Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7152. 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=\\icnas2.cc.ic.ac.uk\hc3014\Year 2\Comp Labs Synth\HC_NICL2DHPE_CIS_SQPL263 1GFA.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Ni 0.50683 0.00001 0.00001 Cl 1.92932 1.6696 0.0763 Cl 1.92928 -1.66962 -0.07633 P -1.01753 1.48455 -0.00995 H -0.96725 2.51612 -0.96385 P -1.01753 -1.48454 0.00999 H -0.96728 -2.51605 0.96395 C -2.68986 -0.70157 0.31661 H -3.51102 -1.32028 -0.05895 H -2.80462 -0.62659 1.4046 C -2.68985 0.70158 -0.31667 H -2.80454 0.6266 -1.40467 H -3.51102 1.32029 0.05884 H -1.20877 -2.21741 -1.17993 H -1.20883 2.21735 1.18 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 0.506834 0.000005 0.000009 2 17 0 1.929315 1.669601 0.076304 3 17 0 1.929283 -1.669622 -0.076328 4 15 0 -1.017532 1.484550 -0.009952 5 1 0 -0.967251 2.516116 -0.963848 6 15 0 -1.017529 -1.484542 0.009987 7 1 0 -0.967279 -2.516052 0.963945 8 6 0 -2.689863 -0.701574 0.316610 9 1 0 -3.511019 -1.320282 -0.058948 10 1 0 -2.804624 -0.626588 1.404604 11 6 0 -2.689846 0.701584 -0.316673 12 1 0 -2.804542 0.626598 -1.404673 13 1 0 -3.511023 1.320292 0.058838 14 1 0 -1.208770 -2.217410 -1.179927 15 1 0 -1.208829 2.217350 1.179997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ni 0.000000 2 Cl 2.194726 0.000000 3 Cl 2.194731 3.342709 0.000000 4 P 2.127831 2.953911 4.317051 0.000000 5 H 3.071280 3.191958 5.167011 1.405907 0.000000 6 P 2.127830 4.317048 2.953880 2.969159 4.117784 7 H 3.071274 5.166997 3.191972 4.117744 5.388794 8 C 3.288057 5.197790 4.735824 2.771727 3.867880 9 H 4.229631 6.209261 5.451534 3.753260 4.691220 10 H 3.651200 5.426513 5.068625 3.106698 4.343051 11 C 3.288049 4.735835 5.197763 1.871830 2.584317 12 H 3.651159 5.068585 5.426438 2.423785 2.672123 13 H 4.229633 5.451569 6.209250 2.499842 2.991096 14 H 3.041788 5.151170 3.371258 3.887148 4.744606 15 H 3.041791 3.371367 5.151180 1.410521 2.178002 6 7 8 9 10 6 P 0.000000 7 H 1.405907 0.000000 8 C 1.871833 2.584312 0.000000 9 H 2.499845 2.991118 1.094596 0.000000 10 H 2.423788 2.672095 1.096597 1.766972 0.000000 11 C 2.771732 3.867868 1.539448 2.197428 2.177156 12 H 3.106701 4.343056 2.177156 2.469904 3.076120 13 H 3.753264 4.691203 2.197429 2.643200 2.469904 14 H 1.410519 2.178002 2.594421 2.713261 3.428887 15 H 3.887097 4.744483 3.385117 4.398853 3.268791 11 12 13 14 15 11 C 0.000000 12 H 1.096596 0.000000 13 H 1.094596 1.766972 0.000000 14 H 3.385162 3.268850 4.398891 0.000000 15 H 2.594413 3.428894 2.713265 5.023578 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 -0.506834 -0.000005 0.000009 2 17 0 -1.929314 -1.669602 0.076304 3 17 0 -1.929284 1.669621 -0.076328 4 15 0 1.017533 -1.484550 -0.009952 5 1 0 0.967252 -2.516116 -0.963848 6 15 0 1.017528 1.484542 0.009987 7 1 0 0.967278 2.516052 0.963945 8 6 0 2.689863 0.701575 0.316610 9 1 0 3.511018 1.320284 -0.058948 10 1 0 2.804624 0.626589 1.404604 11 6 0 2.689846 -0.701583 -0.316673 12 1 0 2.804542 -0.626597 -1.404673 13 1 0 3.511024 -1.320290 0.058838 14 1 0 1.208769 2.217411 -1.179927 15 1 0 1.208830 -2.217349 1.179997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3238305 0.8893271 0.5451345 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 1022.3061918780 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) = -3192.35226713 A.U. after 17 cycles NFock= 17 Conv=0.32D-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 0.21613091D+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= 8.75D-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= 8.55D-08 5.96D-05. 15 vectors produced by pass 6 Test12= 1.19D-14 2.08D-09 XBig12= 9.87D-11 1.56D-06. 3 vectors produced by pass 7 Test12= 1.19D-14 2.08D-09 XBig12= 1.11D-13 4.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 286 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 -- -299.86216-101.46936-101.46936 -77.14786 -77.14786 Alpha occ. eigenvalues -- -35.81760 -31.25570 -31.25368 -31.22683 -10.25085 Alpha occ. eigenvalues -- -10.25064 -9.38682 -9.38682 -7.14737 -7.14736 Alpha occ. eigenvalues -- -7.14276 -7.14276 -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 -4.02186 -2.62692 -2.62423 Alpha occ. eigenvalues -- -2.57632 -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 -0.40392 -0.39661 -0.39143 Alpha occ. eigenvalues -- -0.35743 -0.32344 -0.31616 -0.30655 -0.28729 Alpha occ. eigenvalues -- -0.28668 -0.24668 -0.24368 -0.24126 -0.23905 Alpha occ. eigenvalues -- -0.23132 Alpha virt. eigenvalues -- -0.07225 -0.04672 -0.02356 0.03057 0.03073 Alpha virt. eigenvalues -- 0.04237 0.04481 0.05200 0.08028 0.10126 Alpha virt. eigenvalues -- 0.10508 0.11200 0.11407 0.13877 0.14164 Alpha virt. eigenvalues -- 0.18091 0.19247 0.21757 0.24810 0.25496 Alpha virt. eigenvalues -- 0.28670 0.29906 0.32295 0.34143 0.40765 Alpha virt. eigenvalues -- 0.43389 0.44452 0.44857 0.46830 0.50125 Alpha virt. eigenvalues -- 0.52304 0.52713 0.54887 0.55841 0.55878 Alpha virt. eigenvalues -- 0.57081 0.58502 0.60708 0.61494 0.65880 Alpha virt. eigenvalues -- 0.66888 0.67928 0.70886 0.71077 0.72728 Alpha virt. eigenvalues -- 0.73556 0.77851 0.77889 0.81747 0.83519 Alpha virt. eigenvalues -- 0.85835 0.86461 0.86597 0.90291 0.90488 Alpha virt. eigenvalues -- 0.91987 0.94024 0.94355 0.95640 0.96432 Alpha virt. eigenvalues -- 0.97152 0.99147 0.99753 1.00187 1.06499 Alpha virt. eigenvalues -- 1.09146 1.14163 1.14607 1.17786 1.22330 Alpha virt. eigenvalues -- 1.22693 1.32376 1.47963 1.52214 1.55627 Alpha virt. eigenvalues -- 1.85506 1.89693 1.89882 1.90161 1.95402 Alpha virt. eigenvalues -- 1.96922 2.10287 2.15469 2.17562 2.22351 Alpha virt. eigenvalues -- 2.23198 2.28818 2.34306 2.37353 2.37644 Alpha virt. eigenvalues -- 2.39109 2.39267 2.51999 2.55040 2.56515 Alpha virt. eigenvalues -- 3.44363 3.45492 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 -- -299.86216-101.46936-101.46936 -77.14786 -77.14786 1 1 Ni 1S 0.99631 0.00000 0.00000 0.00000 0.00000 2 2S -0.01178 -0.00002 -0.00001 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 -0.00019 -0.00009 0.00000 -0.00003 7 3PX -0.00001 -0.00001 0.00000 0.00000 0.00007 8 3PY 0.00000 0.00000 -0.00001 -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 -0.00010 -0.00005 0.00000 0.00007 12 4PY 0.00000 0.00004 -0.00009 -0.00014 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 14 5S 0.00059 -0.00019 -0.00009 -0.00002 -0.00152 15 5PX 0.00004 0.00018 0.00009 -0.00001 -0.00089 16 5PY 0.00000 -0.00012 0.00025 0.00089 -0.00001 17 5PZ 0.00000 0.00000 -0.00001 -0.00002 0.00000 18 6XX 0.00908 -0.00010 -0.00005 0.00000 -0.00003 19 6YY 0.00908 -0.00011 -0.00005 0.00000 -0.00003 20 6ZZ 0.00905 -0.00009 -0.00004 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 -0.00005 -0.00003 0.00000 -0.00007 27 7XY 0.00000 -0.00003 0.00007 -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 0.00002 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 0.00001 0.00000 0.00005 36 8F-3 0.00000 0.00001 -0.00002 0.00005 0.00000 37 2 Cl 1S 0.00000 0.32188 0.94255 0.00000 0.00000 38 2S 0.00000 0.00490 0.01434 -0.00001 0.00000 39 2PX 0.00000 0.00001 0.00003 0.00000 0.00001 40 2PY 0.00000 0.00001 0.00002 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00000 -0.00680 -0.01993 0.00002 0.00004 43 3PX 0.00001 0.00000 -0.00003 -0.00001 -0.00006 44 3PY 0.00000 -0.00002 -0.00002 0.00002 -0.00001 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00005 0.00056 0.00171 0.00010 -0.00005 47 4PX 0.00007 -0.00001 0.00003 -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 0.00244 0.00712 -0.00005 -0.00003 51 5YY 0.00001 0.00243 0.00712 -0.00003 -0.00001 52 5ZZ 0.00002 0.00245 0.00713 -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 0.94255 -0.32188 0.00000 0.00000 57 2S 0.00000 0.01435 -0.00490 0.00001 0.00000 58 2PX 0.00000 0.00002 -0.00001 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 -0.01993 0.00681 -0.00002 0.00004 62 3PX 0.00001 -0.00003 0.00002 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 0.00169 -0.00061 -0.00011 -0.00005 66 4PX 0.00007 0.00001 -0.00003 0.00014 0.00004 67 4PY -0.00012 -0.00002 0.00001 -0.00007 -0.00006 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 69 5XX 0.00001 0.00713 -0.00242 0.00005 -0.00003 70 5YY 0.00001 0.00712 -0.00244 0.00003 -0.00001 71 5ZZ 0.00002 0.00714 -0.00243 0.00002 -0.00001 72 5XY 0.00000 0.00001 -0.00001 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 0.71450 0.69425 76 2S -0.00002 0.00000 -0.00001 0.01013 0.00984 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 0.00002 0.00003 -0.01963 -0.01901 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 0.00005 0.00005 0.00412 0.00396 85 4PX -0.00010 0.00000 -0.00001 -0.00029 -0.00023 86 4PY 0.00019 0.00001 0.00000 0.00012 0.00029 87 4PZ 0.00001 0.00000 -0.00001 0.00008 -0.00005 88 5XX -0.00005 -0.00001 -0.00004 0.00667 0.00647 89 5YY -0.00005 -0.00001 -0.00002 0.00670 0.00646 90 5ZZ -0.00005 -0.00001 -0.00002 0.00670 0.00646 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 0.00000 0.00001 0.00000 0.00010 0.00010 95 2S -0.00010 -0.00005 0.00001 -0.00020 -0.00013 96 6 P 1S 0.00000 0.00000 0.00000 -0.69425 0.71450 97 2S 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0.02019 138 2PX 0.00001 0.00000 0.00000 0.00136 0.00000 139 2PY 0.00008 -0.00098 0.02019 0.00000 0.05062 140 2PZ 0.00001 -0.00021 0.00409 0.00000 0.01435 141 3S 0.00069 0.00008 0.00173 0.00000 0.02112 142 3PX -0.00005 0.00000 0.00000 0.00191 0.00000 143 3PY 0.00154 -0.00140 0.01843 0.00000 0.01998 144 3PZ 0.00007 -0.00035 0.00415 0.00000 0.00825 145 4XX 0.00000 0.00000 -0.00024 0.00000 -0.00056 146 4YY 0.00000 -0.00008 0.00176 0.00000 0.00018 147 4ZZ 0.00000 0.00000 -0.00018 0.00000 -0.00014 148 4XY 0.00000 0.00000 0.00000 0.00111 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 150 4YZ 0.00000 -0.00004 0.00078 0.00000 0.00138 151 12 H 1S 0.00000 0.00000 -0.00012 0.00000 -0.00013 152 2S -0.00010 0.00010 -0.00161 0.00000 -0.00127 153 13 H 1S 0.00000 0.00000 -0.00012 -0.00006 -0.00034 154 2S -0.00004 0.00011 -0.00187 -0.00116 -0.00434 155 14 H 1S -0.00435 0.00000 -0.00001 -0.00003 -0.00003 156 2S -0.03590 0.00003 -0.00076 -0.00108 -0.00127 157 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00003 0.00000 0.00003 0.00002 0.00006 121 122 123 124 125 121 2PZ 0.40524 122 3S 0.00000 0.38502 123 3PX 0.00000 0.00000 0.12748 124 3PY 0.00000 0.00000 0.00000 0.10680 125 3PZ 0.11666 0.00000 0.00000 0.00000 0.12090 126 4XX 0.00000 -0.00045 0.00000 0.00000 0.00000 127 4YY 0.00000 -0.00264 0.00000 0.00000 0.00000 128 4ZZ 0.00000 0.00034 0.00000 0.00000 0.00000 129 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 9 H 1S 0.01215 0.03326 0.03918 0.02077 0.00881 133 2S 0.00660 0.00428 0.03814 0.01540 0.00725 134 10 H 1S 0.09502 0.03703 0.00044 0.00060 0.06777 135 2S 0.05377 0.01035 0.00062 0.00058 0.05967 136 11 C 1S -0.00021 0.00008 0.00000 -0.00140 -0.00035 137 2S 0.00409 0.00173 0.00000 0.01843 0.00415 138 2PX 0.00000 0.00000 0.00191 0.00000 0.00000 139 2PY 0.01435 0.02112 0.00000 0.01998 0.00825 140 2PZ -0.00053 0.00581 0.00000 0.00887 -0.00408 141 3S 0.00581 -0.00486 0.00000 0.00834 0.00463 142 3PX 0.00000 0.00000 0.00259 0.00000 0.00000 143 3PY 0.00887 0.00834 0.00000 0.00535 0.00442 144 3PZ -0.00408 0.00463 0.00000 0.00442 -0.01008 145 4XX -0.00004 -0.00098 0.00000 -0.00113 -0.00006 146 4YY 0.00132 0.00287 0.00000 -0.00001 0.00105 147 4ZZ -0.00010 -0.00074 0.00000 0.00001 -0.00064 148 4XY 0.00000 0.00000 0.00083 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00010 0.00000 0.00000 150 4YZ 0.00001 0.00044 0.00000 0.00024 0.00016 151 12 H 1S -0.00036 -0.00243 0.00004 -0.00129 -0.00357 152 2S -0.00493 -0.00511 0.00008 -0.00161 -0.00906 153 13 H 1S 0.00000 -0.00159 -0.00060 -0.00346 0.00009 154 2S 0.00010 -0.00421 -0.00270 -0.00930 0.00033 155 14 H 1S -0.00003 -0.00081 -0.00110 -0.00149 -0.00036 156 2S -0.00161 -0.00326 -0.00547 -0.00907 0.00133 157 15 H 1S 0.00000 -0.00002 0.00004 -0.00009 -0.00002 158 2S 0.00000 -0.00131 0.00037 -0.00142 -0.00003 126 127 128 129 130 126 4XX 0.00112 127 4YY 0.00004 0.00102 128 4ZZ -0.00019 -0.00022 0.00183 129 4XY 0.00000 0.00000 0.00000 0.00120 130 4XZ 0.00000 0.00000 0.00000 0.00000 0.00029 131 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 9 H 1S 0.00175 0.00005 -0.00083 0.00290 0.00091 133 2S 0.00188 0.00035 -0.00174 0.00058 0.00016 134 10 H 1S -0.00088 -0.00103 0.00737 0.00000 0.00009 135 2S -0.00216 -0.00232 0.00577 0.00000 0.00002 136 11 C 1S 0.00000 -0.00008 0.00000 0.00000 0.00000 137 2S -0.00024 0.00176 -0.00018 0.00000 0.00000 138 2PX 0.00000 0.00000 0.00000 0.00111 0.00014 139 2PY -0.00056 0.00018 -0.00014 0.00000 0.00000 140 2PZ -0.00004 0.00132 -0.00010 0.00000 0.00000 141 3S -0.00098 0.00287 -0.00074 0.00000 0.00000 142 3PX 0.00000 0.00000 0.00000 0.00083 0.00010 143 3PY -0.00113 -0.00001 0.00001 0.00000 0.00000 144 3PZ -0.00006 0.00105 -0.00064 0.00000 0.00000 145 4XX 0.00001 0.00001 -0.00001 0.00000 0.00000 146 4YY 0.00001 0.00005 -0.00010 0.00000 0.00000 147 4ZZ -0.00001 -0.00010 0.00003 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 -0.00014 0.00001 149 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 150 4YZ -0.00002 -0.00005 0.00000 0.00000 0.00000 151 12 H 1S 0.00000 -0.00002 0.00007 0.00000 0.00000 152 2S -0.00012 -0.00039 0.00081 0.00001 0.00000 153 13 H 1S 0.00001 0.00005 0.00000 0.00004 0.00000 154 2S 0.00025 0.00022 -0.00021 0.00018 0.00000 155 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00018 0.00003 0.00016 0.00000 0.00004 157 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00000 -0.00001 0.00001 -0.00001 0.00000 131 132 133 134 135 131 4YZ 0.00054 132 9 H 1S 0.00068 0.20914 133 2S 0.00012 0.09545 0.11485 134 10 H 1S 0.00006 -0.00041 -0.00521 0.20934 135 2S 0.00000 -0.00578 -0.01394 0.09616 0.11899 136 11 C 1S -0.00004 0.00000 0.00011 0.00000 0.00010 137 2S 0.00078 -0.00012 -0.00187 -0.00012 -0.00161 138 2PX 0.00000 -0.00006 -0.00116 0.00000 0.00000 139 2PY 0.00138 -0.00034 -0.00434 -0.00013 -0.00127 140 2PZ 0.00001 0.00000 0.00010 -0.00036 -0.00493 141 3S 0.00044 -0.00159 -0.00421 -0.00243 -0.00511 142 3PX 0.00000 -0.00060 -0.00270 0.00004 0.00008 143 3PY 0.00024 -0.00346 -0.00930 -0.00129 -0.00161 144 3PZ 0.00016 0.00009 0.00033 -0.00357 -0.00906 145 4XX -0.00002 0.00001 0.00025 0.00000 -0.00012 146 4YY -0.00005 0.00005 0.00022 -0.00002 -0.00039 147 4ZZ 0.00000 0.00000 -0.00021 0.00007 0.00081 148 4XY 0.00000 0.00004 0.00018 0.00000 0.00001 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 -0.00002 0.00005 0.00014 151 12 H 1S 0.00005 -0.00001 -0.00089 0.00000 0.00035 152 2S 0.00014 -0.00078 -0.00389 0.00035 0.00349 153 13 H 1S 0.00000 0.00000 -0.00014 -0.00001 -0.00078 154 2S -0.00002 -0.00014 -0.00066 -0.00089 -0.00389 155 14 H 1S 0.00000 0.00000 -0.00032 0.00000 0.00008 156 2S 0.00002 -0.00042 -0.00184 0.00011 0.00137 157 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00005 158 2S 0.00000 0.00000 -0.00006 0.00003 0.00128 136 137 138 139 140 136 11 C 1S 2.05179 137 2S -0.01175 0.30026 138 2PX 0.00000 0.00000 0.39186 139 2PY 0.00000 0.00000 0.00000 0.37955 140 2PZ 0.00000 0.00000 0.00000 0.00000 0.40524 141 3S -0.03614 0.24703 0.00000 0.00000 0.00000 142 3PX 0.00000 0.00000 0.12307 0.00000 0.00000 143 3PY 0.00000 0.00000 0.00000 0.10672 0.00000 144 3PZ 0.00000 0.00000 0.00000 0.00000 0.11666 145 4XX -0.00137 -0.00160 0.00000 0.00000 0.00000 146 4YY -0.00128 -0.00300 0.00000 0.00000 0.00000 147 4ZZ -0.00146 0.00038 0.00000 0.00000 0.00000 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 12 H 1S -0.00171 0.02747 0.00099 0.00057 0.09502 152 2S -0.00067 0.01072 0.00071 0.00045 0.05377 153 13 H 1S -0.00176 0.02899 0.05399 0.03045 0.01215 154 2S -0.00084 0.01278 0.03179 0.01563 0.00660 155 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S 0.00000 0.00003 0.00002 0.00006 0.00000 157 15 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 158 2S 0.00003 -0.00076 -0.00108 -0.00127 -0.00161 141 142 143 144 145 141 3S 0.38502 142 3PX 0.00000 0.12748 143 3PY 0.00000 0.00000 0.10680 144 3PZ 0.00000 0.00000 0.00000 0.12090 145 4XX -0.00045 0.00000 0.00000 0.00000 0.00112 146 4YY -0.00264 0.00000 0.00000 0.00000 0.00004 147 4ZZ 0.00034 0.00000 0.00000 0.00000 -0.00019 148 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 149 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 12 H 1S 0.03703 0.00044 0.00060 0.06777 -0.00088 152 2S 0.01035 0.00062 0.00058 0.05967 -0.00216 153 13 H 1S 0.03326 0.03918 0.02077 0.00881 0.00175 154 2S 0.00428 0.03814 0.01540 0.00725 0.00188 155 14 H 1S -0.00002 0.00004 -0.00009 -0.00002 0.00000 156 2S -0.00131 0.00037 -0.00142 -0.00003 0.00000 157 15 H 1S -0.00081 -0.00110 -0.00149 -0.00036 0.00000 158 2S -0.00326 -0.00547 -0.00907 0.00133 -0.00018 146 147 148 149 150 146 4YY 0.00102 147 4ZZ -0.00022 0.00183 148 4XY 0.00000 0.00000 0.00120 149 4XZ 0.00000 0.00000 0.00000 0.00029 150 4YZ 0.00000 0.00000 0.00000 0.00000 0.00054 151 12 H 1S -0.00103 0.00737 0.00000 0.00009 0.00006 152 2S -0.00232 0.00577 0.00000 0.00002 0.00000 153 13 H 1S 0.00005 -0.00083 0.00290 0.00091 0.00068 154 2S 0.00035 -0.00174 0.00058 0.00016 0.00012 155 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 156 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 157 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2S 0.00003 0.00016 0.00000 0.00004 0.00002 151 152 153 154 155 151 12 H 1S 0.20934 152 2S 0.09616 0.11899 153 13 H 1S -0.00041 -0.00578 0.20914 154 2S -0.00521 -0.01394 0.09545 0.11485 155 14 H 1S 0.00000 0.00005 0.00000 0.00000 0.21641 156 2S 0.00003 0.00128 0.00000 -0.00006 0.13494 157 15 H 1S 0.00000 0.00008 0.00000 -0.00032 0.00000 158 2S 0.00011 0.00137 -0.00042 -0.00184 0.00000 156 157 158 156 2S 0.28020 157 15 H 1S 0.00000 0.21641 158 2S -0.00001 0.13494 0.28020 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 0.43596 11 4PX 0.32435 12 4PY 0.33823 13 4PZ 0.09254 14 5S 0.15280 15 5PX 0.00654 16 5PY -0.01246 17 5PZ 0.05024 18 6XX 0.84914 19 6YY 0.83266 20 6ZZ 0.78941 21 6XY 0.48674 22 6XZ 1.18391 23 6YZ 1.25774 24 7XX 0.44171 25 7YY 0.43914 26 7ZZ 0.45375 27 7XY 0.39393 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 1.17679 44 3PY 1.19162 45 3PZ 1.24432 46 4S 0.56089 47 4PX 0.57089 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 1.44874 62 3PX 1.17680 63 3PY 1.19161 64 3PZ 1.24433 65 4S 0.56089 66 4PX 0.57089 67 4PY 0.55956 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 0.81846 82 3PY 0.86298 83 3PZ 0.78847 84 4S 0.32079 85 4PX 0.20828 86 4PY 0.23819 87 4PZ 0.21807 88 5XX 0.01626 89 5YY 0.01605 90 5ZZ 0.01520 91 5XY 0.02475 92 5XZ 0.01410 93 5YZ 0.06009 94 5 H 1S 0.51120 95 2S 0.42631 96 6 P 1S 1.99856 97 2S 1.99010 98 2PX 1.98877 99 2PY 1.98930 100 2PZ 1.98900 101 3S 1.22063 102 3PX 0.81845 103 3PY 0.86298 104 3PZ 0.78848 105 4S 0.32079 106 4PX 0.20828 107 4PY 0.23820 108 4PZ 0.21807 109 5XX 0.01626 110 5YY 0.01605 111 5ZZ 0.01520 112 5XY 0.02475 113 5XZ 0.01410 114 5YZ 0.06010 115 7 H 1S 0.51120 116 2S 0.42631 117 8 C 1S 1.99205 118 2S 0.67422 119 2PX 0.68914 120 2PY 0.68172 121 2PZ 0.71924 122 3S 0.66819 123 3PX 0.35631 124 3PY 0.30098 125 3PZ 0.36436 126 4XX 0.00145 127 4YY -0.00224 128 4ZZ 0.00854 129 4XY 0.00920 130 4XZ 0.00235 131 4YZ 0.00469 132 9 H 1S 0.51966 133 2S 0.28185 134 10 H 1S 0.52020 135 2S 0.27927 136 11 C 1S 1.99205 137 2S 0.67422 138 2PX 0.68914 139 2PY 0.68172 140 2PZ 0.71924 141 3S 0.66819 142 3PX 0.35631 143 3PY 0.30098 144 3PZ 0.36436 145 4XX 0.00145 146 4YY -0.00224 147 4ZZ 0.00854 148 4XY 0.00920 149 4XZ 0.00235 150 4YZ 0.00469 151 12 H 1S 0.52020 152 2S 0.27927 153 13 H 1S 0.51966 154 2S 0.28185 155 14 H 1S 0.51150 156 2S 0.43589 157 15 H 1S 0.51150 158 2S 0.43590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ni 27.232929 0.189247 0.189241 0.104303 -0.003955 0.104306 2 Cl 0.189247 17.202400 -0.025041 0.010594 -0.007979 -0.001421 3 Cl 0.189241 -0.025041 17.202402 -0.001421 -0.000018 0.010597 4 P 0.104303 0.010594 -0.001421 14.033833 0.271213 -0.010349 5 H -0.003955 -0.007979 -0.000018 0.271213 0.744505 0.001017 6 P 0.104306 -0.001421 0.010597 -0.010349 0.001017 14.033830 7 H -0.003954 -0.000018 -0.007979 0.001017 -0.000005 0.271207 8 C -0.007608 0.000048 0.002009 -0.067809 0.002435 0.231247 9 H -0.001325 -0.000001 -0.000019 0.006082 -0.000042 -0.018950 10 H 0.003356 -0.000008 -0.000008 -0.003355 -0.000099 -0.035444 11 C -0.007607 0.002009 0.000048 0.231251 -0.022742 -0.067809 12 H 0.003356 -0.000008 -0.000008 -0.035445 -0.002422 -0.003355 13 H -0.001325 -0.000019 -0.000001 -0.018949 0.000284 0.006082 14 H 0.000228 -0.000026 -0.004628 0.001420 0.000028 0.255672 15 H 0.000229 -0.004627 -0.000026 0.255665 -0.044712 0.001419 7 8 9 10 11 12 1 Ni -0.003954 -0.007608 -0.001325 0.003356 -0.007607 0.003356 2 Cl -0.000018 0.000048 -0.000001 -0.000008 0.002009 -0.000008 3 Cl -0.007979 0.002009 -0.000019 -0.000008 0.000048 -0.000008 4 P 0.001017 -0.067809 0.006082 -0.003355 0.231251 -0.035445 5 H -0.000005 0.002435 -0.000042 -0.000099 -0.022742 -0.002422 6 P 0.271207 0.231247 -0.018950 -0.035444 -0.067809 -0.003355 7 H 0.744513 -0.022743 0.000284 -0.002422 0.002436 -0.000099 8 C -0.022743 5.343177 0.363683 0.371309 0.341112 -0.030711 9 H 0.000284 0.363683 0.514891 -0.025334 -0.028600 -0.005576 10 H -0.002422 0.371309 -0.025334 0.520643 -0.030712 0.004188 11 C 0.002436 0.341112 -0.028600 -0.030712 5.343171 0.371310 12 H -0.000099 -0.030711 -0.005576 0.004188 0.371310 0.520641 13 H -0.000042 -0.028600 -0.000936 -0.005576 0.363682 -0.025334 14 H -0.044713 -0.024954 -0.002585 0.001570 -0.002392 0.001362 15 H 0.000028 -0.002392 -0.000065 0.001362 -0.024954 0.001570 13 14 15 1 Ni -0.001325 0.000228 0.000229 2 Cl -0.000019 -0.000026 -0.004627 3 Cl -0.000001 -0.004628 -0.000026 4 P -0.018949 0.001420 0.255665 5 H 0.000284 0.000028 -0.044712 6 P 0.006082 0.255672 0.001419 7 H -0.000042 -0.044713 0.000028 8 C -0.028600 -0.024954 -0.002392 9 H -0.000936 -0.002585 -0.000065 10 H -0.005576 0.001570 0.001362 11 C 0.363682 -0.002392 -0.024954 12 H -0.025334 0.001362 0.001570 13 H 0.514892 -0.000065 -0.002585 14 H -0.000065 0.766493 -0.000013 15 H -0.002585 -0.000013 0.766502 Mulliken charges: 1 1 Ni 0.198578 2 Cl -0.365149 3 Cl -0.365147 4 P 0.221951 5 H 0.062491 6 P 0.221949 7 H 0.062489 8 C -0.470203 9 H 0.198491 10 H 0.200529 11 C -0.470202 12 H 0.200531 13 H 0.198491 14 H 0.052603 15 H 0.052598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ni 0.198578 2 Cl -0.365149 3 Cl -0.365147 4 P 0.337040 6 P 0.337041 8 C -0.071183 11 C -0.071179 APT charges: 1 1 Ni 0.165210 2 Cl -0.565210 3 Cl -0.565214 4 P 0.915512 5 H -0.144255 6 P 0.915520 7 H -0.144258 8 C -0.133527 9 H -0.002937 10 H 0.005079 11 C -0.133525 12 H 0.005081 13 H -0.002937 14 H -0.157268 15 H -0.157271 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Ni 0.165210 2 Cl -0.565210 3 Cl -0.565214 4 P 0.613986 6 P 0.613995 8 C -0.131386 11 C -0.131381 Electronic spatial extent (au): = 1966.7355 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.2149 Y= 0.0000 Z= 0.0000 Tot= 11.2149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.0913 YY= -80.6466 ZZ= -78.1644 XY= -0.0001 XZ= -0.0001 YZ= 0.8954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4572 YY= -0.0125 ZZ= 2.4697 XY= -0.0001 XZ= -0.0001 YZ= 0.8954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 33.5185 YYY= -0.0005 ZZZ= 0.0002 XYY= 25.0566 XXY= 0.0002 XXZ= 0.0000 XZZ= 1.2409 YZZ= 0.0001 YYZ= 0.0001 XYZ= -0.5655 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1457.7005 YYYY= -1003.0751 ZZZZ= -142.3280 XXXY= -0.0008 XXXZ= -0.0006 YYYX= 0.0000 YYYZ= 4.1601 ZZZX= -0.0001 ZZZY= 1.6113 XXYY= -426.7948 XXZZ= -266.4126 YYZZ= -187.5807 XXYZ= -0.0143 YYXZ= -0.0003 ZZXY= 0.0002 N-N= 1.022306191878D+03 E-N=-9.643364949596D+03 KE= 3.184119459861D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -299.862161 378.721068 2 O -101.469358 136.906839 3 O -101.469357 136.906923 4 O -77.147865 106.043665 5 O -77.147862 106.044138 6 O -35.817604 71.164373 7 O -31.255704 70.030130 8 O -31.253677 70.030452 9 O -31.226832 70.051914 10 O -10.250849 15.882162 11 O -10.250644 15.886854 12 O -9.386822 21.545183 13 O -9.386818 21.545135 14 O -7.147366 20.539877 15 O -7.147357 20.541769 16 O -7.142763 20.550370 17 O -7.142756 20.551505 18 O -7.142368 20.547261 19 O -7.142360 20.549370 20 O -6.620968 15.675296 21 O -6.620965 15.676212 22 O -4.782931 14.700945 23 O -4.782927 14.700938 24 O -4.782524 14.706691 25 O -4.782518 14.707620 26 O -4.779747 14.703843 27 O -4.779743 14.705666 28 O -4.021864 15.298365 29 O -2.626923 13.435836 30 O -2.624232 13.429728 31 O -2.576322 13.426053 32 O -0.841608 1.387718 33 O -0.746683 2.987564 34 O -0.739663 2.487324 35 O -0.727969 2.288144 36 O -0.677754 1.784097 37 O -0.622219 1.523402 38 O -0.514136 0.971188 39 O -0.511280 1.119027 40 O -0.466720 1.126055 41 O -0.438890 1.165093 42 O -0.416754 1.592624 43 O -0.403921 1.832150 44 O -0.396609 1.334809 45 O -0.391430 1.669927 46 O -0.357434 3.211807 47 O -0.323436 5.641823 48 O -0.316160 2.883679 49 O -0.306545 2.625680 50 O -0.287291 4.217555 51 O -0.286680 5.209611 52 O -0.246679 5.561632 53 O -0.243679 6.800039 54 O -0.241256 2.679657 55 O -0.239048 5.266645 56 O -0.231324 5.486303 57 V -0.072249 6.269396 58 V -0.046718 1.763104 59 V -0.023557 1.437344 60 V 0.030570 1.779534 61 V 0.030730 1.092490 62 V 0.042372 1.672665 63 V 0.044812 1.239158 64 V 0.052000 1.032363 65 V 0.080282 1.283534 66 V 0.101255 1.306079 67 V 0.105077 1.265702 68 V 0.111999 0.925530 69 V 0.114071 0.877273 70 V 0.138774 1.178893 71 V 0.141638 1.112715 72 V 0.180913 1.329709 73 V 0.192465 1.217797 74 V 0.217573 2.041290 75 V 0.248095 1.841123 76 V 0.254965 2.112815 77 V 0.286697 1.677020 78 V 0.299057 1.916413 79 V 0.322945 2.145482 80 V 0.341432 2.111582 81 V 0.407653 2.406198 82 V 0.433894 2.412623 83 V 0.444522 2.094093 84 V 0.448574 2.044244 85 V 0.468304 2.352759 86 V 0.501254 2.794015 87 V 0.523036 2.093850 88 V 0.527133 2.336493 89 V 0.548872 2.392421 90 V 0.558410 2.641165 91 V 0.558782 2.617364 92 V 0.570813 2.288060 93 V 0.585023 2.034056 94 V 0.607081 2.746770 95 V 0.614939 2.672952 96 V 0.658802 1.840505 97 V 0.668882 1.974895 98 V 0.679275 2.246980 99 V 0.708862 2.332029 100 V 0.710775 2.413860 101 V 0.727285 2.472345 102 V 0.735563 2.071349 103 V 0.778511 2.375635 104 V 0.778892 2.352970 105 V 0.817469 2.946694 106 V 0.835193 2.483751 107 V 0.858349 2.529237 108 V 0.864611 2.624357 109 V 0.865972 2.324466 110 V 0.902906 2.711029 111 V 0.904884 2.712886 112 V 0.919866 2.685975 113 V 0.940238 2.657004 114 V 0.943555 2.627695 115 V 0.956399 2.807248 116 V 0.964316 2.686893 117 V 0.971519 3.013031 118 V 0.991470 2.455105 119 V 0.997532 2.648094 120 V 1.001866 2.611167 121 V 1.064989 2.897413 122 V 1.091461 2.949459 123 V 1.141632 2.849673 124 V 1.146070 2.829857 125 V 1.177857 3.179164 126 V 1.223302 3.427253 127 V 1.226929 4.658797 128 V 1.323763 3.791323 129 V 1.479626 2.687359 130 V 1.522140 2.805818 131 V 1.556274 2.833530 132 V 1.855058 3.966297 133 V 1.896934 8.098124 134 V 1.898823 8.445156 135 V 1.901607 7.956149 136 V 1.954019 3.822743 137 V 1.969218 4.277908 138 V 2.102869 4.417803 139 V 2.154695 7.950252 140 V 2.175621 4.824936 141 V 2.223510 3.928611 142 V 2.231981 7.282699 143 V 2.288180 3.730714 144 V 2.343060 3.611952 145 V 2.373533 3.676532 146 V 2.376442 3.711562 147 V 2.391088 3.710208 148 V 2.392674 3.689837 149 V 2.519993 4.397293 150 V 2.550396 4.377934 151 V 2.565145 4.336494 152 V 3.443630 10.659325 153 V 3.454916 10.660332 154 V 4.119816 10.304616 155 V 4.330294 11.086778 156 V 4.348531 14.826777 157 V 4.366835 14.054857 158 V 32.592117 71.499843 Total kinetic energy from orbitals= 3.184119459861D+03 Exact polarizability: 135.449 0.000 126.594 0.000 -0.348 79.448 Approx polarizability: 202.098 0.000 194.048 0.001 -1.358 129.776 ******************************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: Title Card Required 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 -266.75472 2 Ni 1 S Cor( 2S) 2.00000 -67.24884 3 Ni 1 S Cor( 3S) 1.99725 -5.59964 4 Ni 1 S Val( 4S) 0.49780 0.03948 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 -31.13815 9 Ni 1 px Cor( 3p) 1.99931 -2.73331 10 Ni 1 px Val( 4p) 0.28405 0.21288 11 Ni 1 px Ryd( 5p) 0.00376 0.34531 12 Ni 1 py Cor( 2p) 2.00000 -31.13617 13 Ni 1 py Cor( 3p) 1.99929 -2.72984 14 Ni 1 py Val( 4p) 0.27499 0.24301 15 Ni 1 py Ryd( 5p) 0.00164 0.33720 16 Ni 1 pz Cor( 2p) 2.00000 -31.10955 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) 0.92669 -0.19523 21 Ni 1 dxy Ryd( 4d) 0.00083 2.15406 22 Ni 1 dxz Val( 3d) 1.85002 -0.24479 23 Ni 1 dxz Ryd( 4d) 0.00005 1.88511 24 Ni 1 dyz Val( 3d) 1.93975 -0.25134 25 Ni 1 dyz Ryd( 4d) 0.00017 1.87890 26 Ni 1 dx2y2 Val( 3d) 1.93635 -0.28999 27 Ni 1 dx2y2 Ryd( 4d) 0.00043 1.87142 28 Ni 1 dz2 Val( 3d) 1.88795 -0.23434 29 Ni 1 dz2 Ryd( 4d) 0.00026 2.07283 30 Ni 1 f(0) Ryd( 4f) 0.00011 2.37869 31 Ni 1 f(C1) Ryd( 4f) 0.00009 2.42613 32 Ni 1 f(S1) Ryd( 4f) 0.00012 2.43156 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 2.44686 36 Ni 1 f(S3) Ryd( 4f) 0.00015 2.42853 37 Cl 2 S Cor( 1S) 2.00000 -100.14114 38 Cl 2 S Cor( 2S) 1.99979 -10.36139 39 Cl 2 S Val( 3S) 1.89739 -1.01016 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) 1.79591 -0.26135 44 Cl 2 px Ryd( 4p) 0.00039 0.63840 45 Cl 2 py Cor( 2p) 1.99991 -7.14085 46 Cl 2 py Val( 3p) 1.81160 -0.26318 47 Cl 2 py Ryd( 4p) 0.00055 0.61478 48 Cl 2 pz Cor( 2p) 1.99999 -7.13942 49 Cl 2 pz Val( 3p) 1.93557 -0.25919 50 Cl 2 pz Ryd( 4p) 0.00064 0.56414 51 Cl 2 dxy Ryd( 3d) 0.00263 1.03209 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 0.96829 55 Cl 2 dz2 Ryd( 3d) 0.00099 0.97447 56 Cl 3 S Cor( 1S) 2.00000 -100.14114 57 Cl 3 S Cor( 2S) 1.99979 -10.36140 58 Cl 3 S Val( 3S) 1.89739 -1.01016 59 Cl 3 S Ryd( 4S) 0.00193 0.81967 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) 1.79592 -0.26135 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) 1.81159 -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) 1.93557 -0.25919 69 Cl 3 pz Ryd( 4p) 0.00064 0.56414 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 0.94454 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 -76.23466 76 P 4 S Cor( 2S) 1.99761 -7.33519 77 P 4 S Val( 3S) 1.34506 -0.52743 78 P 4 S Ryd( 4S) 0.00389 0.64706 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) 0.95878 -0.16880 82 P 4 px Ryd( 4p) 0.00638 0.35882 83 P 4 py Cor( 2p) 1.99970 -4.77383 84 P 4 py Val( 3p) 1.10579 -0.16770 85 P 4 py Ryd( 4p) 0.01050 0.31804 86 P 4 pz Cor( 2p) 1.99983 -4.77542 87 P 4 pz Val( 3p) 1.01601 -0.15658 88 P 4 pz Ryd( 4p) 0.01715 0.32218 89 P 4 dxy Ryd( 3d) 0.00719 0.80824 90 P 4 dxz Ryd( 3d) 0.00418 0.71616 91 P 4 dyz Ryd( 3d) 0.01729 0.83305 92 P 4 dx2y2 Ryd( 3d) 0.01040 0.76330 93 P 4 dz2 Ryd( 3d) 0.00709 0.76922 94 H 5 S Val( 1S) 0.95442 -0.13592 95 H 5 S Ryd( 2S) 0.00305 0.77533 96 P 6 S Cor( 1S) 2.00000 -76.23466 97 P 6 S Cor( 2S) 1.99761 -7.33519 98 P 6 S Val( 3S) 1.34506 -0.52743 99 P 6 S Ryd( 4S) 0.00389 0.64706 100 P 6 S Ryd( 5S) 0.00001 3.37020 101 P 6 px Cor( 2p) 1.99964 -4.77351 102 P 6 px Val( 3p) 0.95877 -0.16880 103 P 6 px Ryd( 4p) 0.00638 0.35882 104 P 6 py Cor( 2p) 1.99970 -4.77383 105 P 6 py Val( 3p) 1.10580 -0.16770 106 P 6 py Ryd( 4p) 0.01050 0.31804 107 P 6 pz Cor( 2p) 1.99983 -4.77542 108 P 6 pz Val( 3p) 1.01602 -0.15658 109 P 6 pz Ryd( 4p) 0.01715 0.32218 110 P 6 dxy Ryd( 3d) 0.00719 0.80824 111 P 6 dxz Ryd( 3d) 0.00418 0.71615 112 P 6 dyz Ryd( 3d) 0.01729 0.83306 113 P 6 dx2y2 Ryd( 3d) 0.01040 0.76330 114 P 6 dz2 Ryd( 3d) 0.00709 0.76922 115 H 7 S Val( 1S) 0.95443 -0.13592 116 H 7 S Ryd( 2S) 0.00305 0.77533 117 C 8 S Cor( 1S) 1.99937 -10.12595 118 C 8 S Val( 2S) 1.13209 -0.36734 119 C 8 S Ryd( 3S) 0.00251 1.26888 120 C 8 S Ryd( 4S) 0.00003 4.13467 121 C 8 px Val( 2p) 1.24827 -0.19947 122 C 8 px Ryd( 3p) 0.00363 0.66595 123 C 8 py Val( 2p) 1.12868 -0.16714 124 C 8 py Ryd( 3p) 0.00237 0.62556 125 C 8 pz Val( 2p) 1.25129 -0.16042 126 C 8 pz Ryd( 3p) 0.00226 0.63072 127 C 8 dxy Ryd( 3d) 0.00089 2.02231 128 C 8 dxz Ryd( 3d) 0.00025 1.82404 129 C 8 dyz Ryd( 3d) 0.00040 1.95322 130 C 8 dx2y2 Ryd( 3d) 0.00050 2.01005 131 C 8 dz2 Ryd( 3d) 0.00117 2.12149 132 H 9 S Val( 1S) 0.72581 0.05503 133 H 9 S Ryd( 2S) 0.00148 0.59292 134 H 10 S Val( 1S) 0.73298 0.04180 135 H 10 S Ryd( 2S) 0.00168 0.61619 136 C 11 S Cor( 1S) 1.99937 -10.12595 137 C 11 S Val( 2S) 1.13209 -0.36734 138 C 11 S Ryd( 3S) 0.00251 1.26888 139 C 11 S Ryd( 4S) 0.00003 4.13467 140 C 11 px Val( 2p) 1.24827 -0.19947 141 C 11 px Ryd( 3p) 0.00363 0.66595 142 C 11 py Val( 2p) 1.12868 -0.16714 143 C 11 py Ryd( 3p) 0.00237 0.62556 144 C 11 pz Val( 2p) 1.25129 -0.16042 145 C 11 pz Ryd( 3p) 0.00226 0.63071 146 C 11 dxy Ryd( 3d) 0.00089 2.02231 147 C 11 dxz Ryd( 3d) 0.00025 1.82403 148 C 11 dyz Ryd( 3d) 0.00040 1.95321 149 C 11 dx2y2 Ryd( 3d) 0.00050 2.01005 150 C 11 dz2 Ryd( 3d) 0.00117 2.12151 151 H 12 S Val( 1S) 0.73298 0.04180 152 H 12 S Ryd( 2S) 0.00168 0.61619 153 H 13 S Val( 1S) 0.72581 0.05503 154 H 13 S Ryd( 2S) 0.00148 0.59292 155 H 14 S Val( 1S) 0.96732 -0.14490 156 H 14 S Ryd( 2S) 0.00397 0.77966 157 H 15 S Val( 1S) 0.96733 -0.14490 158 H 15 S Ryd( 2S) 0.00397 0.77966 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 6 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Ni 1 0.24152 17.99455 9.73023 0.03370 27.75848 Cl 2 -0.44985 9.99962 7.44047 0.00975 17.44985 Cl 3 -0.44985 9.99962 7.44047 0.00975 17.44985 P 4 0.49350 9.99678 4.42565 0.08407 14.50650 H 5 0.04253 0.00000 0.95442 0.00305 0.95747 P 6 0.49350 9.99678 4.42565 0.08407 14.50650 H 7 0.04252 0.00000 0.95443 0.00305 0.95748 C 8 -0.77370 1.99937 4.76034 0.01400 6.77370 H 9 0.27271 0.00000 0.72581 0.00148 0.72729 H 10 0.26534 0.00000 0.73298 0.00168 0.73466 C 11 -0.77370 1.99937 4.76034 0.01400 6.77370 H 12 0.26534 0.00000 0.73298 0.00168 0.73466 H 13 0.27271 0.00000 0.72581 0.00148 0.72729 H 14 0.02871 0.00000 0.96732 0.00397 0.97129 H 15 0.02871 0.00000 0.96733 0.00397 0.97129 ======================================================================= * Total * 0.00000 61.98608 49.74423 0.26969 112.00000 Natural Population -------------------------------------------------------- Core 61.98608 ( 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( 0.95) P 6 [core]3S( 1.35)3p( 3.08)3d( 0.05)4p( 0.03) H 7 1S( 0.95) C 8 [core]2S( 1.13)2p( 3.63)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.73) C 11 [core]2S( 1.13)2p( 3.63)3p( 0.01) H 12 1S( 0.73) H 13 1S( 0.73) H 14 1S( 0.97) H 15 1S( 0.97) 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) 1.90 110.65872 1.34128 31 16 0 9 2 2 0.09 2(2) 1.90 110.65872 1.34128 31 16 0 9 2 2 0.09 3(1) 1.80 110.95796 1.04204 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 6 -------------------------------------------------------- Core 61.98612 ( 99.978% of 62) Valence Lewis 48.97184 ( 97.944% of 50) ================== ============================ Total Lewis 110.95796 ( 99.070% of 112) ----------------------------------------------------- Valence non-Lewis 0.87739 ( 0.783% of 112) Rydberg non-Lewis 0.16465 ( 0.147% of 112) ================== ============================ Total non-Lewis 1.04204 ( 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 0.0110 -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 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 -0.0400 0.0007 0.0383 -0.0021 -0.0023 -0.0019 -0.0226 2. (1.94524) BD ( 1)Ni 1 -Cl 3 ( 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 -0.0110 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 -0.6283 0.0118 0.0000 0.0400 -0.0007 -0.0383 0.0021 -0.0023 -0.0019 -0.0226 3. (1.91530) 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 0.0024 -0.0007 -0.4978 -0.0096 0.0049 -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%) 0.8698* 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 0.0013 -0.0002 -0.0474 -0.0005 -0.0002 -0.0047 -0.0239 4. (1.91529) BD ( 1)Ni 1 - P 6 ( 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 -0.0049 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%) 0.8698* P 6 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 -0.0013 0.0002 0.0474 0.0005 -0.0002 -0.0047 -0.0239 5. (1.98471) BD ( 1) P 4 - H 5 ( 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 0.0207 -0.0002 -0.0003 0.0875 0.0138 0.0002 0.6147 0.0218 -0.0001 0.6141 0.0272 0.0009 -0.0002 -0.0837 0.0462 -0.0172 ( 46.69%) 0.6833* H 5 s(100.00%) -1.0000 -0.0088 6. (1.98068) BD ( 1) P 4 - C 11 ( 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 0.3872 0.0084 0.0000 -0.1417 -0.0129 0.0563 -0.0212 -0.0099 0.0570 -0.0450 ( 60.78%) 0.7796* C 11 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 -0.3975 -0.0057 0.1587 -0.0078 0.0101 -0.0044 -0.0019 0.0099 -0.0073 7. (1.98473) BD ( 1) P 4 - H 15 ( 52.88%) 0.7272* P 4 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 -0.0748 0.0082 0.0003 0.4220 0.0197 0.0001 -0.7660 -0.0396 0.0147 -0.0232 0.0735 0.0199 -0.0540 ( 47.12%) 0.6864* H 15 s(100.00%) -0.9999 -0.0113 8. (1.98471) BD ( 1) P 6 - H 7 ( 53.31%) 0.7302* P 6 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 -0.0875 -0.0138 0.0002 0.6147 0.0218 -0.0001 0.6141 0.0272 0.0009 -0.0002 0.0837 -0.0462 0.0172 ( 46.69%) 0.6833* H 7 s(100.00%) 1.0000 0.0088 9. (1.98068) BD ( 1) P 6 - C 8 ( 39.22%) 0.6262* P 6 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 -0.3872 -0.0084 0.0000 0.1417 0.0129 -0.0563 0.0212 -0.0099 0.0570 -0.0450 ( 60.78%) 0.7796* C 8 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 0.3975 0.0057 -0.1586 0.0078 -0.0101 0.0044 -0.0019 0.0099 -0.0073 10. (1.98473) BD ( 1) P 6 - H 14 ( 52.88%) 0.7272* P 6 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 0.0747 -0.0082 0.0003 0.4220 0.0198 0.0001 -0.7659 -0.0396 0.0147 -0.0232 -0.0735 -0.0199 0.0540 ( 47.12%) 0.6864* H 14 s(100.00%) 0.9999 0.0113 11. (1.98246) BD ( 1) C 8 - H 9 ( 63.83%) 0.7990* C 8 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 0.4871 -0.0009 -0.3131 0.0112 0.0176 -0.0105 -0.0087 0.0045 -0.0073 ( 36.17%) 0.6014* H 9 s(100.00%) 1.0000 0.0035 12. (1.98232) BD ( 1) C 8 - H 10 ( 63.36%) 0.7960* C 8 s( 23.70%)p 3.22( 76.23%)d 0.00( 0.07%) -0.0001 0.4869 -0.0029 -0.0005 0.0896 0.0188 -0.0697 0.0097 0.8654 0.0058 -0.0001 0.0013 -0.0032 0.0002 0.0253 ( 36.64%) 0.6053* H 10 s(100.00%) 1.0000 0.0024 13. (1.99039) BD ( 1) C 8 - C 11 ( 50.00%) 0.7071* C 8 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.04%) 0.0001 0.5225 -0.0202 0.0019 -0.0012 0.0223 -0.7736 -0.0177 -0.3562 -0.0114 0.0029 0.0017 0.0128 -0.0141 -0.0051 ( 50.00%) 0.7071* C 11 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.04%) 0.0001 0.5225 -0.0202 0.0019 -0.0012 0.0223 0.7736 0.0177 0.3562 0.0114 -0.0029 -0.0017 0.0128 -0.0141 -0.0051 14. (1.98232) BD ( 1) C 11 - H 12 ( 63.36%) 0.7960* C 11 s( 23.70%)p 3.22( 76.23%)d 0.00( 0.07%) 0.0001 -0.4869 0.0029 0.0005 -0.0896 -0.0188 -0.0697 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 15. (1.98246) BD ( 1) C 11 - H 13 ( 63.83%) 0.7990* C 11 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 -0.4871 0.0009 0.3130 -0.0112 -0.0176 0.0105 -0.0087 0.0045 -0.0073 ( 36.17%) 0.6014* H 13 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 6 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 6 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 6 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 6 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 6 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 8 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 11 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 0.2029 -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 0.1607 -0.0011 0.1972 -0.0024 -0.9407 0.0012 0.0000 -0.0017 0.0000 0.0000 0.0008 0.0035 0.0000 48. (1.93890) LP ( 2)Ni 1 s( 0.23%)p 0.03( 0.01%)d99.99( 99.77%) f 0.01( 0.00%) 0.0000 0.0000 -0.0001 0.0438 -0.0182 0.0005 0.0000 0.0000 0.0001 0.0064 -0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9861 0.0045 -0.0086 0.0000 -0.1588 -0.0004 0.0000 -0.0004 0.0000 0.0000 -0.0041 0.0006 0.0000 49. (1.93452) LP ( 3)Ni 1 s( 0.38%)p 0.23( 0.09%)d99.99( 99.53%) f 0.01( 0.00%) 0.0000 0.0000 0.0002 0.0549 -0.0288 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 0.0000 0.0000 0.0000 0.0000 0.0410 -0.0004 -0.9796 0.0061 -0.1841 -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 -0.0014 -0.0019 0.0000 -0.0019 0.0945 -0.0220 0.0116 0.0000 0.9952 -0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0000 0.0002 0.0033 0.0000 0.0000 0.0001 51. (0.11807) 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 0.0000 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( 75.43%)p 0.33( 24.56%)d 0.00( 0.01%) 0.0000 -0.0005 0.8685 0.0017 -0.0001 -0.0003 -0.1114 0.0025 -0.0003 -0.4801 0.0009 0.0000 -0.0521 -0.0004 -0.0069 -0.0006 -0.0003 0.0034 0.0027 53. (1.94952) LP ( 2)Cl 2 s( 6.11%)p15.37( 93.87%)d 0.00( 0.02%) 0.0000 -0.0003 0.2470 -0.0072 0.0007 -0.0001 -0.7457 -0.0029 -0.0003 0.6065 0.0005 0.0000 0.1214 0.0005 0.0061 0.0016 0.0008 -0.0139 0.0018 54. (1.93638) LP ( 3)Cl 2 s( 0.11%)p99.99( 99.87%)d 0.24( 0.03%) 0.0000 0.0000 0.0328 0.0008 -0.0001 0.0000 0.1117 0.0001 0.0000 -0.0742 0.0005 0.0000 0.9903 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( 24.56%)d 0.00( 0.01%) 0.0000 -0.0005 0.8685 0.0017 -0.0001 -0.0003 -0.1114 0.0025 0.0003 0.4800 -0.0009 0.0000 0.0521 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 0.2469 -0.0072 0.0007 -0.0001 -0.7457 -0.0029 0.0003 -0.6065 -0.0005 0.0000 -0.1213 -0.0005 -0.0061 -0.0016 0.0008 -0.0139 0.0018 57. (1.93638) LP ( 3)Cl 3 s( 0.11%)p99.99( 99.87%)d 0.24( 0.03%) 0.0000 0.0000 0.0328 0.0008 -0.0001 0.0000 0.1117 0.0001 0.0000 0.0741 -0.0005 0.0000 -0.9903 -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 0.0000 -0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0412 -0.9736 0.0000 0.0000 0.0031 0.0238 0.0067 -0.0823 -0.0017 0.0173 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0093 0.0000 -0.0855 -0.0069 0.0000 0.0001 0.1880 59. (0.00172) RY*( 2)Ni 1 s( 31.96%)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 0.5189 0.0023 0.0000 0.0000 0.0393 0.7734 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 -0.0367 0.0018 -0.2438 0.0007 -0.0569 0.0000 0.0674 0.0000 0.0000 0.0118 0.1097 -0.0001 60. (0.00124) RY*( 3)Ni 1 s( 90.14%)p 0.07( 6.15%)d 0.04( 3.41%) f 0.00( 0.31%) 0.0000 0.0000 0.0000 -0.0545 0.6059 0.7289 -0.0008 0.0000 0.0000 -0.0190 -0.2472 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0060 -0.0053 0.1721 -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( 13.65%)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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0029 -0.0515 -0.0119 -0.3327 -0.0957 0.0611 0.0000 0.0184 0.0000 0.0000 -0.0086 0.1308 0.0000 62. (0.00019) RY*( 5)Ni 1 s( 0.81%)p 5.48( 4.45%)d85.86( 69.71%) f30.83( 25.03%) 0.0000 0.0000 0.0000 0.0075 -0.0338 0.0826 -0.0099 0.0000 0.0000 0.0069 -0.2108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0052 0.6840 -0.0038 -0.4582 0.0135 -0.1383 0.0000 0.0263 0.0000 0.0000 -0.4600 0.1949 0.0000 63. (0.00016) RY*( 6)Ni 1 s( 2.47%)p 5.93( 14.67%)d26.24( 64.85%) f 7.28( 18.01%) 0.0000 0.0000 0.0000 0.0126 -0.0890 0.1283 -0.0135 0.0000 0.0000 0.0101 -0.3828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0031 -0.4343 -0.0050 -0.6690 0.0274 -0.1075 0.0000 -0.0758 0.0000 0.0000 0.3509 0.2263 -0.0001 64. (0.00013) RY*( 7)Ni 1 s( 0.00%)p 1.00( 3.43%)d17.03( 58.37%) f11.14( 38.20%) 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 0.0042 -0.1765 0.0000 0.0000 0.0056 -0.0556 -0.0212 0.7636 -0.0019 -0.0124 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0059 0.0000 -0.0920 0.0320 0.0000 0.0000 -0.6103 65. (0.00004) RY*( 8)Ni 1 s( 0.00%)p 1.00( 57.62%)d 0.23( 13.34%) f 0.50( 29.04%) 66. (0.00005) RY*( 9)Ni 1 s( 0.00%)p 1.00( 0.64%)d63.36( 40.43%) f92.33( 58.93%) 67. (0.00004) RY*(10)Ni 1 s( 0.84%)p 0.04( 0.04%)d80.78( 67.88%) f37.18( 31.24%) 68. (0.00002) RY*(11)Ni 1 s( 0.02%)p38.12( 0.77%)d34.74( 0.70%) f99.99( 98.51%) 69. (0.00001) RY*(12)Ni 1 s( 0.00%)p 1.00( 1.40%)d 0.10( 0.14%) f70.16( 98.46%) 70. (0.00002) RY*(13)Ni 1 s( 0.62%)p 0.27( 0.17%)d67.50( 42.10%) f91.56( 57.11%) 71. (0.00000) RY*(14)Ni 1 s( 0.00%)p 1.00( 33.25%)d 0.01( 0.30%) f 2.00( 66.45%) 72. (0.00001) RY*(15)Ni 1 s( 0.00%)p 1.00( 8.68%)d 9.98( 86.61%) f 0.54( 4.71%) 73. (0.00001) RY*(16)Ni 1 s( 0.09%)p 1.89( 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( 82.98%)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 -0.0275 0.2934 -0.0191 -0.0282 -0.1077 -0.2387 77. (0.00129) RY*( 2)Cl 2 s( 0.35%)p58.32( 20.59%)d99.99( 79.05%) 0.0000 0.0000 0.0007 0.0587 -0.0094 0.0000 0.0112 0.3718 0.0000 -0.0020 -0.2596 0.0000 0.0001 0.0141 -0.1879 0.0300 -0.0123 -0.8499 0.1786 78. (0.00112) RY*( 3)Cl 2 s( 0.01%)p99.99( 48.33%)d99.99( 51.65%) 0.0000 0.0000 -0.0005 0.0102 0.0047 0.0000 -0.0014 0.0162 0.0000 -0.0016 0.0278 0.0000 -0.0139 0.6943 0.0574 0.4515 0.5530 -0.0066 -0.0601 79. (0.00040) RY*( 4)Cl 2 s( 0.77%)p98.67( 76.21%)d29.80( 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 0.0320 0.2420 -0.0308 -0.0178 0.4114 0.0326 80. (0.00013) RY*( 5)Cl 2 s( 0.09%)p99.99( 46.41%)d99.99( 53.51%) 0.0000 0.0000 0.0011 0.0288 -0.0049 0.0000 0.0012 0.0146 0.0000 0.0034 -0.0564 0.0000 -0.0087 -0.6787 -0.0651 0.6483 0.3287 0.0408 -0.0290 81. (0.00012) RY*( 6)Cl 2 s( 4.06%)p17.40( 70.58%)d 6.25( 25.36%) 0.0000 0.0000 0.0076 0.1796 0.0908 0.0000 0.0122 0.5909 0.0000 0.0237 0.5966 0.0000 -0.0007 -0.0026 -0.3064 -0.0222 0.0402 0.2231 0.3284 82. (0.00009) RY*( 7)Cl 2 s( 8.58%)p 1.50( 12.85%)d 9.15( 78.56%) 83. (0.00003) RY*( 8)Cl 2 s( 0.07%)p66.39( 4.69%)d99.99( 95.24%) 84. (0.00001) RY*( 9)Cl 2 s( 17.35%)p 0.72( 12.58%)d 4.04( 70.07%) 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 0.0274 -0.2934 0.0191 -0.0282 -0.1077 -0.2387 87. (0.00129) RY*( 2)Cl 3 s( 0.35%)p58.32( 20.60%)d99.99( 79.05%) 0.0000 0.0000 0.0007 0.0587 -0.0094 0.0000 0.0112 0.3718 0.0000 0.0020 0.2596 0.0000 -0.0001 -0.0141 0.1879 -0.0300 -0.0123 -0.8499 0.1786 88. (0.00112) RY*( 3)Cl 3 s( 0.01%)p99.99( 48.33%)d99.99( 51.65%) 0.0000 0.0000 -0.0005 0.0102 0.0047 0.0000 -0.0014 0.0162 0.0000 0.0016 -0.0278 0.0000 0.0139 -0.6943 -0.0574 -0.4515 0.5530 -0.0066 -0.0602 89. (0.00040) RY*( 4)Cl 3 s( 0.77%)p98.67( 76.21%)d29.80( 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 -0.0320 -0.2420 0.0308 -0.0179 0.4114 0.0326 90. (0.00013) RY*( 5)Cl 3 s( 0.09%)p99.99( 46.41%)d99.99( 53.51%) 0.0000 0.0000 0.0011 0.0287 -0.0049 0.0000 0.0012 0.0146 0.0000 -0.0034 0.0563 0.0000 0.0087 0.6787 0.0650 -0.6483 0.3287 0.0408 -0.0290 91. (0.00012) RY*( 6)Cl 3 s( 4.06%)p17.41( 70.59%)d 6.25( 25.35%) 0.0000 0.0000 0.0076 0.1796 0.0908 0.0000 0.0122 0.5909 0.0000 -0.0237 -0.5967 0.0000 0.0007 0.0026 0.3063 0.0222 0.0402 0.2231 0.3284 92. (0.00009) RY*( 7)Cl 3 s( 8.59%)p 1.50( 12.85%)d 9.15( 78.57%) 93. (0.00003) RY*( 8)Cl 3 s( 0.07%)p66.46( 4.69%)d99.99( 95.24%) 94. (0.00001) RY*( 9)Cl 3 s( 17.35%)p 0.72( 12.58%)d 4.04( 70.07%) 95. (0.00000) RY*(10)Cl 3 s( 85.74%)p 0.08( 6.55%)d 0.09( 7.71%) 96. (0.02705) RY*( 1) P 4 s( 0.04%)p99.99( 62.51%)d99.99( 37.45%) 0.0000 0.0000 0.0019 0.0200 -0.0008 0.0000 0.0031 -0.0130 0.0000 0.0028 0.0312 0.0000 -0.1045 0.7829 -0.0527 0.3324 -0.5046 0.0032 0.0811 97. (0.01502) RY*( 2) P 4 s( 0.83%)p52.98( 44.04%)d66.33( 55.13%) 0.0000 0.0000 -0.0170 0.0895 0.0035 0.0000 0.0837 -0.5091 0.0000 0.0699 -0.4115 0.0000 -0.0045 -0.0036 -0.2562 0.0618 0.0864 -0.6518 0.2224 98. (0.00621) RY*( 3) P 4 s( 0.86%)p87.38( 74.86%)d28.34( 24.28%) 0.0000 0.0000 -0.0325 0.0837 -0.0225 0.0000 0.0034 0.4131 0.0000 -0.0048 -0.7600 0.0000 -0.0163 0.0108 0.2266 -0.0648 -0.0379 0.1994 0.3822 99. (0.00290) RY*( 4) P 4 s( 2.21%)p 7.40( 16.35%)d36.84( 81.44%) 0.0000 0.0000 -0.0014 0.1478 0.0161 0.0000 0.0215 -0.3429 0.0000 -0.0337 -0.1506 0.0000 -0.0367 -0.1425 -0.5944 -0.2332 -0.2913 0.5665 0.0298 100. (0.00232) RY*( 5) P 4 s( 0.37%)p35.00( 13.07%)d99.99( 86.56%) 0.0000 0.0000 -0.0112 0.0586 0.0132 0.0000 0.0321 0.0256 0.0000 -0.0123 -0.2324 0.0000 0.0536 0.2682 -0.2712 0.4315 0.6517 0.2533 -0.3421 101. (0.00114) RY*( 6) P 4 s( 18.62%)p 2.19( 40.72%)d 2.18( 40.66%) 0.0000 0.0000 -0.0074 0.4309 0.0202 0.0000 0.0554 0.6242 0.0000 -0.0227 0.0978 0.0000 -0.0106 -0.0652 -0.5131 -0.0651 -0.1012 -0.3410 -0.1124 102. (0.00077) RY*( 7) P 4 s( 71.61%)p 0.09( 6.38%)d 0.31( 22.01%) 0.0000 0.0000 0.0137 0.8461 0.0001 0.0000 0.0030 -0.2409 0.0000 -0.0334 0.0130 0.0000 0.0040 -0.0665 0.4121 0.1146 -0.0576 0.0771 -0.1671 103. (0.00052) RY*( 8) P 4 s( 4.44%)p 3.90( 17.29%)d17.64( 78.27%) 0.0000 0.0000 0.0196 0.2097 0.0021 0.0000 0.0183 0.0020 0.0000 0.0468 0.4031 0.0000 0.0004 0.0888 -0.1024 0.0715 0.3566 0.1421 0.7872 104. (0.00008) RY*( 9) P 4 s( 1.09%)p25.62( 27.91%)d65.20( 71.00%) 105. (0.00000) RY*(10) P 4 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 106. (0.00312) RY*( 1) H 5 s(100.00%) -0.0088 1.0000 107. (0.02705) RY*( 1) P 6 s( 0.04%)p99.99( 62.51%)d99.99( 37.45%) 0.0000 0.0000 0.0019 0.0200 -0.0008 0.0000 0.0031 -0.0130 0.0000 -0.0028 -0.0312 0.0000 0.1045 -0.7829 0.0527 -0.3324 -0.5046 0.0032 0.0811 108. (0.01502) RY*( 2) P 6 s( 0.83%)p52.98( 44.04%)d66.32( 55.13%) 0.0000 0.0000 -0.0170 0.0895 0.0035 0.0000 0.0837 -0.5091 0.0000 -0.0699 0.4115 0.0000 0.0045 0.0036 0.2562 -0.0618 0.0864 -0.6518 0.2225 109. (0.00621) RY*( 3) P 6 s( 0.86%)p87.37( 74.87%)d28.33( 24.28%) 0.0000 0.0000 -0.0325 0.0837 -0.0225 0.0000 0.0034 0.4131 0.0000 0.0048 0.7600 0.0000 0.0163 -0.0108 -0.2266 0.0647 -0.0379 0.1994 0.3821 110. (0.00290) RY*( 4) P 6 s( 2.21%)p 7.40( 16.35%)d36.85( 81.44%) 0.0000 0.0000 -0.0014 0.1478 0.0161 0.0000 0.0215 -0.3429 0.0000 0.0337 0.1506 0.0000 0.0367 0.1425 0.5944 0.2332 -0.2913 0.5665 0.0298 111. (0.00232) RY*( 5) P 6 s( 0.37%)p35.02( 13.06%)d99.99( 86.56%) 0.0000 0.0000 -0.0112 0.0586 0.0132 0.0000 0.0321 0.0255 0.0000 0.0123 0.2323 0.0000 -0.0536 -0.2683 0.2711 -0.4316 0.6517 0.2533 -0.3420 112. (0.00114) RY*( 6) P 6 s( 18.62%)p 2.19( 40.72%)d 2.18( 40.66%) 0.0000 0.0000 -0.0074 0.4309 0.0202 0.0000 0.0554 0.6242 0.0000 0.0227 -0.0978 0.0000 0.0106 0.0652 0.5131 0.0651 -0.1012 -0.3409 -0.1124 113. (0.00077) RY*( 7) P 6 s( 71.61%)p 0.09( 6.38%)d 0.31( 22.01%) 0.0000 0.0000 0.0137 0.8461 0.0001 0.0000 0.0030 -0.2409 0.0000 0.0334 -0.0131 0.0000 -0.0040 0.0665 -0.4121 -0.1146 -0.0575 0.0771 -0.1670 114. (0.00052) RY*( 8) P 6 s( 4.44%)p 3.90( 17.29%)d17.64( 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 -0.0888 0.1024 -0.0715 0.3565 0.1421 0.7873 115. (0.00008) RY*( 9) P 6 s( 1.09%)p25.62( 27.91%)d65.18( 71.00%) 116. (0.00000) RY*(10) P 6 s( 99.87%)p 0.00( 0.02%)d 0.00( 0.11%) 117. (0.00312) RY*( 1) H 7 s(100.00%) -0.0088 1.0000 118. (0.00262) RY*( 1) C 8 s( 1.92%)p47.32( 91.01%)d 3.68( 7.07%) 0.0000 0.0022 0.1384 -0.0086 -0.0061 -0.1857 -0.0068 -0.6755 0.0123 0.6474 0.1243 -0.0048 -0.1050 -0.0232 -0.2089 119. (0.00188) RY*( 2) C 8 s( 20.65%)p 3.45( 71.32%)d 0.39( 8.03%) 0.0000 -0.0295 0.4533 0.0123 0.0289 0.8249 -0.0095 -0.0019 -0.0043 0.1784 -0.2702 -0.0683 -0.0284 -0.0394 -0.0161 120. (0.00148) RY*( 3) C 8 s( 4.45%)p20.45( 90.99%)d 1.03( 4.56%) 0.0000 0.0022 0.2090 0.0282 0.0048 0.0356 0.0174 -0.6786 0.0071 -0.6692 -0.0173 0.0279 0.0729 0.1075 0.1663 121. (0.00091) RY*( 4) C 8 s( 66.92%)p 0.26( 17.57%)d 0.23( 15.52%) 0.0000 0.0154 0.8163 0.0515 0.0082 -0.3216 -0.0204 0.2676 -0.0081 -0.0063 0.3596 0.0669 0.0447 -0.0376 0.1339 122. (0.00022) RY*( 5) C 8 s( 0.83%)p11.87( 9.79%)d99.99( 89.38%) 0.0000 0.0137 0.0895 -0.0072 0.0057 -0.2922 0.0124 -0.0485 -0.0094 0.0998 -0.6322 -0.0507 0.2741 -0.5526 0.3331 123. (0.00017) RY*( 6) C 8 s( 0.52%)p 8.56( 4.47%)d99.99( 95.01%) 0.0000 -0.0028 -0.0378 0.0615 -0.0027 0.0962 0.0101 -0.0206 0.0061 -0.1868 0.1672 0.4177 -0.4758 -0.6877 -0.2197 124. (0.00008) RY*( 7) C 8 s( 2.57%)p 1.89( 4.87%)d35.96( 92.56%) 125. (0.00008) RY*( 8) C 8 s( 3.44%)p 2.69( 9.23%)d25.42( 87.33%) 126. (0.00001) RY*( 9) C 8 s( 0.01%)p50.98( 0.66%)d99.99( 99.33%) 127. (0.00002) RY*(10) C 8 s( 98.75%)p 0.00( 0.21%)d 0.01( 1.03%) 128. (0.00149) RY*( 1) H 9 s(100.00%) -0.0035 1.0000 129. (0.00168) RY*( 1) H 10 s(100.00%) -0.0024 1.0000 130. (0.00262) RY*( 1) C 11 s( 1.92%)p47.33( 91.01%)d 3.68( 7.07%) 0.0000 0.0022 0.1384 -0.0086 -0.0061 -0.1858 0.0068 0.6755 -0.0123 -0.6473 -0.1243 0.0047 -0.1050 -0.0232 -0.2089 131. (0.00188) RY*( 2) C 11 s( 20.65%)p 3.45( 71.32%)d 0.39( 8.03%) 0.0000 -0.0295 0.4533 0.0123 0.0289 0.8249 0.0095 0.0019 0.0043 -0.1785 0.2702 0.0683 -0.0284 -0.0394 -0.0162 132. (0.00148) RY*( 3) C 11 s( 4.45%)p20.45( 90.99%)d 1.03( 4.56%) 0.0000 0.0022 0.2090 0.0282 0.0048 0.0357 -0.0174 0.6785 -0.0071 0.6692 0.0174 -0.0278 0.0729 0.1075 0.1663 133. (0.00091) RY*( 4) C 11 s( 66.92%)p 0.26( 17.57%)d 0.23( 15.52%) 0.0000 0.0154 0.8163 0.0515 0.0082 -0.3216 0.0204 -0.2676 0.0081 0.0063 -0.3596 -0.0669 0.0447 -0.0376 0.1339 134. (0.00022) RY*( 5) C 11 s( 0.83%)p11.87( 9.79%)d99.99( 89.38%) 0.0000 0.0137 0.0895 -0.0072 0.0057 -0.2922 -0.0124 0.0485 0.0094 -0.0998 0.6323 0.0508 0.2741 -0.5526 0.3331 135. (0.00017) RY*( 6) C 11 s( 0.52%)p 8.56( 4.47%)d99.99( 95.01%) 0.0000 -0.0028 -0.0378 0.0615 -0.0027 0.0962 -0.0101 0.0206 -0.0061 0.1868 -0.1673 -0.4177 -0.4758 -0.6878 -0.2196 136. (0.00008) RY*( 7) C 11 s( 2.57%)p 1.89( 4.87%)d35.97( 92.56%) 137. (0.00008) RY*( 8) C 11 s( 3.43%)p 2.69( 9.23%)d25.42( 87.33%) 138. (0.00001) RY*( 9) C 11 s( 0.01%)p51.01( 0.66%)d99.99( 99.33%) 139. (0.00002) RY*(10) C 11 s( 98.75%)p 0.00( 0.21%)d 0.01( 1.03%) 140. (0.00168) RY*( 1) H 12 s(100.00%) -0.0024 1.0000 141. (0.00149) RY*( 1) H 13 s(100.00%) -0.0035 1.0000 142. (0.00409) RY*( 1) H 14 s(100.00%) -0.0113 0.9999 143. (0.00409) RY*( 1) H 15 s(100.00%) -0.0113 0.9999 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 0.0110 -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 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 -0.0400 0.0007 0.0383 -0.0021 -0.0023 -0.0019 -0.0226 145. (0.08341) BD*( 1)Ni 1 -Cl 3 ( 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 -0.0110 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 -0.6283 0.0118 0.0000 0.0400 -0.0007 -0.0383 0.0021 -0.0023 -0.0019 -0.0226 146. (0.07180) BD*( 1)Ni 1 - P 4 ( 75.65%) 0.8698*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 0.0049 -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 0.0013 -0.0002 -0.0474 -0.0005 -0.0002 -0.0047 -0.0239 147. (0.07180) BD*( 1)Ni 1 - P 6 ( 75.65%) 0.8698*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 -0.0049 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 6 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 -0.0013 0.0002 0.0474 0.0005 -0.0002 -0.0047 -0.0239 148. (0.05203) BD*( 1) P 4 - H 5 ( 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 -0.0207 0.0002 0.0003 -0.0875 -0.0138 -0.0002 -0.6147 -0.0218 0.0001 -0.6141 -0.0272 -0.0009 0.0002 0.0837 -0.0462 0.0172 ( 53.31%) -0.7302* H 5 s(100.00%) 1.0000 0.0088 149. (0.08256) BD*( 1) P 4 - C 11 ( 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 0.3872 0.0084 0.0000 -0.1417 -0.0129 0.0563 -0.0212 -0.0099 0.0570 -0.0450 ( 39.22%) -0.6262* C 11 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 -0.3975 -0.0057 0.1587 -0.0078 0.0101 -0.0044 -0.0019 0.0099 -0.0073 150. (0.06050) BD*( 1) P 4 - H 15 ( 47.12%) 0.6864* P 4 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 0.0748 -0.0082 -0.0003 -0.4220 -0.0197 -0.0001 0.7660 0.0396 -0.0147 0.0232 -0.0735 -0.0199 0.0540 ( 52.88%) -0.7272* H 15 s(100.00%) 0.9999 0.0113 151. (0.05203) BD*( 1) P 6 - H 7 ( 46.69%) 0.6833* P 6 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 0.0875 0.0138 -0.0002 -0.6147 -0.0218 0.0001 -0.6141 -0.0272 -0.0009 0.0002 -0.0837 0.0462 -0.0172 ( 53.31%) -0.7302* H 7 s(100.00%) -1.0000 -0.0088 152. (0.08256) BD*( 1) P 6 - C 8 ( 60.78%) 0.7796* P 6 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 -0.3872 -0.0084 0.0000 0.1417 0.0129 -0.0563 0.0212 -0.0099 0.0570 -0.0450 ( 39.22%) -0.6262* C 8 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 0.3975 0.0057 -0.1586 0.0078 -0.0101 0.0044 -0.0019 0.0099 -0.0073 153. (0.06050) BD*( 1) P 6 - H 14 ( 47.12%) 0.6864* P 6 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 -0.0747 0.0082 -0.0003 -0.4220 -0.0198 -0.0001 0.7659 0.0396 -0.0147 0.0232 0.0735 0.0199 -0.0540 ( 52.88%) -0.7272* H 14 s(100.00%) -0.9999 -0.0113 154. (0.01380) BD*( 1) C 8 - H 9 ( 36.17%) 0.6014* C 8 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 -0.4871 0.0009 0.3131 -0.0112 -0.0176 0.0105 0.0087 -0.0045 0.0073 ( 63.83%) -0.7990* H 9 s(100.00%) -1.0000 -0.0035 155. (0.01040) BD*( 1) C 8 - H 10 ( 36.64%) 0.6053* C 8 s( 23.70%)p 3.22( 76.23%)d 0.00( 0.07%) 0.0001 -0.4869 0.0029 0.0005 -0.0896 -0.0188 0.0697 -0.0097 -0.8654 -0.0058 0.0001 -0.0013 0.0032 -0.0002 -0.0253 ( 63.36%) -0.7960* H 10 s(100.00%) -1.0000 -0.0024 156. (0.01030) BD*( 1) C 8 - C 11 ( 50.00%) 0.7071* C 8 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.04%) 0.0001 0.5225 -0.0202 0.0019 -0.0012 0.0223 -0.7736 -0.0177 -0.3562 -0.0114 0.0029 0.0017 0.0128 -0.0141 -0.0051 ( 50.00%) -0.7071* C 11 s( 27.34%)p 2.66( 72.62%)d 0.00( 0.04%) 0.0001 0.5225 -0.0202 0.0019 -0.0012 0.0223 0.7736 0.0177 0.3562 0.0114 -0.0029 -0.0017 0.0128 -0.0141 -0.0051 157. (0.01040) BD*( 1) C 11 - H 12 ( 36.64%) 0.6053* C 11 s( 23.70%)p 3.22( 76.23%)d 0.00( 0.07%) -0.0001 0.4869 -0.0029 -0.0005 0.0896 0.0188 0.0697 -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 158. (0.01380) BD*( 1) C 11 - H 13 ( 36.17%) 0.6014* C 11 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 0.4871 -0.0009 -0.3130 0.0112 0.0176 -0.0105 0.0087 -0.0045 0.0073 ( 63.83%) -0.7990* H 13 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 6 89.7 44.2 89.9 224.1 179.6 90.1 219.2 5.0 5. BD ( 1) P 4 - H 5 132.7 267.2 134.8 261.0 5.0 -- -- -- 6. BD ( 1) P 4 - C 11 99.4 25.1 99.8 26.2 1.1 79.8 208.8 3.7 7. BD ( 1) P 4 - H 15 32.5 284.6 29.0 278.6 4.6 -- -- -- 8. BD ( 1) P 6 - H 7 47.3 92.8 45.2 99.0 5.0 -- -- -- 9. BD ( 1) P 6 - C 8 80.6 334.9 80.2 333.8 1.1 100.2 151.2 3.7 10. BD ( 1) P 6 - H 14 147.5 75.4 151.0 81.4 4.6 -- -- -- 12. BD ( 1) C 8 - H 10 7.2 326.8 8.1 331.1 1.1 -- -- -- 13. BD ( 1) C 8 - C 11 114.3 270.0 114.9 271.5 1.5 65.1 88.5 1.5 14. BD ( 1) C 11 - H 12 172.8 33.2 171.9 28.9 1.1 -- -- -- 51. LP*( 5)Ni 1 -- -- 1.0 90.0 -- -- -- -- 53. LP ( 2)Cl 2 -- -- 82.8 141.0 -- -- -- -- 54. LP ( 3)Cl 2 -- -- 7.7 326.6 -- -- -- -- 56. LP ( 2)Cl 3 -- -- 97.2 219.0 -- -- -- -- 57. LP ( 3)Cl 3 -- -- 172.3 33.4 -- -- -- -- 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 6 1.37 0.79 0.029 1. BD ( 1)Ni 1 -Cl 2 /149. BD*( 1) P 4 - C 11 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 /152. BD*( 1) P 6 - C 8 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 6 1.15 0.80 0.027 3. BD ( 1)Ni 1 - P 4 /148. BD*( 1) P 4 - H 5 1.45 0.74 0.029 3. BD ( 1)Ni 1 - P 4 /149. BD*( 1) P 4 - C 11 3.82 0.64 0.044 3. BD ( 1)Ni 1 - P 4 /150. BD*( 1) P 4 - H 15 1.43 0.72 0.029 3. BD ( 1)Ni 1 - P 4 /151. BD*( 1) P 6 - H 7 1.86 0.74 0.033 3. BD ( 1)Ni 1 - P 4 /152. BD*( 1) P 6 - C 8 1.43 0.64 0.027 3. BD ( 1)Ni 1 - P 4 /153. BD*( 1) P 6 - H 14 0.92 0.72 0.023 3. BD ( 1)Ni 1 - P 4 /158. BD*( 1) C 11 - H 13 1.63 0.93 0.035 4. BD ( 1)Ni 1 - P 6 / 87. RY*( 2)Cl 3 0.56 1.34 0.025 4. BD ( 1)Ni 1 - P 6 /144. BD*( 1)Ni 1 -Cl 2 5.88 0.71 0.058 4. BD ( 1)Ni 1 - P 6 /146. BD*( 1)Ni 1 - P 4 1.15 0.80 0.027 4. BD ( 1)Ni 1 - P 6 /147. BD*( 1)Ni 1 - P 6 1.70 0.80 0.033 4. BD ( 1)Ni 1 - P 6 /148. BD*( 1) P 4 - H 5 1.86 0.74 0.033 4. BD ( 1)Ni 1 - P 6 /149. BD*( 1) P 4 - C 11 1.43 0.64 0.027 4. BD ( 1)Ni 1 - P 6 /150. BD*( 1) P 4 - H 15 0.92 0.72 0.023 4. BD ( 1)Ni 1 - P 6 /151. BD*( 1) P 6 - H 7 1.45 0.74 0.029 4. BD ( 1)Ni 1 - P 6 /152. BD*( 1) P 6 - C 8 3.82 0.64 0.044 4. BD ( 1)Ni 1 - P 6 /153. BD*( 1) P 6 - H 14 1.43 0.72 0.029 4. BD ( 1)Ni 1 - P 6 /154. BD*( 1) C 8 - H 9 1.63 0.93 0.035 5. BD ( 1) P 4 - H 5 /144. BD*( 1)Ni 1 -Cl 2 0.52 0.75 0.018 5. BD ( 1) P 4 - H 5 /145. BD*( 1)Ni 1 -Cl 3 1.29 0.75 0.028 5. BD ( 1) P 4 - H 5 /149. BD*( 1) P 4 - C 11 2.30 0.68 0.036 5. BD ( 1) P 4 - H 5 /150. BD*( 1) P 4 - H 15 1.40 0.76 0.029 5. BD ( 1) P 4 - H 5 /156. BD*( 1) C 8 - C 11 1.31 0.86 0.030 6. BD ( 1) P 4 - C 11 /119. RY*( 2) C 8 0.55 1.55 0.026 6. BD ( 1) P 4 - C 11 /145. BD*( 1)Ni 1 -Cl 3 1.31 0.80 0.029 6. BD ( 1) P 4 - C 11 /148. BD*( 1) P 4 - H 5 1.13 0.82 0.027 6. BD ( 1) P 4 - C 11 /149. BD*( 1) P 4 - C 11 0.66 0.73 0.020 6. BD ( 1) P 4 - C 11 /150. BD*( 1) P 4 - H 15 0.98 0.81 0.025 6. BD ( 1) P 4 - C 11 /154. BD*( 1) C 8 - H 9 2.42 1.02 0.044 7. BD ( 1) P 4 - H 15 /145. BD*( 1)Ni 1 -Cl 3 1.36 0.75 0.029 7. BD ( 1) P 4 - H 15 /148. BD*( 1) P 4 - H 5 1.52 0.77 0.031 7. BD ( 1) P 4 - H 15 /149. BD*( 1) P 4 - C 11 2.36 0.68 0.036 7. BD ( 1) P 4 - H 15 /157. BD*( 1) C 11 - H 12 1.22 0.95 0.030 8. BD ( 1) P 6 - H 7 /144. BD*( 1)Ni 1 -Cl 2 1.29 0.75 0.028 8. BD ( 1) P 6 - H 7 /145. BD*( 1)Ni 1 -Cl 3 0.52 0.75 0.018 8. BD ( 1) P 6 - H 7 /152. BD*( 1) P 6 - C 8 2.30 0.68 0.036 8. BD ( 1) P 6 - H 7 /153. BD*( 1) P 6 - H 14 1.40 0.76 0.029 8. BD ( 1) P 6 - H 7 /156. BD*( 1) C 8 - C 11 1.31 0.86 0.030 9. BD ( 1) P 6 - C 8 /131. RY*( 2) C 11 0.55 1.55 0.026 9. BD ( 1) P 6 - C 8 /144. BD*( 1)Ni 1 -Cl 2 1.31 0.80 0.029 9. BD ( 1) P 6 - C 8 /151. BD*( 1) P 6 - H 7 1.13 0.82 0.027 9. BD ( 1) P 6 - C 8 /152. BD*( 1) P 6 - C 8 0.66 0.73 0.020 9. BD ( 1) P 6 - C 8 /153. BD*( 1) P 6 - H 14 0.98 0.81 0.025 9. BD ( 1) P 6 - C 8 /158. BD*( 1) C 11 - H 13 2.42 1.02 0.044 10. BD ( 1) P 6 - H 14 /144. BD*( 1)Ni 1 -Cl 2 1.36 0.75 0.029 10. BD ( 1) P 6 - H 14 /151. BD*( 1) P 6 - H 7 1.52 0.77 0.031 10. BD ( 1) P 6 - H 14 /152. BD*( 1) P 6 - C 8 2.36 0.68 0.036 10. BD ( 1) P 6 - H 14 /155. BD*( 1) C 8 - H 10 1.22 0.95 0.030 11. BD ( 1) C 8 - H 9 /147. BD*( 1)Ni 1 - P 6 0.62 0.84 0.021 11. BD ( 1) C 8 - H 9 /149. BD*( 1) P 4 - C 11 2.90 0.68 0.040 11. BD ( 1) C 8 - H 9 /156. BD*( 1) C 8 - C 11 0.54 0.86 0.019 12. BD ( 1) C 8 - H 10 /130. RY*( 1) C 11 0.78 1.40 0.030 12. BD ( 1) C 8 - H 10 /153. BD*( 1) P 6 - H 14 1.15 0.76 0.027 12. BD ( 1) C 8 - H 10 /157. BD*( 1) C 11 - H 12 2.37 0.95 0.043 13. BD ( 1) C 8 - C 11 /148. BD*( 1) P 4 - H 5 0.59 0.88 0.020 13. BD ( 1) C 8 - C 11 /151. BD*( 1) P 6 - H 7 0.59 0.88 0.020 13. BD ( 1) C 8 - C 11 /154. BD*( 1) C 8 - H 9 0.65 1.07 0.024 13. BD ( 1) C 8 - C 11 /155. BD*( 1) C 8 - H 10 0.52 1.06 0.021 13. BD ( 1) C 8 - C 11 /157. BD*( 1) C 11 - H 12 0.52 1.06 0.021 13. BD ( 1) C 8 - C 11 /158. BD*( 1) C 11 - H 13 0.65 1.07 0.024 14. BD ( 1) C 11 - H 12 /118. RY*( 1) C 8 0.78 1.40 0.030 14. BD ( 1) C 11 - H 12 /150. BD*( 1) P 4 - H 15 1.15 0.76 0.027 14. BD ( 1) C 11 - H 12 /155. BD*( 1) C 8 - H 10 2.37 0.95 0.043 15. BD ( 1) C 11 - H 13 /146. BD*( 1)Ni 1 - P 4 0.62 0.84 0.021 15. BD ( 1) C 11 - H 13 /152. BD*( 1) P 6 - C 8 2.90 0.68 0.040 15. BD ( 1) C 11 - H 13 /156. BD*( 1) C 8 - C 11 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 /109. RY*( 3) P 6 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 6 1.46 5.88 0.084 18. CR ( 3)Ni 1 /148. BD*( 1) P 4 - H 5 0.78 5.82 0.061 18. CR ( 3)Ni 1 /150. BD*( 1) P 4 - H 15 0.63 5.80 0.055 18. CR ( 3)Ni 1 /151. BD*( 1) P 6 - H 7 0.78 5.82 0.061 18. CR ( 3)Ni 1 /153. BD*( 1) P 6 - H 14 0.63 5.80 0.055 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 6 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 6 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 6 0.70 10.64 0.078 36. CR ( 2) P 4 /106. RY*( 1) H 5 0.81 8.11 0.072 36. CR ( 2) P 4 /143. RY*( 1) H 15 0.77 8.11 0.071 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 6 0.97 7.61 0.078 36. CR ( 2) P 4 /148. BD*( 1) P 4 - H 5 0.79 7.55 0.070 36. CR ( 2) P 4 /149. BD*( 1) P 4 - C 11 1.18 7.46 0.085 36. CR ( 2) P 4 /150. BD*( 1) P 4 - H 15 0.75 7.54 0.068 41. CR ( 2) P 6 /117. RY*( 1) H 7 0.81 8.11 0.072 41. CR ( 2) P 6 /142. RY*( 1) H 14 0.77 8.11 0.071 41. CR ( 2) P 6 /144. BD*( 1)Ni 1 -Cl 2 2.91 7.53 0.135 41. CR ( 2) P 6 /145. BD*( 1)Ni 1 -Cl 3 1.43 7.53 0.095 41. CR ( 2) P 6 /146. BD*( 1)Ni 1 - P 4 0.97 7.61 0.078 41. CR ( 2) P 6 /151. BD*( 1) P 6 - H 7 0.79 7.55 0.070 41. CR ( 2) P 6 /152. BD*( 1) P 6 - C 8 1.18 7.46 0.085 41. CR ( 2) P 6 /153. BD*( 1) P 6 - H 14 0.75 7.54 0.068 45. CR ( 1) C 8 /108. RY*( 2) P 6 0.54 10.69 0.068 45. CR ( 1) C 8 /128. RY*( 1) H 9 0.52 10.72 0.067 45. CR ( 1) C 8 /132. RY*( 3) C 11 0.85 10.81 0.085 46. CR ( 1) C 11 / 97. RY*( 2) P 4 0.54 10.69 0.068 46. CR ( 1) C 11 /120. RY*( 3) C 8 0.85 10.81 0.085 46. CR ( 1) C 11 /141. RY*( 1) H 13 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 /109. RY*( 3) P 6 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 /107. RY*( 1) P 6 1.70 0.67 0.030 48. LP ( 2)Ni 1 /148. BD*( 1) P 4 - H 5 0.70 0.47 0.016 48. LP ( 2)Ni 1 /150. BD*( 1) P 4 - H 15 1.36 0.46 0.022 48. LP ( 2)Ni 1 /151. BD*( 1) P 6 - H 7 0.70 0.47 0.016 48. LP ( 2)Ni 1 /153. BD*( 1) P 6 - H 14 1.36 0.46 0.022 49. LP ( 3)Ni 1 / 97. RY*( 2) P 4 1.41 0.85 0.031 49. LP ( 3)Ni 1 /108. RY*( 2) P 6 1.41 0.85 0.031 49. LP ( 3)Ni 1 /148. BD*( 1) P 4 - H 5 1.09 0.50 0.021 49. LP ( 3)Ni 1 /149. BD*( 1) P 4 - C 11 2.34 0.41 0.028 49. LP ( 3)Ni 1 /151. BD*( 1) P 6 - H 7 1.09 0.50 0.021 49. LP ( 3)Ni 1 /152. BD*( 1) P 6 - C 8 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 /107. RY*( 1) P 6 2.65 0.66 0.038 50. LP ( 4)Ni 1 /148. BD*( 1) P 4 - H 5 1.44 0.46 0.023 50. LP ( 4)Ni 1 /150. BD*( 1) P 4 - H 15 2.21 0.45 0.029 50. LP ( 4)Ni 1 /151. BD*( 1) P 6 - H 7 1.44 0.46 0.023 50. LP ( 4)Ni 1 /153. BD*( 1) P 6 - H 14 2.21 0.45 0.029 51. LP*( 5)Ni 1 / 96. RY*( 1) P 4 0.56 0.35 0.046 51. LP*( 5)Ni 1 /107. RY*( 1) P 6 0.56 0.35 0.046 51. LP*( 5)Ni 1 /148. BD*( 1) P 4 - H 5 1.20 0.14 0.040 51. LP*( 5)Ni 1 /150. BD*( 1) P 4 - H 15 1.79 0.13 0.046 51. LP*( 5)Ni 1 /151. BD*( 1) P 6 - H 7 1.20 0.14 0.040 51. LP*( 5)Ni 1 /153. BD*( 1) P 6 - H 14 1.79 0.13 0.046 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 6 8.75 1.12 0.089 52. LP ( 1)Cl 2 /149. BD*( 1) P 4 - C 11 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 4.76 0.49 0.044 53. LP ( 2)Cl 2 /147. BD*( 1)Ni 1 - P 6 1.35 0.58 0.025 53. LP ( 2)Cl 2 /149. BD*( 1) P 4 - C 11 2.10 0.42 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 6 1.97 1.12 0.042 55. LP ( 1)Cl 3 /152. BD*( 1) P 6 - C 8 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 /152. BD*( 1) P 6 - C 8 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 149(v),147(g) 2. BD ( 1)Ni 1 -Cl 3 1.94524 -0.50974 152(v),146(g) 3. BD ( 1)Ni 1 - P 4 1.91530 -0.52048 145(g),149(g),151(v),146(g) 158(v),148(g),150(g),152(v) 147(g),153(v),77(v) 4. BD ( 1)Ni 1 - P 6 1.91529 -0.52048 144(g),152(g),148(v),147(g) 154(v),151(g),153(g),149(v) 146(g),150(v),87(v) 5. BD ( 1) P 4 - H 5 1.98471 -0.55586 149(g),150(g),145(v),156(v) 144(v) 6. BD ( 1) P 4 - C 11 1.98068 -0.60336 154(v),145(v),148(g),150(g) 149(g),119(v) 7. BD ( 1) P 4 - H 15 1.98473 -0.55352 149(g),148(g),145(v),157(v) 8. BD ( 1) P 6 - H 7 1.98471 -0.55586 152(g),153(g),144(v),156(v) 145(v) 9. BD ( 1) P 6 - C 8 1.98068 -0.60336 158(v),144(v),151(g),153(g) 152(g),131(v) 10. BD ( 1) P 6 - H 14 1.98473 -0.55352 152(g),151(g),144(v),155(v) 11. BD ( 1) C 8 - H 9 1.98246 -0.56034 149(v),147(v),156(g) 12. BD ( 1) C 8 - H 10 1.98232 -0.55553 157(v),153(v),130(v) 13. BD ( 1) C 8 - C 11 1.99039 -0.66025 154(g),158(g),148(v),151(v) 155(g),157(g) 14. BD ( 1) C 11 - H 12 1.98232 -0.55553 155(v),150(v),118(v) 15. BD ( 1) C 11 - H 13 1.98246 -0.56034 152(v),146(v),156(g) 16. CR ( 1)Ni 1 2.00000 -266.75472 17. CR ( 2)Ni 1 2.00000 -67.24884 18. CR ( 3)Ni 1 1.99734 -5.60059 146(g),147(g),144(g),145(g) 148(v),151(v),150(v),153(v) 98(v),109(v) 19. CR ( 4)Ni 1 2.00000 -31.13815 20. CR ( 5)Ni 1 1.99929 -2.73330 146(g),147(g) 21. CR ( 6)Ni 1 2.00000 -31.13617 22. CR ( 7)Ni 1 1.99929 -2.72984 23. CR ( 8)Ni 1 2.00000 -31.10955 24. CR ( 9)Ni 1 1.99867 -2.69033 51(g) 25. CR ( 1)Cl 2 2.00000 -100.14115 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 -7.14085 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 -10.36290 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 -7.13942 35. CR ( 1) P 4 2.00000 -76.23470 36. CR ( 2) P 4 1.99761 -7.33675 145(v),144(v),149(g),147(v) 106(v),148(g),143(v),150(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 6 2.00000 -76.23470 41. CR ( 2) P 6 1.99761 -7.33675 144(v),145(v),152(g),146(v) 117(v),151(g),142(v),153(g) 42. CR ( 3) P 6 1.99964 -4.77342 43. CR ( 4) P 6 1.99970 -4.77380 44. CR ( 5) P 6 1.99983 -4.77547 45. CR ( 1) C 8 1.99937 -10.12597 132(v),108(v),128(v) 46. CR ( 1) C 11 1.99937 -10.12597 120(v),97(v),141(v) 47. LP ( 1)Ni 1 1.98221 -0.24635 98(v),109(v),76(v),86(v) 48. LP ( 2)Ni 1 1.93890 -0.25095 96(v),107(v),150(v),153(v) 151(v),148(v) 49. LP ( 3)Ni 1 1.93452 -0.28678 149(v),152(v),97(v),108(v) 148(v),151(v) 50. LP ( 4)Ni 1 1.86685 -0.24260 51(g),96(v),107(v),150(v) 153(v),151(v),148(v) 51. LP*( 5)Ni 1 0.11807 0.07155 150(v),153(v),151(v),148(v) 52. LP ( 1)Cl 2 1.96815 -0.84335 147(v),146(v),144(g),149(r) 53. LP ( 2)Cl 2 1.94952 -0.30137 145(v),144(g),149(r),147(v) 54. LP ( 3)Cl 2 1.93638 -0.26011 51(v) 55. LP ( 1)Cl 3 1.96815 -0.84338 146(v),147(v),145(g),152(r) 56. LP ( 2)Cl 3 1.94952 -0.30134 144(v),145(g),152(r),146(v) 57. LP ( 3)Cl 3 1.93638 -0.26011 51(v) 58. RY*( 1)Ni 1 0.00176 0.45376 59. RY*( 2)Ni 1 0.00172 0.69279 60. RY*( 3)Ni 1 0.00124 0.75183 61. RY*( 4)Ni 1 0.00072 0.59269 62. RY*( 5)Ni 1 0.00019 1.90946 63. RY*( 6)Ni 1 0.00016 1.68567 64. RY*( 7)Ni 1 0.00013 2.12538 65. RY*( 8)Ni 1 0.00004 1.05617 66. RY*( 9)Ni 1 0.00005 2.33011 67. RY*( 10)Ni 1 0.00004 2.12410 68. RY*( 11)Ni 1 0.00002 2.39864 69. RY*( 12)Ni 1 0.00001 2.41478 70. RY*( 13)Ni 1 0.00002 2.35742 71. RY*( 14)Ni 1 0.00000 1.67290 72. RY*( 15)Ni 1 0.00001 1.75773 73. RY*( 16)Ni 1 0.00001 2.21095 74. RY*( 17)Ni 1 0.00000 32.43857 75. RY*( 18)Ni 1 0.00000 2.33987 76. RY*( 1)Cl 2 0.00219 0.98653 77. RY*( 2)Cl 2 0.00129 0.81850 78. RY*( 3)Cl 2 0.00112 0.80394 79. RY*( 4)Cl 2 0.00040 0.76551 80. RY*( 5)Cl 2 0.00013 0.72676 81. RY*( 6)Cl 2 0.00012 0.62412 82. RY*( 7)Cl 2 0.00009 0.96013 83. RY*( 8)Cl 2 0.00003 0.92158 84. RY*( 9)Cl 2 0.00001 1.27005 85. RY*( 10)Cl 2 0.00000 3.94502 86. RY*( 1)Cl 3 0.00219 0.98653 87. RY*( 2)Cl 3 0.00129 0.81849 88. RY*( 3)Cl 3 0.00112 0.80393 89. RY*( 4)Cl 3 0.00040 0.76552 90. RY*( 5)Cl 3 0.00013 0.72675 91. RY*( 6)Cl 3 0.00012 0.62411 92. RY*( 7)Cl 3 0.00009 0.96013 93. RY*( 8)Cl 3 0.00003 0.92158 94. RY*( 9)Cl 3 0.00001 1.27003 95. RY*( 10)Cl 3 0.00000 3.94505 96. RY*( 1) P 4 0.02705 0.41991 97. RY*( 2) P 4 0.01502 0.56781 98. RY*( 3) P 4 0.00621 0.33470 99. RY*( 4) P 4 0.00290 0.68021 100. RY*( 5) P 4 0.00232 0.74499 101. RY*( 6) P 4 0.00114 0.69140 102. RY*( 7) P 4 0.00077 0.64870 103. RY*( 8) P 4 0.00052 0.71095 104. RY*( 9) P 4 0.00008 0.67327 105. RY*( 10) P 4 0.00000 3.36944 106. RY*( 1) H 5 0.00312 0.77144 107. RY*( 1) P 6 0.02705 0.41991 108. RY*( 2) P 6 0.01502 0.56781 109. RY*( 3) P 6 0.00621 0.33469 110. RY*( 4) P 6 0.00290 0.68021 111. RY*( 5) P 6 0.00232 0.74500 112. RY*( 6) P 6 0.00114 0.69141 113. RY*( 7) P 6 0.00077 0.64868 114. RY*( 8) P 6 0.00052 0.71096 115. RY*( 9) P 6 0.00008 0.67326 116. RY*( 10) P 6 0.00000 3.36944 117. RY*( 1) H 7 0.00312 0.77144 118. RY*( 1) C 8 0.00262 0.84844 119. RY*( 2) C 8 0.00188 0.94173 120. RY*( 3) C 8 0.00148 0.68489 121. RY*( 4) C 8 0.00091 1.27915 122. RY*( 5) C 8 0.00022 1.88959 123. RY*( 6) C 8 0.00017 1.72544 124. RY*( 7) C 8 0.00008 1.97813 125. RY*( 8) C 8 0.00008 1.89169 126. RY*( 9) C 8 0.00001 1.92697 127. RY*( 10) C 8 0.00002 4.07832 128. RY*( 1) H 9 0.00149 0.59082 129. RY*( 1) H 10 0.00168 0.61478 130. RY*( 1) C 11 0.00262 0.84843 131. RY*( 2) C 11 0.00188 0.94170 132. RY*( 3) C 11 0.00148 0.68490 133. RY*( 4) C 11 0.00091 1.27915 134. RY*( 5) C 11 0.00022 1.88959 135. RY*( 6) C 11 0.00017 1.72544 136. RY*( 7) C 11 0.00008 1.97815 137. RY*( 8) C 11 0.00008 1.89169 138. RY*( 9) C 11 0.00001 1.92697 139. RY*( 10) C 11 0.00002 4.07831 140. RY*( 1) H 12 0.00168 0.61478 141. RY*( 1) H 13 0.00149 0.59082 142. RY*( 1) H 14 0.00409 0.77476 143. RY*( 1) H 15 0.00409 0.77476 144. BD*( 1)Ni 1 -Cl 2 0.08341 0.19238 145. BD*( 1)Ni 1 -Cl 3 0.08341 0.19238 146. BD*( 1)Ni 1 - P 4 0.07180 0.27544 147. BD*( 1)Ni 1 - P 6 0.07180 0.27544 148. BD*( 1) P 4 - H 5 0.05203 0.21496 149. BD*( 1) P 4 - C 11 0.08256 0.12352 150. BD*( 1) P 4 - H 15 0.06050 0.20413 151. BD*( 1) P 6 - H 7 0.05203 0.21496 152. BD*( 1) P 6 - C 8 0.08256 0.12352 153. BD*( 1) P 6 - H 14 0.06050 0.20413 154. BD*( 1) C 8 - H 9 0.01380 0.41447 155. BD*( 1) C 8 - H 10 0.01040 0.39800 156. BD*( 1) C 8 - C 11 0.01030 0.30190 157. BD*( 1) C 11 - H 12 0.01040 0.39800 158. BD*( 1) C 11 - H 13 0.01380 0.41447 ------------------------------- Total Lewis 110.95796 ( 99.0696%) Valence non-Lewis 0.87739 ( 0.7834%) Rydberg non-Lewis 0.16465 ( 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 --- -5.6101 -0.0069 -0.0043 -0.0019 3.6500 3.9168 Low frequencies --- 64.6079 81.2377 117.9558 Diagonal vibrational polarizability: 27.8971052 20.7234766 7.0439316 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 -- 64.6077 81.2352 117.9547 Red. masses -- 6.6548 4.3119 8.9519 Frc consts -- 0.0164 0.0168 0.0734 IR Inten -- 0.0483 1.4131 1.3600 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 -0.04 0.15 -0.35 0.02 0.11 -0.23 -0.32 0.00 0.11 6 15 0.00 0.00 0.19 0.05 0.00 -0.11 0.15 0.02 0.07 7 1 -0.04 -0.15 0.35 -0.02 0.11 -0.23 0.32 0.00 0.11 8 6 -0.02 -0.05 0.12 -0.04 -0.05 0.20 0.10 -0.17 -0.11 9 1 0.00 0.00 0.24 0.05 -0.08 0.36 0.12 -0.24 -0.20 10 1 -0.04 -0.23 0.11 -0.26 -0.06 0.22 0.22 -0.18 -0.13 11 6 -0.02 0.05 -0.12 0.04 -0.05 0.20 -0.10 -0.17 -0.11 12 1 -0.04 0.23 -0.11 0.26 -0.06 0.22 -0.22 -0.18 -0.13 13 1 0.00 0.00 -0.24 -0.05 -0.08 0.36 -0.12 -0.24 -0.20 14 1 0.03 0.18 0.31 0.24 -0.13 -0.16 0.14 0.07 0.09 15 1 0.03 -0.18 -0.31 -0.24 -0.13 -0.16 -0.14 0.07 0.09 4 5 6 A A A Frequencies -- 143.4248 149.0270 192.1262 Red. masses -- 24.5735 4.0513 1.7450 Frc consts -- 0.2978 0.0530 0.0380 IR Inten -- 4.2979 0.0564 0.2185 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 0.15 -0.03 0.00 -0.06 0.26 -0.38 -0.02 -0.11 0.18 6 15 0.17 0.01 0.02 0.00 -0.01 -0.10 0.02 -0.01 -0.04 7 1 0.15 0.03 0.00 0.06 0.26 -0.38 -0.02 0.11 -0.18 8 6 0.16 -0.02 0.04 -0.03 0.02 0.04 -0.05 -0.07 0.14 9 1 0.17 -0.01 0.09 0.01 0.02 0.11 0.04 -0.03 0.41 10 1 0.12 -0.08 0.04 -0.13 0.03 0.05 -0.26 -0.30 0.15 11 6 0.16 0.02 -0.04 0.03 0.02 0.04 -0.05 0.07 -0.14 12 1 0.12 0.08 -0.04 0.13 0.03 0.05 -0.26 0.30 -0.15 13 1 0.17 0.01 -0.09 -0.01 0.02 0.11 0.04 0.03 -0.41 14 1 0.22 0.02 0.03 -0.01 -0.35 -0.31 0.17 -0.19 -0.13 15 1 0.22 -0.02 -0.03 0.01 -0.35 -0.31 0.17 0.19 0.13 7 8 9 A A A Frequencies -- 249.1352 290.4797 327.0333 Red. masses -- 10.0736 15.7008 9.6459 Frc consts -- 0.3684 0.7806 0.6078 IR Inten -- 21.4427 34.7578 12.4974 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 -0.03 -0.10 0.14 -0.26 0.08 -0.17 0.15 0.14 6 15 -0.17 0.15 -0.02 -0.21 -0.19 0.01 -0.10 -0.30 0.02 7 1 -0.19 0.03 0.10 -0.14 -0.26 0.08 -0.17 -0.15 -0.14 8 6 -0.26 0.01 0.00 -0.14 -0.11 -0.03 0.02 -0.01 0.00 9 1 -0.16 -0.08 0.07 -0.19 0.01 0.05 -0.12 0.11 -0.11 10 1 -0.35 -0.01 0.01 -0.18 -0.13 -0.03 0.14 0.02 -0.01 11 6 -0.26 -0.01 0.00 0.14 -0.11 -0.03 0.02 0.01 0.00 12 1 -0.35 0.01 -0.01 0.18 -0.13 -0.03 0.14 -0.02 0.01 13 1 -0.16 0.08 -0.07 0.19 0.01 0.05 -0.12 -0.11 0.11 14 1 -0.19 0.28 0.05 -0.23 -0.10 0.06 -0.14 -0.46 -0.08 15 1 -0.19 -0.28 -0.05 0.23 -0.10 0.06 -0.14 0.46 0.08 10 11 12 A A A Frequencies -- 375.7072 408.5475 412.3023 Red. masses -- 3.8546 20.7482 3.4782 Frc consts -- 0.3206 2.0404 0.3484 IR Inten -- 14.3143 8.2157 0.0834 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 -0.06 -0.21 0.23 -0.28 0.17 0.04 0.10 0.12 -0.23 6 15 -0.10 0.01 -0.02 -0.12 -0.20 0.01 -0.03 -0.13 0.04 7 1 0.06 -0.21 0.23 -0.28 -0.17 -0.04 -0.10 0.12 -0.23 8 6 -0.13 -0.14 -0.04 -0.07 -0.01 0.00 0.02 0.10 0.01 9 1 -0.06 -0.07 0.22 -0.15 0.06 -0.05 -0.13 0.15 -0.24 10 1 -0.35 -0.23 -0.02 -0.02 0.00 0.00 0.27 0.19 -0.01 11 6 0.13 -0.14 -0.04 -0.07 0.01 0.00 -0.02 0.10 0.01 12 1 0.35 -0.23 -0.02 -0.02 0.00 0.00 -0.27 0.19 -0.01 13 1 0.06 -0.07 0.22 -0.15 -0.06 0.05 0.13 0.15 -0.24 14 1 -0.13 0.26 0.13 -0.21 -0.28 -0.05 0.03 -0.39 -0.13 15 1 0.13 0.26 0.13 -0.21 0.28 0.05 -0.03 -0.39 -0.13 13 14 15 A A A Frequencies -- 481.8996 530.3474 635.1372 Red. masses -- 1.2838 1.8078 2.0809 Frc consts -- 0.1757 0.2996 0.4946 IR Inten -- 0.0000 5.1800 3.8085 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 -0.07 0.38 -0.31 -0.14 0.38 -0.29 0.25 -0.05 0.04 6 15 0.01 -0.03 -0.06 -0.05 0.06 0.05 -0.07 0.03 -0.04 7 1 -0.07 -0.38 0.31 0.14 0.38 -0.29 -0.25 -0.05 0.04 8 6 0.00 -0.01 0.00 -0.01 -0.09 -0.03 0.12 -0.08 0.09 9 1 0.05 -0.01 0.12 -0.01 -0.08 -0.02 0.04 -0.22 -0.31 10 1 -0.13 -0.04 0.02 0.03 -0.15 -0.04 0.42 0.12 0.06 11 6 0.00 0.01 0.00 0.01 -0.09 -0.03 -0.12 -0.08 0.09 12 1 -0.13 0.04 -0.02 -0.03 -0.15 -0.04 -0.42 0.12 0.06 13 1 0.05 0.01 -0.12 0.01 -0.08 -0.02 -0.04 -0.22 -0.31 14 1 -0.01 0.41 0.21 0.00 -0.39 -0.22 0.19 0.13 0.07 15 1 -0.01 -0.41 -0.21 0.00 -0.39 -0.22 -0.19 0.13 0.07 16 17 18 A A A Frequencies -- 652.6949 738.7317 772.6016 Red. masses -- 4.0775 1.0821 1.4165 Frc consts -- 1.0234 0.3479 0.4982 IR Inten -- 20.1181 0.8096 0.5461 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 0.43 0.06 -0.05 0.34 -0.02 0.00 0.08 0.03 -0.05 6 15 0.12 -0.05 0.03 -0.01 0.00 0.01 -0.01 -0.01 0.00 7 1 0.43 -0.06 0.05 0.34 0.02 0.00 -0.08 0.03 -0.05 8 6 -0.28 -0.01 -0.11 0.04 0.00 -0.03 0.13 0.02 0.00 9 1 -0.23 -0.12 -0.17 0.17 -0.02 0.21 0.35 -0.14 0.22 10 1 -0.27 0.11 -0.10 -0.25 -0.02 0.00 -0.15 -0.09 0.02 11 6 -0.28 0.01 0.11 0.04 0.00 0.03 -0.13 0.02 0.00 12 1 -0.27 -0.11 0.10 -0.25 0.02 0.00 0.15 -0.09 0.02 13 1 -0.23 0.12 0.17 0.17 0.02 -0.21 -0.35 -0.14 0.22 14 1 0.01 -0.08 -0.01 -0.49 -0.03 -0.09 -0.50 0.01 -0.06 15 1 0.01 0.08 0.01 -0.49 0.03 0.09 0.50 0.01 -0.06 19 20 21 A A A Frequencies -- 822.9643 883.9508 926.3035 Red. masses -- 1.0771 1.2960 1.3057 Frc consts -- 0.4298 0.5967 0.6601 IR Inten -- 12.7519 102.7758 46.6371 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 -0.53 -0.04 0.06 0.59 0.06 -0.09 0.45 0.04 -0.05 6 15 0.00 0.00 -0.01 -0.04 0.00 -0.02 0.04 0.01 0.00 7 1 0.53 -0.04 0.06 0.59 -0.06 0.09 -0.45 0.04 -0.05 8 6 -0.01 -0.01 0.05 0.02 -0.08 0.02 -0.07 -0.06 0.01 9 1 -0.07 -0.07 -0.17 -0.13 0.05 -0.10 -0.18 -0.02 -0.16 10 1 0.06 0.27 0.06 0.18 -0.06 0.00 0.04 0.17 0.02 11 6 0.01 -0.01 0.05 0.02 0.08 -0.02 0.07 -0.06 0.01 12 1 -0.06 0.27 0.06 0.18 0.06 0.00 -0.04 0.17 0.02 13 1 0.07 -0.07 -0.17 -0.13 -0.05 0.10 0.18 -0.02 -0.16 14 1 -0.30 0.03 -0.04 0.24 0.01 0.03 -0.44 0.01 -0.07 15 1 0.30 0.03 -0.04 0.24 -0.01 -0.03 0.44 0.01 -0.07 22 23 24 A A A Frequencies -- 993.0258 1002.8323 1083.5540 Red. masses -- 1.4774 1.7702 1.0365 Frc consts -- 0.8583 1.0489 0.7170 IR Inten -- 79.3556 16.5692 75.2427 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 -0.15 -0.02 0.04 0.15 -0.01 0.02 0.06 -0.34 0.36 6 15 0.02 0.00 -0.01 0.02 0.00 -0.01 0.00 0.02 0.00 7 1 -0.15 0.02 -0.04 0.15 0.01 -0.02 -0.06 -0.34 0.36 8 6 -0.02 -0.13 0.04 -0.03 0.11 0.14 0.00 0.01 0.00 9 1 -0.05 -0.27 -0.26 -0.32 0.39 -0.04 0.04 -0.04 0.00 10 1 0.31 -0.12 0.00 0.19 0.18 0.12 -0.01 0.01 0.00 11 6 -0.02 0.13 -0.04 -0.03 -0.11 -0.14 0.00 0.01 0.00 12 1 0.31 0.12 0.00 0.19 -0.18 -0.12 0.01 0.01 0.00 13 1 -0.05 0.27 0.26 -0.32 -0.39 0.04 -0.04 -0.04 0.00 14 1 -0.44 0.08 -0.04 -0.31 0.12 0.00 0.02 -0.42 -0.26 15 1 -0.44 -0.08 0.04 -0.31 -0.12 0.00 -0.02 -0.42 -0.26 25 26 27 A A A Frequencies -- 1092.0394 1129.9000 1180.2886 Red. masses -- 1.0567 1.0543 1.3830 Frc consts -- 0.7424 0.7930 1.1352 IR Inten -- 8.5045 8.2931 14.1706 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 -0.05 0.34 -0.37 0.07 0.04 -0.04 0.18 -0.01 0.02 6 15 0.00 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 7 1 -0.05 -0.34 0.37 -0.07 0.04 -0.04 0.18 0.01 -0.02 8 6 0.00 0.01 0.02 -0.02 0.00 -0.03 -0.03 0.10 0.07 9 1 0.01 -0.02 -0.02 0.20 -0.32 -0.08 0.37 -0.52 -0.09 10 1 0.06 0.02 0.01 -0.32 0.45 0.03 0.13 0.08 0.06 11 6 0.00 -0.01 -0.02 0.02 0.00 -0.03 -0.03 -0.10 -0.07 12 1 0.06 -0.02 -0.01 0.32 0.45 0.03 0.13 -0.08 -0.06 13 1 0.01 0.02 0.02 -0.20 -0.32 -0.08 0.37 0.52 0.09 14 1 -0.03 -0.41 -0.27 0.19 -0.01 0.04 0.07 0.05 0.05 15 1 -0.03 0.41 0.27 -0.19 -0.01 0.04 0.07 -0.05 -0.05 28 29 30 A A A Frequencies -- 1289.0765 1317.0352 1488.3711 Red. masses -- 1.3879 1.1966 1.0742 Frc consts -- 1.3588 1.2229 1.4021 IR Inten -- 3.1208 0.0780 10.8838 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 0.01 -0.01 0.02 0.03 0.01 0.00 0.00 0.00 0.00 6 15 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.03 -0.01 0.00 0.00 0.00 0.00 8 6 0.11 -0.07 -0.02 -0.03 0.07 -0.05 -0.03 -0.03 -0.03 9 1 -0.28 0.49 0.07 0.04 0.09 0.12 0.14 0.08 0.47 10 1 -0.29 0.27 0.05 0.31 -0.59 -0.13 0.39 0.31 -0.04 11 6 -0.11 -0.07 -0.02 -0.03 -0.07 0.05 0.03 -0.03 -0.03 12 1 0.29 0.27 0.05 0.31 0.59 0.13 -0.39 0.31 -0.04 13 1 0.28 0.49 0.07 0.04 -0.09 -0.12 -0.14 0.08 0.47 14 1 0.05 -0.02 -0.01 -0.05 0.02 0.00 0.01 0.00 0.00 15 1 -0.05 -0.02 -0.01 -0.05 -0.02 0.00 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1499.0685 2491.2238 2493.2280 Red. masses -- 1.0960 1.0365 1.0371 Frc consts -- 1.4511 3.7900 3.7984 IR Inten -- 4.6745 88.9263 5.5060 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 -0.01 -0.01 0.01 0.01 0.06 0.07 -0.01 -0.05 -0.06 6 15 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 7 1 -0.01 0.01 -0.01 -0.01 0.06 0.07 -0.01 0.05 0.06 8 6 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.05 0.46 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.39 0.33 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.04 0.03 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 1 0.13 -0.05 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.01 0.09 0.36 -0.59 0.10 0.36 -0.60 15 1 0.00 -0.01 -0.01 -0.09 0.36 -0.60 0.10 -0.36 0.59 34 35 36 A A A Frequencies -- 2527.9350 2529.2328 3066.7721 Red. masses -- 1.0402 1.0400 1.0644 Frc consts -- 3.9166 3.9199 5.8984 IR Inten -- 55.8159 0.0193 5.3023 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 0.03 0.51 0.48 0.03 0.51 0.48 0.00 0.00 0.00 6 15 0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 7 1 -0.03 0.51 0.48 0.03 -0.51 -0.48 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.18 -0.12 10 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.06 -0.05 0.63 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.04 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.06 0.05 -0.63 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 -0.17 0.12 14 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 0.00 0.00 0.00 15 1 0.01 -0.05 0.06 0.01 -0.04 0.05 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3069.0019 3119.5984 3127.6832 Red. masses -- 1.0586 1.1018 1.1055 Frc consts -- 5.8744 6.3174 6.3716 IR Inten -- 7.6655 5.7295 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 0.00 6 15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 -0.02 -0.03 -0.04 -0.03 0.04 -0.03 -0.03 0.05 9 1 0.32 0.24 -0.16 0.48 0.36 -0.22 0.42 0.32 -0.19 10 1 0.05 -0.04 0.55 -0.04 0.02 -0.29 -0.05 0.03 -0.42 11 6 0.03 -0.02 -0.03 -0.04 0.03 -0.04 0.03 -0.03 0.05 12 1 -0.05 -0.04 0.56 -0.04 -0.02 0.29 0.05 0.03 -0.42 13 1 -0.32 0.24 -0.16 0.48 -0.36 0.22 -0.42 0.32 -0.19 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - 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 15 and mass 30.97376 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 1363.272102029.333353310.63457 X 1.00000 0.00000 0.00000 Y 0.00000 0.99999 0.00399 Z 0.00000 -0.00399 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) 0.06353 0.04268 0.02616 Rotational constants (GHZ): 1.32383 0.88933 0.54513 Zero-point vibrational energy 261719.5 (Joules/Mol) 62.55245 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.96 116.88 169.71 206.36 214.42 (Kelvin) 276.43 358.45 417.94 470.53 540.56 587.81 593.21 693.35 763.05 913.82 939.08 1062.87 1111.60 1184.06 1271.81 1332.74 1428.74 1442.85 1558.99 1571.20 1625.67 1698.17 1854.69 1894.92 2141.43 2156.82 3584.31 3587.19 3637.13 3639.00 4412.40 4415.60 4488.40 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 36.664 102.541 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 4.311 Vibration 2 0.600 1.962 3.861 Vibration 3 0.608 1.934 3.134 Vibration 4 0.616 1.910 2.758 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 0.919 Vibration 13 0.838 1.290 0.705 Vibration 14 0.885 1.183 0.586 Q Log10(Q) Ln(Q) Total Bot 0.197156D-28 -28.705191 -66.096144 Total V=0 0.139966D+18 17.146022 39.480175 Vib (Bot) 0.140087D-42 -42.853602 -98.674066 Vib (Bot) 1 0.319448D+01 0.504400 1.161425 Vib (Bot) 2 0.253467D+01 0.403921 0.930062 Vib (Bot) 3 0.173332D+01 0.238879 0.550040 Vib (Bot) 4 0.141639D+01 0.151184 0.348113 Vib (Bot) 5 0.136100D+01 0.133858 0.308220 Vib (Bot) 6 0.104090D+01 0.017410 0.040089 Vib (Bot) 7 0.783717D+00 -0.105841 -0.243707 Vib (Bot) 8 0.658164D+00 -0.181666 -0.418301 Vib (Bot) 9 0.572376D+00 -0.242319 -0.557959 Vib (Bot) 10 0.482680D+00 -0.316341 -0.728401 Vib (Bot) 11 0.433522D+00 -0.362989 -0.835813 Vib (Bot) 12 0.428368D+00 -0.368183 -0.847773 Vib (Bot) 13 0.346491D+00 -0.460308 -1.059898 Vib (Bot) 14 0.301458D+00 -0.520774 -1.199126 Vib (V=0) 0.994513D+03 2.997610 6.902253 Vib (V=0) 1 0.373337D+01 0.572102 1.317312 Vib (V=0) 2 0.308351D+01 0.489045 1.126069 Vib (V=0) 3 0.230400D+01 0.362482 0.834646 Vib (V=0) 4 0.200205D+01 0.301476 0.694174 Vib (V=0) 5 0.194994D+01 0.290021 0.667798 Vib (V=0) 6 0.165476D+01 0.218736 0.503658 Vib (V=0) 7 0.142963D+01 0.155224 0.357416 Vib (V=0) 8 0.132655D+01 0.122723 0.282579 Vib (V=0) 9 0.126001D+01 0.100374 0.231119 Vib (V=0) 10 0.119497D+01 0.077356 0.178119 Vib (V=0) 11 0.116177D+01 0.065121 0.149946 Vib (V=0) 12 0.115841D+01 0.063861 0.147045 Vib (V=0) 13 0.110832D+01 0.044666 0.102847 Vib (V=0) 14 0.108385D+01 0.034968 0.080516 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.129910D+09 8.113642 18.682351 Rotational 0.108335D+07 6.034770 13.895571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 28 -0.000023979 -0.000000115 -0.000000299 2 17 0.000002326 -0.000000826 -0.000000229 3 17 0.000002472 0.000001009 0.000000610 4 15 0.000007452 -0.000008732 -0.000005960 5 1 0.000001173 0.000003340 0.000004971 6 15 0.000007018 0.000008895 0.000006104 7 1 0.000001337 -0.000003679 -0.000005057 8 6 0.000002803 -0.000011228 0.000006759 9 1 0.000001514 -0.000000890 -0.000001201 10 1 -0.000001012 -0.000003229 0.000000704 11 6 0.000003105 0.000011013 -0.000006076 12 1 -0.000001108 0.000003331 -0.000001225 13 1 0.000001235 0.000000982 0.000001222 14 1 -0.000002289 0.000000997 -0.000001338 15 1 -0.000002045 -0.000000867 0.000001016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023979 RMS 0.000005569 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 --- 0.00113 0.00187 0.00252 0.00611 0.00772 Eigenvalues --- 0.01410 0.01613 0.01970 0.02294 0.03047 Eigenvalues --- 0.03151 0.03333 0.03374 0.04795 0.04989 Eigenvalues --- 0.05562 0.05700 0.06214 0.06518 0.09491 Eigenvalues --- 0.10026 0.10631 0.11290 0.14021 0.15120 Eigenvalues --- 0.15844 0.22808 0.23679 0.32668 0.35548 Eigenvalues --- 0.44649 0.46740 0.48947 0.50552 0.54936 Eigenvalues --- 0.66928 0.76367 0.79828 0.87791 Angle between quadratic step and forces= 77.31 degrees. Linear search not attempted -- first point. TrRot= 0.000005 0.000001 0.000022 -1.501464 -0.000095 1.501466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.95778 -0.00002 0.00000 -0.00008 -0.00008 0.95770 Y1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Z1 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00004 X2 3.64588 0.00000 0.00000 0.00003 0.00003 3.64590 Y2 3.15509 0.00000 0.00000 -0.00004 -0.00002 3.15507 Z2 0.14419 0.00000 0.00000 -0.00095 -0.00120 0.14299 X3 3.64582 0.00000 0.00000 0.00007 0.00008 3.64590 Y3 -3.15513 0.00000 0.00000 0.00005 0.00005 -3.15508 Z3 -0.14424 0.00000 0.00000 0.00104 0.00138 -0.14286 X4 -1.92286 0.00001 0.00000 0.00004 0.00004 -1.92282 Y4 2.80539 -0.00001 0.00000 -0.00005 -0.00005 2.80534 Z4 -0.01881 -0.00001 0.00000 0.00015 -0.00010 -0.01891 X5 -1.82784 0.00000 0.00000 0.00001 0.00002 -1.82782 Y5 4.75477 0.00000 0.00000 0.00042 0.00025 4.75502 Z5 -1.82141 0.00000 0.00000 0.00067 0.00023 -1.82118 X6 -1.92285 0.00001 0.00000 0.00001 0.00002 -1.92283 Y6 -2.80538 0.00001 0.00000 0.00004 0.00004 -2.80533 Z6 0.01887 0.00001 0.00000 -0.00024 0.00004 0.01891 X7 -1.82789 0.00000 0.00000 0.00001 0.00001 -1.82788 Y7 -4.75465 0.00000 0.00000 -0.00054 -0.00036 -4.75501 Z7 1.82159 -0.00001 0.00000 -0.00087 -0.00041 1.82119 X8 -5.08310 0.00000 0.00000 0.00000 0.00001 -5.08310 Y8 -1.32578 -0.00001 0.00000 -0.00009 -0.00004 -1.32582 Z8 0.59831 0.00001 0.00000 -0.00009 0.00002 0.59833 X9 -6.63486 0.00000 0.00000 0.00008 0.00009 -6.63478 Y9 -2.49497 0.00000 0.00000 -0.00005 -0.00007 -2.49504 Z9 -0.11140 0.00000 0.00000 -0.00032 -0.00010 -0.11150 X10 -5.29997 0.00000 0.00000 -0.00010 -0.00011 -5.30009 Y10 -1.18408 0.00000 0.00000 -0.00035 -0.00011 -1.18419 Z10 2.65432 0.00000 0.00000 -0.00008 0.00001 2.65433 X11 -5.08307 0.00000 0.00000 -0.00001 -0.00001 -5.08308 Y11 1.32580 0.00001 0.00000 0.00010 0.00003 1.32584 Z11 -0.59843 -0.00001 0.00000 0.00016 0.00002 -0.59841 X12 -5.29982 0.00000 0.00000 -0.00022 -0.00020 -5.30002 Y12 1.18410 0.00000 0.00000 0.00036 0.00010 1.18420 Z12 -2.65445 0.00000 0.00000 0.00016 0.00003 -2.65441 X13 -6.63487 0.00000 0.00000 0.00010 0.00010 -6.63477 Y13 2.49499 0.00000 0.00000 0.00006 0.00007 2.49506 Z13 0.11119 0.00000 0.00000 0.00045 0.00019 0.11138 X14 -2.28424 0.00000 0.00000 -0.00006 -0.00003 -2.28428 Y14 -4.19030 0.00000 0.00000 0.00068 0.00046 -4.18984 Z14 -2.22974 0.00000 0.00000 -0.00063 -0.00022 -2.22996 X15 -2.28436 0.00000 0.00000 0.00005 0.00004 -2.28432 Y15 4.19018 0.00000 0.00000 -0.00055 -0.00034 4.18984 Z15 2.22987 0.00000 0.00000 0.00047 0.00008 2.22995 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-4.680749D-09 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri May 13 17:17:43 2016.