757 0.24810 0.25497 Alpha virt. eigenvalues -- 0.28670 0.29906 0.32294 0.34144 0.40767 Alpha virt. eigenvalues -- 0.43390 0.44452 0.44857 0.46830 0.50125 Alpha virt. eigenvalues -- 0.52305 0.52714 0.54887 0.55840 0.55877 Alpha virt. eigenvalues -- 0.57082 0.58502 0.60707 0.61495 0.65882 Alpha virt. eigenvalues -- 0.66888 0.67926 0.70886 0.71077 0.72729 Alpha virt. eigenvalues -- 0.73556 0.77852 0.77890 0.81748 0.83519 Alpha virt. eigenvalues -- 0.85834 0.86462 0.86597 0.90290 0.90490 Alpha virt. eigenvalues -- 0.91986 0.94023 0.94355 0.95641 0.96431 Alpha virt. eigenvalues -- 0.97152 0.99148 0.99753 1.00187 1.06498 Alpha virt. eigenvalues -- 1.09143 1.14167 1.14608 1.17786 1.22331 Alpha virt. eigenvalues -- 1.22693 1.32379 1.47964 1.52213 1.55628 Alpha virt. eigenvalues -- 1.85504 1.89697 1.89881 1.90157 1.95403 Alpha virt. eigenvalues -- 1.96921 2.10287 2.15472 2.17562 2.22348 Alpha virt. eigenvalues -- 2.23201 2.28820 2.34305 2.37353 2.37644 Alpha virt. eigenvalues -- 2.39107 2.39267 2.52001 2.55042 2.56515 Alpha virt. eigenvalues -- 3.44364 3.45493 4.11982 4.33029 4.34853 Alpha virt. eigenvalues -- 4.36684 32.59212 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -299.86217-101.46936-101.46935 -77.14786 -77.14786 1 1 Ni 1S 0.99631 0.00000 0.00000 0.00000 0.00000 2 2S -0.01178 -0.00002 -0.00002 0.00000 0.00001 3 2PX -0.00001 0.00000 0.00000 0.00000 -0.00001 4 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.02375 -0.00016 -0.00014 0.00000 -0.00003 7 3PX -0.00001 -0.00001 -0.00001 0.00000 0.00007 8 3PY 0.00000 0.00000 0.00000 0.00007 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00234 -0.00001 -0.00001 0.00000 0.00009 11 4PX -0.00022 -0.00009 -0.00008 0.00000 0.00007 12 4PY 0.00000 0.00007 -0.00008 0.00014 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 14 5S 0.00059 -0.00016 -0.00014 0.00000 -0.00152 15 5PX 0.00004 0.00015 0.00013 0.00000 -0.00089 16 5PY 0.00000 -0.00018 0.00021 -0.00089 0.00000 17 5PZ 0.00000 0.00001 -0.00001 0.00002 0.00000 18 6XX 0.00908 -0.00008 -0.00007 0.00000 -0.00003 19 6YY 0.00908 -0.00009 -0.00008 0.00000 -0.00003 20 6ZZ 0.00905 -0.00008 -0.00007 0.00000 -0.00004 21 6XY 0.00000 0.00001 -0.00001 0.00002 0.00000 22 6XZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 6YZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 7XX 0.00177 0.00000 0.00000 0.00000 0.00002 25 7YY 0.00178 0.00003 0.00002 0.00000 0.00001 26 7ZZ 0.00185 -0.00004 -0.00004 0.00000 -0.00007 27 7XY 0.00000 -0.00005 0.00006 0.00006 0.00000 28 7XZ 0.00000 0.00000 0.00000 0.00001 0.00000 29 7YZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 8F 0 0.00000 0.00000 0.00000 0.00000 0.00000 31 8F+1 -0.00001 0.00001 0.00001 0.00000 0.00003 32 8F-1 0.00000 -0.00001 0.00002 0.00003 0.00000 33 8F+2 0.00000 0.00000 0.00000 0.00000 0.00000 34 8F-2 0.00000 0.00000 0.00000 0.00000 0.00000 35 8F+3 -0.00001 0.00002 0.00002 0.00000 0.00005 36 8F-3 0.00000 0.00001 -0.00001 -0.00005 0.00000 37 2 Cl 1S 0.00000 0.06822 0.99366 0.00000 0.00000 38 2S 0.00000 0.00104 0.01512 0.00001 0.00000 39 2PX 0.00000 0.00000 0.00003 0.00000 0.00001 40 2PY 0.00000 0.00000 0.00002 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.00144 -0.02101 -0.00002 0.00004 43 3PX 0.00001 0.00001 -0.00003 0.00001 -0.00006 44 3PY 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00005 0.00010 0.00180 -0.00011 -0.00005 47 4PX 0.00007 -0.00002 0.00002 0.00014 0.00005 48 4PY 0.00012 0.00000 0.00002 0.00006 0.00006 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 50 5XX 0.00001 0.00053 0.00751 0.00005 -0.00003 51 5YY 0.00001 0.00051 0.00751 0.00003 -0.00001 52 5ZZ 0.00002 0.00053 0.00752 0.00002 -0.00001 53 5XY 0.00000 0.00000 -0.00001 0.00000 0.00001 54 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 3 Cl 1S 0.00000 0.99366 -0.06822 0.00000 0.00000 57 2S 0.00000 0.01512 -0.00103 -0.00001 0.00000 58 2PX 0.00000 0.00003 0.00000 0.00000 0.00001 59 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 -0.02101 0.00145 0.00002 0.00004 62 3PX 0.00001 -0.00003 0.00001 -0.00001 -0.00006 63 3PY 0.00000 0.00003 0.00000 -0.00002 0.00001 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4S 0.00005 0.00179 -0.00015 0.00010 -0.00005 66 4PX 0.00007 0.00002 -0.00002 -0.00014 0.00005 67 4PY -0.00012 -0.00002 0.00000 0.00006 -0.00006 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 69 5XX 0.00001 0.00751 -0.00050 -0.00005 -0.00003 70 5YY 0.00001 0.00750 -0.00052 -0.00003 -0.00001 71 5ZZ 0.00002 0.00752 -0.00051 -0.00002 -0.00001 72 5XY 0.00000 0.00001 0.00000 0.00000 -0.00001 73 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4 P 1S 0.00000 0.00000 0.00000 -0.70252 0.70637 76 2S -0.00002 0.00000 -0.00001 -0.00996 0.01001 77 2PX -0.00001 0.00000 0.00000 -0.00001 0.00001 78 2PY 0.00001 0.00000 0.00000 0.00001 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00004 0.00001 0.00004 0.01930 -0.01934 81 3PX 0.00000 0.00000 0.00003 -0.00005 0.00003 82 3PY 0.00001 0.00000 0.00001 0.00006 -0.00016 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 84 4S 0.00056 0.00003 0.00006 -0.00405 0.00403 85 4PX -0.00010 0.00000 -0.00001 0.00028 -0.00024 86 4PY 0.00019 0.00001 0.00000 -0.00011 0.00030 87 4PZ 0.00001 0.00000 -0.00001 -0.00008 -0.00005 88 5XX -0.00005 0.00000 -0.00004 -0.00656 0.00659 89 5YY -0.00005 0.00000 -0.00002 -0.00659 0.00657 90 5ZZ -0.00005 -0.00001 -0.00003 -0.00659 0.00657 91 5XY 0.00002 0.00000 0.00000 0.00001 0.00000 92 5XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 93 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 5 H 1S 0.00001 0.00001 0.00000 -0.00011 0.00010 95 2S -0.00014 -0.00005 0.00001 0.00028 -0.00007 96 6 H 1S 0.00000 0.00001 0.00000 -0.00010 0.00010 97 2S 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1S 0.00000 -0.00012 0.00000 -0.00013 -0.00036 156 2S 0.00010 -0.00161 0.00000 -0.00127 -0.00493 157 15 H 1S 0.00000 -0.00012 -0.00006 -0.00034 0.00000 158 2S 0.00011 -0.00187 -0.00116 -0.00433 0.00010 126 127 128 129 130 126 3S 0.38504 127 3PX 0.00000 0.12749 128 3PY 0.00000 0.00000 0.10679 129 3PZ 0.00000 0.00000 0.00000 0.12090 130 4XX -0.00045 0.00000 0.00000 0.00000 0.00112 131 4YY -0.00264 0.00000 0.00000 0.00000 0.00004 132 4ZZ 0.00034 0.00000 0.00000 0.00000 -0.00019 133 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 134 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 136 11 H 1S 0.03326 0.03917 0.02076 0.00883 0.00175 137 2S 0.00429 0.03813 0.01540 0.00726 0.00188 138 12 H 1S 0.03703 0.00044 0.00060 0.06777 -0.00088 139 2S 0.01035 0.00062 0.00057 0.05967 -0.00216 140 13 C 1S 0.00008 0.00000 -0.00140 -0.00035 0.00000 141 2S 0.00174 0.00000 0.01843 0.00415 -0.00024 142 2PX 0.00000 0.00191 0.00000 0.00000 0.00000 143 2PY 0.02113 0.00000 0.02000 0.00824 -0.00056 144 2PZ 0.00580 0.00000 0.00886 -0.00408 -0.00004 145 3S -0.00486 0.00000 0.00834 0.00462 -0.00098 146 3PX 0.00000 0.00259 0.00000 0.00000 0.00000 147 3PY 0.00834 0.00000 0.00536 0.00441 -0.00113 148 3PZ 0.00462 0.00000 0.00441 -0.01008 -0.00006 149 4XX -0.00098 0.00000 -0.00113 -0.00006 0.00001 150 4YY 0.00287 0.00000 -0.00001 0.00105 0.00001 151 4ZZ -0.00074 0.00000 0.00001 -0.00064 -0.00001 152 4XY 0.00000 0.00083 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00010 0.00000 0.00000 0.00000 154 4YZ 0.00044 0.00000 0.00024 0.00016 -0.00002 155 14 H 1S -0.00243 0.00004 -0.00129 -0.00357 0.00000 156 2S -0.00511 0.00008 -0.00161 -0.00905 -0.00012 157 15 H 1S -0.00159 -0.00060 -0.00346 0.00009 0.00001 158 2S -0.00421 -0.00270 -0.00930 0.00033 0.00025 131 132 133 134 135 131 4YY 0.00102 132 4ZZ -0.00022 0.00183 133 4XY 0.00000 0.00000 0.00120 134 4XZ 0.00000 0.00000 0.00000 0.00029 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00054 136 11 H 1S 0.00005 -0.00083 0.00290 0.00091 0.00068 137 2S 0.00035 -0.00174 0.00058 0.00016 0.00012 138 12 H 1S -0.00103 0.00737 0.00000 0.00009 0.00006 139 2S -0.00232 0.00577 0.00000 0.00002 0.00000 140 13 C 1S -0.00008 0.00000 0.00000 0.00000 -0.00004 141 2S 0.00176 -0.00019 0.00000 0.00000 0.00078 142 2PX 0.00000 0.00000 0.00111 0.00014 0.00000 143 2PY 0.00019 -0.00014 0.00000 0.00000 0.00138 144 2PZ 0.00132 -0.00010 0.00000 0.00000 0.00001 145 3S 0.00287 -0.00074 0.00000 0.00000 0.00044 146 3PX 0.00000 0.00000 0.00083 0.00010 0.00000 147 3PY -0.00001 0.00001 0.00000 0.00000 0.00024 148 3PZ 0.00105 -0.00064 0.00000 0.00000 0.00016 149 4XX 0.00001 -0.00001 0.00000 0.00000 -0.00002 150 4YY 0.00005 -0.00010 0.00000 0.00000 -0.00005 151 4ZZ -0.00010 0.00003 0.00000 0.00000 0.00000 152 4XY 0.00000 0.00000 -0.00014 0.00001 0.00000 153 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 154 4YZ -0.00005 0.00000 0.00000 0.00000 0.00000 155 14 H 1S -0.00002 0.00007 0.00000 0.00000 0.00005 156 2S -0.00039 0.00081 0.00001 0.00000 0.00015 157 15 H 1S 0.00005 0.00000 0.00004 0.00000 0.00000 158 2S 0.00022 -0.00021 0.00018 0.00000 -0.00002 136 137 138 139 140 136 11 H 1S 0.20914 137 2S 0.09545 0.11484 138 12 H 1S -0.00041 -0.00521 0.20934 139 2S -0.00578 -0.01394 0.09616 0.11899 140 13 C 1S 0.00000 0.00011 0.00000 0.00010 2.05179 141 2S -0.00012 -0.00187 -0.00012 -0.00161 -0.01175 142 2PX -0.00006 -0.00116 0.00000 0.00000 0.00000 143 2PY -0.00034 -0.00434 -0.00013 -0.00127 0.00000 144 2PZ 0.00000 0.00010 -0.00036 -0.00493 0.00000 145 3S -0.00159 -0.00421 -0.00243 -0.00511 -0.03614 146 3PX -0.00060 -0.00270 0.00004 0.00008 0.00000 147 3PY -0.00346 -0.00930 -0.00129 -0.00161 0.00000 148 3PZ 0.00009 0.00033 -0.00357 -0.00905 0.00000 149 4XX 0.00001 0.00025 0.00000 -0.00012 -0.00137 150 4YY 0.00005 0.00022 -0.00002 -0.00039 -0.00128 151 4ZZ 0.00000 -0.00021 0.00007 0.00081 -0.00146 152 4XY 0.00004 0.00018 0.00000 0.00001 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 -0.00002 0.00005 0.00015 0.00000 155 14 H 1S -0.00001 -0.00089 0.00000 0.00035 -0.00171 156 2S -0.00078 -0.00389 0.00035 0.00349 -0.00067 157 15 H 1S 0.00000 -0.00014 -0.00001 -0.00078 -0.00176 158 2S -0.00014 -0.00066 -0.00089 -0.00389 -0.00084 141 142 143 144 145 141 2S 0.30026 142 2PX 0.00000 0.39186 143 2PY 0.00000 0.00000 0.37955 144 2PZ 0.00000 0.00000 0.00000 0.40524 145 3S 0.24703 0.00000 0.00000 0.00000 0.38502 146 3PX 0.00000 0.12307 0.00000 0.00000 0.00000 147 3PY 0.00000 0.00000 0.10672 0.00000 0.00000 148 3PZ 0.00000 0.00000 0.00000 0.11667 0.00000 149 4XX -0.00160 0.00000 0.00000 0.00000 -0.00045 150 4YY -0.00300 0.00000 0.00000 0.00000 -0.00264 151 4ZZ 0.00038 0.00000 0.00000 0.00000 0.00034 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 14 H 1S 0.02747 0.00099 0.00056 0.09503 0.03703 156 2S 0.01072 0.00071 0.00044 0.05378 0.01035 157 15 H 1S 0.02899 0.05400 0.03044 0.01216 0.03326 158 2S 0.01278 0.03179 0.01562 0.00660 0.00428 146 147 148 149 150 146 3PX 0.12746 147 3PY 0.00000 0.10679 148 3PZ 0.00000 0.00000 0.12091 149 4XX 0.00000 0.00000 0.00000 0.00112 150 4YY 0.00000 0.00000 0.00000 0.00004 0.00102 151 4ZZ 0.00000 0.00000 0.00000 -0.00019 -0.00022 152 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 14 H 1S 0.00044 0.00060 0.06777 -0.00088 -0.00103 156 2S 0.00062 0.00057 0.05967 -0.00216 -0.00232 157 15 H 1S 0.03919 0.02076 0.00881 0.00175 0.00005 158 2S 0.03815 0.01539 0.00725 0.00188 0.00035 151 152 153 154 155 151 4ZZ 0.00183 152 4XY 0.00000 0.00120 153 4XZ 0.00000 0.00000 0.00029 154 4YZ 0.00000 0.00000 0.00000 0.00054 155 14 H 1S 0.00737 0.00000 0.00009 0.00006 0.20934 156 2S 0.00577 0.00000 0.00002 0.00000 0.09615 157 15 H 1S -0.00083 0.00290 0.00091 0.00068 -0.00041 158 2S -0.00174 0.00058 0.00016 0.00012 -0.00521 156 157 158 156 2S 0.11899 157 15 H 1S -0.00578 0.20914 158 2S -0.01394 0.09545 0.11485 Gross orbital populations: 1 1 1 Ni 1S 2.00033 2 2S 1.99932 3 2PX 1.99943 4 2PY 1.99943 5 2PZ 1.99965 6 3S 1.98244 7 3PX 1.99962 8 3PY 1.99978 9 3PZ 1.99820 10 4S 0.43597 11 4PX 0.32436 12 4PY 0.33824 13 4PZ 0.09254 14 5S 0.15280 15 5PX 0.00654 16 5PY -0.01245 17 5PZ 0.05024 18 6XX 0.84912 19 6YY 0.83265 20 6ZZ 0.78940 21 6XY 0.48677 22 6XZ 1.18391 23 6YZ 1.25774 24 7XX 0.44171 25 7YY 0.43914 26 7ZZ 0.45375 27 7XY 0.39395 28 7XZ 0.63915 29 7YZ 0.66068 30 8F 0 0.00062 31 8F+1 0.00086 32 8F-1 0.00097 33 8F+2 0.00006 34 8F-2 0.00080 35 8F+3 0.00190 36 8F-3 0.00184 37 2 Cl 1S 1.99864 38 2S 1.98844 39 2PX 1.99075 40 2PY 1.99097 41 2PZ 1.99172 42 3S 1.44874 43 3PX 1.17678 44 3PY 1.19163 45 3PZ 1.24432 46 4S 0.56088 47 4PX 0.57088 48 4PY 0.55957 49 4PZ 0.68834 50 5XX -0.01058 51 5YY -0.01053 52 5ZZ -0.02183 53 5XY 0.00434 54 5XZ 0.00107 55 5YZ 0.00100 56 3 Cl 1S 1.99864 57 2S 1.98844 58 2PX 1.99075 59 2PY 1.99097 60 2PZ 1.99172 61 3S 1.44875 62 3PX 1.17679 63 3PY 1.19161 64 3PZ 1.24433 65 4S 0.56089 66 4PX 0.57089 67 4PY 0.55955 68 4PZ 0.68834 69 5XX -0.01058 70 5YY -0.01053 71 5ZZ -0.02183 72 5XY 0.00434 73 5XZ 0.00107 74 5YZ 0.00100 75 4 P 1S 1.99856 76 2S 1.99010 77 2PX 1.98877 78 2PY 1.98930 79 2PZ 1.98900 80 3S 1.22063 81 3PX 0.81848 82 3PY 0.86298 83 3PZ 0.78846 84 4S 0.32077 85 4PX 0.20827 86 4PY 0.23818 87 4PZ 0.21807 88 5XX 0.01626 89 5YY 0.01608 90 5ZZ 0.01521 91 5XY 0.02474 92 5XZ 0.01411 93 5YZ 0.06006 94 5 H 1S 0.51151 95 2S 0.43592 96 6 H 1S 0.51120 97 2S 0.42630 98 7 P 1S 1.99856 99 2S 1.99010 100 2PX 1.98877 101 2PY 1.98930 102 2PZ 1.98900 103 3S 1.22063 104 3PX 0.81845 105 3PY 0.86299 106 3PZ 0.78848 107 4S 0.32078 108 4PX 0.20827 109 4PY 0.23819 110 4PZ 0.21808 111 5XX 0.01626 112 5YY 0.01606 113 5ZZ 0.01521 114 5XY 0.02475 115 5XZ 0.01410 116 5YZ 0.06008 117 8 H 1S 0.51150 118 2S 0.43589 119 9 H 1S 0.51120 120 2S 0.42631 121 10 C 1S 1.99205 122 2S 0.67422 123 2PX 0.68914 124 2PY 0.68171 125 2PZ 0.71925 126 3S 0.66820 127 3PX 0.35631 128 3PY 0.30096 129 3PZ 0.36439 130 4XX 0.00145 131 4YY -0.00224 132 4ZZ 0.00854 133 4XY 0.00920 134 4XZ 0.00235 135 4YZ 0.00469 136 11 H 1S 0.51966 137 2S 0.28185 138 12 H 1S 0.52020 139 2S 0.27928 140 13 C 1S 1.99205 141 2S 0.67422 142 2PX 0.68914 143 2PY 0.68171 144 2PZ 0.71924 145 3S 0.66819 146 3PX 0.35630 147 3PY 0.30096 148 3PZ 0.36439 149 4XX 0.00146 150 4YY -0.00224 151 4ZZ 0.00854 152 4XY 0.00920 153 4XZ 0.00235 154 4YZ 0.00469 155 14 H 1S 0.52020 156 2S 0.27927 157 15 H 1S 0.51966 158 2S 0.28185 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.232905 0.189260 0.189226 0.104328 0.000244 -0.003967 2 Cl 0.189260 17.202392 -0.025048 0.010585 -0.004621 -0.007979 3 Cl 0.189226 -0.025048 17.202408 -0.001421 -0.000026 -0.000019 4 P 0.104328 0.010585 -0.001421 14.033791 0.255607 0.271267 5 H 0.000244 -0.004621 -0.000026 0.255607 0.766567 -0.044714 6 H -0.003967 -0.007979 -0.000019 0.271267 -0.044714 0.744456 7 P 0.104343 -0.001421 0.010603 -0.010352 0.001420 0.001017 8 H 0.000234 -0.000026 -0.004630 0.001423 -0.000013 0.000028 9 H -0.003961 -0.000019 -0.007980 0.001015 0.000028 -0.000005 10 C -0.007613 0.000048 0.002009 -0.067805 -0.002393 0.002435 11 H -0.001325 -0.000001 -0.000019 0.006081 -0.000065 -0.000042 12 H 0.003358 -0.000008 -0.000008 -0.003355 0.001362 -0.000099 13 C -0.007608 0.002008 0.000048 0.231266 -0.024956 -0.022744 14 H 0.003357 -0.000008 -0.000008 -0.035450 0.001571 -0.002421 15 H -0.001326 -0.000019 -0.000001 -0.018949 -0.002585 0.000283 7 8 9 10 11 12 1 Ni 0.104343 0.000234 -0.003961 -0.007613 -0.001325 0.003358 2 Cl -0.001421 -0.000026 -0.000019 0.000048 -0.000001 -0.000008 3 Cl 0.010603 -0.004630 -0.007980 0.002009 -0.000019 -0.000008 4 P -0.010352 0.001423 0.001015 -0.067805 0.006081 -0.003355 5 H 0.001420 -0.000013 0.000028 -0.002393 -0.000065 0.001362 6 H 0.001017 0.000028 -0.000005 0.002435 -0.000042 -0.000099 7 P 14.033779 0.255649 0.271236 0.231238 -0.018951 -0.035443 8 H 0.255649 0.766511 -0.044714 -0.024954 -0.002586 0.001571 9 H 0.271236 -0.044714 0.744499 -0.022748 0.000284 -0.002422 10 C 0.231238 -0.024954 -0.022748 5.343196 0.363687 0.371310 11 H -0.018951 -0.002586 0.000284 0.363687 0.514886 -0.025334 12 H -0.035443 0.001571 -0.002422 0.371310 -0.025334 0.520643 13 C -0.067805 -0.002392 0.002436 0.341103 -0.028599 -0.030709 14 H -0.003354 0.001361 -0.000099 -0.030706 -0.005576 0.004187 15 H 0.006083 -0.000065 -0.000042 -0.028600 -0.000935 -0.005576 13 14 15 1 Ni -0.007608 0.003357 -0.001326 2 Cl 0.002008 -0.000008 -0.000019 3 Cl 0.000048 -0.000008 -0.000001 4 P 0.231266 -0.035450 -0.018949 5 H -0.024956 0.001571 -0.002585 6 H -0.022744 -0.002421 0.000283 7 P -0.067805 -0.003354 0.006083 8 H -0.002392 0.001361 -0.000065 9 H 0.002436 -0.000099 -0.000042 10 C 0.341103 -0.030706 -0.028600 11 H -0.028599 -0.005576 -0.000935 12 H -0.030709 0.004187 -0.005576 13 C 5.343159 0.371313 0.363680 14 H 0.371313 0.520632 -0.025335 15 H 0.363680 -0.025335 0.514896 Mulliken charges: 1 1 Ni 0.198545 2 Cl -0.365144 3 Cl -0.365134 4 P 0.221970 5 H 0.052574 6 H 0.062502 7 P 0.221957 8 H 0.052602 9 H 0.062492 10 C -0.470209 11 H 0.198494 12 H 0.200524 13 C -0.470200 14 H 0.200536 15 H 0.198491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.198545 2 Cl -0.365144 3 Cl -0.365134 4 P 0.337046 7 P 0.337051 10 C -0.071191 13 C -0.071173 APT charges: 1 1 Ni 0.165118 2 Cl -0.565176 3 Cl -0.565199 4 P 0.915533 5 H -0.157287 6 H -0.144253 7 P 0.915572 8 H -0.157266 9 H -0.144265 10 C -0.133542 11 H -0.002939 12 H 0.005078 13 C -0.133527 14 H 0.005091 15 H -0.002939 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ni 0.165118 2 Cl -0.565176 3 Cl -0.565199 4 P 0.613994 7 P 0.614042 10 C -0.131403 13 C -0.131375 Electronic spatial extent (au): = 1966.7175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.2149 Y= -0.0001 Z= 0.0003 Tot= 11.2149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0913 YY= -80.6461 ZZ= -78.1645 XY= -0.0004 XZ= -0.0005 YZ= 0.8911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4573 YY= -0.0122 ZZ= 2.4695 XY= -0.0004 XZ= -0.0005 YZ= 0.8911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.5193 YYY= -0.0032 ZZZ= 0.0009 XYY= 25.0562 XXY= 0.0011 XXZ= -0.0003 XZZ= 1.2408 YZZ= 0.0003 YYZ= 0.0002 XYZ= -0.5623 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1457.7193 YYYY= -1003.0515 ZZZZ= -142.3055 XXXY= -0.0045 XXXZ= -0.0036 YYYX= 0.0003 YYYZ= 4.1569 ZZZX= -0.0006 ZZZY= 1.6050 XXYY= -426.7937 XXZZ= -266.4090 YYZZ= -187.5761 XXYZ= -0.0196 YYXZ= -0.0018 ZZXY= 0.0010 N-N= 1.022314374089D+03 E-N=-9.643381248983D+03 KE= 3.184119532677D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -299.862165 378.721067 2 O -101.469360 136.906872 3 O -101.469354 136.906890 4 O -77.147864 106.043665 5 O -77.147861 106.044138 6 O -35.817608 71.164373 7 O -31.255708 70.030129 8 O -31.253681 70.030451 9 O -31.226837 70.051914 10 O -10.250850 15.882162 11 O -10.250645 15.886854 12 O -9.386823 21.545171 13 O -9.386816 21.545146 14 O -7.147367 20.540042 15 O -7.147356 20.541603 16 O -7.142763 20.550502 17 O -7.142755 20.551372 18 O -7.142369 20.547470 19 O -7.142358 20.549164 20 O -6.620968 15.675300 21 O -6.620965 15.676206 22 O -4.782931 14.700944 23 O -4.782927 14.700938 24 O -4.782524 14.706694 25 O -4.782518 14.707617 26 O -4.779747 14.703844 27 O -4.779743 14.705662 28 O -4.021867 15.298364 29 O -2.626927 13.435832 30 O -2.624235 13.429725 31 O -2.576327 13.426053 32 O -0.841607 1.387722 33 O -0.746685 2.987555 34 O -0.739664 2.487059 35 O -0.727971 2.288420 36 O -0.677754 1.784101 37 O -0.622219 1.523418 38 O -0.514135 0.971188 39 O -0.511281 1.119060 40 O -0.466719 1.126055 41 O -0.438888 1.165114 42 O -0.416753 1.592768 43 O -0.403928 1.832048 44 O -0.396608 1.334810 45 O -0.391432 1.670005 46 O -0.357439 3.211943 47 O -0.323439 5.641769 48 O -0.316160 2.883536 49 O -0.306546 2.625621 50 O -0.287294 4.217826 51 O -0.286682 5.209976 52 O -0.246677 5.564318 53 O -0.243679 6.801492 54 O -0.241257 2.676766 55 O -0.239052 5.265337 56 O -0.231329 5.485697 57 V -0.072245 6.269533 58 V -0.046720 1.762908 59 V -0.023557 1.437398 60 V 0.030570 1.779049 61 V 0.030739 1.093082 62 V 0.042369 1.672783 63 V 0.044809 1.238368 64 V 0.052002 1.032942 65 V 0.080281 1.283611 66 V 0.101258 1.306078 67 V 0.105067 1.265695 68 V 0.111994 0.925606 69 V 0.114072 0.877151 70 V 0.138776 1.178802 71 V 0.141643 1.112647 72 V 0.180915 1.329650 73 V 0.192471 1.217895 74 V 0.217568 2.041506 75 V 0.248102 1.841019 76 V 0.254969 2.112784 77 V 0.286696 1.677080 78 V 0.299057 1.916362 79 V 0.322938 2.145530 80 V 0.341435 2.111580 81 V 0.407672 2.406103 82 V 0.433898 2.412383 83 V 0.444523 2.093820 84 V 0.448571 2.044690 85 V 0.468297 2.352990 86 V 0.501255 2.794120 87 V 0.523051 2.093500 88 V 0.527143 2.336483 89 V 0.548875 2.392449 90 V 0.558399 2.641202 91 V 0.558772 2.617400 92 V 0.570815 2.288356 93 V 0.585016 2.034319 94 V 0.607073 2.746576 95 V 0.614948 2.672636 96 V 0.658819 1.840461 97 V 0.668881 1.974998 98 V 0.679257 2.247140 99 V 0.708865 2.332009 100 V 0.710773 2.413989 101 V 0.727293 2.472138 102 V 0.735557 2.071399 103 V 0.778519 2.375576 104 V 0.778899 2.352990 105 V 0.817475 2.946662 106 V 0.835188 2.483795 107 V 0.858342 2.529260 108 V 0.864616 2.624362 109 V 0.865970 2.324505 110 V 0.902905 2.711041 111 V 0.904899 2.712874 112 V 0.919862 2.686028 113 V 0.940234 2.657037 114 V 0.943552 2.627712 115 V 0.956411 2.807306 116 V 0.964312 2.686879 117 V 0.971522 3.013096 118 V 0.991482 2.455164 119 V 0.997530 2.648108 120 V 1.001868 2.611080 121 V 1.064977 2.897381 122 V 1.091429 2.949314 123 V 1.141670 2.849736 124 V 1.146080 2.830000 125 V 1.177865 3.178606 126 V 1.223311 3.427313 127 V 1.226930 4.659157 128 V 1.323785 3.791474 129 V 1.479637 2.687367 130 V 1.522128 2.805794 131 V 1.556277 2.833547 132 V 1.855038 3.966867 133 V 1.896969 8.097845 134 V 1.898814 8.445622 135 V 1.901572 7.955358 136 V 1.954035 3.822340 137 V 1.969211 4.278383 138 V 2.102870 4.417199 139 V 2.154716 7.950996 140 V 2.175618 4.824121 141 V 2.223482 3.927477 142 V 2.232007 7.284720 143 V 2.288201 3.730747 144 V 2.343055 3.611948 145 V 2.373535 3.676565 146 V 2.376445 3.711631 147 V 2.391075 3.710020 148 V 2.392668 3.689646 149 V 2.520009 4.397300 150 V 2.550417 4.378049 151 V 2.565150 4.336633 152 V 3.443640 10.659304 153 V 3.454932 10.660333 154 V 4.119815 10.304610 155 V 4.330290 11.086719 156 V 4.348525 14.826775 157 V 4.366840 14.054923 158 V 32.592119 71.499872 Total kinetic energy from orbitals= 3.184119532677D+03 Exact polarizability: 135.449 0.000 126.593 0.002 -0.349 79.446 Approx polarizability: 202.098 0.001 194.047 0.004 -1.353 129.774 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: cis sq 321 optom phpe Storage needed: 75740 in NPA, 100591 in NBO ( 268434181 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Ni 1 S Cor( 1S) 2.00000 -266.75435 2 Ni 1 S Cor( 2S) 2.00000 -67.24921 3 Ni 1 S Cor( 3S) 1.99725 -5.59964 4 Ni 1 S Val( 4S) 0.49780 0.03949 5 Ni 1 S Ryd( 5S) 0.02249 0.19255 6 Ni 1 S Ryd( 6S) 0.00123 1.08325 7 Ni 1 S Ryd( 7S) 0.00000 32.50056 8 Ni 1 px Cor( 2p) 2.00000 -31.13816 9 Ni 1 px Cor( 3p) 1.99931 -2.73331 10 Ni 1 px Val( 4p) 0.28406 0.21289 11 Ni 1 px Ryd( 5p) 0.00376 0.34531 12 Ni 1 py Cor( 2p) 2.00000 -31.13618 13 Ni 1 py Cor( 3p) 1.99929 -2.72984 14 Ni 1 py Val( 4p) 0.27500 0.24301 15 Ni 1 py Ryd( 5p) 0.00164 0.33718 16 Ni 1 pz Cor( 2p) 2.00000 -31.10956 17 Ni 1 pz Cor( 3p) 1.99870 -2.69030 18 Ni 1 pz Val( 4p) 0.13264 0.08691 19 Ni 1 pz Ryd( 5p) 0.00203 0.20119 20 Ni 1 dxy Val( 3d) 0.92674 -0.19523 21 Ni 1 dxy Ryd( 4d) 0.00083 2.15410 22 Ni 1 dxz Val( 3d) 1.85002 -0.24479 23 Ni 1 dxz Ryd( 4d) 0.00005 1.88510 24 Ni 1 dyz Val( 3d) 1.93974 -0.25134 25 Ni 1 dyz Ryd( 4d) 0.00017 1.87889 26 Ni 1 dx2y2 Val( 3d) 1.93634 -0.28999 27 Ni 1 dx2y2 Ryd( 4d) 0.00043 1.87143 28 Ni 1 dz2 Val( 3d) 1.88795 -0.23434 29 Ni 1 dz2 Ryd( 4d) 0.00026 2.07286 30 Ni 1 f(0) Ryd( 4f) 0.00011 2.37869 31 Ni 1 f(C1) Ryd( 4f) 0.00009 2.42614 32 Ni 1 f(S1) Ryd( 4f) 0.00012 2.43157 33 Ni 1 f(C2) Ryd( 4f) 0.00002 2.33984 34 Ni 1 f(S2) Ryd( 4f) 0.00010 2.37307 35 Ni 1 f(C3) Ryd( 4f) 0.00022 2.44687 36 Ni 1 f(S3) Ryd( 4f) 0.00015 2.42854 37 Cl 2 S Cor( 1S) 2.00000 -100.14113 38 Cl 2 S Cor( 2S) 1.99979 -10.36139 39 Cl 2 S Val( 3S) 1.89739 -1.01017 40 Cl 2 S Ryd( 4S) 0.00193 0.81967 41 Cl 2 S Ryd( 5S) 0.00001 4.32720 42 Cl 2 px Cor( 2p) 1.99994 -7.14135 43 Cl 2 px Val( 3p) 1.79589 -0.26135 44 Cl 2 px Ryd( 4p) 0.00039 0.63839 45 Cl 2 py Cor( 2p) 1.99991 -7.14085 46 Cl 2 py Val( 3p) 1.81162 -0.26318 47 Cl 2 py Ryd( 4p) 0.00055 0.61478 48 Cl 2 pz Cor( 2p) 1.99999 -7.13941 49 Cl 2 pz Val( 3p) 1.93557 -0.25919 50 Cl 2 pz Ryd( 4p) 0.00064 0.56415 51 Cl 2 dxy Ryd( 3d) 0.00263 1.03211 52 Cl 2 dxz Ryd( 3d) 0.00064 0.94018 53 Cl 2 dyz Ryd( 3d) 0.00054 0.94454 54 Cl 2 dx2y2 Ryd( 3d) 0.00143 0.96828 55 Cl 2 dz2 Ryd( 3d) 0.00099 0.97447 56 Cl 3 S Cor( 1S) 2.00000 -100.14113 57 Cl 3 S Cor( 2S) 1.99979 -10.36141 58 Cl 3 S Val( 3S) 1.89739 -1.01016 59 Cl 3 S Ryd( 4S) 0.00193 0.81968 60 Cl 3 S Ryd( 5S) 0.00001 4.32719 61 Cl 3 px Cor( 2p) 1.99994 -7.14135 62 Cl 3 px Val( 3p) 1.79591 -0.26136 63 Cl 3 px Ryd( 4p) 0.00039 0.63840 64 Cl 3 py Cor( 2p) 1.99991 -7.14086 65 Cl 3 py Val( 3p) 1.81158 -0.26318 66 Cl 3 py Ryd( 4p) 0.00055 0.61478 67 Cl 3 pz Cor( 2p) 1.99999 -7.13942 68 Cl 3 pz Val( 3p) 1.93558 -0.25920 69 Cl 3 pz Ryd( 4p) 0.00064 0.56413 70 Cl 3 dxy Ryd( 3d) 0.00263 1.03209 71 Cl 3 dxz Ryd( 3d) 0.00064 0.94018 72 Cl 3 dyz Ryd( 3d) 0.00054 0.94453 73 Cl 3 dx2y2 Ryd( 3d) 0.00143 0.96829 74 Cl 3 dz2 Ryd( 3d) 0.00099 0.97447 75 P 4 S Cor( 1S) 2.00000 -76.23463 76 P 4 S Cor( 2S) 1.99761 -7.33521 77 P 4 S Val( 3S) 1.34505 -0.52743 78 P 4 S Ryd( 4S) 0.00389 0.64708 79 P 4 S Ryd( 5S) 0.00001 3.37020 80 P 4 px Cor( 2p) 1.99964 -4.77351 81 P 4 px Val( 3p) 0.95880 -0.16880 82 P 4 px Ryd( 4p) 0.00638 0.35881 83 P 4 py Cor( 2p) 1.99970 -4.77383 84 P 4 py Val( 3p) 1.10578 -0.16770 85 P 4 py Ryd( 4p) 0.01050 0.31807 86 P 4 pz Cor( 2p) 1.99983 -4.77542 87 P 4 pz Val( 3p) 1.01600 -0.15658 88 P 4 pz Ryd( 4p) 0.01715 0.32217 89 P 4 dxy Ryd( 3d) 0.00719 0.80821 90 P 4 dxz Ryd( 3d) 0.00418 0.71619 91 P 4 dyz Ryd( 3d) 0.01728 0.83297 92 P 4 dx2y2 Ryd( 3d) 0.01041 0.76334 93 P 4 dz2 Ryd( 3d) 0.00710 0.76925 94 H 5 S Val( 1S) 0.96735 -0.14492 95 H 5 S Ryd( 2S) 0.00397 0.77966 96 H 6 S Val( 1S) 0.95442 -0.13591 97 H 6 S Ryd( 2S) 0.00305 0.77533 98 P 7 S Cor( 1S) 2.00000 -76.23464 99 P 7 S Cor( 2S) 1.99761 -7.33521 100 P 7 S Val( 3S) 1.34505 -0.52743 101 P 7 S Ryd( 4S) 0.00389 0.64707 102 P 7 S Ryd( 5S) 0.00001 3.37020 103 P 7 px Cor( 2p) 1.99964 -4.77351 104 P 7 px Val( 3p) 0.95874 -0.16879 105 P 7 px Ryd( 4p) 0.00638 0.35882 106 P 7 py Cor( 2p) 1.99970 -4.77383 107 P 7 py Val( 3p) 1.10581 -0.16770 108 P 7 py Ryd( 4p) 0.01050 0.31805 109 P 7 pz Cor( 2p) 1.99983 -4.77542 110 P 7 pz Val( 3p) 1.01603 -0.15658 111 P 7 pz Ryd( 4p) 0.01715 0.32217 112 P 7 dxy Ryd( 3d) 0.00719 0.80822 113 P 7 dxz Ryd( 3d) 0.00418 0.71615 114 P 7 dyz Ryd( 3d) 0.01729 0.83301 115 P 7 dx2y2 Ryd( 3d) 0.01040 0.76333 116 P 7 dz2 Ryd( 3d) 0.00710 0.76925 117 H 8 S Val( 1S) 0.96733 -0.14490 118 H 8 S Ryd( 2S) 0.00396 0.77967 119 H 9 S Val( 1S) 0.95442 -0.13592 120 H 9 S Ryd( 2S) 0.00305 0.77533 121 C 10 S Cor( 1S) 1.99937 -10.12595 122 C 10 S Val( 2S) 1.13210 -0.36734 123 C 10 S Ryd( 3S) 0.00251 1.26890 124 C 10 S Ryd( 4S) 0.00003 4.13467 125 C 10 px Val( 2p) 1.24828 -0.19947 126 C 10 px Ryd( 3p) 0.00363 0.66594 127 C 10 py Val( 2p) 1.12864 -0.16714 128 C 10 py Ryd( 3p) 0.00237 0.62554 129 C 10 pz Val( 2p) 1.25134 -0.16042 130 C 10 pz Ryd( 3p) 0.00226 0.63078 131 C 10 dxy Ryd( 3d) 0.00089 2.02220 132 C 10 dxz Ryd( 3d) 0.00025 1.82417 133 C 10 dyz Ryd( 3d) 0.00040 1.95306 134 C 10 dx2y2 Ryd( 3d) 0.00050 2.01019 135 C 10 dz2 Ryd( 3d) 0.00117 2.12149 136 H 11 S Val( 1S) 0.72580 0.05503 137 H 11 S Ryd( 2S) 0.00148 0.59292 138 H 12 S Val( 1S) 0.73298 0.04180 139 H 12 S Ryd( 2S) 0.00168 0.61618 140 C 13 S Cor( 1S) 1.99937 -10.12596 141 C 13 S Val( 2S) 1.13210 -0.36734 142 C 13 S Ryd( 3S) 0.00251 1.26888 143 C 13 S Ryd( 4S) 0.00003 4.13467 144 C 13 px Val( 2p) 1.24827 -0.19947 145 C 13 px Ryd( 3p) 0.00363 0.66595 146 C 13 py Val( 2p) 1.12864 -0.16714 147 C 13 py Ryd( 3p) 0.00237 0.62552 148 C 13 pz Val( 2p) 1.25133 -0.16043 149 C 13 pz Ryd( 3p) 0.00226 0.63074 150 C 13 dxy Ryd( 3d) 0.00089 2.02223 151 C 13 dxz Ryd( 3d) 0.00025 1.82411 152 C 13 dyz Ryd( 3d) 0.00040 1.95302 153 C 13 dx2y2 Ryd( 3d) 0.00050 2.01018 154 C 13 dz2 Ryd( 3d) 0.00117 2.12157 155 H 14 S Val( 1S) 0.73298 0.04180 156 H 14 S Ryd( 2S) 0.00168 0.61619 157 H 15 S Val( 1S) 0.72581 0.05503 158 H 15 S Ryd( 2S) 0.00148 0.59292 WARNING: 2 low occupancy (<1.9990e) core orbitals found on Ni 1 1 low occupancy (<1.9990e) core orbital found on P 4 1 low occupancy (<1.9990e) core orbital found on P 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ni 1 0.24147 17.99454 9.73028 0.03370 27.75853 Cl 2 -0.44984 9.99962 7.44046 0.00975 17.44984 Cl 3 -0.44984 9.99962 7.44046 0.00975 17.44984 P 4 0.49354 9.99678 4.42562 0.08407 14.50646 H 5 0.02869 0.00000 0.96735 0.00397 0.97131 H 6 0.04253 0.00000 0.95442 0.00305 0.95747 P 7 0.49352 9.99678 4.42563 0.08407 14.50648 H 8 0.02871 0.00000 0.96733 0.00396 0.97129 H 9 0.04252 0.00000 0.95442 0.00305 0.95748 C 10 -0.77371 1.99937 4.76035 0.01400 6.77371 H 11 0.27271 0.00000 0.72580 0.00148 0.72729 H 12 0.26534 0.00000 0.73298 0.00168 0.73466 C 13 -0.77370 1.99937 4.76034 0.01400 6.77370 H 14 0.26534 0.00000 0.73298 0.00168 0.73466 H 15 0.27271 0.00000 0.72581 0.00148 0.72729 ======================================================================= * Total * 0.00000 61.98607 49.74423 0.26969 112.00000 Natural Population -------------------------------------------------------- Core 61.98607 ( 99.9775% of 62) Valence 49.74423 ( 99.4885% of 50) Natural Minimal Basis 111.73031 ( 99.7592% of 112) Natural Rydberg Basis 0.26969 ( 0.2408% of 112) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Ni 1 [core]4S( 0.50)3d( 8.54)4p( 0.69)5S( 0.02)5p( 0.01) Cl 2 [core]3S( 1.90)3p( 5.54)3d( 0.01) Cl 3 [core]3S( 1.90)3p( 5.54)3d( 0.01) P 4 [core]3S( 1.35)3p( 3.08)3d( 0.05)4p( 0.03) H 5 1S( 0.97) H 6 1S( 0.95) P 7 [core]3S( 1.35)3p( 3.08)3d( 0.05)4p( 0.03) H 8 1S( 0.97) H 9 1S( 0.95) C 10 [core]2S( 1.13)2p( 3.63)3p( 0.01) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.13)2p( 3.63)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 110.65858 1.34142 31 16 0 9 2 2 0.09 2(2) 1.90 110.65858 1.34142 31 16 0 9 2 2 0.09 3(1) 1.80 110.95792 1.04208 31 15 0 10 0 1 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 2 low occupancy (<1.9990e) core orbitals found on Ni 1 1 low occupancy (<1.9990e) core orbital found on P 4 1 low occupancy (<1.9990e) core orbital found on P 7 -------------------------------------------------------- Core 61.98612 ( 99.978% of 62) Valence Lewis 48.97180 ( 97.944% of 50) ================== ============================ Total Lewis 110.95792 ( 99.070% of 112) ----------------------------------------------------- Valence non-Lewis 0.87742 ( 0.783% of 112) Rydberg non-Lewis 0.16466 ( 0.147% of 112) ================== ============================ Total non-Lewis 1.04208 ( 0.930% of 112) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94524) BD ( 1)Ni 1 -Cl 2 ( 19.04%) 0.4363*Ni 1 s( 25.04%)p 1.94( 48.47%)d 1.06( 26.45%) f 0.00( 0.05%) 0.0000 0.0000 0.0013 -0.4962 -0.0641 0.0046 0.0000 0.0000 -0.0001 -0.4864 0.0159 0.0000 0.0002 -0.4972 0.0211 0.0000 0.0000 0.0109 -0.0013 0.5016 0.0205 -0.0075 -0.0009 -0.0066 -0.0017 0.0087 -0.0130 -0.1093 -0.0154 -0.0011 0.0104 0.0120 -0.0004 0.0013 0.0143 -0.0029 ( 80.96%) 0.8998*Cl 2 s( 18.34%)p 4.44( 81.46%)d 0.01( 0.20%) 0.0000 0.0001 0.4282 0.0033 0.0000 0.0000 0.6466 0.0000 0.0000 0.6283 -0.0118 0.0000 -0.0397 0.0007 0.0383 -0.0021 -0.0023 -0.0019 -0.0226 2. (1.94523) BD ( 1)Ni 1 -Cl 3 ( 19.04%) 0.4363*Ni 1 s( 25.03%)p 1.94( 48.47%)d 1.06( 26.45%) f 0.00( 0.05%) 0.0000 0.0000 0.0013 -0.4962 -0.0641 0.0045 0.0000 0.0000 -0.0001 -0.4864 0.0159 0.0000 -0.0002 0.4972 -0.0211 0.0000 0.0000 -0.0110 0.0013 -0.5016 -0.0205 0.0076 0.0009 -0.0066 -0.0017 0.0086 -0.0130 -0.1093 -0.0154 0.0011 0.0104 -0.0120 0.0004 0.0013 0.0143 0.0029 ( 80.96%) 0.8998*Cl 3 s( 18.34%)p 4.44( 81.46%)d 0.01( 0.20%) 0.0000 0.0001 0.4282 0.0033 0.0000 0.0000 0.6466 0.0000 0.0000 -0.6284 0.0118 0.0000 0.0398 -0.0007 -0.0383 0.0021 -0.0023 -0.0019 -0.0226 3. (1.91529) BD ( 1)Ni 1 - P 4 ( 24.35%) 0.4935*Ni 1 s( 22.85%)p 2.25( 51.37%)d 1.13( 25.76%) f 0.00( 0.01%) 0.0000 0.0000 -0.0001 -0.4766 -0.0367 -0.0050 0.0000 0.0000 -0.0003 0.5115 -0.0109 0.0000 -0.0001 -0.5017 0.0171 0.0000 0.0000 0.0025 -0.0007 -0.4978 -0.0096 0.0050 -0.0001 -0.0016 0.0006 -0.0229 0.0053 -0.0953 -0.0075 -0.0003 -0.0057 0.0078 -0.0001 0.0000 -0.0038 -0.0042 ( 75.65%) 0.8697* P 4 s( 33.59%)p 1.97( 66.13%)d 0.01( 0.28%) 0.0000 0.0002 0.5783 0.0378 0.0001 -0.0002 -0.6124 0.0158 0.0000 0.5329 -0.0454 0.0000 0.0011 -0.0002 -0.0474 -0.0005 -0.0002 -0.0047 -0.0239 4. (1.91529) BD ( 1)Ni 1 - P 7 ( 24.35%) 0.4935*Ni 1 s( 22.85%)p 2.25( 51.37%)d 1.13( 25.76%) f 0.00( 0.01%) 0.0000 0.0000 -0.0001 -0.4766 -0.0367 -0.0050 0.0000 0.0000 -0.0003 0.5115 -0.0109 0.0000 0.0001 0.5017 -0.0171 0.0000 0.0000 -0.0024 0.0007 0.4978 0.0096 -0.0050 0.0001 -0.0016 0.0006 -0.0228 0.0053 -0.0953 -0.0075 0.0003 -0.0057 -0.0078 0.0001 0.0000 -0.0038 0.0042 ( 75.65%) 0.8697* P 7 s( 33.59%)p 1.97( 66.13%)d 0.01( 0.28%) 0.0000 0.0002 0.5783 0.0378 0.0001 -0.0002 -0.6123 0.0158 0.0000 -0.5329 0.0454 0.0000 -0.0011 0.0002 0.0474 0.0005 -0.0002 -0.0047 -0.0239 5. (1.98473) BD ( 1) P 4 - H 5 ( 52.88%) 0.7272* P 4 s( 21.81%)p 3.54( 77.24%)d 0.04( 0.95%) 0.0000 0.0008 -0.4668 0.0155 -0.0003 -0.0003 -0.0748 0.0082 0.0003 0.4215 0.0197 0.0001 -0.7662 -0.0396 0.0147 -0.0232 0.0735 0.0198 -0.0541 ( 47.12%) 0.6865* H 5 s(100.00%) -0.9999 -0.0113 6. (1.98471) BD ( 1) P 4 - H 6 ( 53.31%) 0.7302* P 4 s( 22.66%)p 3.37( 76.40%)d 0.04( 0.94%) 0.0000 0.0007 -0.4755 0.0208 -0.0002 -0.0003 0.0875 0.0138 0.0002 0.6151 0.0218 -0.0001 0.6137 0.0272 0.0009 -0.0002 -0.0837 0.0462 -0.0171 ( 46.69%) 0.6833* H 6 s(100.00%) -1.0000 -0.0088 7. (1.98069) BD ( 1) P 4 - C 13 ( 39.22%) 0.6262* P 4 s( 22.01%)p 3.50( 77.09%)d 0.04( 0.90%) 0.0000 -0.0006 0.4684 -0.0264 -0.0006 0.0004 0.7745 0.0296 -0.0003 0.3871 0.0084 0.0000 -0.1419 -0.0129 0.0563 -0.0213 -0.0099 0.0570 -0.0450 ( 60.78%) 0.7796* C 13 s( 22.99%)p 3.35( 76.99%)d 0.00( 0.03%) 0.0001 0.4789 0.0232 -0.0010 -0.7653 0.0305 -0.3974 -0.0057 0.1589 -0.0078 0.0101 -0.0044 -0.0019 0.0099 -0.0073 8. (1.98473) BD ( 1) P 7 - H 8 ( 52.88%) 0.7272* P 7 s( 21.82%)p 3.54( 77.24%)d 0.04( 0.95%) 0.0000 -0.0008 0.4668 -0.0155 0.0003 0.0003 0.0746 -0.0082 0.0003 0.4218 0.0197 0.0001 -0.7661 -0.0396 0.0147 -0.0232 -0.0735 -0.0199 0.0540 ( 47.12%) 0.6864* H 8 s(100.00%) 0.9999 0.0113 9. (1.98471) BD ( 1) P 7 - H 9 ( 53.31%) 0.7302* P 7 s( 22.66%)p 3.37( 76.40%)d 0.04( 0.94%) 0.0000 -0.0007 0.4755 -0.0207 0.0002 0.0003 -0.0874 -0.0138 0.0002 0.6149 0.0218 -0.0001 0.6139 0.0272 0.0009 -0.0002 0.0837 -0.0462 0.0171 ( 46.69%) 0.6833* H 9 s(100.00%) 1.0000 0.0088 10. (1.98068) BD ( 1) P 7 - C 10 ( 39.22%) 0.6262* P 7 s( 22.01%)p 3.50( 77.09%)d 0.04( 0.90%) 0.0000 -0.0006 0.4684 -0.0264 -0.0006 0.0004 0.7745 0.0296 0.0003 -0.3871 -0.0084 0.0000 0.1416 0.0129 -0.0563 0.0212 -0.0099 0.0570 -0.0450 ( 60.78%) 0.7796* C 10 s( 22.99%)p 3.35( 76.99%)d 0.00( 0.03%) 0.0001 0.4789 0.0232 -0.0010 -0.7653 0.0305 0.3974 0.0057 -0.1586 0.0078 -0.0101 0.0044 -0.0019 0.0099 -0.0073 11. (1.98246) BD ( 1) C 10 - H 11 ( 63.83%) 0.7990* C 10 s( 25.91%)p 2.86( 74.03%)d 0.00( 0.06%) -0.0001 0.5090 -0.0088 -0.0004 0.6362 0.0070 0.4870 -0.0009 -0.3134 0.0112 0.0176 -0.0105 -0.0087 0.0045 -0.0073 ( 36.17%) 0.6014* H 11 s(100.00%) 1.0000 0.0035 12. (1.98232) BD ( 1) C 10 - H 12 ( 63.36%) 0.7960* C 10 s( 23.70%)p 3.22( 76.23%)d 0.00( 0.07%) -0.0001 0.4869 -0.0029 -0.0005 0.0898 0.0188 -0.0694 0.0097 0.8654 0.0058 -0.0001 0.0013 -0.0032 0.0002 0.0253 ( 36.64%) 0.6053* H 12 s(100.00%) 1.0000 0.0024 13. (1.99039) BD ( 1) C 10 - C 13 ( 50.00%) 0.7071* C 10 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.04%) 0.0001 0.5224 -0.0202 0.0019 -0.0012 0.0223 -0.7737 -0.0177 -0.3559 -0.0114 0.0029 0.0017 0.0128 -0.0141 -0.0051 ( 50.00%) 0.7071* C 13 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.04%) 0.0001 0.5224 -0.0202 0.0019 -0.0011 0.0223 0.7737 0.0177 0.3559 0.0114 -0.0029 -0.0017 0.0128 -0.0141 -0.0051 14. (1.98232) BD ( 1) C 13 - H 14 ( 63.36%) 0.7960* C 13 s( 23.70%)p 3.22( 76.23%)d 0.00( 0.07%) 0.0001 -0.4869 0.0029 0.0005 -0.0895 -0.0188 -0.0694 0.0097 0.8654 0.0058 -0.0001 0.0013 0.0032 -0.0002 -0.0253 ( 36.64%) 0.6053* H 14 s(100.00%) -1.0000 -0.0024 15. (1.98246) BD ( 1) C 13 - H 15 ( 63.83%) 0.7990* C 13 s( 25.91%)p 2.86( 74.03%)d 0.00( 0.06%) -0.0001 0.5090 -0.0088 -0.0004 0.6363 0.0070 -0.4870 0.0009 0.3131 -0.0112 -0.0176 0.0105 -0.0087 0.0045 -0.0073 ( 36.17%) 0.6014* H 15 s(100.00%) 1.0000 0.0035 16. (2.00000) CR ( 1)Ni 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) CR ( 2)Ni 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99734) CR ( 3)Ni 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 1.0000 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0013 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 4)Ni 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99929) CR ( 5)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 6)Ni 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99929) CR ( 7)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR ( 8)Ni 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99867) CR ( 9)Ni 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99978) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99994) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99990) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0002 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99978) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99994) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99990) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 -0.0002 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99999) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (2.00000) CR ( 1) P 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99761) CR ( 2) P 4 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99964) CR ( 3) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 -1.0000 0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99970) CR ( 4) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99983) CR ( 5) P 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (2.00000) CR ( 1) P 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 41. (1.99761) CR ( 2) P 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0007 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 42. (1.99964) CR ( 3) P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 -1.0000 0.0004 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.99970) CR ( 4) P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0002 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 44. (1.99983) CR ( 5) P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 45. (1.99937) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (1.99937) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 47. (1.98221) LP ( 1)Ni 1 s( 4.89%)p 0.03( 0.15%)d19.42( 94.96%) f 0.00( 0.00%) 0.0000 0.0000 -0.0009 0.2030 -0.0878 0.0002 0.0000 0.0000 0.0003 0.0161 -0.0356 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1604 -0.0011 0.1970 -0.0024 -0.9408 0.0012 0.0000 -0.0017 0.0000 0.0000 0.0008 0.0035 0.0000 48. (1.93890) LP ( 2)Ni 1 s( 0.22%)p 0.03( 0.01%)d99.99( 99.77%) f 0.01( 0.00%) 0.0000 0.0000 -0.0001 0.0435 -0.0181 0.0005 0.0000 0.0000 0.0001 0.0065 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.9863 0.0045 -0.0046 0.0000 -0.1577 -0.0004 0.0000 -0.0004 0.0000 0.0000 -0.0041 0.0007 0.0000 49. (1.93450) LP ( 3)Ni 1 s( 0.39%)p 0.23( 0.09%)d99.99( 99.52%) f 0.01( 0.00%) 0.0000 0.0000 0.0002 0.0550 -0.0289 0.0013 0.0000 0.0000 0.0004 -0.0291 -0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0369 -0.0004 -0.9797 0.0061 -0.1846 -0.0012 0.0000 0.0010 0.0000 0.0000 0.0002 -0.0045 0.0000 50. (1.86685) LP ( 4)Ni 1 s( 0.00%)p 1.00( 0.94%)d99.99( 99.05%) f 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 -0.0019 0.0000 -0.0019 0.0945 -0.0220 0.0117 0.0000 0.9952 -0.0019 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0002 0.0033 0.0000 0.0000 0.0001 51. (0.11808) LP*( 5)Ni 1 s( 0.00%)p 1.00( 99.07%)d 0.01( 0.88%) f 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0135 0.0048 0.0000 0.0000 0.9906 0.0961 -0.0097 0.0001 -0.0919 -0.0159 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0225 0.0000 -0.0018 -0.0045 0.0000 0.0000 0.0004 52. (1.96815) LP ( 1)Cl 2 s( 75.42%)p 0.33( 24.58%)d 0.00( 0.01%) 0.0000 -0.0005 0.8684 0.0017 -0.0001 -0.0003 -0.1111 0.0025 -0.0003 -0.4803 0.0009 0.0000 -0.0521 -0.0004 -0.0069 -0.0006 -0.0003 0.0034 0.0027 53. (1.94954) LP ( 2)Cl 2 s( 6.13%)p15.32( 93.85%)d 0.00( 0.02%) 0.0000 -0.0003 0.2474 -0.0072 0.0007 -0.0001 -0.7456 -0.0029 -0.0003 0.6062 0.0005 0.0000 0.1226 0.0005 0.0061 0.0016 0.0008 -0.0139 0.0018 54. (1.93636) LP ( 3)Cl 2 s( 0.10%)p99.99( 99.87%)d 0.25( 0.03%) 0.0000 0.0000 0.0323 0.0008 -0.0001 0.0000 0.1124 0.0001 0.0000 -0.0751 0.0005 0.0000 0.9902 0.0042 -0.0006 0.0131 0.0089 0.0021 -0.0012 55. (1.96815) LP ( 1)Cl 3 s( 75.44%)p 0.33( 24.55%)d 0.00( 0.01%) 0.0000 -0.0005 0.8686 0.0017 -0.0001 -0.0003 -0.1114 0.0025 0.0003 0.4800 -0.0009 0.0000 0.0520 0.0004 0.0069 0.0006 -0.0003 0.0034 0.0027 56. (1.94952) LP ( 2)Cl 3 s( 6.10%)p15.38( 93.87%)d 0.00( 0.02%) 0.0000 -0.0003 0.2470 -0.0072 0.0007 -0.0001 -0.7456 -0.0029 0.0003 -0.6064 -0.0005 0.0000 -0.1224 -0.0005 -0.0061 -0.0016 0.0008 -0.0139 0.0018 57. (1.93638) LP ( 3)Cl 3 s( 0.10%)p99.99( 99.87%)d 0.25( 0.03%) 0.0000 0.0000 0.0323 0.0008 -0.0001 0.0000 0.1123 0.0001 0.0000 0.0748 -0.0005 0.0000 -0.9902 -0.0042 0.0006 -0.0131 0.0089 0.0021 -0.0012 58. (0.00176) RY*( 1)Ni 1 s( 0.00%)p 1.00( 95.01%)d 0.01( 0.71%) f 0.05( 4.28%) 0.0000 0.0000 0.0000 0.0001 -0.0005 0.0016 0.0000 0.0000 0.0000 0.0001 0.0025 0.0000 0.0000 -0.0412 -0.9736 0.0000 0.0000 0.0031 0.0237 0.0067 -0.0823 -0.0017 0.0173 0.0000 -0.0001 0.0000 -0.0009 0.0000 -0.0002 0.0092 0.0002 -0.0855 -0.0069 0.0001 0.0004 0.1880 59. (0.00172) RY*( 2)Ni 1 s( 31.95%)p 1.88( 59.97%)d 0.20( 6.40%) f 0.05( 1.67%) 0.0000 0.0000 0.0000 0.0324 -0.2220 0.5188 0.0023 0.0000 0.0000 0.0393 0.7734 0.0000 0.0000 0.0001 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0015 -0.0366 0.0018 -0.2438 0.0007 -0.0570 0.0000 0.0674 0.0003 0.0000 0.0117 0.1097 -0.0006 60. (0.00124) RY*( 3)Ni 1 s( 90.14%)p 0.07( 6.14%)d 0.04( 3.41%) f 0.00( 0.31%) 0.0000 0.0000 0.0000 -0.0545 0.6058 0.7290 -0.0008 0.0000 0.0000 -0.0190 -0.2471 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0060 -0.0053 0.1720 -0.0612 0.0258 0.0000 -0.0047 0.0000 0.0000 0.0027 -0.0554 0.0000 61. (0.00072) RY*( 4)Ni 1 s( 71.96%)p 0.19( 13.64%)d 0.18( 12.64%) f 0.02( 1.75%) 0.0000 0.0000 0.0000 -0.0515 0.7387 -0.4139 0.0027 0.0000 0.0000 -0.0039 0.3694 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0513 -0.0119 -0.3327 -0.0957 0.0611 0.0000 0.0184 0.0000 0.0000 -0.0087 0.1308 -0.0001 62. (0.00019) RY*( 5)Ni 1 s( 0.81%)p 5.47( 4.44%)d86.02( 69.71%) f30.91( 25.05%) 0.0000 0.0000 0.0000 0.0075 -0.0339 0.0825 -0.0098 0.0000 0.0000 0.0069 -0.2105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 0.0000 0.0052 0.6845 -0.0038 -0.4574 0.0135 -0.1380 0.0000 0.0261 0.0000 0.0000 -0.4603 0.1946 -0.0001 63. (0.00016) RY*( 6)Ni 1 s( 2.47%)p 5.94( 14.68%)d26.23( 64.86%) f 7.27( 17.99%) 0.0000 0.0000 0.0000 0.0126 -0.0890 0.1283 -0.0135 0.0000 0.0000 0.0101 -0.3830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0003 0.0000 -0.0001 -0.0031 -0.4335 -0.0050 -0.6695 0.0274 -0.1078 0.0000 -0.0756 0.0000 0.0001 0.3505 0.2266 -0.0003 64. (0.00013) RY*( 7)Ni 1 s( 0.00%)p 1.00( 3.42%)d17.05( 58.38%) f11.16( 38.20%) 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0042 -0.1765 0.0000 0.0000 0.0056 -0.0551 -0.0212 0.7637 -0.0019 -0.0122 0.0000 0.0001 0.0000 0.0003 0.0000 0.0001 -0.0058 0.0000 -0.0920 0.0319 -0.0001 -0.0002 -0.6103 65. (0.00004) RY*( 8)Ni 1 s( 0.00%)p 1.00( 57.63%)d 0.23( 13.35%) f 0.50( 29.02%) 66. (0.00005) RY*( 9)Ni 1 s( 0.00%)p 1.00( 0.64%)d63.34( 40.43%) f92.32( 58.93%) 67. (0.00004) RY*(10)Ni 1 s( 0.84%)p 0.04( 0.04%)d80.76( 67.88%) f37.17( 31.24%) 68. (0.00002) RY*(11)Ni 1 s( 0.02%)p38.10( 0.77%)d34.61( 0.70%) f99.99( 98.52%) 69. (0.00001) RY*(12)Ni 1 s( 0.00%)p 1.00( 1.40%)d 0.10( 0.14%) f70.19( 98.46%) 70. (0.00002) RY*(13)Ni 1 s( 0.62%)p 0.27( 0.17%)d67.46( 42.10%) f91.50( 57.11%) 71. (0.00000) RY*(14)Ni 1 s( 0.00%)p 1.00( 33.25%)d 0.01( 0.29%) f 2.00( 66.46%) 72. (0.00001) RY*(15)Ni 1 s( 0.00%)p 1.00( 8.68%)d 9.97( 86.60%) f 0.54( 4.71%) 73. (0.00001) RY*(16)Ni 1 s( 0.09%)p 1.91( 0.17%)d99.99( 33.62%) f99.99( 66.12%) 74. (0.00000) RY*(17)Ni 1 s( 99.81%)p 0.00( 0.01%)d 0.00( 0.01%) f 0.00( 0.17%) 75. (0.00000) RY*(18)Ni 1 s( 0.00%)p 0.00( 0.00%)d 1.00( 0.16%) f99.99( 99.84%) 76. (0.00219) RY*( 1)Cl 2 s( 82.99%)p 0.02( 1.44%)d 0.19( 15.58%) 0.0000 0.0000 -0.0058 0.9109 0.0061 0.0000 -0.0149 -0.0535 0.0000 -0.0104 0.1020 0.0000 0.0010 -0.0277 0.2933 -0.0191 -0.0282 -0.1076 -0.2387 77. (0.00129) RY*( 2)Cl 2 s( 0.35%)p58.43( 20.59%)d99.99( 79.06%) 0.0000 0.0000 0.0007 0.0586 -0.0094 0.0000 0.0112 0.3717 0.0000 -0.0020 -0.2597 0.0000 0.0002 0.0137 -0.1878 0.0294 -0.0126 -0.8499 0.1786 78. (0.00112) RY*( 3)Cl 2 s( 0.01%)p99.99( 48.33%)d99.99( 51.66%) 0.0000 0.0000 -0.0005 0.0105 0.0047 0.0000 -0.0014 0.0160 0.0000 -0.0016 0.0276 0.0000 -0.0139 0.6943 0.0571 0.4516 0.5530 -0.0073 -0.0598 79. (0.00040) RY*( 4)Cl 2 s( 0.77%)p98.68( 76.22%)d29.79( 23.01%) 0.0000 0.0000 -0.0059 0.0856 0.0192 0.0000 -0.0152 0.5808 0.0000 -0.0054 -0.6508 0.0000 0.0014 0.0321 0.2419 -0.0304 -0.0176 0.4114 0.0325 80. (0.00013) RY*( 5)Cl 2 s( 0.09%)p99.99( 46.40%)d99.99( 53.52%) 0.0000 0.0000 0.0011 0.0290 -0.0051 0.0000 0.0012 0.0142 0.0000 0.0034 -0.0568 0.0000 -0.0087 -0.6786 -0.0664 0.6483 0.3286 0.0408 -0.0290 81. (0.00012) RY*( 6)Cl 2 s( 4.06%)p17.40( 70.59%)d 6.25( 25.36%) 0.0000 0.0000 0.0076 0.1796 0.0907 0.0000 0.0122 0.5910 0.0000 0.0237 0.5965 0.0000 -0.0007 -0.0025 -0.3064 -0.0220 0.0402 0.2230 0.3284 82. (0.00009) RY*( 7)Cl 2 s( 8.58%)p 1.50( 12.86%)d 9.16( 78.56%) 83. (0.00003) RY*( 8)Cl 2 s( 0.07%)p66.30( 4.69%)d99.99( 95.24%) 84. (0.00001) RY*( 9)Cl 2 s( 17.35%)p 0.73( 12.58%)d 4.04( 70.06%) 85. (0.00000) RY*(10)Cl 2 s( 85.74%)p 0.08( 6.55%)d 0.09( 7.71%) 86. (0.00219) RY*( 1)Cl 3 s( 82.98%)p 0.02( 1.44%)d 0.19( 15.58%) 0.0000 0.0000 -0.0058 0.9109 0.0061 0.0000 -0.0149 -0.0535 0.0000 0.0104 -0.1020 0.0000 -0.0010 0.0276 -0.2933 0.0191 -0.0282 -0.1078 -0.2387 87. (0.00129) RY*( 2)Cl 3 s( 0.35%)p58.41( 20.60%)d99.99( 79.05%) 0.0000 0.0000 0.0007 0.0586 -0.0094 0.0000 0.0112 0.3718 0.0000 0.0020 0.2596 0.0000 -0.0002 -0.0137 0.1880 -0.0296 -0.0125 -0.8498 0.1786 88. (0.00112) RY*( 3)Cl 3 s( 0.01%)p99.99( 48.34%)d99.99( 51.65%) 0.0000 0.0000 -0.0005 0.0105 0.0047 0.0000 -0.0014 0.0162 0.0000 0.0016 -0.0276 0.0000 0.0139 -0.6944 -0.0571 -0.4515 0.5530 -0.0072 -0.0599 89. (0.00040) RY*( 4)Cl 3 s( 0.77%)p98.66( 76.21%)d29.81( 23.02%) 0.0000 0.0000 -0.0059 0.0856 0.0192 0.0000 -0.0152 0.5809 0.0000 0.0054 0.6507 0.0000 -0.0014 -0.0321 -0.2421 0.0306 -0.0177 0.4114 0.0326 90. (0.00013) RY*( 5)Cl 3 s( 0.09%)p99.99( 46.40%)d99.99( 53.52%) 0.0000 0.0000 0.0011 0.0289 -0.0050 0.0000 0.0012 0.0144 0.0000 -0.0034 0.0565 0.0000 0.0087 0.6786 0.0658 -0.6483 0.3287 0.0409 -0.0290 91. (0.00012) RY*( 6)Cl 3 s( 4.05%)p17.44( 70.62%)d 6.25( 25.33%) 0.0000 0.0000 0.0076 0.1794 0.0908 0.0000 0.0122 0.5910 0.0000 -0.0237 -0.5968 0.0000 0.0007 0.0026 0.3058 0.0221 0.0402 0.2231 0.3285 92. (0.00009) RY*( 7)Cl 3 s( 8.59%)p 1.49( 12.82%)d 9.15( 78.59%) 93. (0.00003) RY*( 8)Cl 3 s( 0.07%)p66.58( 4.69%)d99.99( 95.24%) 94. (0.00001) RY*( 9)Cl 3 s( 17.35%)p 0.73( 12.58%)d 4.04( 70.07%) 95. (0.00000) RY*(10)Cl 3 s( 85.75%)p 0.08( 6.55%)d 0.09( 7.70%) 96. (0.02705) RY*( 1) P 4 s( 0.04%)p99.99( 62.50%)d99.99( 37.46%) 0.0000 0.0000 0.0019 0.0199 -0.0008 0.0000 0.0031 -0.0131 0.0000 0.0028 0.0315 0.0000 -0.1045 0.7829 -0.0526 0.3325 -0.5046 0.0034 0.0816 97. (0.01502) RY*( 2) P 4 s( 0.83%)p53.00( 44.03%)d66.36( 55.14%) 0.0000 0.0000 -0.0170 0.0895 0.0035 0.0000 0.0837 -0.5091 0.0000 0.0699 -0.4114 0.0000 -0.0045 -0.0035 -0.2562 0.0619 0.0865 -0.6519 0.2222 98. (0.00621) RY*( 3) P 4 s( 0.86%)p87.29( 74.86%)d28.31( 24.28%) 0.0000 0.0000 -0.0325 0.0838 -0.0224 0.0000 0.0034 0.4131 0.0000 -0.0049 -0.7600 0.0000 -0.0164 0.0111 0.2265 -0.0650 -0.0377 0.1994 0.3823 99. (0.00290) RY*( 4) P 4 s( 2.21%)p 7.41( 16.36%)d36.87( 81.43%) 0.0000 0.0000 -0.0014 0.1477 0.0161 0.0000 0.0215 -0.3431 0.0000 -0.0337 -0.1506 0.0000 -0.0367 -0.1426 -0.5943 -0.2331 -0.2913 0.5665 0.0302 100. (0.00232) RY*( 5) P 4 s( 0.37%)p34.91( 13.08%)d99.99( 86.55%) 0.0000 0.0000 -0.0112 0.0587 0.0132 0.0000 0.0321 0.0257 0.0000 -0.0123 -0.2325 0.0000 0.0535 0.2683 -0.2712 0.4314 0.6513 0.2532 -0.3428 101. (0.00114) RY*( 6) P 4 s( 18.60%)p 2.19( 40.72%)d 2.19( 40.68%) 0.0000 0.0000 -0.0074 0.4308 0.0202 0.0000 0.0554 0.6242 0.0000 -0.0227 0.0980 0.0000 -0.0106 -0.0651 -0.5133 -0.0651 -0.1015 -0.3409 -0.1121 102. (0.00077) RY*( 7) P 4 s( 71.62%)p 0.09( 6.37%)d 0.31( 22.01%) 0.0000 0.0000 0.0137 0.8462 0.0001 0.0000 0.0030 -0.2408 0.0000 -0.0334 0.0130 0.0000 0.0040 -0.0666 0.4120 0.1146 -0.0578 0.0770 -0.1671 103. (0.00052) RY*( 8) P 4 s( 4.44%)p 3.89( 17.29%)d17.62( 78.27%) 0.0000 0.0000 0.0196 0.2098 0.0021 0.0000 0.0183 0.0019 0.0000 0.0468 0.4030 0.0000 0.0004 0.0890 -0.1022 0.0712 0.3576 0.1420 0.7868 104. (0.00008) RY*( 9) P 4 s( 1.09%)p25.65( 27.91%)d65.28( 71.01%) 105. (0.00000) RY*(10) P 4 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 106. (0.00409) RY*( 1) H 5 s(100.00%) -0.0113 0.9999 107. (0.00312) RY*( 1) H 6 s(100.00%) -0.0088 1.0000 108. (0.02705) RY*( 1) P 7 s( 0.04%)p99.99( 62.50%)d99.99( 37.46%) 0.0000 0.0000 0.0019 0.0199 -0.0008 0.0000 0.0031 -0.0131 0.0000 -0.0028 -0.0315 0.0000 0.1045 -0.7829 0.0526 -0.3324 -0.5046 0.0033 0.0813 109. (0.01503) RY*( 2) P 7 s( 0.83%)p52.96( 44.03%)d66.32( 55.14%) 0.0000 0.0000 -0.0170 0.0895 0.0035 0.0000 0.0837 -0.5090 0.0000 -0.0699 0.4114 0.0000 0.0045 0.0035 0.2562 -0.0618 0.0864 -0.6519 0.2224 110. (0.00621) RY*( 3) P 7 s( 0.86%)p87.24( 74.87%)d28.29( 24.28%) 0.0000 0.0000 -0.0325 0.0838 -0.0224 0.0000 0.0034 0.4131 0.0000 0.0049 0.7600 0.0000 0.0163 -0.0111 -0.2265 0.0648 -0.0378 0.1995 0.3821 111. (0.00290) RY*( 4) P 7 s( 2.21%)p 7.41( 16.35%)d36.90( 81.44%) 0.0000 0.0000 -0.0014 0.1477 0.0161 0.0000 0.0215 -0.3429 0.0000 0.0337 0.1507 0.0000 0.0367 0.1424 0.5945 0.2330 -0.2910 0.5667 0.0298 112. (0.00232) RY*( 5) P 7 s( 0.37%)p35.03( 13.07%)d99.99( 86.56%) 0.0000 0.0000 -0.0112 0.0586 0.0132 0.0000 0.0321 0.0256 0.0000 0.0122 0.2323 0.0000 -0.0536 -0.2683 0.2710 -0.4318 0.6516 0.2530 -0.3422 113. (0.00114) RY*( 6) P 7 s( 18.60%)p 2.19( 40.72%)d 2.19( 40.68%) 0.0000 0.0000 -0.0074 0.4308 0.0202 0.0000 0.0554 0.6242 0.0000 0.0227 -0.0979 0.0000 0.0106 0.0651 0.5132 0.0650 -0.1014 -0.3409 -0.1124 114. (0.00077) RY*( 7) P 7 s( 71.63%)p 0.09( 6.38%)d 0.31( 22.00%) 0.0000 0.0000 0.0137 0.8462 0.0001 0.0000 0.0030 -0.2409 0.0000 0.0334 -0.0131 0.0000 -0.0040 0.0665 -0.4120 -0.1146 -0.0576 0.0771 -0.1670 115. (0.00052) RY*( 8) P 7 s( 4.43%)p 3.90( 17.30%)d17.65( 78.27%) 0.0000 0.0000 0.0196 0.2097 0.0021 0.0000 0.0183 0.0021 0.0000 -0.0468 -0.4031 0.0000 -0.0004 -0.0889 0.1024 -0.0711 0.3570 0.1420 0.7871 116. (0.00008) RY*( 9) P 7 s( 1.09%)p25.63( 27.91%)d65.21( 71.00%) 117. (0.00000) RY*(10) P 7 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 118. (0.00409) RY*( 1) H 8 s(100.00%) -0.0113 0.9999 119. (0.00312) RY*( 1) H 9 s(100.00%) -0.0088 1.0000 120. (0.00262) RY*( 1) C 10 s( 1.92%)p47.28( 91.01%)d 3.67( 7.07%) 0.0000 0.0022 0.1385 -0.0086 -0.0061 -0.1853 -0.0068 -0.6753 0.0124 0.6476 0.1242 -0.0049 -0.1052 -0.0232 -0.2089 121. (0.00188) RY*( 2) C 10 s( 20.66%)p 3.45( 71.31%)d 0.39( 8.03%) 0.0000 -0.0295 0.4534 0.0123 0.0289 0.8249 -0.0095 -0.0016 -0.0043 0.1781 -0.2703 -0.0682 -0.0283 -0.0394 -0.0160 122. (0.00148) RY*( 3) C 10 s( 4.45%)p20.44( 90.99%)d 1.02( 4.56%) 0.0000 0.0022 0.2091 0.0282 0.0048 0.0355 0.0174 -0.6787 0.0071 -0.6690 -0.0172 0.0279 0.0730 0.1075 0.1663 123. (0.00091) RY*( 4) C 10 s( 66.91%)p 0.26( 17.57%)d 0.23( 15.52%) 0.0000 0.0154 0.8162 0.0515 0.0082 -0.3217 -0.0204 0.2676 -0.0081 -0.0063 0.3597 0.0669 0.0447 -0.0376 0.1338 124. (0.00022) RY*( 5) C 10 s( 0.82%)p11.87( 9.79%)d99.99( 89.38%) 0.0000 0.0137 0.0895 -0.0072 0.0057 -0.2921 0.0124 -0.0486 -0.0094 0.0997 -0.6321 -0.0502 0.2740 -0.5531 0.3328 125. (0.00017) RY*( 6) C 10 s( 0.52%)p 8.56( 4.48%)d99.99( 95.00%) 0.0000 -0.0028 -0.0379 0.0615 -0.0027 0.0964 0.0101 -0.0206 0.0061 -0.1868 0.1676 0.4179 -0.4764 -0.6871 -0.2195 126. (0.00007) RY*( 7) C 10 s( 2.58%)p 1.89( 4.87%)d35.94( 92.55%) 127. (0.00008) RY*( 8) C 10 s( 3.43%)p 2.69( 9.23%)d25.44( 87.33%) 128. (0.00001) RY*( 9) C 10 s( 0.01%)p50.94( 0.66%)d99.99( 99.33%) 129. (0.00002) RY*(10) C 10 s( 98.75%)p 0.00( 0.21%)d 0.01( 1.03%) 130. (0.00149) RY*( 1) H 11 s(100.00%) -0.0035 1.0000 131. (0.00168) RY*( 1) H 12 s(100.00%) -0.0024 1.0000 132. (0.00262) RY*( 1) C 13 s( 1.92%)p47.33( 91.01%)d 3.67( 7.07%) 0.0000 0.0022 0.1384 -0.0086 -0.0061 -0.1859 0.0067 0.6754 -0.0124 -0.6474 -0.1243 0.0047 -0.1051 -0.0232 -0.2088 133. (0.00188) RY*( 2) C 13 s( 20.65%)p 3.45( 71.32%)d 0.39( 8.03%) 0.0000 -0.0295 0.4532 0.0123 0.0289 0.8248 0.0095 0.0016 0.0043 -0.1789 0.2702 0.0682 -0.0285 -0.0394 -0.0162 134. (0.00148) RY*( 3) C 13 s( 4.45%)p20.44( 90.99%)d 1.02( 4.56%) 0.0000 0.0022 0.2091 0.0282 0.0048 0.0361 -0.0174 0.6787 -0.0071 0.6690 0.0175 -0.0277 0.0730 0.1075 0.1663 135. (0.00091) RY*( 4) C 13 s( 66.92%)p 0.26( 17.57%)d 0.23( 15.51%) 0.0000 0.0154 0.8163 0.0515 0.0082 -0.3217 0.0204 -0.2676 0.0081 0.0065 -0.3596 -0.0668 0.0449 -0.0376 0.1339 136. (0.00022) RY*( 5) C 13 s( 0.82%)p11.87( 9.79%)d99.99( 89.38%) 0.0000 0.0137 0.0895 -0.0072 0.0057 -0.2921 -0.0124 0.0485 0.0094 -0.0997 0.6324 0.0503 0.2736 -0.5529 0.3330 137. (0.00017) RY*( 6) C 13 s( 0.52%)p 8.56( 4.47%)d99.99( 95.00%) 0.0000 -0.0028 -0.0379 0.0615 -0.0027 0.0964 -0.0101 0.0206 -0.0061 0.1868 -0.1678 -0.4179 -0.4763 -0.6873 -0.2192 138. (0.00007) RY*( 7) C 13 s( 2.57%)p 1.89( 4.87%)d35.97( 92.56%) 139. (0.00008) RY*( 8) C 13 s( 3.43%)p 2.69( 9.23%)d25.44( 87.33%) 140. (0.00001) RY*( 9) C 13 s( 0.01%)p51.12( 0.66%)d99.99( 99.33%) 141. (0.00002) RY*(10) C 13 s( 98.75%)p 0.00( 0.21%)d 0.01( 1.03%) 142. (0.00168) RY*( 1) H 14 s(100.00%) -0.0024 1.0000 143. (0.00149) RY*( 1) H 15 s(100.00%) -0.0035 1.0000 144. (0.08341) BD*( 1)Ni 1 -Cl 2 ( 80.96%) 0.8998*Ni 1 s( 25.04%)p 1.94( 48.47%)d 1.06( 26.45%) f 0.00( 0.05%) 0.0000 0.0000 0.0013 -0.4962 -0.0641 0.0046 0.0000 0.0000 -0.0001 -0.4864 0.0159 0.0000 0.0002 -0.4972 0.0211 0.0000 0.0000 0.0109 -0.0013 0.5016 0.0205 -0.0075 -0.0009 -0.0066 -0.0017 0.0087 -0.0130 -0.1093 -0.0154 -0.0011 0.0104 0.0120 -0.0004 0.0013 0.0143 -0.0029 ( 19.04%) -0.4363*Cl 2 s( 18.34%)p 4.44( 81.46%)d 0.01( 0.20%) 0.0000 0.0001 0.4282 0.0033 0.0000 0.0000 0.6466 0.0000 0.0000 0.6283 -0.0118 0.0000 -0.0397 0.0007 0.0383 -0.0021 -0.0023 -0.0019 -0.0226 145. (0.08342) BD*( 1)Ni 1 -Cl 3 ( 80.96%) 0.8998*Ni 1 s( 25.03%)p 1.94( 48.47%)d 1.06( 26.45%) f 0.00( 0.05%) 0.0000 0.0000 0.0013 -0.4962 -0.0641 0.0045 0.0000 0.0000 -0.0001 -0.4864 0.0159 0.0000 -0.0002 0.4972 -0.0211 0.0000 0.0000 -0.0110 0.0013 -0.5016 -0.0205 0.0076 0.0009 -0.0066 -0.0017 0.0086 -0.0130 -0.1093 -0.0154 0.0011 0.0104 -0.0120 0.0004 0.0013 0.0143 0.0029 ( 19.04%) -0.4363*Cl 3 s( 18.34%)p 4.44( 81.46%)d 0.01( 0.20%) 0.0000 0.0001 0.4282 0.0033 0.0000 0.0000 0.6466 0.0000 0.0000 -0.6284 0.0118 0.0000 0.0398 -0.0007 -0.0383 0.0021 -0.0023 -0.0019 -0.0226 146. (0.07180) BD*( 1)Ni 1 - P 4 ( 75.65%) 0.8697*Ni 1 s( 22.85%)p 2.25( 51.37%)d 1.13( 25.76%) f 0.00( 0.01%) 0.0000 0.0000 -0.0001 -0.4766 -0.0367 -0.0050 0.0000 0.0000 -0.0003 0.5115 -0.0109 0.0000 -0.0001 -0.5017 0.0171 0.0000 0.0000 0.0025 -0.0007 -0.4978 -0.0096 0.0050 -0.0001 -0.0016 0.0006 -0.0229 0.0053 -0.0953 -0.0075 -0.0003 -0.0057 0.0078 -0.0001 0.0000 -0.0038 -0.0042 ( 24.35%) -0.4935* P 4 s( 33.59%)p 1.97( 66.13%)d 0.01( 0.28%) 0.0000 0.0002 0.5783 0.0378 0.0001 -0.0002 -0.6124 0.0158 0.0000 0.5329 -0.0454 0.0000 0.0011 -0.0002 -0.0474 -0.0005 -0.0002 -0.0047 -0.0239 147. (0.07180) BD*( 1)Ni 1 - P 7 ( 75.65%) 0.8697*Ni 1 s( 22.85%)p 2.25( 51.37%)d 1.13( 25.76%) f 0.00( 0.01%) 0.0000 0.0000 -0.0001 -0.4766 -0.0367 -0.0050 0.0000 0.0000 -0.0003 0.5115 -0.0109 0.0000 0.0001 0.5017 -0.0171 0.0000 0.0000 -0.0024 0.0007 0.4978 0.0096 -0.0050 0.0001 -0.0016 0.0006 -0.0228 0.0053 -0.0953 -0.0075 0.0003 -0.0057 -0.0078 0.0001 0.0000 -0.0038 0.0042 ( 24.35%) -0.4935* P 7 s( 33.59%)p 1.97( 66.13%)d 0.01( 0.28%) 0.0000 0.0002 0.5783 0.0378 0.0001 -0.0002 -0.6123 0.0158 0.0000 -0.5329 0.0454 0.0000 -0.0011 0.0002 0.0474 0.0005 -0.0002 -0.0047 -0.0239 148. (0.06051) BD*( 1) P 4 - H 5 ( 47.12%) 0.6865* P 4 s( 21.81%)p 3.54( 77.24%)d 0.04( 0.95%) 0.0000 -0.0008 0.4668 -0.0155 0.0003 0.0003 0.0748 -0.0082 -0.0003 -0.4215 -0.0197 -0.0001 0.7662 0.0396 -0.0147 0.0232 -0.0735 -0.0198 0.0541 ( 52.88%) -0.7272* H 5 s(100.00%) 0.9999 0.0113 149. (0.05204) BD*( 1) P 4 - H 6 ( 46.69%) 0.6833* P 4 s( 22.66%)p 3.37( 76.40%)d 0.04( 0.94%) 0.0000 -0.0007 0.4755 -0.0208 0.0002 0.0003 -0.0875 -0.0138 -0.0002 -0.6151 -0.0218 0.0001 -0.6137 -0.0272 -0.0009 0.0002 0.0837 -0.0462 0.0171 ( 53.31%) -0.7302* H 6 s(100.00%) 1.0000 0.0088 150. (0.08255) BD*( 1) P 4 - C 13 ( 60.78%) 0.7796* P 4 s( 22.01%)p 3.50( 77.09%)d 0.04( 0.90%) 0.0000 -0.0006 0.4684 -0.0264 -0.0006 0.0004 0.7745 0.0296 -0.0003 0.3871 0.0084 0.0000 -0.1419 -0.0129 0.0563 -0.0213 -0.0099 0.0570 -0.0450 ( 39.22%) -0.6262* C 13 s( 22.99%)p 3.35( 76.99%)d 0.00( 0.03%) 0.0001 0.4789 0.0232 -0.0010 -0.7653 0.0305 -0.3974 -0.0057 0.1589 -0.0078 0.0101 -0.0044 -0.0019 0.0099 -0.0073 151. (0.06050) BD*( 1) P 7 - H 8 ( 47.12%) 0.6864* P 7 s( 21.82%)p 3.54( 77.24%)d 0.04( 0.95%) 0.0000 0.0008 -0.4668 0.0155 -0.0003 -0.0003 -0.0746 0.0082 -0.0003 -0.4218 -0.0197 -0.0001 0.7661 0.0396 -0.0147 0.0232 0.0735 0.0199 -0.0540 ( 52.88%) -0.7272* H 8 s(100.00%) -0.9999 -0.0113 152. (0.05204) BD*( 1) P 7 - H 9 ( 46.69%) 0.6833* P 7 s( 22.66%)p 3.37( 76.40%)d 0.04( 0.94%) 0.0000 0.0007 -0.4755 0.0207 -0.0002 -0.0003 0.0874 0.0138 -0.0002 -0.6149 -0.0218 0.0001 -0.6139 -0.0272 -0.0009 0.0002 -0.0837 0.0462 -0.0171 ( 53.31%) -0.7302* H 9 s(100.00%) -1.0000 -0.0088 153. (0.08257) BD*( 1) P 7 - C 10 ( 60.78%) 0.7796* P 7 s( 22.01%)p 3.50( 77.09%)d 0.04( 0.90%) 0.0000 -0.0006 0.4684 -0.0264 -0.0006 0.0004 0.7745 0.0296 0.0003 -0.3871 -0.0084 0.0000 0.1416 0.0129 -0.0563 0.0212 -0.0099 0.0570 -0.0450 ( 39.22%) -0.6262* C 10 s( 22.99%)p 3.35( 76.99%)d 0.00( 0.03%) 0.0001 0.4789 0.0232 -0.0010 -0.7653 0.0305 0.3974 0.0057 -0.1586 0.0078 -0.0101 0.0044 -0.0019 0.0099 -0.0073 154. (0.01380) BD*( 1) C 10 - H 11 ( 36.17%) 0.6014* C 10 s( 25.91%)p 2.86( 74.03%)d 0.00( 0.06%) 0.0001 -0.5090 0.0088 0.0004 -0.6362 -0.0070 -0.4870 0.0009 0.3134 -0.0112 -0.0176 0.0105 0.0087 -0.0045 0.0073 ( 63.83%) -0.7990* H 11 s(100.00%) -1.0000 -0.0035 155. (0.01040) BD*( 1) C 10 - H 12 ( 36.64%) 0.6053* C 10 s( 23.70%)p 3.22( 76.23%)d 0.00( 0.07%) 0.0001 -0.4869 0.0029 0.0005 -0.0898 -0.0188 0.0694 -0.0097 -0.8654 -0.0058 0.0001 -0.0013 0.0032 -0.0002 -0.0253 ( 63.36%) -0.7960* H 12 s(100.00%) -1.0000 -0.0024 156. (0.01030) BD*( 1) C 10 - C 13 ( 50.00%) 0.7071* C 10 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.04%) 0.0001 0.5224 -0.0202 0.0019 -0.0012 0.0223 -0.7737 -0.0177 -0.3559 -0.0114 0.0029 0.0017 0.0128 -0.0141 -0.0051 ( 50.00%) -0.7071* C 13 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.04%) 0.0001 0.5224 -0.0202 0.0019 -0.0011 0.0223 0.7737 0.0177 0.3559 0.0114 -0.0029 -0.0017 0.0128 -0.0141 -0.0051 157. (0.01040) BD*( 1) C 13 - H 14 ( 36.64%) 0.6053* C 13 s( 23.70%)p 3.22( 76.23%)d 0.00( 0.07%) -0.0001 0.4869 -0.0029 -0.0005 0.0895 0.0188 0.0694 -0.0097 -0.8654 -0.0058 0.0001 -0.0013 -0.0032 0.0002 0.0253 ( 63.36%) -0.7960* H 14 s(100.00%) 1.0000 0.0024 158. (0.01380) BD*( 1) C 13 - H 15 ( 36.17%) 0.6014* C 13 s( 25.91%)p 2.86( 74.03%)d 0.00( 0.06%) 0.0001 -0.5090 0.0088 0.0004 -0.6363 -0.0070 0.4870 -0.0009 -0.3131 0.0112 0.0176 -0.0105 0.0087 -0.0045 0.0073 ( 63.83%) -0.7990* H 15 s(100.00%) -1.0000 -0.0035 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Ni 1 -Cl 2 88.0 229.6 90.8 45.3 175.6 92.5 43.6 6.0 2. BD ( 1)Ni 1 -Cl 3 92.0 130.4 89.2 314.7 175.6 87.5 316.4 6.0 3. BD ( 1)Ni 1 - P 4 90.3 315.8 90.1 135.9 179.6 89.9 140.8 5.0 4. BD ( 1)Ni 1 - P 7 89.7 44.2 89.9 224.1 179.6 90.1 219.2 5.0 5. BD ( 1) P 4 - H 5 32.4 284.6 29.0 278.6 4.6 -- -- -- 6. BD ( 1) P 4 - H 6 132.7 267.2 134.8 261.0 5.0 -- -- -- 7. BD ( 1) P 4 - C 13 99.4 25.1 99.8 26.2 1.1 79.8 208.8 3.7 8. BD ( 1) P 7 - H 8 147.5 75.4 151.0 81.4 4.6 -- -- -- 9. BD ( 1) P 7 - H 9 47.3 92.8 45.2 99.0 5.0 -- -- -- 10. BD ( 1) P 7 - C 10 80.6 334.9 80.2 333.8 1.1 100.2 151.3 3.7 12. BD ( 1) C 10 - H 12 7.2 327.0 8.1 331.2 1.1 -- -- -- 13. BD ( 1) C 10 - C 13 114.3 270.0 114.9 271.5 1.5 65.1 88.5 1.5 14. BD ( 1) C 13 - H 14 172.8 33.1 171.9 28.8 1.1 -- -- -- 51. LP*( 5)Ni 1 -- -- 1.0 90.2 -- -- -- -- 53. LP ( 2)Cl 2 -- -- 82.7 141.0 -- -- -- -- 54. LP ( 3)Cl 2 -- -- 7.7 326.5 -- -- -- -- 56. LP ( 2)Cl 3 -- -- 97.3 219.0 -- -- -- -- 57. LP ( 3)Cl 3 -- -- 172.3 33.5 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Ni 1 -Cl 2 /147. BD*( 1)Ni 1 - P 7 1.37 0.79 0.029 1. BD ( 1)Ni 1 -Cl 2 /150. BD*( 1) P 4 - C 13 4.45 0.63 0.048 2. BD ( 1)Ni 1 -Cl 3 /146. BD*( 1)Ni 1 - P 4 1.37 0.79 0.029 2. BD ( 1)Ni 1 -Cl 3 /153. BD*( 1) P 7 - C 10 4.45 0.63 0.048 3. BD ( 1)Ni 1 - P 4 / 77. RY*( 2)Cl 2 0.56 1.34 0.025 3. BD ( 1)Ni 1 - P 4 /145. BD*( 1)Ni 1 -Cl 3 5.88 0.71 0.058 3. BD ( 1)Ni 1 - P 4 /146. BD*( 1)Ni 1 - P 4 1.70 0.80 0.033 3. BD ( 1)Ni 1 - P 4 /147. BD*( 1)Ni 1 - P 7 1.15 0.80 0.027 3. BD ( 1)Ni 1 - P 4 /148. BD*( 1) P 4 - H 5 1.43 0.72 0.029 3. BD ( 1)Ni 1 - P 4 /149. BD*( 1) P 4 - H 6 1.45 0.74 0.029 3. BD ( 1)Ni 1 - P 4 /150. BD*( 1) P 4 - C 13 3.82 0.64 0.044 3. BD ( 1)Ni 1 - P 4 /151. BD*( 1) P 7 - H 8 0.92 0.72 0.023 3. BD ( 1)Ni 1 - P 4 /152. BD*( 1) P 7 - H 9 1.86 0.74 0.033 3. BD ( 1)Ni 1 - P 4 /153. BD*( 1) P 7 - C 10 1.43 0.64 0.027 3. BD ( 1)Ni 1 - P 4 /158. BD*( 1) C 13 - H 15 1.63 0.93 0.035 4. BD ( 1)Ni 1 - P 7 / 87. RY*( 2)Cl 3 0.56 1.34 0.025 4. BD ( 1)Ni 1 - P 7 /144. BD*( 1)Ni 1 -Cl 2 5.88 0.71 0.058 4. BD ( 1)Ni 1 - P 7 /146. BD*( 1)Ni 1 - P 4 1.15 0.80 0.027 4. BD ( 1)Ni 1 - P 7 /147. BD*( 1)Ni 1 - P 7 1.70 0.80 0.033 4. BD ( 1)Ni 1 - P 7 /148. BD*( 1) P 4 - H 5 0.92 0.72 0.023 4. BD ( 1)Ni 1 - P 7 /149. BD*( 1) P 4 - H 6 1.86 0.74 0.033 4. BD ( 1)Ni 1 - P 7 /150. BD*( 1) P 4 - C 13 1.43 0.64 0.027 4. BD ( 1)Ni 1 - P 7 /151. BD*( 1) P 7 - H 8 1.43 0.72 0.029 4. BD ( 1)Ni 1 - P 7 /152. BD*( 1) P 7 - H 9 1.45 0.74 0.029 4. BD ( 1)Ni 1 - P 7 /153. BD*( 1) P 7 - C 10 3.82 0.64 0.044 4. BD ( 1)Ni 1 - P 7 /154. BD*( 1) C 10 - H 11 1.63 0.93 0.035 5. BD ( 1) P 4 - H 5 /145. BD*( 1)Ni 1 -Cl 3 1.36 0.75 0.029 5. BD ( 1) P 4 - H 5 /149. BD*( 1) P 4 - H 6 1.52 0.77 0.031 5. BD ( 1) P 4 - H 5 /150. BD*( 1) P 4 - C 13 2.36 0.68 0.036 5. BD ( 1) P 4 - H 5 /157. BD*( 1) C 13 - H 14 1.22 0.95 0.030 6. BD ( 1) P 4 - H 6 /144. BD*( 1)Ni 1 -Cl 2 0.52 0.75 0.018 6. BD ( 1) P 4 - H 6 /145. BD*( 1)Ni 1 -Cl 3 1.29 0.75 0.028 6. BD ( 1) P 4 - H 6 /148. BD*( 1) P 4 - H 5 1.40 0.76 0.029 6. BD ( 1) P 4 - H 6 /150. BD*( 1) P 4 - C 13 2.30 0.68 0.036 6. BD ( 1) P 4 - H 6 /156. BD*( 1) C 10 - C 13 1.31 0.86 0.030 7. BD ( 1) P 4 - C 13 /121. RY*( 2) C 10 0.55 1.55 0.026 7. BD ( 1) P 4 - C 13 /145. BD*( 1)Ni 1 -Cl 3 1.31 0.80 0.029 7. BD ( 1) P 4 - C 13 /148. BD*( 1) P 4 - H 5 0.98 0.81 0.025 7. BD ( 1) P 4 - C 13 /149. BD*( 1) P 4 - H 6 1.13 0.82 0.027 7. BD ( 1) P 4 - C 13 /150. BD*( 1) P 4 - C 13 0.66 0.73 0.020 7. BD ( 1) P 4 - C 13 /154. BD*( 1) C 10 - H 11 2.42 1.02 0.044 8. BD ( 1) P 7 - H 8 /144. BD*( 1)Ni 1 -Cl 2 1.36 0.75 0.029 8. BD ( 1) P 7 - H 8 /152. BD*( 1) P 7 - H 9 1.52 0.77 0.031 8. BD ( 1) P 7 - H 8 /153. BD*( 1) P 7 - C 10 2.36 0.68 0.036 8. BD ( 1) P 7 - H 8 /155. BD*( 1) C 10 - H 12 1.22 0.95 0.030 9. BD ( 1) P 7 - H 9 /144. BD*( 1)Ni 1 -Cl 2 1.29 0.75 0.028 9. BD ( 1) P 7 - H 9 /145. BD*( 1)Ni 1 -Cl 3 0.52 0.75 0.018 9. BD ( 1) P 7 - H 9 /151. BD*( 1) P 7 - H 8 1.40 0.76 0.029 9. BD ( 1) P 7 - H 9 /153. BD*( 1) P 7 - C 10 2.30 0.68 0.036 9. BD ( 1) P 7 - H 9 /156. BD*( 1) C 10 - C 13 1.31 0.86 0.030 10. BD ( 1) P 7 - C 10 /133. RY*( 2) C 13 0.55 1.54 0.026 10. BD ( 1) P 7 - C 10 /144. BD*( 1)Ni 1 -Cl 2 1.31 0.80 0.029 10. BD ( 1) P 7 - C 10 /151. BD*( 1) P 7 - H 8 0.98 0.81 0.025 10. BD ( 1) P 7 - C 10 /152. BD*( 1) P 7 - H 9 1.13 0.82 0.027 10. BD ( 1) P 7 - C 10 /153. BD*( 1) P 7 - C 10 0.66 0.73 0.020 10. BD ( 1) P 7 - C 10 /158. BD*( 1) C 13 - H 15 2.42 1.02 0.044 11. BD ( 1) C 10 - H 11 /147. BD*( 1)Ni 1 - P 7 0.62 0.84 0.021 11. BD ( 1) C 10 - H 11 /150. BD*( 1) P 4 - C 13 2.90 0.68 0.040 11. BD ( 1) C 10 - H 11 /156. BD*( 1) C 10 - C 13 0.54 0.86 0.019 12. BD ( 1) C 10 - H 12 /132. RY*( 1) C 13 0.78 1.40 0.030 12. BD ( 1) C 10 - H 12 /151. BD*( 1) P 7 - H 8 1.15 0.76 0.027 12. BD ( 1) C 10 - H 12 /157. BD*( 1) C 13 - H 14 2.37 0.95 0.043 13. BD ( 1) C 10 - C 13 /149. BD*( 1) P 4 - H 6 0.59 0.88 0.020 13. BD ( 1) C 10 - C 13 /152. BD*( 1) P 7 - H 9 0.59 0.88 0.020 13. BD ( 1) C 10 - C 13 /154. BD*( 1) C 10 - H 11 0.65 1.07 0.024 13. BD ( 1) C 10 - C 13 /155. BD*( 1) C 10 - H 12 0.52 1.06 0.021 13. BD ( 1) C 10 - C 13 /157. BD*( 1) C 13 - H 14 0.52 1.06 0.021 13. BD ( 1) C 10 - C 13 /158. BD*( 1) C 13 - H 15 0.65 1.07 0.024 14. BD ( 1) C 13 - H 14 /120. RY*( 1) C 10 0.78 1.40 0.030 14. BD ( 1) C 13 - H 14 /148. BD*( 1) P 4 - H 5 1.15 0.76 0.027 14. BD ( 1) C 13 - H 14 /155. BD*( 1) C 10 - H 12 2.37 0.95 0.043 15. BD ( 1) C 13 - H 15 /146. BD*( 1)Ni 1 - P 4 0.62 0.84 0.021 15. BD ( 1) C 13 - H 15 /153. BD*( 1) P 7 - C 10 2.90 0.68 0.040 15. BD ( 1) C 13 - H 15 /156. BD*( 1) C 10 - C 13 0.54 0.86 0.019 18. CR ( 3)Ni 1 / 98. RY*( 3) P 4 0.62 5.94 0.054 18. CR ( 3)Ni 1 /110. RY*( 3) P 7 0.62 5.94 0.054 18. CR ( 3)Ni 1 /144. BD*( 1)Ni 1 -Cl 2 1.04 5.79 0.071 18. CR ( 3)Ni 1 /145. BD*( 1)Ni 1 -Cl 3 1.04 5.79 0.071 18. CR ( 3)Ni 1 /146. BD*( 1)Ni 1 - P 4 1.46 5.88 0.084 18. CR ( 3)Ni 1 /147. BD*( 1)Ni 1 - P 7 1.46 5.88 0.084 18. CR ( 3)Ni 1 /148. BD*( 1) P 4 - H 5 0.63 5.80 0.055 18. CR ( 3)Ni 1 /149. BD*( 1) P 4 - H 6 0.78 5.82 0.061 18. CR ( 3)Ni 1 /151. BD*( 1) P 7 - H 8 0.63 5.80 0.055 18. CR ( 3)Ni 1 /152. BD*( 1) P 7 - H 9 0.78 5.82 0.061 20. CR ( 5)Ni 1 /146. BD*( 1)Ni 1 - P 4 0.63 3.01 0.040 20. CR ( 5)Ni 1 /147. BD*( 1)Ni 1 - P 7 0.63 3.01 0.040 24. CR ( 9)Ni 1 / 51. LP*( 5)Ni 1 1.80 2.76 0.065 26. CR ( 2)Cl 2 /145. BD*( 1)Ni 1 -Cl 3 0.54 10.56 0.069 26. CR ( 2)Cl 2 /146. BD*( 1)Ni 1 - P 4 0.70 10.64 0.078 26. CR ( 2)Cl 2 /147. BD*( 1)Ni 1 - P 7 3.42 10.64 0.173 31. CR ( 2)Cl 3 /144. BD*( 1)Ni 1 -Cl 2 0.54 10.56 0.069 31. CR ( 2)Cl 3 /146. BD*( 1)Ni 1 - P 4 3.42 10.64 0.173 31. CR ( 2)Cl 3 /147. BD*( 1)Ni 1 - P 7 0.70 10.64 0.078 36. CR ( 2) P 4 /106. RY*( 1) H 5 0.77 8.11 0.071 36. CR ( 2) P 4 /107. RY*( 1) H 6 0.81 8.11 0.072 36. CR ( 2) P 4 /144. BD*( 1)Ni 1 -Cl 2 1.43 7.53 0.095 36. CR ( 2) P 4 /145. BD*( 1)Ni 1 -Cl 3 2.91 7.53 0.135 36. CR ( 2) P 4 /147. BD*( 1)Ni 1 - P 7 0.97 7.61 0.078 36. CR ( 2) P 4 /148. BD*( 1) P 4 - H 5 0.75 7.54 0.068 36. CR ( 2) P 4 /149. BD*( 1) P 4 - H 6 0.79 7.55 0.070 36. CR ( 2) P 4 /150. BD*( 1) P 4 - C 13 1.18 7.46 0.085 41. CR ( 2) P 7 /118. RY*( 1) H 8 0.77 8.11 0.071 41. CR ( 2) P 7 /119. RY*( 1) H 9 0.81 8.11 0.072 41. CR ( 2) P 7 /144. BD*( 1)Ni 1 -Cl 2 2.91 7.53 0.135 41. CR ( 2) P 7 /145. BD*( 1)Ni 1 -Cl 3 1.43 7.53 0.095 41. CR ( 2) P 7 /146. BD*( 1)Ni 1 - P 4 0.97 7.61 0.078 41. CR ( 2) P 7 /151. BD*( 1) P 7 - H 8 0.75 7.54 0.068 41. CR ( 2) P 7 /152. BD*( 1) P 7 - H 9 0.79 7.55 0.070 41. CR ( 2) P 7 /153. BD*( 1) P 7 - C 10 1.18 7.46 0.085 45. CR ( 1) C 10 /109. RY*( 2) P 7 0.54 10.69 0.068 45. CR ( 1) C 10 /130. RY*( 1) H 11 0.52 10.72 0.067 45. CR ( 1) C 10 /134. RY*( 3) C 13 0.85 10.81 0.085 46. CR ( 1) C 13 / 97. RY*( 2) P 4 0.54 10.69 0.068 46. CR ( 1) C 13 /122. RY*( 3) C 10 0.85 10.81 0.085 46. CR ( 1) C 13 /143. RY*( 1) H 15 0.52 10.72 0.067 47. LP ( 1)Ni 1 / 76. RY*( 1)Cl 2 1.09 1.23 0.033 47. LP ( 1)Ni 1 / 86. RY*( 1)Cl 3 1.09 1.23 0.033 47. LP ( 1)Ni 1 / 98. RY*( 3) P 4 1.92 0.58 0.030 47. LP ( 1)Ni 1 /110. RY*( 3) P 7 1.92 0.58 0.030 48. LP ( 2)Ni 1 / 96. RY*( 1) P 4 1.70 0.67 0.030 48. LP ( 2)Ni 1 /108. RY*( 1) P 7 1.70 0.67 0.030 48. LP ( 2)Ni 1 /148. BD*( 1) P 4 - H 5 1.36 0.46 0.022 48. LP ( 2)Ni 1 /149. BD*( 1) P 4 - H 6 0.71 0.47 0.016 48. LP ( 2)Ni 1 /151. BD*( 1) P 7 - H 8 1.35 0.46 0.022 48. LP ( 2)Ni 1 /152. BD*( 1) P 7 - H 9 0.71 0.47 0.016 49. LP ( 3)Ni 1 / 97. RY*( 2) P 4 1.41 0.85 0.031 49. LP ( 3)Ni 1 /109. RY*( 2) P 7 1.41 0.85 0.031 49. LP ( 3)Ni 1 /149. BD*( 1) P 4 - H 6 1.08 0.50 0.021 49. LP ( 3)Ni 1 /150. BD*( 1) P 4 - C 13 2.34 0.41 0.028 49. LP ( 3)Ni 1 /152. BD*( 1) P 7 - H 9 1.08 0.50 0.021 49. LP ( 3)Ni 1 /153. BD*( 1) P 7 - C 10 2.34 0.41 0.028 50. LP ( 4)Ni 1 / 51. LP*( 5)Ni 1 2.91 0.31 0.027 50. LP ( 4)Ni 1 / 96. RY*( 1) P 4 2.65 0.66 0.038 50. LP ( 4)Ni 1 /108. RY*( 1) P 7 2.65 0.66 0.038 50. LP ( 4)Ni 1 /148. BD*( 1) P 4 - H 5 2.21 0.45 0.029 50. LP ( 4)Ni 1 /149. BD*( 1) P 4 - H 6 1.44 0.46 0.023 50. LP ( 4)Ni 1 /151. BD*( 1) P 7 - H 8 2.21 0.45 0.029 50. LP ( 4)Ni 1 /152. BD*( 1) P 7 - H 9 1.44 0.46 0.023 51. LP*( 5)Ni 1 / 96. RY*( 1) P 4 0.56 0.35 0.046 51. LP*( 5)Ni 1 /108. RY*( 1) P 7 0.56 0.35 0.046 51. LP*( 5)Ni 1 /148. BD*( 1) P 4 - H 5 1.79 0.13 0.046 51. LP*( 5)Ni 1 /149. BD*( 1) P 4 - H 6 1.20 0.14 0.040 51. LP*( 5)Ni 1 /151. BD*( 1) P 7 - H 8 1.79 0.13 0.046 51. LP*( 5)Ni 1 /152. BD*( 1) P 7 - H 9 1.20 0.14 0.040 52. LP ( 1)Cl 2 /144. BD*( 1)Ni 1 -Cl 2 1.78 1.04 0.039 52. LP ( 1)Cl 2 /146. BD*( 1)Ni 1 - P 4 1.97 1.12 0.042 52. LP ( 1)Cl 2 /147. BD*( 1)Ni 1 - P 7 8.75 1.12 0.089 52. LP ( 1)Cl 2 /150. BD*( 1) P 4 - C 13 1.10 0.97 0.030 53. LP ( 2)Cl 2 /144. BD*( 1)Ni 1 -Cl 2 2.55 0.49 0.032 53. LP ( 2)Cl 2 /145. BD*( 1)Ni 1 -Cl 3 4.75 0.49 0.044 53. LP ( 2)Cl 2 /147. BD*( 1)Ni 1 - P 7 1.35 0.58 0.025 53. LP ( 2)Cl 2 /150. BD*( 1) P 4 - C 13 2.09 0.43 0.027 54. LP ( 3)Cl 2 / 51. LP*( 5)Ni 1 11.18 0.33 0.055 55. LP ( 1)Cl 3 /145. BD*( 1)Ni 1 -Cl 3 1.79 1.04 0.039 55. LP ( 1)Cl 3 /146. BD*( 1)Ni 1 - P 4 8.75 1.12 0.089 55. LP ( 1)Cl 3 /147. BD*( 1)Ni 1 - P 7 1.97 1.12 0.042 55. LP ( 1)Cl 3 /153. BD*( 1) P 7 - C 10 1.10 0.97 0.030 56. LP ( 2)Cl 3 /144. BD*( 1)Ni 1 -Cl 2 4.75 0.49 0.044 56. LP ( 2)Cl 3 /145. BD*( 1)Ni 1 -Cl 3 2.55 0.49 0.032 56. LP ( 2)Cl 3 /146. BD*( 1)Ni 1 - P 4 1.35 0.58 0.025 56. LP ( 2)Cl 3 /153. BD*( 1) P 7 - C 10 2.10 0.42 0.027 57. LP ( 3)Cl 3 / 51. LP*( 5)Ni 1 11.18 0.33 0.055 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C2H8P2NiCl2) 1. BD ( 1)Ni 1 -Cl 2 1.94524 -0.50975 150(v),147(g) 2. BD ( 1)Ni 1 -Cl 3 1.94523 -0.50974 153(v),146(g) 3. BD ( 1)Ni 1 - P 4 1.91529 -0.52050 145(g),150(g),152(v),146(g) 158(v),149(g),148(g),153(v) 147(g),151(v),77(v) 4. BD ( 1)Ni 1 - P 7 1.91529 -0.52050 144(g),153(g),149(v),147(g) 154(v),152(g),151(g),150(v) 146(g),148(v),87(v) 5. BD ( 1) P 4 - H 5 1.98473 -0.55351 150(g),149(g),145(v),157(v) 6. BD ( 1) P 4 - H 6 1.98471 -0.55587 150(g),148(g),145(v),156(v) 144(v) 7. BD ( 1) P 4 - C 13 1.98069 -0.60337 154(v),145(v),149(g),148(g) 150(g),121(v) 8. BD ( 1) P 7 - H 8 1.98473 -0.55351 153(g),152(g),144(v),155(v) 9. BD ( 1) P 7 - H 9 1.98471 -0.55586 153(g),151(g),144(v),156(v) 145(v) 10. BD ( 1) P 7 - C 10 1.98068 -0.60337 158(v),144(v),152(g),151(g) 153(g),133(v) 11. BD ( 1) C 10 - H 11 1.98246 -0.56034 150(v),147(v),156(g) 12. BD ( 1) C 10 - H 12 1.98232 -0.55553 157(v),151(v),132(v) 13. BD ( 1) C 10 - C 13 1.99039 -0.66024 154(g),158(g),149(v),152(v) 155(g),157(g) 14. BD ( 1) C 13 - H 14 1.98232 -0.55553 155(v),148(v),120(v) 15. BD ( 1) C 13 - H 15 1.98246 -0.56034 153(v),146(v),156(g) 16. CR ( 1)Ni 1 2.00000 -266.75435 17. CR ( 2)Ni 1 2.00000 -67.24921 18. CR ( 3)Ni 1 1.99734 -5.60060 147(g),146(g),144(g),145(g) 149(v),152(v),148(v),151(v) 110(v),98(v) 19. CR ( 4)Ni 1 2.00000 -31.13816 20. CR ( 5)Ni 1 1.99929 -2.73331 146(g),147(g) 21. CR ( 6)Ni 1 2.00000 -31.13618 22. CR ( 7)Ni 1 1.99929 -2.72985 23. CR ( 8)Ni 1 2.00000 -31.10956 24. CR ( 9)Ni 1 1.99867 -2.69033 51(g) 25. CR ( 1)Cl 2 2.00000 -100.14114 26. CR ( 2)Cl 2 1.99978 -10.36289 147(v),146(v),145(v) 27. CR ( 3)Cl 2 1.99994 -7.14130 28. CR ( 4)Cl 2 1.99990 -7.14084 29. CR ( 5)Cl 2 1.99999 -7.13942 30. CR ( 1)Cl 3 2.00000 -100.14115 31. CR ( 2)Cl 3 1.99978 -10.36291 146(v),147(v),144(v) 32. CR ( 3)Cl 3 1.99994 -7.14131 33. CR ( 4)Cl 3 1.99990 -7.14085 34. CR ( 5)Cl 3 1.99999 -7.13943 35. CR ( 1) P 4 2.00000 -76.23467 36. CR ( 2) P 4 1.99761 -7.33677 145(v),144(v),150(g),147(v) 107(v),149(g),106(v),148(g) 37. CR ( 3) P 4 1.99964 -4.77342 38. CR ( 4) P 4 1.99970 -4.77380 39. CR ( 5) P 4 1.99983 -4.77547 40. CR ( 1) P 7 2.00000 -76.23467 41. CR ( 2) P 7 1.99761 -7.33677 144(v),145(v),153(g),146(v) 119(v),152(g),118(v),151(g) 42. CR ( 3) P 7 1.99964 -4.77342 43. CR ( 4) P 7 1.99970 -4.77380 44. CR ( 5) P 7 1.99983 -4.77547 45. CR ( 1) C 10 1.99937 -10.12597 134(v),109(v),130(v) 46. CR ( 1) C 13 1.99937 -10.12597 122(v),97(v),143(v) 47. LP ( 1)Ni 1 1.98221 -0.24635 110(v),98(v),76(v),86(v) 48. LP ( 2)Ni 1 1.93890 -0.25096 96(v),108(v),148(v),151(v) 152(v),149(v) 49. LP ( 3)Ni 1 1.93450 -0.28679 150(v),153(v),97(v),109(v) 149(v),152(v) 50. LP ( 4)Ni 1 1.86685 -0.24260 51(g),96(v),108(v),148(v) 151(v),152(v),149(v) 51. LP*( 5)Ni 1 0.11808 0.07156 148(v),151(v),152(v),149(v) 52. LP ( 1)Cl 2 1.96815 -0.84323 147(v),146(v),144(g),150(r) 53. LP ( 2)Cl 2 1.94954 -0.30151 145(v),144(g),150(r),147(v) 54. LP ( 3)Cl 2 1.93636 -0.26008 51(v) 55. LP ( 1)Cl 3 1.96815 -0.84339 146(v),147(v),145(g),153(r) 56. LP ( 2)Cl 3 1.94952 -0.30135 144(v),145(g),153(r),146(v) 57. LP ( 3)Cl 3 1.93638 -0.26009 51(v) 58. RY*( 1)Ni 1 0.00176 0.45376 59. RY*( 2)Ni 1 0.00172 0.69275 60. RY*( 3)Ni 1 0.00124 0.75184 61. RY*( 4)Ni 1 0.00072 0.59269 62. RY*( 5)Ni 1 0.00019 1.90976 63. RY*( 6)Ni 1 0.00016 1.68539 64. RY*( 7)Ni 1 0.00013 2.12549 65. RY*( 8)Ni 1 0.00004 1.05600 66. RY*( 9)Ni 1 0.00005 2.33016 67. RY*( 10)Ni 1 0.00004 2.12411 68. RY*( 11)Ni 1 0.00002 2.39866 69. RY*( 12)Ni 1 0.00001 2.41481 70. RY*( 13)Ni 1 0.00002 2.35744 71. RY*( 14)Ni 1 0.00000 1.67305 72. RY*( 15)Ni 1 0.00001 1.75762 73. RY*( 16)Ni 1 0.00001 2.21096 74. RY*( 17)Ni 1 0.00000 32.43855 75. RY*( 18)Ni 1 0.00000 2.33986 76. RY*( 1)Cl 2 0.00219 0.98652 77. RY*( 2)Cl 2 0.00129 0.81853 78. RY*( 3)Cl 2 0.00112 0.80395 79. RY*( 4)Cl 2 0.00040 0.76546 80. RY*( 5)Cl 2 0.00013 0.72683 81. RY*( 6)Cl 2 0.00012 0.62410 82. RY*( 7)Cl 2 0.00009 0.96008 83. RY*( 8)Cl 2 0.00003 0.92158 84. RY*( 9)Cl 2 0.00001 1.27002 85. RY*( 10)Cl 2 0.00000 3.94506 86. RY*( 1)Cl 3 0.00219 0.98653 87. RY*( 2)Cl 3 0.00129 0.81847 88. RY*( 3)Cl 3 0.00112 0.80391 89. RY*( 4)Cl 3 0.00040 0.76553 90. RY*( 5)Cl 3 0.00013 0.72680 91. RY*( 6)Cl 3 0.00012 0.62407 92. RY*( 7)Cl 3 0.00009 0.96012 93. RY*( 8)Cl 3 0.00003 0.92158 94. RY*( 9)Cl 3 0.00001 1.26989 95. RY*( 10)Cl 3 0.00000 3.94522 96. RY*( 1) P 4 0.02705 0.41993 97. RY*( 2) P 4 0.01502 0.56784 98. RY*( 3) P 4 0.00621 0.33475 99. RY*( 4) P 4 0.00290 0.68018 100. RY*( 5) P 4 0.00232 0.74494 101. RY*( 6) P 4 0.00114 0.69139 102. RY*( 7) P 4 0.00077 0.64874 103. RY*( 8) P 4 0.00052 0.71089 104. RY*( 9) P 4 0.00008 0.67331 105. RY*( 10) P 4 0.00000 3.36945 106. RY*( 1) H 5 0.00409 0.77476 107. RY*( 1) H 6 0.00312 0.77144 108. RY*( 1) P 7 0.02705 0.41993 109. RY*( 2) P 7 0.01503 0.56783 110. RY*( 3) P 7 0.00621 0.33471 111. RY*( 4) P 7 0.00290 0.68018 112. RY*( 5) P 7 0.00232 0.74499 113. RY*( 6) P 7 0.00114 0.69143 114. RY*( 7) P 7 0.00077 0.64865 115. RY*( 8) P 7 0.00052 0.71095 116. RY*( 9) P 7 0.00008 0.67328 117. RY*( 10) P 7 0.00000 3.36945 118. RY*( 1) H 8 0.00409 0.77477 119. RY*( 1) H 9 0.00312 0.77144 120. RY*( 1) C 10 0.00262 0.84845 121. RY*( 2) C 10 0.00188 0.94179 122. RY*( 3) C 10 0.00148 0.68491 123. RY*( 4) C 10 0.00091 1.27912 124. RY*( 5) C 10 0.00022 1.88964 125. RY*( 6) C 10 0.00017 1.72531 126. RY*( 7) C 10 0.00007 1.97806 127. RY*( 8) C 10 0.00008 1.89176 128. RY*( 9) C 10 0.00001 1.92697 129. RY*( 10) C 10 0.00002 4.07836 130. RY*( 1) H 11 0.00149 0.59082 131. RY*( 1) H 12 0.00168 0.61477 132. RY*( 1) C 13 0.00262 0.84840 133. RY*( 2) C 13 0.00188 0.94162 134. RY*( 3) C 13 0.00148 0.68495 135. RY*( 4) C 13 0.00091 1.27914 136. RY*( 5) C 13 0.00022 1.88966 137. RY*( 6) C 13 0.00017 1.72532 138. RY*( 7) C 13 0.00007 1.97819 139. RY*( 8) C 13 0.00008 1.89174 140. RY*( 9) C 13 0.00001 1.92695 141. RY*( 10) C 13 0.00002 4.07834 142. RY*( 1) H 14 0.00168 0.61478 143. RY*( 1) H 15 0.00149 0.59082 144. BD*( 1)Ni 1 -Cl 2 0.08341 0.19240 145. BD*( 1)Ni 1 -Cl 3 0.08342 0.19238 146. BD*( 1)Ni 1 - P 4 0.07180 0.27546 147. BD*( 1)Ni 1 - P 7 0.07180 0.27546 148. BD*( 1) P 4 - H 5 0.06051 0.20411 149. BD*( 1) P 4 - H 6 0.05204 0.21497 150. BD*( 1) P 4 - C 13 0.08255 0.12353 151. BD*( 1) P 7 - H 8 0.06050 0.20413 152. BD*( 1) P 7 - H 9 0.05204 0.21496 153. BD*( 1) P 7 - C 10 0.08257 0.12352 154. BD*( 1) C 10 - H 11 0.01380 0.41447 155. BD*( 1) C 10 - H 12 0.01040 0.39799 156. BD*( 1) C 10 - C 13 0.01030 0.30188 157. BD*( 1) C 13 - H 14 0.01040 0.39800 158. BD*( 1) C 13 - H 15 0.01380 0.41447 ------------------------------- Total Lewis 110.95792 ( 99.0696%) Valence non-Lewis 0.87742 ( 0.7834%) Rydberg non-Lewis 0.16466 ( 0.1470%) ------------------------------- Total unit 1 112.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.6111 -0.0089 -0.0065 0.0042 3.4723 3.8673 Low frequencies --- 64.5954 81.1912 117.9799 Diagonal vibrational polarizability: 27.8973596 20.7231176 7.0485179 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 64.5952 81.1888 117.9788 Red. masses -- 6.6549 4.3121 8.9510 Frc consts -- 0.0164 0.0167 0.0734 IR Inten -- 0.0487 1.4135 1.3592 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.05 -0.09 0.00 0.15 0.07 2 17 0.01 0.00 0.21 0.07 -0.02 0.09 0.21 -0.08 -0.07 3 17 0.01 0.00 -0.21 -0.07 -0.02 0.09 -0.21 -0.08 -0.07 4 15 0.00 0.00 -0.19 -0.05 0.00 -0.11 -0.15 0.02 0.07 5 1 0.03 -0.18 -0.31 -0.24 -0.13 -0.16 -0.14 0.07 0.09 6 1 -0.04 0.15 -0.35 0.02 0.11 -0.23 -0.32 0.00 0.11 7 15 0.00 0.00 0.19 0.05 0.00 -0.11 0.15 0.02 0.07 8 1 0.03 0.18 0.31 0.24 -0.13 -0.16 0.14 0.07 0.09 9 1 -0.04 -0.15 0.35 -0.02 0.11 -0.23 0.32 0.00 0.11 10 6 -0.02 -0.05 0.12 -0.04 -0.05 0.20 0.10 -0.17 -0.11 11 1 0.00 0.00 0.24 0.05 -0.08 0.36 0.12 -0.24 -0.20 12 1 -0.04 -0.23 0.11 -0.26 -0.06 0.22 0.22 -0.18 -0.13 13 6 -0.02 0.05 -0.12 0.04 -0.05 0.20 -0.10 -0.17 -0.11 14 1 -0.04 0.23 -0.11 0.26 -0.06 0.22 -0.22 -0.18 -0.13 15 1 0.00 0.00 -0.24 -0.05 -0.08 0.36 -0.12 -0.24 -0.20 4 5 6 A A A Frequencies -- 143.4439 149.0294 192.1149 Red. masses -- 24.5680 4.0514 1.7450 Frc consts -- 0.2978 0.0530 0.0379 IR Inten -- 4.2975 0.0563 0.2192 Atom AN X Y Z X Y Z X Y Z 1 28 0.09 0.00 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 17 -0.30 0.46 0.00 -0.01 0.00 -0.07 0.00 -0.01 -0.01 3 17 -0.30 -0.46 0.00 0.01 0.00 -0.07 0.00 0.01 0.01 4 15 0.17 -0.01 -0.02 0.00 -0.01 -0.10 0.02 0.01 0.04 5 1 0.22 -0.02 -0.03 0.01 -0.35 -0.31 0.17 0.19 0.13 6 1 0.15 -0.03 0.00 -0.06 0.26 -0.38 -0.02 -0.11 0.18 7 15 0.17 0.01 0.02 0.00 -0.01 -0.10 0.02 -0.01 -0.04 8 1 0.22 0.02 0.03 -0.01 -0.35 -0.31 0.17 -0.19 -0.13 9 1 0.15 0.03 0.00 0.06 0.26 -0.38 -0.02 0.11 -0.18 10 6 0.16 -0.02 0.04 -0.03 0.02 0.04 -0.05 -0.07 0.14 11 1 0.17 -0.01 0.09 0.01 0.02 0.11 0.04 -0.03 0.41 12 1 0.12 -0.08 0.04 -0.13 0.03 0.05 -0.26 -0.30 0.15 13 6 0.16 0.02 -0.04 0.03 0.02 0.04 -0.05 0.07 -0.14 14 1 0.12 0.08 -0.04 0.13 0.03 0.05 -0.26 0.30 -0.15 15 1 0.17 0.01 -0.09 -0.01 0.02 0.11 0.04 0.03 -0.41 7 8 9 A A A Frequencies -- 249.1389 290.4906 327.0415 Red. masses -- 10.0708 15.7021 9.6448 Frc consts -- 0.3683 0.7807 0.6078 IR Inten -- 21.4394 34.7615 12.5046 Atom AN X Y Z X Y Z X Y Z 1 28 0.16 0.00 0.00 0.00 -0.04 0.02 -0.06 0.00 0.00 2 17 0.14 0.16 -0.01 0.26 0.26 -0.01 0.13 0.13 0.00 3 17 0.14 -0.16 0.01 -0.26 0.26 -0.01 0.13 -0.13 0.00 4 15 -0.17 -0.15 0.02 0.21 -0.19 0.01 -0.10 0.30 -0.02 5 1 -0.19 -0.28 -0.05 0.23 -0.10 0.06 -0.14 0.46 0.08 6 1 -0.19 -0.03 -0.10 0.14 -0.26 0.08 -0.17 0.15 0.14 7 15 -0.17 0.15 -0.02 -0.21 -0.19 0.01 -0.10 -0.30 0.02 8 1 -0.19 0.28 0.05 -0.23 -0.10 0.06 -0.14 -0.46 -0.08 9 1 -0.19 0.03 0.10 -0.14 -0.26 0.08 -0.17 -0.15 -0.14 10 6 -0.26 0.01 0.00 -0.14 -0.11 -0.03 0.02 -0.01 0.00 11 1 -0.16 -0.08 0.07 -0.19 0.01 0.05 -0.12 0.11 -0.11 12 1 -0.35 -0.01 0.01 -0.18 -0.13 -0.03 0.14 0.02 -0.01 13 6 -0.26 -0.01 0.00 0.14 -0.11 -0.03 0.03 0.01 0.00 14 1 -0.35 0.01 -0.01 0.18 -0.13 -0.03 0.14 -0.02 0.01 15 1 -0.16 0.08 -0.07 0.19 0.01 0.05 -0.12 -0.11 0.11 10 11 12 A A A Frequencies -- 375.7142 408.5749 412.3104 Red. masses -- 3.8512 20.7427 3.4811 Frc consts -- 0.3203 2.0401 0.3487 IR Inten -- 14.3045 8.2100 0.0844 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.13 0.02 0.44 0.00 0.00 0.00 0.13 -0.03 2 17 -0.06 -0.06 0.00 -0.22 -0.16 0.01 -0.03 -0.03 0.01 3 17 0.06 -0.06 0.00 -0.22 0.16 -0.01 0.03 -0.03 0.01 4 15 0.10 0.01 -0.02 -0.12 0.20 -0.01 0.03 -0.13 0.04 5 1 0.13 0.26 0.13 -0.21 0.28 0.05 -0.03 -0.39 -0.13 6 1 -0.06 -0.21 0.23 -0.29 0.17 0.04 0.10 0.12 -0.23 7 15 -0.10 0.01 -0.02 -0.12 -0.20 0.01 -0.03 -0.13 0.04 8 1 -0.13 0.26 0.13 -0.21 -0.28 -0.05 0.03 -0.39 -0.13 9 1 0.06 -0.21 0.23 -0.28 -0.17 -0.04 -0.10 0.12 -0.23 10 6 -0.13 -0.14 -0.04 -0.07 -0.01 0.00 0.02 0.10 0.01 11 1 -0.06 -0.07 0.22 -0.15 0.06 -0.04 -0.13 0.15 -0.24 12 1 -0.35 -0.23 -0.02 -0.02 0.00 0.00 0.27 0.19 -0.01 13 6 0.13 -0.14 -0.04 -0.07 0.01 0.00 -0.02 0.10 0.01 14 1 0.35 -0.23 -0.02 -0.02 0.00 0.00 -0.27 0.19 -0.01 15 1 0.06 -0.07 0.22 -0.15 -0.06 0.05 0.13 0.15 -0.24 13 14 15 A A A Frequencies -- 481.9167 530.3698 635.1672 Red. masses -- 1.2838 1.8079 2.0805 Frc consts -- 0.1757 0.2996 0.4945 IR Inten -- 0.0000 5.1835 3.8064 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 0.01 0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 15 0.01 0.03 0.06 0.05 0.06 0.05 0.07 0.03 -0.04 5 1 -0.01 -0.41 -0.21 0.00 -0.39 -0.22 -0.19 0.13 0.07 6 1 -0.07 0.38 -0.31 -0.14 0.38 -0.29 0.25 -0.05 0.04 7 15 0.01 -0.03 -0.06 -0.05 0.06 0.05 -0.07 0.03 -0.04 8 1 -0.01 0.41 0.21 0.00 -0.39 -0.22 0.19 0.13 0.07 9 1 -0.07 -0.38 0.31 0.14 0.38 -0.29 -0.25 -0.05 0.04 10 6 0.00 -0.01 0.00 -0.01 -0.09 -0.03 0.12 -0.08 0.09 11 1 0.05 -0.01 0.12 -0.01 -0.08 -0.02 0.04 -0.22 -0.31 12 1 -0.13 -0.04 0.02 0.03 -0.15 -0.04 0.42 0.12 0.06 13 6 0.00 0.01 0.00 0.01 -0.09 -0.03 -0.12 -0.08 0.09 14 1 -0.13 0.04 -0.02 -0.04 -0.15 -0.04 -0.42 0.12 0.06 15 1 0.05 0.01 -0.12 0.01 -0.08 -0.02 -0.04 -0.22 -0.31 16 17 18 A A A Frequencies -- 652.7115 738.7429 772.6206 Red. masses -- 4.0765 1.0822 1.4166 Frc consts -- 1.0232 0.3480 0.4982 IR Inten -- 20.1130 0.8134 0.5460 Atom AN X Y Z X Y Z X Y Z 1 28 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.12 0.05 -0.03 0.01 0.00 0.01 -0.01 0.01 0.00 5 1 0.01 0.08 0.01 0.49 -0.03 -0.09 -0.50 -0.01 0.06 6 1 0.43 0.06 -0.05 -0.34 0.02 0.00 -0.08 -0.03 0.05 7 15 0.12 -0.05 0.03 0.01 0.00 -0.01 0.01 0.01 0.00 8 1 0.01 -0.08 -0.01 0.49 0.03 0.09 0.50 -0.01 0.06 9 1 0.43 -0.06 0.05 -0.34 -0.02 0.00 0.08 -0.03 0.05 10 6 -0.28 -0.01 -0.11 -0.04 0.00 0.03 -0.13 -0.02 0.00 11 1 -0.23 -0.12 -0.17 -0.17 0.02 -0.21 -0.35 0.14 -0.22 12 1 -0.27 0.11 -0.10 0.25 0.02 0.00 0.15 0.09 -0.02 13 6 -0.28 0.01 0.11 -0.04 0.00 -0.03 0.13 -0.02 0.00 14 1 -0.27 -0.11 0.10 0.25 -0.02 0.00 -0.15 0.09 -0.02 15 1 -0.23 0.12 0.17 -0.17 -0.02 0.21 0.35 0.14 -0.22 19 20 21 A A A Frequencies -- 822.9541 883.9407 926.3077 Red. masses -- 1.0770 1.2961 1.3057 Frc consts -- 0.4298 0.5967 0.6601 IR Inten -- 12.7503 102.7654 46.6303 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.00 0.00 0.01 -0.04 0.00 0.02 -0.04 0.01 0.00 5 1 -0.30 -0.03 0.04 0.24 -0.01 -0.03 0.44 0.01 -0.07 6 1 0.53 0.04 -0.06 0.59 0.06 -0.09 0.45 0.04 -0.05 7 15 0.00 0.00 0.01 -0.04 0.00 -0.02 0.04 0.01 0.00 8 1 0.30 -0.03 0.04 0.24 0.01 0.03 -0.44 0.01 -0.07 9 1 -0.53 0.04 -0.06 0.59 -0.06 0.09 -0.45 0.04 -0.05 10 6 0.01 0.01 -0.05 0.02 -0.08 0.02 -0.07 -0.06 0.01 11 1 0.07 0.07 0.17 -0.13 0.05 -0.10 -0.18 -0.02 -0.16 12 1 -0.06 -0.27 -0.06 0.18 -0.06 0.00 0.04 0.17 0.02 13 6 -0.01 0.01 -0.05 0.02 0.08 -0.02 0.07 -0.06 0.01 14 1 0.06 -0.27 -0.06 0.18 0.06 0.00 -0.04 0.17 0.02 15 1 -0.07 0.07 0.17 -0.13 -0.05 0.10 0.18 -0.02 -0.16 22 23 24 A A A Frequencies -- 993.0412 1002.8151 1083.5641 Red. masses -- 1.4782 1.7693 1.0365 Frc consts -- 0.8588 1.0483 0.7170 IR Inten -- 79.2357 16.7174 75.2474 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 -0.02 0.00 -0.01 0.02 0.00 0.01 0.00 -0.02 0.00 5 1 0.44 0.08 -0.04 -0.31 -0.12 0.00 0.02 0.42 0.26 6 1 0.15 0.02 -0.04 0.15 -0.01 0.02 -0.06 0.34 -0.36 7 15 -0.02 0.00 0.01 0.02 0.00 -0.01 0.00 -0.02 0.00 8 1 0.44 -0.08 0.04 -0.31 0.12 0.00 -0.02 0.42 0.26 9 1 0.15 -0.02 0.04 0.15 0.01 -0.02 0.06 0.34 -0.36 10 6 0.02 0.13 -0.04 -0.03 0.11 0.14 0.00 -0.01 0.00 11 1 0.05 0.27 0.26 -0.32 0.39 -0.04 -0.04 0.04 0.00 12 1 -0.31 0.12 0.00 0.19 0.18 0.12 0.01 -0.01 0.00 13 6 0.02 -0.13 0.04 -0.03 -0.11 -0.14 0.00 -0.01 0.00 14 1 -0.31 -0.12 0.00 0.19 -0.18 -0.12 -0.01 -0.01 0.00 15 1 0.05 -0.27 -0.26 -0.32 -0.39 0.04 0.04 0.04 0.00 25 26 27 A A A Frequencies -- 1092.0461 1129.9014 1180.2845 Red. masses -- 1.0566 1.0543 1.3829 Frc consts -- 0.7424 0.7930 1.1350 IR Inten -- 8.5080 8.2964 14.1726 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.00 -0.02 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 5 1 -0.03 0.41 0.26 -0.19 -0.01 0.04 0.07 -0.05 -0.05 6 1 -0.05 0.34 -0.37 0.07 0.04 -0.04 0.18 -0.01 0.02 7 15 0.00 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 8 1 -0.03 -0.41 -0.26 0.19 -0.01 0.04 0.07 0.05 0.05 9 1 -0.05 -0.34 0.37 -0.07 0.04 -0.04 0.18 0.01 -0.02 10 6 0.00 0.01 0.02 -0.02 0.00 -0.03 -0.03 0.10 0.07 11 1 0.01 -0.02 -0.02 0.20 -0.32 -0.08 0.37 -0.52 -0.09 12 1 0.06 0.02 0.01 -0.32 0.45 0.03 0.13 0.08 0.06 13 6 0.00 -0.01 -0.02 0.02 0.00 -0.03 -0.03 -0.10 -0.07 14 1 0.06 -0.02 -0.01 0.32 0.45 0.03 0.13 -0.08 -0.06 15 1 0.01 0.02 0.02 -0.20 -0.32 -0.08 0.37 0.52 0.09 28 29 30 A A A Frequencies -- 1289.0789 1317.0232 1488.3717 Red. masses -- 1.3879 1.1966 1.0742 Frc consts -- 1.3588 1.2229 1.4021 IR Inten -- 3.1211 0.0778 10.8809 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.05 -0.02 -0.01 0.05 0.02 0.00 -0.01 0.00 0.00 6 1 0.01 -0.01 0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.05 -0.02 -0.01 0.05 -0.02 0.00 0.01 0.00 0.00 9 1 -0.01 -0.01 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 10 6 0.11 -0.07 -0.02 0.03 -0.07 0.05 -0.03 -0.03 -0.03 11 1 -0.28 0.49 0.07 -0.04 -0.09 -0.12 0.14 0.08 0.47 12 1 -0.29 0.27 0.05 -0.31 0.59 0.13 0.39 0.31 -0.04 13 6 -0.11 -0.07 -0.02 0.03 0.07 -0.05 0.03 -0.03 -0.03 14 1 0.29 0.27 0.05 -0.31 -0.59 -0.13 -0.39 0.31 -0.04 15 1 0.28 0.49 0.07 -0.04 0.09 0.12 -0.14 0.08 0.47 31 32 33 A A A Frequencies -- 1499.0699 2491.1921 2493.1967 Red. masses -- 1.0960 1.0365 1.0371 Frc consts -- 1.4511 3.7899 3.7983 IR Inten -- 4.6751 88.9065 5.5187 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.02 5 1 0.00 -0.01 -0.01 0.10 -0.36 0.60 0.09 -0.36 0.59 6 1 -0.01 -0.01 0.01 -0.01 -0.06 -0.07 0.00 -0.04 -0.05 7 15 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.02 8 1 0.00 0.01 0.01 -0.09 -0.35 0.59 0.10 0.36 -0.60 9 1 -0.01 0.01 -0.01 0.01 -0.06 -0.07 -0.01 0.05 0.06 10 6 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.13 0.05 0.46 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.39 0.33 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.39 -0.33 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.13 -0.05 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 2527.9395 2529.2373 3066.7676 Red. masses -- 1.0402 1.0400 1.0644 Frc consts -- 3.9166 3.9199 5.8984 IR Inten -- 55.8348 0.0208 5.3021 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 5 1 0.01 -0.05 0.06 0.01 -0.04 0.05 0.00 0.00 0.00 6 1 0.03 0.51 0.48 0.03 0.52 0.48 0.00 0.00 0.00 7 15 0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 8 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 0.00 0.00 0.00 9 1 -0.03 0.51 0.48 0.03 -0.51 -0.48 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.04 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.17 0.12 12 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.06 0.05 -0.63 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.04 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.06 -0.05 0.63 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.17 -0.12 37 38 39 A A A Frequencies -- 3068.9973 3119.5939 3127.6786 Red. masses -- 1.0586 1.1018 1.1055 Frc consts -- 5.8744 6.3174 6.3715 IR Inten -- 7.6650 5.7290 3.6588 Atom AN X Y Z X Y Z X Y Z 1 28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 -0.02 -0.03 0.04 0.03 -0.04 -0.03 -0.03 0.05 11 1 0.32 0.24 -0.16 -0.48 -0.36 0.22 0.42 0.32 -0.19 12 1 0.05 -0.04 0.55 0.04 -0.02 0.29 -0.05 0.03 -0.42 13 6 0.03 -0.02 -0.03 0.04 -0.03 0.04 0.03 -0.03 0.05 14 1 -0.05 -0.04 0.55 0.04 0.02 -0.29 0.05 0.03 -0.42 15 1 -0.32 0.24 -0.16 -0.48 0.36 -0.22 -0.42 0.32 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 28 and mass 57.93535 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 15 and mass 30.97376 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 15 and mass 30.97376 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 221.88318 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1363.209962029.324103310.62948 X 1.00000 0.00000 0.00000 Y 0.00000 0.99999 0.00397 Z 0.00000 -0.00397 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06354 0.04268 0.02616 Rotational constants (GHZ): 1.32389 0.88933 0.54514 Zero-point vibrational energy 261719.9 (Joules/Mol) 62.55256 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.94 116.81 169.75 206.38 214.42 (Kelvin) 276.41 358.45 417.95 470.54 540.57 587.85 593.22 693.37 763.08 913.86 939.11 1062.88 1111.63 1184.05 1271.79 1332.75 1428.76 1442.83 1559.01 1571.21 1625.67 1698.16 1854.69 1894.90 2141.43 2156.82 3584.27 3587.15 3637.14 3639.00 4412.39 4415.60 4488.39 4500.03 Zero-point correction= 0.099684 (Hartree/Particle) Thermal correction to Energy= 0.110183 Thermal correction to Enthalpy= 0.111128 Thermal correction to Gibbs Free Energy= 0.062407 Sum of electronic and zero-point Energies= -3192.252583 Sum of electronic and thermal Energies= -3192.242084 Sum of electronic and thermal Enthalpies= -3192.241140 Sum of electronic and thermal Free Energies= -3192.289860 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 69.141 36.663 102.541 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.094 Rotational 0.889 2.981 30.594 Vibrational 67.364 30.702 29.853 Vibration 1 0.597 1.971 4.312 Vibration 2 0.600 1.962 3.862 Vibration 3 0.608 1.934 3.133 Vibration 4 0.616 1.910 2.757 Vibration 5 0.618 1.904 2.685 Vibration 6 0.634 1.851 2.207 Vibration 7 0.662 1.764 1.737 Vibration 8 0.686 1.691 1.471 Vibration 9 0.711 1.621 1.275 Vibration 10 0.747 1.522 1.056 Vibration 11 0.773 1.452 0.932 Vibration 12 0.776 1.444 0.918 Vibration 13 0.838 1.290 0.705 Vibration 14 0.885 1.183 0.586 Q Log10(Q) Ln(Q) Total Bot 0.197177D-28 -28.705144 -66.096036 Total V=0 0.140006D+18 17.146146 39.480460 Vib (Bot) 0.140106D-42 -42.853544 -98.673932 Vib (Bot) 1 0.319510D+01 0.504485 1.161620 Vib (Bot) 2 0.253613D+01 0.404172 0.930640 Vib (Bot) 3 0.173296D+01 0.238788 0.549830 Vib (Bot) 4 0.141620D+01 0.151123 0.347974 Vib (Bot) 5 0.136098D+01 0.133851 0.308203 Vib (Bot) 6 0.104097D+01 0.017438 0.040152 Vib (Bot) 7 0.783704D+00 -0.105848 -0.243723 Vib (Bot) 8 0.658135D+00 -0.181685 -0.418345 Vib (Bot) 9 0.572359D+00 -0.242332 -0.557989 Vib (Bot) 10 0.482669D+00 -0.316351 -0.728425 Vib (Bot) 11 0.433484D+00 -0.363027 -0.835901 Vib (Bot) 12 0.428357D+00 -0.368194 -0.847799 Vib (Bot) 13 0.346474D+00 -0.460330 -1.059948 Vib (Bot) 14 0.301439D+00 -0.520801 -1.199189 Vib (V=0) 0.994822D+03 2.997745 6.902564 Vib (V=0) 1 0.373399D+01 0.572173 1.317477 Vib (V=0) 2 0.308495D+01 0.489248 1.126535 Vib (V=0) 3 0.230365D+01 0.362416 0.834494 Vib (V=0) 4 0.200187D+01 0.301436 0.694081 Vib (V=0) 5 0.194992D+01 0.290016 0.667787 Vib (V=0) 6 0.165482D+01 0.218752 0.503694 Vib (V=0) 7 0.142962D+01 0.155220 0.357408 Vib (V=0) 8 0.132652D+01 0.122715 0.282562 Vib (V=0) 9 0.126000D+01 0.100369 0.231109 Vib (V=0) 10 0.119496D+01 0.077353 0.178112 Vib (V=0) 11 0.116175D+01 0.065111 0.149924 Vib (V=0) 12 0.115840D+01 0.063858 0.147039 Vib (V=0) 13 0.110831D+01 0.044662 0.102839 Vib (V=0) 14 0.108384D+01 0.034964 0.080507 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.129910D+09 8.113642 18.682351 Rotational 0.108333D+07 6.034759 13.895546 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000010544 0.000002727 -0.000000457 2 17 0.000001922 -0.000001943 -0.000004229 3 17 0.000002664 0.000000361 0.000002989 4 15 0.000002413 -0.000002313 0.000000555 5 1 -0.000000414 -0.000000294 -0.000000398 6 1 0.000002325 -0.000000234 -0.000001459 7 15 0.000001465 0.000001018 -0.000000173 8 1 -0.000001874 -0.000000861 0.000001153 9 1 0.000003319 0.000001444 0.000002813 10 6 -0.000001444 0.000005310 -0.000003677 11 1 0.000001580 0.000000871 0.000000884 12 1 -0.000000665 0.000000146 0.000000289 13 6 -0.000000961 -0.000005081 0.000003327 14 1 -0.000000883 -0.000000100 -0.000000369 15 1 0.000001095 -0.000001050 -0.000001248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010544 RMS 0.000002585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00112 0.00187 0.00252 0.00611 0.00772 Eigenvalues --- 0.01410 0.01613 0.01971 0.02294 0.03047 Eigenvalues --- 0.03152 0.03333 0.03374 0.04795 0.04989 Eigenvalues --- 0.05563 0.05700 0.06215 0.06518 0.09490 Eigenvalues --- 0.10026 0.10632 0.11291 0.14021 0.15120 Eigenvalues --- 0.15844 0.22809 0.23680 0.32671 0.35551 Eigenvalues --- 0.44651 0.46738 0.48944 0.50554 0.54938 Eigenvalues --- 0.66929 0.76365 0.79826 0.87791 Angle between quadratic step and forces= 77.98 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000008 -0.000137 -0.000004 0.000039 -0.000004 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.95773 -0.00001 0.00000 -0.00004 -0.00005 0.95768 Y1 -0.00007 0.00000 0.00000 0.00009 0.00008 0.00001 Z1 -0.00006 0.00000 0.00000 0.00001 -0.00016 -0.00022 X2 3.64607 0.00000 0.00000 -0.00014 -0.00018 3.64589 Y2 -3.15494 0.00000 0.00000 -0.00004 -0.00007 -3.15501 Z2 -0.14330 0.00000 0.00000 -0.00054 -0.00081 -0.14412 X3 3.64571 0.00000 0.00000 0.00013 0.00015 3.64586 Y3 3.15517 0.00000 0.00000 -0.00006 -0.00009 3.15507 Z3 0.14353 0.00000 0.00000 0.00005 -0.00023 0.14330 X4 -1.92286 0.00000 0.00000 0.00007 0.00004 -1.92282 Y4 -2.80537 0.00000 0.00000 0.00001 0.00002 -2.80535 Z4 0.01791 0.00000 0.00000 0.00035 0.00029 0.01820 X5 -2.28452 0.00000 0.00000 0.00020 0.00007 -2.28445 Y5 -4.18885 0.00000 0.00000 -0.00046 -0.00045 -4.18930 Z5 -2.23156 0.00000 0.00000 0.00063 0.00058 -2.23099 X6 -1.82790 0.00000 0.00000 0.00017 0.00019 -1.82771 Y6 -4.75587 0.00000 0.00000 0.00038 0.00039 -4.75548 Z6 1.81931 0.00000 0.00000 0.00074 0.00068 1.81998 X7 -1.92283 0.00000 0.00000 -0.00005 -0.00004 -1.92287 Y7 2.80529 0.00000 0.00000 0.00003 0.00004 2.80533 Z7 -0.01832 0.00000 0.00000 0.00015 0.00008 -0.01824 X8 -2.28389 0.00000 0.00000 -0.00041 -0.00030 -2.28419 Y8 4.18959 0.00000 0.00000 -0.00032 -0.00031 4.18927 Z8 2.23073 0.00000 0.00000 0.00032 0.00027 2.23100 X9 -1.82816 0.00000 0.00000 0.00016 0.00012 -1.82804 Y9 4.75511 0.00000 0.00000 0.00033 0.00034 4.75546 Z9 -1.82046 0.00000 0.00000 0.00049 0.00042 -1.82003 X10 -5.08320 0.00000 0.00000 0.00007 0.00004 -5.08316 Y10 1.32595 0.00001 0.00000 -0.00004 -0.00001 1.32594 Z10 -0.59761 0.00000 0.00000 -0.00028 -0.00022 -0.59783 X11 -6.63479 0.00000 0.00000 -0.00003 -0.00002 -6.63481 Y11 2.49494 0.00000 0.00000 -0.00001 0.00003 2.49497 Z11 0.11280 0.00000 0.00000 -0.00054 -0.00042 0.11237 X12 -5.30051 0.00000 0.00000 0.00034 0.00024 -5.30027 Y12 1.18495 0.00000 0.00000 -0.00018 -0.00014 1.18481 Z12 -2.65363 0.00000 0.00000 -0.00030 -0.00023 -2.65386 X13 -5.08302 0.00000 0.00000 -0.00004 -0.00004 -5.08306 Y13 -1.32605 -0.00001 0.00000 0.00000 0.00004 -1.32601 Z13 0.59828 0.00000 0.00000 -0.00009 -0.00003 0.59825 X14 -5.29960 0.00000 0.00000 -0.00036 -0.00027 -5.29987 Y14 -1.18507 0.00000 0.00000 0.00015 0.00018 -1.18489 Z14 2.65437 0.00000 0.00000 -0.00013 -0.00007 2.65430 X15 -6.63485 0.00000 0.00000 0.00010 0.00006 -6.63478 Y15 -2.49504 0.00000 0.00000 -0.00008 -0.00003 -2.49507 Z15 -0.11160 0.00000 0.00000 -0.00026 -0.00014 -0.11174 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-3.373159D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RB3LYP|6-31G(d)|C2H8Cl2Ni1P2|MP321 4|13-May-2016|0||# freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 pop=(full,nbo)||cis sq 321 optom phpe||0,1|Ni,0.50681,-0 .000035,-0.000031|Cl,1.929418,-1.66952,-0.075833|Cl,1.929229,1.669642, 0.075952|P,-1.017534,-1.484539,0.009479|H,-1.208914,-2.216644,-1.18089 3|H,-0.967281,-2.516696,0.962735|P,-1.017516,1.484496,-0.009694|H,-1.2 08582,2.217034,1.180453|H,-0.967419,2.516298,-0.963344|C,-2.689916,0.7 01662,-0.316243|H,-3.51098,1.320265,0.059689|H,-2.804908,0.627051,-1.4 04239|C,-2.689817,-0.701715,0.316595|H,-2.804427,-0.627111,1.404632|H, -3.51101,-1.320316,-0.059057||Version=EM64W-G09RevD.01|State=1-A|HF=-3 192.3522671|RMSD=3.303e-010|RMSF=2.585e-006|ZeroPoint=0.0996838|Therma l=0.1101834|Dipole=-4.412277,-0.0000576,-0.0001033|DipoleDeriv=0.10703 86,-0.0000371,0.0000069,-0.0001176,0.4474935,0.0286466,0.0000349,0.042 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THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 5 minutes 44.0 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 16:01:09 2016.