Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4736. 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 15-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\gck12\3rdyearlab\nh3bh3opt.chk Default route: MaxDisk=10GB -------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity pop=full -------------------------------------------------- 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=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 N 0.73127 0. 0. B -0.9368 0. 0. 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 1 0 -1.241757 -1.170915 -0.012640 2 1 0 -1.241748 0.574513 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466463 -0.828462 7 7 0 0.731265 -0.000001 0.000000 8 5 0 -0.936799 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646759 7 N 2.294344 2.294338 2.294339 1.018607 1.018603 8 B 1.210041 1.210041 1.210041 2.244868 2.244876 6 7 8 6 H 0.000000 7 N 1.018603 0.000000 8 B 2.244874 1.668064 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -0.009313 1.146972 1.263934 2 1 0 -1.008728 -0.617586 1.230527 3 1 0 1.019403 -0.600658 1.230111 4 1 0 0.007532 -0.929573 -1.114780 5 1 0 -0.827718 0.489382 -1.087336 6 1 0 0.818983 0.503130 -1.087674 7 7 0 -0.000268 0.013991 -0.731131 8 5 0 0.000343 -0.017921 0.936627 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686284 17.4993017 17.4992914 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349882261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2587035. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246894672 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.40D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.30D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 0.00107 0.02015 2 2S 0.00008 0.00507 0.00792 0.00102 0.01932 3 3PX 0.00000 0.00000 0.00001 0.00091 -0.00004 4 3PY -0.00001 -0.00029 -0.00132 -0.00002 -0.00043 5 3PZ 0.00002 -0.00010 -0.00086 -0.00003 -0.00060 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01799 -0.00916 7 2S 0.00008 0.00507 0.00792 -0.01724 -0.00877 8 3PX 0.00001 0.00026 0.00116 -0.00013 -0.00059 9 3PY 0.00001 0.00015 0.00070 -0.00057 0.00059 10 3PZ 0.00002 -0.00009 -0.00082 0.00052 0.00028 11 3 H 1S 0.00004 -0.00063 0.00783 0.01692 -0.01100 12 2S 0.00008 0.00507 0.00792 0.01622 -0.01055 13 3PX -0.00001 -0.00026 -0.00117 -0.00008 0.00059 14 3PY 0.00001 0.00015 0.00068 0.00062 0.00054 15 3PZ 0.00002 -0.00009 -0.00082 -0.00049 0.00033 16 4 H 1S 0.00022 0.00012 0.13830 -0.01449 -0.27364 17 2S -0.00040 0.00134 0.01201 -0.00817 -0.15437 18 3PX 0.00000 0.00000 -0.00015 0.01216 -0.00057 19 3PY -0.00008 0.00013 0.01836 -0.00039 -0.00922 20 3PZ -0.00003 0.00023 0.00563 -0.00036 -0.00671 21 5 H 1S 0.00022 0.00012 0.13830 -0.22974 0.14937 22 2S -0.00040 0.00134 0.01201 -0.12960 0.08426 23 3PX -0.00007 0.00011 0.01607 -0.00356 0.00947 24 3PY 0.00004 -0.00007 -0.00920 0.00974 0.00630 25 3PZ -0.00003 0.00023 0.00510 -0.00530 0.00368 26 6 H 1S 0.00022 0.00012 0.13830 0.24423 0.12428 27 2S -0.00040 0.00134 0.01201 0.13778 0.07011 28 3PX 0.00007 -0.00011 -0.01591 -0.00438 -0.00916 29 3PY 0.00004 -0.00007 -0.00946 -0.00910 0.00714 30 3PZ -0.00003 0.00023 0.00511 0.00566 0.00311 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00002 0.49390 -0.03028 34 2PY 0.00002 0.00001 0.00122 0.03028 0.49381 35 2PZ -0.00085 -0.00036 -0.06393 0.00040 0.00945 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 -0.00001 0.25263 -0.01549 38 3PY -0.00001 -0.00003 0.00040 0.01549 0.25258 39 3PZ 0.00033 0.00170 -0.02085 0.00020 0.00483 40 4XX -0.00828 -0.00020 -0.00880 0.00044 0.01242 41 4YY -0.00828 -0.00020 -0.00880 -0.00041 -0.01177 42 4ZZ -0.00847 -0.00058 -0.00782 -0.00003 -0.00065 43 4XY 0.00000 0.00000 0.00000 0.01471 -0.00055 44 4XZ 0.00000 0.00000 0.00000 -0.01914 0.00117 45 4YZ 0.00000 0.00001 -0.00002 -0.00121 -0.01968 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00002 0.04733 -0.00290 49 2PY 0.00000 0.00003 0.00079 0.00290 0.04732 50 2PZ -0.00021 -0.00146 -0.04151 0.00004 0.00091 51 3S -0.00073 -0.02600 -0.01980 0.00000 -0.00001 52 3PX 0.00000 0.00000 0.00000 -0.00181 0.00011 53 3PY 0.00000 -0.00003 -0.00018 -0.00011 -0.00180 54 3PZ 0.00024 0.00134 0.00934 0.00000 -0.00003 55 4XX 0.00000 -0.00921 -0.00343 -0.00003 -0.00079 56 4YY 0.00000 -0.00921 -0.00342 0.00004 0.00103 57 4ZZ 0.00046 -0.00924 0.01343 -0.00001 -0.00024 58 4XY 0.00000 0.00000 0.00000 -0.00077 0.00002 59 4XZ 0.00000 0.00000 0.00001 -0.00730 0.00045 60 4YZ -0.00001 0.00000 -0.00037 -0.00045 -0.00726 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.26489 -0.06121 0.01760 2 2S 0.07595 -0.14668 0.30994 -0.07163 -0.10497 3 3PX 0.00006 -0.00005 0.00126 0.00527 0.00002 4 3PY -0.00726 0.00600 -0.00534 0.00128 -0.00176 5 3PZ -0.00309 -0.00054 -0.00493 0.00114 0.00456 6 2 H 1S 0.10019 -0.13724 -0.18546 -0.19879 0.01760 7 2S 0.07595 -0.14668 -0.21700 -0.23261 -0.10497 8 3PX 0.00630 -0.00516 -0.00529 -0.00164 0.00144 9 3PY 0.00377 -0.00302 0.00142 -0.00533 0.00076 10 3PZ -0.00288 -0.00071 0.00341 0.00352 0.00461 11 3 H 1S 0.10019 -0.13725 -0.07943 0.26001 0.01760 12 2S 0.07595 -0.14668 -0.09294 0.30423 -0.10497 13 3PX -0.00637 0.00521 0.00398 -0.00387 -0.00145 14 3PY 0.00366 -0.00294 0.00368 0.00410 0.00073 15 3PZ -0.00288 -0.00071 0.00152 -0.00466 0.00461 16 4 H 1S -0.06602 -0.04112 0.06455 -0.01492 -0.06482 17 2S -0.03296 -0.06123 0.06793 -0.01570 -0.84306 18 3PX 0.00005 0.00003 -0.00040 -0.00167 -0.00010 19 3PY -0.00628 -0.00313 0.00111 -0.00027 0.01186 20 3PZ 0.00807 0.00989 -0.00218 0.00050 0.00264 21 5 H 1S -0.06601 -0.04112 -0.01936 0.06336 -0.06482 22 2S -0.03295 -0.06123 -0.02037 0.06668 -0.84307 23 3PX -0.00533 -0.00255 -0.00109 0.00067 0.01036 24 3PY 0.00286 0.00126 -0.00129 -0.00091 -0.00591 25 3PZ 0.00825 0.00998 0.00064 -0.00218 0.00230 26 6 H 1S -0.06601 -0.04112 -0.04519 -0.04844 -0.06482 27 2S -0.03295 -0.06123 -0.04756 -0.05098 -0.84306 28 3PX 0.00528 0.00253 0.00128 0.00010 -0.01026 29 3PY 0.00295 0.00130 -0.00073 0.00139 -0.00608 30 3PZ 0.00825 0.00998 0.00153 0.00168 0.00230 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19938 33 2PX 0.00014 0.00014 -0.01560 -0.07017 -0.00006 34 2PY -0.00747 -0.00727 -0.07016 0.01560 0.00307 35 2PZ 0.39108 0.37999 -0.00133 0.00032 -0.16049 36 3S 0.05279 0.22895 0.00000 0.00000 1.77328 37 3PX 0.00009 0.00009 -0.00506 -0.02277 -0.00011 38 3PY -0.00471 -0.00489 -0.02276 0.00506 0.00576 39 3PZ 0.24647 0.25598 -0.00043 0.00011 -0.30128 40 4XX -0.00144 0.00033 -0.00537 0.00135 -0.04114 41 4YY -0.00143 0.00033 0.00486 -0.00122 -0.04114 42 4ZZ 0.00291 -0.01054 0.00051 -0.00012 -0.02854 43 4XY 0.00000 0.00000 -0.00160 -0.00650 0.00000 44 4XZ 0.00000 0.00000 0.00342 0.01536 0.00001 45 4YZ -0.00010 0.00024 0.01559 -0.00347 -0.00028 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX -0.00003 -0.00009 0.08124 0.36543 0.00004 49 2PY 0.00142 0.00449 0.36536 -0.08123 -0.00226 50 2PZ -0.07406 -0.23489 0.00696 -0.00169 0.11809 51 3S 0.15364 -0.13997 0.00000 0.00000 0.21157 52 3PX 0.00000 -0.00002 0.03413 0.15353 0.00008 53 3PY 0.00024 0.00096 0.15350 -0.03412 -0.00428 54 3PZ -0.01271 -0.04995 0.00292 -0.00071 0.22363 55 4XX -0.00312 -0.01772 -0.02037 0.00507 -0.00123 56 4YY -0.00311 -0.01770 0.02017 -0.00502 -0.00123 57 4ZZ 0.01027 0.03162 0.00020 -0.00005 -0.00569 58 4XY 0.00000 0.00000 -0.00587 -0.02363 0.00000 59 4XZ 0.00001 0.00002 0.00119 0.00537 0.00000 60 4YZ -0.00029 -0.00109 0.00627 -0.00140 0.00010 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S -0.00716 0.00140 -0.04528 -0.10346 0.01229 2 2S 0.02674 -0.00525 -0.31447 -1.88112 0.22343 3 3PX 0.00042 0.00211 0.00004 0.00203 0.01712 4 3PY -0.00033 0.00008 -0.00416 -0.00002 0.00015 5 3PZ -0.00352 0.00069 0.01314 -0.00017 0.00002 6 2 H 1S 0.00236 -0.00690 -0.04528 0.06237 0.08345 7 2S -0.00883 0.02577 -0.31445 1.13421 1.51743 8 3PX 0.00092 0.00069 0.00337 -0.00703 0.00521 9 3PY -0.00184 -0.00034 0.00173 0.01189 -0.00891 10 3PZ 0.00112 -0.00339 0.01325 0.00033 -0.00003 11 3 H 1S 0.00480 0.00550 -0.04528 0.04109 -0.09574 12 2S -0.01791 -0.02053 -0.31442 0.74719 -1.74092 13 3PX -0.00056 0.00097 -0.00340 0.00782 0.00332 14 3PY -0.00159 0.00103 0.00167 0.01378 0.00594 15 3PZ 0.00232 0.00272 0.01325 0.00033 -0.00005 16 4 H 1S 0.13617 -0.02672 0.04232 0.05403 -0.00642 17 2S 1.54242 -0.30263 0.43320 0.10258 -0.01218 18 3PX -0.00154 -0.00802 0.00002 -0.00017 -0.00142 19 3PY -0.00445 0.00080 -0.00213 -0.00063 0.00006 20 3PZ -0.00569 0.00112 0.00395 -0.01836 0.00218 21 5 H 1S -0.09122 -0.10456 0.04232 -0.02146 0.05000 22 2S -1.03330 -1.18446 0.43321 -0.04074 0.09492 23 3PX 0.00568 0.00039 -0.00178 -0.00030 -0.00108 24 3PY 0.00378 -0.00647 0.00093 -0.00147 0.00028 25 3PZ 0.00383 0.00418 0.00401 0.00726 -0.01698 26 6 H 1S -0.04495 0.13128 0.04232 -0.03257 -0.04358 27 2S -0.50912 1.48710 0.43322 -0.06184 -0.08274 28 3PX -0.00521 0.00243 0.00177 0.00007 -0.00111 29 3PY 0.00586 0.00460 0.00096 -0.00150 0.00005 30 3PZ 0.00197 -0.00532 0.00401 0.01104 0.01480 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX -0.08324 -0.40626 0.00012 -0.00062 -0.00562 34 2PY 0.40619 -0.08323 -0.00639 -0.00562 0.00062 35 2PZ 0.00780 -0.00144 0.33377 -0.00010 0.00002 36 3S 0.00002 -0.00001 0.17942 0.00004 0.00000 37 3PX -0.20047 -0.97844 0.00029 -0.02125 -0.19260 38 3PY 0.97826 -0.20044 -0.01535 -0.19256 0.02125 39 3PZ 0.01879 -0.00348 0.80197 -0.00365 0.00048 40 4XX -0.01236 0.00221 0.00650 -0.00178 0.00026 41 4YY 0.01233 -0.00221 0.00649 0.00061 -0.00011 42 4ZZ 0.00003 0.00000 -0.03136 0.00117 -0.00015 43 4XY 0.00256 0.01428 0.00000 -0.00034 -0.00273 44 4XZ -0.00009 -0.00042 -0.00002 0.00389 0.03530 45 4YZ 0.00096 -0.00020 0.00084 0.03536 -0.00390 46 8 B 1S 0.00000 0.00000 0.03311 0.00001 0.00000 47 2S 0.00000 0.00000 -0.02364 -0.00001 0.00000 48 2PX -0.00651 -0.03179 0.00013 0.03321 0.30100 49 2PY 0.03178 -0.00651 -0.00690 0.30095 -0.03320 50 2PZ 0.00062 -0.00011 0.36088 0.00575 -0.00074 51 3S -0.00001 0.00000 -0.16973 -0.00022 0.00004 52 3PX 0.02819 0.13759 0.00048 0.20764 1.88201 53 3PY -0.13758 0.02819 -0.02606 1.88167 -0.20759 54 3PZ -0.00264 0.00049 1.36253 0.03593 -0.00465 55 4XX -0.00407 0.00073 -0.01402 0.01665 -0.00227 56 4YY 0.00427 -0.00077 -0.01401 -0.01619 0.00221 57 4ZZ -0.00020 0.00004 0.00820 -0.00048 0.00006 58 4XY 0.00081 0.00458 0.00000 0.00264 0.01950 59 4XZ 0.00126 0.00614 0.00001 -0.00152 -0.01378 60 4YZ -0.00596 0.00122 -0.00049 -0.01451 0.00160 16 17 18 19 20 V V V V V Eigenvalues -- 0.24956 0.45500 0.45500 0.47855 0.65294 1 1 H 1S 0.00252 -0.20787 0.14253 -0.08519 -0.10993 2 2S -1.37658 -0.07594 0.05207 0.07357 0.56258 3 3PX 0.00004 0.00168 0.00301 -0.00009 -0.00941 4 3PY -0.00431 0.03125 -0.02140 0.01119 -0.01083 5 3PZ 0.00052 0.00973 -0.00667 -0.00729 -0.03865 6 2 H 1S 0.00253 0.22738 0.10876 -0.08516 0.10945 7 2S -1.37642 0.08304 0.03973 0.07359 -0.56039 8 3PX 0.00370 0.02887 0.01574 -0.00952 -0.00498 9 3PY 0.00217 0.01890 0.00576 -0.00546 -0.01482 10 3PZ 0.00064 -0.00964 -0.00467 -0.00760 0.03801 11 3 H 1S 0.00253 -0.01950 -0.25130 -0.08516 0.00043 12 2S -1.37641 -0.00713 -0.09178 0.07359 -0.00235 13 3PX -0.00374 0.00425 0.03293 0.00961 -0.00937 14 3PY 0.00211 0.00151 -0.01916 -0.00530 -0.01665 15 3PZ 0.00064 0.00088 0.01066 -0.00761 -0.00016 16 4 H 1S -0.00704 0.11680 -0.08009 -0.11973 0.61597 17 2S -0.04263 0.08891 -0.06096 0.16127 -0.20610 18 3PX 0.00005 0.00919 0.01327 -0.00014 0.03260 19 3PY -0.00572 -0.00740 0.00523 0.01595 0.00882 20 3PZ -0.00784 -0.02409 0.01651 -0.03010 0.00496 21 5 H 1S -0.00704 0.01096 0.14119 -0.11974 -0.00249 22 2S -0.04265 0.00833 0.10750 0.16125 0.00083 23 3PX -0.00511 0.00728 -0.00897 0.01337 0.03236 24 3PY 0.00304 0.01441 0.00419 -0.00699 0.05721 25 3PZ -0.00767 -0.00197 -0.02886 -0.03054 0.00106 26 6 H 1S -0.00704 -0.12775 -0.06111 -0.11975 -0.61343 27 2S -0.04265 -0.09727 -0.04651 0.16125 0.20525 28 3PX 0.00505 -0.01100 0.00381 -0.01326 -0.00937 29 3PY 0.00312 0.00110 -0.01489 -0.00721 0.03295 30 3PZ -0.00767 0.02622 0.01224 -0.03053 -0.00414 31 7 N 1S 0.04561 0.00000 0.00000 0.00821 0.00000 32 2S -0.07648 0.00001 0.00000 -0.15543 -0.00003 33 2PX -0.00003 0.03137 0.04658 -0.00002 -0.18822 34 2PY 0.00173 0.04657 -0.03136 0.00099 -0.33508 35 2PZ -0.09037 0.00088 -0.00062 -0.05149 -0.00641 36 3S -0.59494 -0.00003 0.00002 0.50759 0.00001 37 3PX -0.00020 -0.03649 -0.05418 -0.00003 0.57383 38 3PY 0.01035 -0.05417 0.03648 0.00174 1.02156 39 3PZ -0.54147 -0.00102 0.00072 -0.09146 0.01942 40 4XX 0.00356 -0.02559 0.01820 -0.07585 -0.11725 41 4YY 0.00357 0.02499 -0.01778 -0.07578 0.11491 42 4ZZ 0.04103 0.00061 -0.00043 0.10735 0.00232 43 4XY 0.00000 -0.02123 -0.02992 0.00000 -0.08128 44 4XZ 0.00002 0.01204 0.01789 0.00008 0.03777 45 4YZ -0.00083 0.01903 -0.01282 -0.00405 0.07248 46 8 B 1S -0.19484 0.00000 0.00000 -0.00082 -0.00001 47 2S 0.29662 -0.00001 0.00001 0.21441 -0.00009 48 2PX -0.00001 -0.55530 -0.82452 -0.00040 0.10197 49 2PY 0.00044 -0.82437 0.55519 0.02120 0.18153 50 2PZ -0.02156 -0.01550 0.01088 -1.11176 0.00343 51 3S 3.13737 0.00005 -0.00003 -0.42982 0.00021 52 3PX -0.00002 0.76023 1.12880 0.00047 -0.51095 53 3PY 0.00095 1.12860 -0.76008 -0.02448 -0.90963 54 3PZ -0.04465 0.02125 -0.01491 1.28525 -0.01718 55 4XX 0.03482 0.02738 -0.01946 0.00084 -0.01643 56 4YY 0.03482 -0.02700 0.01920 0.00085 0.02025 57 4ZZ 0.03510 -0.00038 0.00027 0.02943 -0.00384 58 4XY 0.00000 0.02260 0.03183 0.00000 -0.01005 59 4XZ 0.00000 -0.00721 -0.01071 0.00001 -0.06576 60 4YZ -0.00001 -0.01193 0.00804 -0.00063 -0.11629 21 22 23 24 25 V V V V V Eigenvalues -- 0.65294 0.66862 0.78872 0.80133 0.80133 1 1 H 1S 0.06295 -0.21645 -0.25800 -0.10336 0.01943 2 2S -0.32215 -0.58787 -0.27878 0.03243 -0.00610 3 3PX -0.01663 0.00003 0.00013 -0.00063 -0.00318 4 3PY 0.00602 -0.00429 -0.01537 0.00275 -0.00054 5 3PZ 0.02214 -0.01384 0.00491 -0.02821 0.00530 6 2 H 1S 0.06373 -0.21647 -0.25798 0.03488 -0.09926 7 2S -0.32612 -0.58776 -0.27879 -0.01090 0.03110 8 3PX -0.01411 0.00392 0.01317 -0.00091 -0.00239 9 3PY 0.01042 0.00257 0.00765 0.00283 0.00037 10 3PZ 0.02250 -0.01372 0.00535 0.00958 -0.02713 11 3 H 1S -0.12665 -0.21647 -0.25798 0.06855 0.07981 12 2S 0.64838 -0.58775 -0.27879 -0.02146 -0.02503 13 3PX -0.01157 -0.00397 -0.01329 -0.00006 -0.00252 14 3PY 0.00731 0.00251 0.00743 0.00250 -0.00141 15 3PZ -0.04416 -0.01372 0.00536 0.01878 0.02179 16 4 H 1S -0.35273 0.18909 -0.54934 -0.47355 0.08902 17 2S 0.11802 0.04834 0.26708 1.61451 -0.30352 18 3PX 0.05709 -0.00002 -0.00065 0.00513 0.03364 19 3PY -0.00442 0.00274 0.07769 0.14011 -0.02605 20 3PZ -0.00286 0.03259 0.01133 0.06776 -0.01274 21 5 H 1S 0.70978 0.18922 -0.54927 0.31395 0.36561 22 2S -0.23749 0.04830 0.26686 -1.07016 -1.24647 23 3PX 0.00877 0.00294 0.06777 -0.09426 -0.08405 24 3PY -0.00481 -0.00229 -0.03856 0.02453 0.07399 25 3PZ 0.00543 0.03249 0.00908 -0.04263 -0.04880 26 6 H 1S -0.35708 0.18921 -0.54927 0.15974 -0.45467 27 2S 0.11947 0.04830 0.26684 -0.54444 1.55000 28 3PX 0.03313 -0.00288 -0.06711 0.05735 -0.11120 29 3PY -0.04637 -0.00233 -0.03968 -0.00306 -0.07972 30 3PZ -0.00368 0.03249 0.00910 -0.02203 0.06100 31 7 N 1S 0.00000 0.02549 -0.04287 0.00000 0.00000 32 2S 0.00002 -0.15098 0.56195 -0.00006 0.00001 33 2PX -0.33513 -0.00026 -0.00002 0.16513 0.83973 34 2PY 0.18818 0.01343 0.00050 -0.83957 0.16510 35 2PZ 0.00377 -0.69999 -0.03070 -0.01611 0.00285 36 3S 0.00000 -0.22930 -1.26357 0.00015 -0.00003 37 3PX 1.02173 0.00036 -0.00022 -0.29751 -1.51293 38 3PY -0.57372 -0.01874 0.01188 1.51264 -0.29747 39 3PZ -0.01140 0.97325 -0.61265 0.02908 -0.00515 40 4XX 0.06982 0.01026 -0.02225 0.15171 -0.02583 41 4YY -0.06845 0.01019 -0.02221 -0.14744 0.02507 42 4ZZ -0.00136 -0.09726 0.14363 -0.00428 0.00076 43 4XY -0.13674 0.00000 0.00000 -0.03043 -0.17755 44 4XZ 0.06728 -0.00004 0.00007 0.02430 0.12345 45 4YZ -0.04073 0.00237 -0.00367 -0.13006 0.02556 46 8 B 1S 0.00001 -0.10329 -0.05773 0.00001 0.00000 47 2S 0.00006 -1.00563 -0.75707 0.00008 -0.00002 48 2PX 0.18156 -0.00002 0.00009 0.01865 0.09483 49 2PY -0.10195 0.00099 -0.00500 -0.09481 0.01864 50 2PZ -0.00201 -0.05292 0.26071 -0.00184 0.00033 51 3S -0.00014 2.33560 2.22006 -0.00020 0.00006 52 3PX -0.90979 0.00016 -0.00022 -0.01334 -0.06783 53 3PY 0.51086 -0.00891 0.01138 0.06783 -0.01334 54 3PZ 0.01008 0.47150 -0.59527 0.00135 -0.00025 55 4XX 0.00968 -0.03204 -0.09007 0.02435 -0.00416 56 4YY -0.01192 -0.03211 -0.08999 -0.02441 0.00417 57 4ZZ 0.00226 -0.19779 0.13232 0.00006 -0.00001 58 4XY -0.01666 0.00000 0.00000 -0.00479 -0.02805 59 4XZ -0.11709 -0.00007 0.00009 -0.00059 -0.00304 60 4YZ 0.06531 0.00368 -0.00491 0.00196 -0.00039 26 27 28 29 30 V V V V V Eigenvalues -- 0.88737 0.95655 0.95655 0.99942 1.18498 1 1 H 1S -0.19562 -0.81867 0.04255 0.57106 -0.07664 2 2S -0.67230 1.76981 -0.09198 -1.61117 0.08839 3 3PX 0.00000 -0.00190 -0.04728 -0.00047 0.01325 4 3PY 0.00029 -0.06733 0.00310 0.05666 -0.04276 5 3PZ 0.00312 -0.01361 0.00072 -0.00182 0.10460 6 2 H 1S -0.19562 0.37249 -0.73026 0.57105 0.04719 7 2S -0.67231 -0.80527 1.57871 -1.61115 -0.05443 8 3PX -0.00030 -0.04786 0.04103 -0.04880 -0.06077 9 3PY -0.00024 0.02062 0.04929 -0.02866 0.05486 10 3PZ 0.00311 0.00602 -0.01007 -0.00344 -0.06384 11 3 H 1S -0.19562 0.44619 0.68771 0.57105 0.02946 12 2S -0.67231 -0.96459 -1.48672 -1.61115 -0.03398 13 3PX 0.00031 0.05160 0.03670 0.04927 0.05795 14 3PY -0.00023 0.01626 -0.05056 -0.02784 0.07125 15 3PZ 0.00311 0.00701 0.00937 -0.00346 -0.03917 16 4 H 1S 0.13031 -0.09207 0.00479 -0.11554 0.09285 17 2S -1.08030 -0.31671 0.01646 0.07464 0.12285 18 3PX 0.00056 0.00232 0.04116 -0.00012 0.02549 19 3PY -0.06803 -0.02123 0.00145 0.01490 -0.03879 20 3PZ -0.01462 0.00378 -0.00021 0.02351 0.12726 21 5 H 1S 0.13030 0.05018 0.07734 -0.11553 -0.03569 22 2S -1.08028 0.17261 0.26605 0.07463 -0.04721 23 3PX -0.05944 -0.00700 0.02654 0.01337 0.09871 24 3PY 0.03390 -0.03574 0.01083 -0.00801 0.14675 25 3PZ -0.01265 -0.00296 -0.00332 0.02307 -0.04643 26 6 H 1S 0.13031 0.04189 -0.08213 -0.11553 -0.05717 27 2S -1.08029 0.14410 -0.28251 0.07463 -0.07563 28 3PX 0.05886 0.01032 0.02578 -0.01322 -0.09572 29 3PY 0.03489 -0.03650 -0.00663 -0.00823 0.11970 30 3PZ -0.01267 -0.00261 0.00360 0.02307 -0.07649 31 7 N 1S 0.01408 0.00000 0.00000 -0.01121 0.00000 32 2S -0.73948 0.00001 0.00000 0.30360 0.00001 33 2PX 0.00023 -0.00865 -0.14335 0.00004 -0.00971 34 2PY -0.01211 0.14333 -0.00865 -0.00198 -0.07758 35 2PZ 0.63355 0.00275 -0.00011 0.10347 -0.00148 36 3S 1.37343 -0.00003 0.00000 -0.90111 -0.00002 37 3PX -0.00072 0.02347 0.38890 -0.00014 0.03852 38 3PY 0.03767 -0.38883 0.02347 0.00728 0.30784 39 3PZ -1.96964 -0.00745 0.00031 -0.38022 0.00586 40 4XX -0.04597 0.04932 -0.00178 0.03860 -0.21943 41 4YY -0.04600 -0.05165 0.00188 0.03858 0.23153 42 4ZZ -0.11944 0.00233 -0.00010 -0.00980 -0.01210 43 4XY 0.00000 -0.00190 -0.05558 0.00000 -0.03740 44 4XZ -0.00003 -0.00433 -0.07196 -0.00002 -0.04674 45 4YZ 0.00162 0.06975 -0.00422 0.00107 -0.36343 46 8 B 1S -0.08731 0.00000 0.00000 0.02238 0.00000 47 2S -1.38960 -0.00002 0.00001 -1.68259 -0.00001 48 2PX 0.00001 -0.03605 -0.59737 -0.00011 0.00930 49 2PY -0.00060 0.59726 -0.03604 0.00563 0.07432 50 2PZ 0.03179 0.01144 -0.00047 -0.29446 0.00142 51 3S 4.21718 0.00006 -0.00002 4.48850 0.00003 52 3PX -0.00031 0.08038 1.33208 0.00012 -0.01345 53 3PY 0.01640 -1.33185 0.08037 -0.00606 -0.10752 54 3PZ -0.85751 -0.02552 0.00105 0.31717 -0.00206 55 4XX -0.06601 0.32996 -0.01153 0.13199 0.23265 56 4YY -0.06595 -0.32429 0.01129 0.13188 -0.25132 57 4ZZ 0.08357 -0.00567 0.00024 -0.17489 0.01867 58 4XY 0.00000 -0.01368 -0.38413 0.00000 0.03929 59 4XZ 0.00006 0.00970 0.16004 -0.00013 0.07165 60 4YZ -0.00330 -0.17453 0.01049 0.00678 0.56184 31 32 33 34 35 V V V V V Eigenvalues -- 1.18498 1.44147 1.54901 1.54901 1.66068 1 1 H 1S 0.01024 0.21642 -0.01882 0.14601 0.27585 2 2S -0.01180 0.41926 -0.03102 0.24059 -0.42646 3 3PX 0.09632 -0.00008 0.04102 0.00566 -0.00037 4 3PY 0.00653 0.01058 0.00532 -0.03853 0.04603 5 3PZ -0.01399 0.02665 -0.02833 0.21973 0.08191 6 2 H 1S 0.06125 0.21641 -0.11704 -0.08933 0.27585 7 2S -0.07064 0.41924 -0.19286 -0.14718 -0.42647 8 3PX 0.00192 -0.00955 -0.01107 -0.03486 -0.04099 9 3PY -0.06608 -0.00613 -0.03223 0.02028 -0.02568 10 3PZ -0.08552 0.02632 -0.17734 -0.13445 0.08055 11 3 H 1S -0.07149 0.21641 0.13587 -0.05673 0.27585 12 2S 0.08245 0.41924 0.22388 -0.09346 -0.42647 13 3PX -0.01488 0.00966 -0.01989 0.03041 0.04144 14 3PY 0.04912 -0.00597 0.02570 0.02831 -0.02500 15 3PZ 0.09929 0.02631 0.20564 -0.08510 0.08053 16 4 H 1S -0.01240 -0.52001 -0.02336 0.18121 0.28367 17 2S -0.01641 -0.26032 -0.01884 0.14615 0.02257 18 3PX 0.18814 -0.00014 -0.09336 -0.01326 0.00025 19 3PY 0.00678 0.01707 -0.01838 0.13642 -0.03142 20 3PZ -0.01704 0.01959 0.03944 -0.30582 -0.07007 21 5 H 1S 0.08662 -0.52002 0.16858 -0.07034 0.28366 22 2S 0.11459 -0.26033 0.13598 -0.05674 0.02257 23 3PX 0.00601 0.01517 0.08778 -0.08699 -0.02853 24 3PY 0.07744 -0.00896 -0.08600 -0.05300 0.01746 25 3PZ 0.12089 0.01911 -0.28867 0.11880 -0.06912 26 6 H 1S -0.07422 -0.52002 -0.14523 -0.11079 0.28366 27 2S -0.09819 -0.26033 -0.11715 -0.08937 0.02257 28 3PX 0.03355 -0.01501 0.06133 0.10696 0.02821 29 3PY -0.11270 -0.00922 0.09767 -0.02767 0.01794 30 3PZ -0.10448 0.01912 0.24908 0.18808 -0.06913 31 7 N 1S 0.00000 -0.12499 0.00000 0.00001 0.08454 32 2S 0.00000 -1.67462 -0.00001 0.00009 0.20724 33 2PX -0.07760 -0.00012 -0.13343 -0.01607 -0.00009 34 2PY 0.00970 0.00633 0.01607 -0.13340 0.00499 35 2PZ 0.00021 -0.33084 0.00035 -0.00252 -0.26096 36 3S 0.00001 4.73068 0.00002 -0.00024 -1.56656 37 3PX 0.30790 0.00033 0.65732 0.07916 0.00000 38 3PY -0.03851 -0.01713 -0.07914 0.65719 -0.00040 39 3PZ -0.00085 0.89666 -0.00175 0.01248 0.02174 40 4XX 0.03281 -0.25746 -0.03076 0.21269 -0.07750 41 4YY -0.03456 -0.25749 0.03269 -0.22649 -0.07731 42 4ZZ 0.00175 -0.27564 -0.00193 0.01383 0.48605 43 4XY -0.24624 0.00000 0.23743 0.03501 -0.00001 44 4XZ -0.37335 -0.00001 0.42531 0.05125 0.00024 45 4YZ 0.04543 0.00042 -0.05003 0.41567 -0.01244 46 8 B 1S 0.00000 0.08794 0.00000 -0.00001 0.00348 47 2S 0.00000 0.46559 0.00000 -0.00001 -0.76177 48 2PX 0.07433 0.00015 -0.01250 -0.00151 0.00003 49 2PY -0.00930 -0.00761 0.00151 -0.01250 -0.00150 50 2PZ -0.00020 0.39784 0.00004 -0.00026 0.07812 51 3S 0.00000 -2.99148 -0.00001 0.00015 1.62302 52 3PX -0.10754 0.00029 -0.58152 -0.07003 -0.00021 53 3PY 0.01345 -0.01498 0.07002 -0.58142 0.01113 54 3PZ 0.00030 0.78108 0.00155 -0.01114 -0.58227 55 4XX -0.03467 -0.02016 -0.03711 0.25644 -0.34324 56 4YY 0.03737 -0.02020 0.03928 -0.27195 -0.34281 57 4ZZ -0.00270 -0.02553 -0.00217 0.01551 0.87951 58 4XY 0.25765 0.00000 0.28694 0.04227 -0.00001 59 4XZ 0.57246 0.00000 0.47820 0.05763 0.00051 60 4YZ -0.07024 0.00015 -0.05615 0.46658 -0.02701 36 37 38 39 40 V V V V V Eigenvalues -- 1.76070 1.76070 2.00515 2.08658 2.18092 1 1 H 1S 0.74031 -0.04893 0.00000 0.00000 0.02905 2 2S -0.16560 0.01095 0.00000 0.00000 0.12034 3 3PX 0.01200 0.20788 0.00130 0.57814 0.00629 4 3PY 0.20621 -0.01189 0.00001 0.00483 -0.02146 5 3PZ -0.04825 0.00315 0.00000 -0.00012 -0.09225 6 2 H 1S -0.41253 -0.61666 0.00000 0.00000 -0.01173 7 2S 0.09228 0.13794 0.00000 0.00000 -0.04856 8 3PX 0.01075 0.20600 -0.00066 -0.29325 0.01768 9 3PY 0.20654 -0.01394 0.00112 0.49818 -0.04924 10 3PZ 0.03303 0.04313 0.00002 0.00964 0.03612 11 3 H 1S -0.32778 0.66559 0.00000 0.00000 -0.01733 12 2S 0.07332 -0.14889 0.00000 0.00000 -0.07176 13 3PX 0.01302 0.20580 -0.00064 -0.28490 -0.00991 14 3PY 0.20682 -0.00994 -0.00113 -0.50301 -0.04674 15 3PZ 0.02706 -0.04719 -0.00002 -0.00952 0.05388 16 4 H 1S 0.05798 -0.00383 0.00000 0.00000 0.70705 17 2S -0.02615 0.00173 0.00000 0.00000 -0.06415 18 3PX 0.00209 0.02868 0.58642 -0.00132 0.02793 19 3PY -0.02141 0.00166 0.00490 -0.00001 -0.39507 20 3PZ 0.08257 -0.00546 -0.00012 0.00000 0.02077 21 5 H 1S -0.02567 0.05213 0.00000 0.00000 -0.42169 22 2S 0.01157 -0.02351 0.00000 0.00000 0.03825 23 3PX 0.02034 -0.00923 -0.28897 0.00065 0.11655 24 3PY 0.01882 0.01842 -0.51021 0.00115 -0.27165 25 3PZ -0.03639 0.07496 -0.00965 0.00002 -0.02214 26 6 H 1S -0.03231 -0.04829 0.00000 0.00000 -0.28537 27 2S 0.01457 0.02178 0.00000 0.00000 0.02589 28 3PX -0.02167 -0.00616 -0.29745 0.00067 -0.03392 29 3PY 0.01587 -0.02084 0.50531 -0.00114 -0.25628 30 3PZ -0.04593 -0.06952 0.00977 -0.00002 -0.01633 31 7 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PX -0.00102 -0.01768 0.00000 0.00000 0.02883 34 2PY -0.01767 0.00102 0.00000 0.00000 -0.24072 35 2PZ -0.00034 0.00003 0.00000 0.00000 -0.00461 36 3S 0.00000 0.00000 0.00000 0.00000 0.00002 37 3PX 0.00725 0.12557 0.00000 0.00000 -0.10272 38 3PY 0.12554 -0.00725 0.00000 0.00000 0.85758 39 3PZ 0.00239 -0.00018 0.00000 0.00000 0.01645 40 4XX 0.02471 -0.00206 0.00000 0.00000 0.53267 41 4YY -0.02426 0.00202 0.00000 0.00000 -0.51988 42 4ZZ -0.00046 0.00004 0.00000 0.00000 -0.01279 43 4XY 0.00237 0.02879 0.00000 0.00000 -0.05908 44 4XZ -0.00075 -0.01300 0.00000 0.00000 0.04413 45 4YZ -0.01409 0.00082 0.00000 0.00000 -0.39121 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00001 48 2PX -0.00744 -0.12888 0.00000 0.00000 0.00409 49 2PY -0.12886 0.00744 0.00000 0.00000 -0.03416 50 2PZ -0.00246 0.00019 0.00000 0.00000 -0.00065 51 3S 0.00001 0.00000 0.00000 0.00000 -0.00002 52 3PX -0.02277 -0.39442 0.00000 0.00000 0.03383 53 3PY -0.39435 0.02276 0.00000 0.00000 -0.28244 54 3PZ -0.00754 0.00058 0.00000 0.00000 -0.00541 55 4XX 0.63891 -0.05321 0.00000 0.00000 0.07334 56 4YY -0.62526 0.05216 0.00000 0.00000 -0.07849 57 4ZZ -0.01366 0.00104 0.00000 0.00000 0.00514 58 4XY 0.06143 0.74540 0.00000 0.00000 -0.00758 59 4XZ -0.02250 -0.39125 0.00000 0.00000 -0.01888 60 4YZ -0.41931 0.02428 0.00000 0.00000 0.15442 41 42 43 44 45 V V V V V Eigenvalues -- 2.18092 2.27028 2.27028 2.29435 2.44309 1 1 H 1S 0.00323 0.08969 -0.01686 0.06981 -0.08537 2 2S 0.01340 -0.28873 0.05429 -0.32748 0.30694 3 3PX -0.05509 0.02315 0.11716 -0.00022 0.15528 4 3PY -0.00285 -0.11691 0.02299 0.03101 0.03761 5 3PZ -0.01026 0.51383 -0.09662 0.16168 -0.41785 6 2 H 1S -0.02678 -0.03026 0.08612 0.06979 0.06935 7 2S -0.11091 0.09742 -0.27723 -0.32743 -0.24939 8 3PX -0.02973 0.02593 0.10898 -0.02934 -0.13001 9 3PY 0.00667 -0.11209 0.00863 -0.02040 0.26001 10 3PZ 0.08480 -0.17620 0.49560 0.16060 0.34523 11 3 H 1S 0.02355 -0.05947 -0.06926 0.06979 0.01599 12 2S 0.09752 0.19145 0.22294 -0.32742 -0.05754 13 3PX -0.03263 0.01707 0.11023 0.02975 0.21782 14 3PY -0.01788 -0.10730 0.03451 -0.01991 0.39386 15 3PZ -0.07477 -0.34415 -0.39783 0.16057 0.08603 16 4 H 1S 0.07870 -0.06483 0.01219 -0.07908 0.03920 17 2S -0.00714 0.24117 -0.04533 -0.14062 0.21772 18 3PX -0.22084 0.05188 0.26561 -0.00015 -0.13303 19 3PY -0.04584 -0.21258 0.04226 0.02578 -0.01995 20 3PZ 0.00236 0.52838 -0.09939 0.28380 0.29952 21 5 H 1S 0.57298 0.04299 0.05005 -0.07908 -0.00734 22 2S -0.05198 -0.15982 -0.18617 -0.14068 -0.04082 23 3PX -0.34341 0.01568 0.22300 0.02728 -0.18829 24 3PY 0.04240 -0.23814 0.08407 -0.02084 -0.33631 25 3PZ 0.02389 -0.35754 -0.40957 0.28279 -0.06257 26 6 H 1S -0.65168 0.02188 -0.06224 -0.07908 -0.03184 27 2S 0.05912 -0.08130 0.23151 -0.14067 -0.17692 28 3PX -0.35890 0.07050 0.21352 -0.02681 0.11913 29 3PY -0.10710 -0.25127 0.01171 -0.02129 -0.21887 30 3PZ -0.02803 -0.18443 0.51135 0.28282 -0.24786 31 7 N 1S 0.00000 -0.00001 0.00000 0.06445 0.00000 32 2S 0.00000 -0.00003 0.00000 0.27966 0.00002 33 2PX -0.24076 0.00927 0.04716 0.00003 0.01568 34 2PY -0.02883 -0.04714 0.00927 -0.00179 0.04460 35 2PZ -0.00046 -0.00091 0.00016 0.09329 0.00085 36 3S 0.00001 0.00019 0.00000 -1.53095 -0.00008 37 3PX 0.85774 -0.06189 -0.31476 -0.00059 0.19137 38 3PY 0.10271 0.31469 -0.06188 0.03062 0.54437 39 3PZ 0.00166 0.00626 -0.00107 -1.59769 0.01031 40 4XX 0.05006 -0.08383 0.01409 0.43255 -0.11058 41 4YY -0.04877 0.07257 -0.01211 0.43213 0.09995 42 4ZZ -0.00129 0.01124 -0.00197 -0.74583 0.01066 43 4XY 0.62219 0.01788 0.10301 0.00001 -0.05057 44 4XZ -0.36795 -0.06533 -0.33220 -0.00051 0.11219 45 4YZ -0.04679 0.33571 -0.06601 0.02607 0.32398 46 8 B 1S 0.00000 0.00001 0.00000 -0.09086 0.00000 47 2S 0.00000 -0.00002 0.00000 0.25098 -0.00003 48 2PX -0.03417 0.01700 0.08647 -0.00024 -0.04671 49 2PY -0.00409 -0.08646 0.01700 0.01237 -0.13286 50 2PZ -0.00006 -0.00158 0.00029 -0.64689 -0.00255 51 3S -0.00001 -0.00028 0.00001 2.00733 0.00007 52 3PX -0.28250 -0.05750 -0.29240 -0.00030 -0.14722 53 3PY -0.03383 0.29236 -0.05749 0.01536 -0.41880 54 3PZ -0.00054 0.00572 -0.00100 -0.80072 -0.00804 55 4XX 0.00703 -0.00077 0.00024 -0.42738 -0.13115 56 4YY -0.00754 0.00592 -0.00113 -0.42698 0.11709 57 4ZZ 0.00051 -0.00514 0.00089 0.67547 0.01405 58 4XY 0.08170 -0.00046 -0.00192 -0.00001 -0.06028 59 4XZ 0.15775 0.02978 0.15146 0.00047 0.14901 60 4YZ 0.01851 -0.15133 0.02976 -0.02439 0.42962 46 47 48 49 50 V V V V V Eigenvalues -- 2.44310 2.44799 2.69152 2.69152 2.72447 1 1 H 1S 0.03081 -0.06256 0.00285 -0.07664 0.02201 2 2S -0.11076 0.03327 -0.01411 0.37957 -0.03573 3 3PX 0.43149 0.00181 0.71232 0.02851 -0.00028 4 3PY -0.00951 -0.20404 0.01469 -0.23493 0.03520 5 3PZ 0.15070 0.56590 -0.01229 0.32681 0.07918 6 2 H 1S 0.05853 -0.06258 0.06495 0.04079 0.02202 7 2S -0.21043 0.03335 -0.32166 -0.20200 -0.03575 8 3PX 0.19461 0.16672 0.02505 -0.41125 -0.03163 9 3PY -0.29765 0.08701 -0.41968 0.46182 -0.02010 10 3PZ 0.28119 0.57131 -0.28881 -0.16733 0.07812 11 3 H 1S -0.08933 -0.06258 -0.06780 0.03585 0.02202 12 2S 0.32119 0.03334 0.33577 -0.17756 -0.03575 13 3PX 0.06550 -0.16792 -0.01184 0.40365 0.03199 14 3PY 0.06413 0.08421 0.38409 0.49852 -0.01958 15 3PZ -0.43686 0.57139 0.30044 -0.14560 0.07810 16 4 H 1S -0.01415 0.05076 -0.00006 0.00152 0.00276 17 2S -0.07857 -0.04814 0.00921 -0.24775 0.18840 18 3PX -0.36931 0.00019 0.22389 0.00932 -0.00248 19 3PY 0.00372 -0.02232 0.00643 -0.12265 0.28300 20 3PZ -0.10800 0.01079 0.00525 -0.14256 -0.58058 21 5 H 1S 0.04101 0.05078 0.00134 -0.00071 0.00276 22 2S 0.22786 -0.04808 -0.21916 0.11589 0.18841 23 3PX -0.04593 -0.01922 -0.04497 0.14869 0.23635 24 3PY -0.05947 0.01074 0.14817 0.14219 -0.12273 25 3PZ 0.31266 0.01151 -0.12121 0.06828 -0.58841 26 6 H 1S -0.02687 0.05078 -0.00129 -0.00081 0.00276 27 2S -0.14928 -0.04807 0.20995 0.13184 0.18840 28 3PX -0.16000 0.01905 -0.03111 -0.15374 -0.23451 29 3PY 0.25789 0.01105 -0.15886 0.12824 -0.12666 30 3PZ -0.20059 0.01151 0.11581 0.07715 -0.58832 31 7 N 1S 0.00000 0.01394 0.00000 0.00000 0.02850 32 2S -0.00001 0.05335 0.00000 0.00000 -0.05449 33 2PX 0.04460 0.00001 -0.11924 -0.00344 0.00000 34 2PY -0.01567 -0.00068 0.00344 -0.11922 0.00028 35 2PZ -0.00032 0.03548 0.00011 -0.00228 -0.01479 36 3S 0.00003 -0.35609 -0.00001 0.00001 -0.37280 37 3PX 0.54448 -0.00003 -0.21913 -0.00632 0.00025 38 3PY -0.19133 0.00128 0.00631 -0.21909 -0.01322 39 3PZ -0.00385 -0.07231 0.00021 -0.00421 0.69091 40 4XX 0.04223 -0.05693 -0.00708 0.13089 0.38592 41 4YY -0.03827 -0.05685 0.00701 -0.12927 0.38555 42 4ZZ -0.00397 0.26533 0.00007 -0.00162 -0.61772 43 4XY -0.13394 0.00000 0.15204 0.00816 0.00001 44 4XZ 0.31924 0.00013 -0.04512 -0.00128 -0.00042 45 4YZ -0.11388 -0.00717 0.00148 -0.05088 0.02216 46 8 B 1S 0.00000 -0.00129 0.00000 0.00000 0.01070 47 2S 0.00001 -0.23590 0.00000 0.00000 -0.23147 48 2PX -0.13289 -0.00002 -0.09990 -0.00288 0.00000 49 2PY 0.04670 0.00124 0.00288 -0.09988 -0.00007 50 2PZ 0.00095 -0.06356 0.00009 -0.00191 0.00380 51 3S -0.00002 0.31272 0.00000 0.00001 -0.18532 52 3PX -0.41887 -0.00015 -0.37469 -0.01080 0.00003 53 3PY 0.14720 0.00818 0.01080 -0.37462 -0.00138 54 3PZ 0.00299 -0.42399 0.00034 -0.00717 0.07138 55 4XX 0.05013 0.20807 0.02060 -0.38733 0.07658 56 4YY -0.04488 0.20780 -0.02129 0.40167 0.07666 57 4ZZ -0.00525 -0.38854 0.00069 -0.01434 0.21742 58 4XY -0.15977 0.00001 -0.43879 -0.02402 0.00000 59 4XZ 0.42400 -0.00026 -0.44555 -0.01290 0.00006 60 4YZ -0.15101 0.01311 0.01229 -0.42818 -0.00312 51 52 53 54 55 V V V V V Eigenvalues -- 2.90641 2.90642 3.04019 3.16338 3.21877 1 1 H 1S 0.00020 -0.02864 -0.21701 0.07917 -0.45881 2 2S 0.00000 0.00025 -0.37766 0.11750 -0.38900 3 3PX -0.07923 -0.00130 -0.00542 0.00188 0.02848 4 3PY -0.00131 0.09476 0.65424 -0.22576 0.81677 5 3PZ -0.00132 0.19447 0.21359 -0.04462 0.17444 6 2 H 1S -0.02490 0.01415 -0.21701 0.07919 0.45485 7 2S 0.00022 -0.00012 -0.37765 0.11751 0.38564 8 3PX -0.09358 0.00695 -0.56720 0.19528 0.68192 9 3PY -0.01289 0.08586 -0.33765 0.11569 0.44629 10 3PZ 0.16729 -0.09354 0.19481 -0.03816 -0.14915 11 3 H 1S 0.02471 0.01449 -0.21701 0.07918 0.00396 12 2S -0.00021 -0.00013 -0.37765 0.11751 0.00336 13 3PX -0.09373 -0.00971 0.57284 -0.19719 0.02905 14 3PY 0.01014 0.08588 -0.32813 0.11241 0.06567 15 3PZ -0.16595 -0.09583 0.19457 -0.03807 -0.00012 16 4 H 1S 0.00010 -0.01461 -0.11134 -0.38381 -0.40892 17 2S -0.00071 0.10356 -0.11778 -0.47548 -0.27341 18 3PX 0.74281 0.00447 0.00174 0.00517 0.06663 19 3PY 0.00575 0.06633 -0.21020 -0.62519 -0.48567 20 3PZ 0.00285 -0.43527 -0.07439 -0.25432 -0.13091 21 5 H 1S 0.01261 0.00739 -0.11132 -0.38379 0.00355 22 2S -0.08934 -0.05240 -0.11778 -0.47546 0.00238 23 3PX 0.14184 -0.34118 -0.18414 -0.54823 0.06620 24 3PY 0.34442 -0.54724 0.10558 0.31498 0.10826 25 3PZ 0.38309 0.21054 -0.06828 -0.23613 0.00310 26 6 H 1S -0.01271 0.00722 -0.11133 -0.38378 0.40541 27 2S 0.09005 -0.05117 -0.11778 -0.47546 0.27107 28 3PX 0.14257 0.35235 0.18232 0.54279 -0.45004 29 3PY -0.33452 -0.54613 0.10864 0.32408 -0.19261 30 3PZ -0.38601 0.20510 -0.06835 -0.23635 0.11704 31 7 N 1S 0.00000 0.00000 -0.08176 -0.18226 0.00000 32 2S 0.00000 0.00000 0.29029 0.76773 -0.00002 33 2PX 0.07970 0.00121 -0.00002 -0.00014 -0.19660 34 2PY 0.00121 -0.07968 0.00101 0.00711 -0.35329 35 2PZ -0.00001 -0.00152 -0.05328 -0.37242 -0.00667 36 3S 0.00000 0.00001 0.68362 1.61392 -0.00005 37 3PX -0.32725 -0.00499 0.00000 -0.00024 -0.25752 38 3PY -0.00499 0.32718 0.00024 0.01242 -0.46276 39 3PZ 0.00002 0.00625 -0.01291 -0.65039 -0.00874 40 4XX -0.00587 -0.63618 -0.13536 -0.01361 -0.25078 41 4YY 0.00595 0.65505 -0.13533 -0.01391 0.23804 42 4ZZ -0.00008 -0.01887 -0.10741 -0.90084 0.01277 43 4XY 0.72343 -0.00758 0.00000 0.00000 -0.17478 44 4XZ 0.59083 0.00891 0.00001 -0.00037 0.21171 45 4YZ 0.00866 -0.56241 -0.00061 0.01961 0.39157 46 8 B 1S 0.00000 0.00000 -0.10254 0.02803 0.00000 47 2S 0.00000 -0.00001 0.85798 -0.44518 0.00000 48 2PX -0.15494 -0.00236 0.00012 -0.00009 0.39737 49 2PY -0.00236 0.15491 -0.00638 0.00480 0.71404 50 2PZ 0.00001 0.00297 0.33345 -0.24981 0.01352 51 3S 0.00000 0.00001 0.57836 0.08862 0.00000 52 3PX 0.11831 0.00180 0.00005 -0.00008 0.15574 53 3PY 0.00180 -0.11829 -0.00286 0.00440 0.27986 54 3PZ -0.00001 -0.00227 0.14950 -0.22992 0.00530 55 4XX -0.00072 -0.08283 0.21134 -0.09549 -0.58459 56 4YY 0.00074 0.08782 0.21105 -0.09526 0.57260 57 4ZZ -0.00002 -0.00499 -0.61224 0.48138 0.01199 58 4XY 0.09273 -0.00104 0.00001 -0.00001 -0.40174 59 4XZ 0.15309 0.00232 -0.00035 0.00025 0.19245 60 4YZ 0.00229 -0.14935 0.01820 -0.01274 0.37199 56 57 58 59 60 V V V V V Eigenvalues -- 3.21877 3.40167 3.40167 3.63707 4.11335 1 1 H 1S 0.26032 -0.30097 -0.03486 0.27306 0.01564 2 2S 0.22071 -0.25080 -0.02905 -0.29963 0.28275 3 3PX 0.06599 -0.01565 0.09967 0.00206 -0.00011 4 3PY -0.46273 0.49059 0.05767 -0.24855 0.01330 5 3PZ -0.09899 0.22046 0.02551 -0.06623 0.00793 6 2 H 1S 0.26718 0.12030 0.27807 0.27306 0.01564 7 2S 0.22653 0.10024 0.23171 -0.29964 0.28275 8 3PX 0.44260 0.12349 0.41425 0.21524 -0.01159 9 3PY 0.19076 0.18164 0.20109 0.12784 -0.00697 10 3PZ -0.08900 -0.08093 -0.19132 -0.05910 0.00755 11 3 H 1S -0.52750 0.18067 -0.24322 0.27306 0.01564 12 2S -0.44724 0.15055 -0.20267 -0.29964 0.28275 13 3PX 0.82039 -0.21865 0.37764 -0.21737 0.01170 14 3PY -0.46732 0.21918 -0.14797 0.12423 -0.00677 15 3PZ 0.17335 -0.12243 0.16760 -0.05902 0.00755 16 4 H 1S 0.23201 0.94509 0.10946 0.07982 0.41595 17 2S 0.15513 0.59398 0.06880 -0.11598 -0.23888 18 3PX 0.10804 -0.00425 -0.03241 -0.00076 -0.00431 19 3PY 0.27678 0.95621 0.11048 0.08934 0.52086 20 3PZ 0.07424 0.41232 0.04776 -0.04916 0.17662 21 5 H 1S -0.47016 -0.56736 0.76376 0.07984 0.41597 22 2S -0.31436 -0.35658 0.48001 -0.11597 -0.23888 23 3PX -0.48844 -0.51616 0.66864 0.07690 0.45617 24 3PY 0.28028 0.26746 -0.40631 -0.04258 -0.26142 25 3PZ -0.13427 -0.23124 0.31041 -0.05170 0.16149 26 6 H 1S 0.23813 -0.37776 -0.87322 0.07984 0.41597 27 2S 0.15922 -0.23742 -0.54881 -0.11597 -0.23888 28 3PX -0.18972 0.34676 0.76104 -0.07620 -0.45168 29 3PY -0.23990 0.17332 0.46946 -0.04385 -0.26900 30 3PZ 0.06629 -0.15431 -0.35536 -0.05167 0.16167 31 7 N 1S 0.00000 0.00000 0.00000 -0.09118 -0.46568 32 2S 0.00001 0.00002 0.00000 0.06492 0.63568 33 2PX -0.35335 -0.08794 0.70761 0.00003 0.00008 34 2PY 0.19657 0.70747 0.08793 -0.00140 -0.00411 35 2PZ 0.00389 0.01356 0.00142 0.07309 0.21455 36 3S 0.00001 0.00003 0.00000 0.56365 3.47878 37 3PX -0.46284 -0.11727 0.94355 0.00006 0.00023 38 3PY 0.25748 0.94338 0.11725 -0.00288 -0.01189 39 3PZ 0.00509 0.01808 0.00190 0.14941 0.62118 40 4XX 0.14820 0.80582 0.07928 -0.36791 -1.89600 41 4YY -0.14079 -0.78230 -0.07680 -0.36779 -1.89582 42 4ZZ -0.00742 -0.02353 -0.00248 -0.08627 -1.41107 43 4XY -0.29715 -0.09395 0.94360 0.00000 0.00000 44 4XZ 0.38057 0.08486 -0.68199 0.00012 0.00020 45 4YZ -0.21791 -0.71711 -0.08903 -0.00622 -0.01071 46 8 B 1S 0.00000 0.00000 0.00000 -0.47230 0.09990 47 2S 0.00000 0.00004 0.00000 3.87386 -0.62759 48 2PX 0.71417 -0.05152 0.41454 0.00000 0.00004 49 2PY -0.39729 0.41447 0.05151 0.00006 -0.00226 50 2PZ -0.00786 0.00795 0.00083 -0.00315 0.11812 51 3S 0.00000 0.00001 0.00000 1.11233 -1.68988 52 3PX 0.27991 -0.01246 0.10030 0.00002 0.00016 53 3PY -0.15571 0.10029 0.01246 -0.00084 -0.00846 54 3PZ -0.00308 0.00192 0.00020 0.04375 0.44219 55 4XX 0.34500 -0.43784 -0.04320 -2.28450 0.39154 56 4YY -0.33803 0.43143 0.04252 -2.28442 0.39156 57 4ZZ -0.00697 0.00635 0.00067 -2.04115 0.46038 58 4XY -0.68200 0.05052 -0.50901 0.00000 0.00000 59 4XZ 0.34606 -0.02209 0.17729 0.00010 0.00003 60 4YZ -0.20707 0.19650 0.02436 -0.00538 -0.00152 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.20651 2 2S 0.22935 0.25788 3 3PX 0.00005 0.00005 0.00006 4 3PY -0.00612 -0.00640 0.00000 0.00024 5 3PZ -0.00326 -0.00357 0.00000 0.00010 0.00007 6 2 H 1S -0.01645 -0.03128 -0.00257 -0.00164 0.00090 7 2S -0.03127 -0.04682 -0.00301 -0.00116 0.00129 8 3PX 0.00007 -0.00058 -0.00003 -0.00010 0.00001 9 3PY 0.00302 0.00314 -0.00005 -0.00012 -0.00005 10 3PZ 0.00099 0.00138 0.00005 0.00001 -0.00001 11 3 H 1S -0.01645 -0.03128 0.00260 -0.00160 0.00090 12 2S -0.03127 -0.04682 0.00303 -0.00111 0.00129 13 3PX -0.00012 0.00052 -0.00003 0.00011 -0.00001 14 3PY 0.00302 0.00315 0.00005 -0.00012 -0.00005 15 3PZ 0.00099 0.00138 -0.00005 0.00001 -0.00001 16 4 H 1S 0.02518 0.03577 0.00000 -0.00039 -0.00012 17 2S 0.04206 0.05154 0.00001 -0.00092 -0.00027 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00013 0.00062 0.00000 0.00000 0.00001 20 3PZ -0.00250 -0.00327 0.00000 0.00002 -0.00004 21 5 H 1S -0.01226 -0.01155 0.00019 0.00034 0.00039 22 2S -0.00544 -0.00603 0.00041 0.00003 0.00051 23 3PX -0.00040 -0.00022 0.00000 0.00001 0.00001 24 3PY -0.00021 -0.00048 0.00000 0.00000 0.00000 25 3PZ -0.00026 -0.00075 -0.00003 -0.00003 -0.00009 26 6 H 1S -0.01226 -0.01155 -0.00019 0.00034 0.00039 27 2S -0.00544 -0.00603 -0.00041 0.00002 0.00051 28 3PX 0.00040 0.00023 0.00000 -0.00001 -0.00001 29 3PY -0.00020 -0.00048 0.00000 0.00000 0.00000 30 3PZ -0.00026 -0.00075 0.00003 -0.00003 -0.00009 31 7 N 1S 0.00816 0.00975 0.00000 0.00009 0.00053 32 2S -0.02125 -0.02469 0.00000 -0.00006 -0.00102 33 2PX 0.00015 0.00020 0.00012 0.00000 0.00000 34 2PY -0.01859 -0.02557 0.00000 0.00038 0.00018 35 2PZ -0.02730 -0.05359 0.00001 -0.00094 -0.00272 36 3S -0.04546 -0.05224 -0.00001 0.00083 -0.00132 37 3PX 0.00001 0.00003 0.00021 0.00000 0.00000 38 3PY -0.00206 -0.00432 0.00000 0.00005 -0.00004 39 3PZ -0.02125 -0.03806 0.00000 -0.00045 -0.00177 40 4XX -0.00303 -0.00350 0.00000 0.00010 0.00006 41 4YY 0.00173 0.00228 0.00000 0.00000 -0.00001 42 4ZZ 0.00362 0.00371 0.00000 -0.00015 0.00000 43 4XY -0.00004 -0.00005 -0.00005 0.00000 0.00000 44 4XZ -0.00006 -0.00008 0.00014 0.00000 0.00000 45 4YZ 0.00780 0.00932 0.00000 -0.00015 -0.00014 46 8 B 1S -0.06004 -0.04276 -0.00002 0.00296 0.00074 47 2S 0.09404 0.08606 0.00005 -0.00561 -0.00140 48 2PX -0.00170 -0.00198 0.00415 0.00007 0.00003 49 2PY 0.20448 0.23886 0.00007 -0.00412 -0.00386 50 2PZ 0.05292 0.06158 0.00001 -0.00171 0.00071 51 3S 0.06893 0.06382 0.00003 -0.00384 -0.00076 52 3PX -0.00071 -0.00083 0.00170 0.00003 0.00001 53 3PY 0.08521 0.09972 0.00003 -0.00172 -0.00159 54 3PZ 0.01294 0.01480 0.00000 -0.00047 0.00009 55 4XX -0.00725 -0.00881 0.00000 0.00008 0.00026 56 4YY 0.01553 0.01783 0.00000 -0.00038 -0.00017 57 4ZZ -0.00630 -0.00747 0.00000 0.00020 -0.00012 58 4XY -0.00022 -0.00026 -0.00027 0.00000 0.00000 59 4XZ -0.00003 -0.00003 0.00005 0.00000 0.00000 60 4YZ 0.00343 0.00407 0.00000 -0.00007 -0.00005 6 7 8 9 10 6 2 H 1S 0.20651 7 2S 0.22935 0.25788 8 3PX 0.00533 0.00557 0.00020 9 3PY 0.00320 0.00334 0.00008 0.00011 10 3PZ -0.00308 -0.00338 -0.00008 -0.00005 0.00007 11 3 H 1S -0.01645 -0.03128 0.00269 -0.00143 0.00090 12 2S -0.03128 -0.04683 0.00249 -0.00206 0.00127 13 3PX -0.00267 -0.00245 -0.00017 -0.00003 0.00003 14 3PY -0.00148 -0.00211 0.00002 0.00001 0.00004 15 3PZ 0.00091 0.00128 -0.00003 0.00004 0.00000 16 4 H 1S -0.01226 -0.01155 -0.00040 -0.00002 0.00038 17 2S -0.00544 -0.00603 -0.00024 0.00033 0.00051 18 3PX 0.00039 0.00054 0.00001 0.00000 0.00000 19 3PY -0.00023 0.00008 0.00000 -0.00001 0.00001 20 3PZ -0.00027 -0.00074 0.00004 -0.00001 -0.00009 21 5 H 1S -0.01226 -0.01155 -0.00021 -0.00035 0.00037 22 2S -0.00544 -0.00603 0.00018 -0.00038 0.00050 23 3PX -0.00002 0.00032 0.00000 0.00000 0.00001 24 3PY 0.00046 0.00046 0.00001 0.00000 0.00000 25 3PZ -0.00025 -0.00073 0.00001 0.00004 -0.00008 26 6 H 1S 0.02518 0.03577 0.00034 0.00020 -0.00011 27 2S 0.04206 0.05154 0.00080 0.00047 -0.00024 28 3PX -0.00008 -0.00049 0.00000 0.00000 -0.00001 29 3PY 0.00000 -0.00022 0.00000 0.00000 0.00000 30 3PZ -0.00250 -0.00328 -0.00001 -0.00001 -0.00004 31 7 N 1S 0.00816 0.00975 -0.00009 -0.00006 0.00052 32 2S -0.02125 -0.02469 0.00007 0.00006 -0.00102 33 2PX 0.01646 0.02289 0.00030 0.00011 -0.00011 34 2PY 0.01021 0.01450 0.00009 0.00017 -0.00001 35 2PZ -0.02676 -0.05283 0.00086 0.00056 -0.00269 36 3S -0.04546 -0.05224 -0.00069 -0.00038 -0.00134 37 3PX 0.00212 0.00433 0.00008 -0.00008 0.00006 38 3PY 0.00165 0.00329 -0.00008 0.00016 0.00007 39 3PZ -0.02118 -0.03792 0.00042 0.00028 -0.00175 40 4XX 0.00070 0.00101 0.00000 -0.00004 0.00000 41 4YY -0.00160 -0.00178 -0.00008 -0.00001 0.00004 42 4ZZ 0.00323 0.00325 0.00012 0.00008 0.00001 43 4XY 0.00266 0.00322 0.00004 0.00005 -0.00004 44 4XZ -0.00671 -0.00799 -0.00008 -0.00013 0.00011 45 4YZ -0.00409 -0.00485 -0.00013 0.00006 0.00007 46 8 B 1S -0.06004 -0.04276 -0.00256 -0.00152 0.00065 47 2S 0.09404 0.08606 0.00486 0.00288 -0.00123 48 2PX -0.17705 -0.20682 -0.00207 -0.00372 0.00317 49 2PY -0.10513 -0.12280 -0.00368 0.00194 0.00193 50 2PZ 0.04706 0.05473 0.00132 0.00084 0.00086 51 3S 0.06893 0.06383 0.00332 0.00197 -0.00065 52 3PX -0.07363 -0.08617 -0.00086 -0.00154 0.00131 53 3PY -0.04355 -0.05095 -0.00152 0.00079 0.00080 54 3PZ 0.01051 0.01195 0.00035 0.00024 0.00014 55 4XX 0.00975 0.01107 0.00033 -0.00004 -0.00005 56 4YY -0.00131 -0.00186 -0.00007 0.00019 0.00015 57 4ZZ -0.00645 -0.00765 -0.00017 -0.00010 -0.00012 58 4XY 0.01160 0.01357 0.00014 0.00024 -0.00021 59 4XZ -0.00233 -0.00278 -0.00003 -0.00005 0.00004 60 4YZ -0.00139 -0.00166 -0.00005 0.00003 0.00003 11 12 13 14 15 11 3 H 1S 0.20651 12 2S 0.22935 0.25788 13 3PX -0.00538 -0.00562 0.00020 14 3PY 0.00311 0.00325 -0.00008 0.00011 15 3PZ -0.00308 -0.00338 0.00008 -0.00005 0.00007 16 4 H 1S -0.01226 -0.01155 0.00040 -0.00001 0.00038 17 2S -0.00544 -0.00603 0.00023 0.00033 0.00051 18 3PX -0.00038 -0.00054 0.00001 0.00000 0.00000 19 3PY -0.00024 0.00007 0.00000 -0.00001 0.00001 20 3PZ -0.00027 -0.00074 -0.00004 -0.00001 -0.00009 21 5 H 1S 0.02518 0.03577 -0.00034 0.00020 -0.00011 22 2S 0.04206 0.05154 -0.00081 0.00046 -0.00024 23 3PX 0.00007 0.00049 0.00000 0.00000 0.00001 24 3PY 0.00000 -0.00021 0.00000 0.00000 0.00000 25 3PZ -0.00250 -0.00328 0.00001 -0.00001 -0.00004 26 6 H 1S -0.01226 -0.01155 0.00021 -0.00035 0.00037 27 2S -0.00544 -0.00603 -0.00017 -0.00039 0.00050 28 3PX 0.00001 -0.00032 0.00000 0.00000 -0.00001 29 3PY 0.00046 0.00045 -0.00001 0.00000 0.00000 30 3PZ -0.00025 -0.00073 -0.00001 0.00004 -0.00008 31 7 N 1S 0.00816 0.00975 0.00009 -0.00006 0.00052 32 2S -0.02125 -0.02469 -0.00007 0.00006 -0.00102 33 2PX -0.01664 -0.02315 0.00030 -0.00011 0.00010 34 2PY 0.00993 0.01411 -0.00009 0.00017 -0.00001 35 2PZ -0.02675 -0.05283 -0.00087 0.00055 -0.00269 36 3S -0.04546 -0.05224 0.00070 -0.00037 -0.00134 37 3PX -0.00215 -0.00440 0.00008 0.00008 -0.00006 38 3PY 0.00162 0.00321 0.00008 0.00016 0.00007 39 3PZ -0.02118 -0.03792 -0.00042 0.00028 -0.00175 40 4XX 0.00078 0.00111 0.00000 -0.00004 0.00000 41 4YY -0.00168 -0.00187 0.00008 -0.00001 0.00004 42 4ZZ 0.00322 0.00325 -0.00012 0.00007 0.00001 43 4XY -0.00262 -0.00317 0.00003 -0.00005 0.00004 44 4XZ 0.00677 0.00807 -0.00009 0.00013 -0.00011 45 4YZ -0.00397 -0.00472 0.00013 0.00006 0.00007 46 8 B 1S -0.06004 -0.04276 0.00259 -0.00148 0.00065 47 2S 0.09404 0.08606 -0.00491 0.00280 -0.00123 48 2PX 0.17880 0.20886 -0.00219 0.00365 -0.00320 49 2PY -0.10216 -0.11933 0.00362 0.00206 0.00188 50 2PZ 0.04698 0.05465 -0.00134 0.00082 0.00087 51 3S 0.06893 0.06383 -0.00336 0.00191 -0.00065 52 3PX 0.07435 0.08701 -0.00092 0.00151 -0.00132 53 3PY -0.04231 -0.04951 0.00149 0.00084 0.00078 54 3PZ 0.01048 0.01191 -0.00035 0.00023 0.00014 55 4XX 0.01009 0.01146 -0.00033 -0.00004 -0.00006 56 4YY -0.00164 -0.00225 0.00007 0.00018 0.00016 57 4ZZ -0.00645 -0.00766 0.00017 -0.00009 -0.00012 58 4XY -0.01138 -0.01331 0.00014 -0.00024 0.00020 59 4XZ 0.00234 0.00279 -0.00003 0.00004 -0.00004 60 4YZ -0.00134 -0.00161 0.00005 0.00003 0.00003 16 17 18 19 20 16 4 H 1S 0.20931 17 2S 0.10667 0.06748 18 3PX -0.00009 -0.00004 0.00030 19 3PY 0.01137 0.00425 -0.00001 0.00095 20 3PZ 0.00306 0.00016 0.00000 0.00016 0.00049 21 5 H 1S -0.02913 -0.03427 -0.00601 0.00351 -0.00201 22 2S -0.03427 -0.01879 -0.00347 -0.00030 -0.00249 23 3PX 0.00012 -0.00198 -0.00010 0.00050 -0.00007 24 3PY -0.00689 -0.00281 0.00024 -0.00051 -0.00012 25 3PZ -0.00221 -0.00254 -0.00013 -0.00004 0.00034 26 6 H 1S -0.02913 -0.03427 0.00595 0.00361 -0.00202 27 2S -0.03427 -0.01879 0.00347 -0.00024 -0.00249 28 3PX 0.00000 0.00203 -0.00009 -0.00049 0.00008 29 3PY -0.00689 -0.00278 -0.00023 -0.00052 -0.00012 30 3PZ -0.00221 -0.00254 0.00013 -0.00004 0.00034 31 7 N 1S -0.05040 0.00128 0.00006 -0.00720 -0.00357 32 2S 0.10508 -0.00622 -0.00012 0.01463 0.00762 33 2PX 0.00231 0.00133 0.01229 0.00018 0.00006 34 2PY -0.27873 -0.16156 0.00018 -0.00911 -0.00658 35 2PZ -0.10593 -0.07696 0.00008 -0.00981 0.01299 36 3S 0.09447 -0.02107 -0.00011 0.01387 0.01028 37 3PX 0.00116 0.00066 0.00624 0.00009 0.00003 38 3PY -0.14064 -0.08057 0.00009 -0.00462 -0.00346 39 3PZ -0.06207 -0.04965 0.00005 -0.00555 0.00875 40 4XX -0.00982 -0.00477 0.00000 -0.00055 -0.00026 41 4YY 0.00484 0.00419 0.00001 -0.00008 0.00002 42 4ZZ -0.00126 0.00119 0.00000 -0.00024 -0.00024 43 4XY -0.00014 -0.00008 0.00038 0.00000 0.00000 44 4XZ -0.00011 -0.00007 -0.00052 -0.00001 0.00000 45 4YZ 0.01291 0.00830 -0.00001 0.00040 0.00020 46 8 B 1S 0.00608 0.00089 -0.00001 0.00068 -0.00055 47 2S -0.00795 0.00523 0.00001 -0.00061 0.00111 48 2PX -0.00019 -0.00030 -0.00013 0.00000 0.00002 49 2PY 0.02327 0.03691 0.00000 -0.00004 -0.00219 50 2PZ 0.01806 0.03336 -0.00001 0.00087 -0.00636 51 3S -0.01426 0.00647 0.00001 -0.00179 -0.00052 52 3PX -0.00018 -0.00018 -0.00059 -0.00001 0.00001 53 3PY 0.02167 0.02235 -0.00001 0.00038 -0.00066 54 3PZ 0.00879 0.00761 -0.00001 0.00082 -0.00110 55 4XX -0.00143 -0.00042 0.00000 -0.00001 -0.00034 56 4YY 0.00311 0.00485 0.00000 0.00005 -0.00055 57 4ZZ -0.00008 -0.00415 0.00000 0.00017 0.00094 58 4XY -0.00004 -0.00005 0.00007 0.00000 0.00000 59 4XZ -0.00004 -0.00003 -0.00020 0.00000 0.00000 60 4YZ 0.00486 0.00329 0.00000 0.00015 0.00004 21 22 23 24 25 21 5 H 1S 0.20931 22 2S 0.10667 0.06748 23 3PX 0.00995 0.00370 0.00079 24 3PY -0.00568 -0.00210 -0.00028 0.00046 25 3PZ 0.00274 0.00003 0.00013 -0.00008 0.00048 26 6 H 1S -0.02913 -0.03427 0.00601 0.00350 -0.00202 27 2S -0.03427 -0.01879 0.00143 0.00322 -0.00242 28 3PX -0.00607 -0.00149 -0.00073 0.00012 -0.00004 29 3PY 0.00340 0.00320 -0.00014 0.00011 0.00012 30 3PZ -0.00202 -0.00242 0.00004 0.00012 0.00034 31 7 N 1S -0.05040 0.00128 -0.00633 0.00365 -0.00336 32 2S 0.10508 -0.00622 0.01286 -0.00742 0.00720 33 2PX -0.24431 -0.14188 -0.00415 0.00941 -0.00517 34 2PY 0.14022 0.08172 0.00946 0.00688 0.00290 35 2PZ -0.09783 -0.07226 -0.00798 0.00450 0.01345 36 3S 0.09448 -0.02107 0.01224 -0.00712 0.00988 37 3PX -0.12342 -0.07094 -0.00211 0.00478 -0.00269 38 3PY 0.07100 0.04107 0.00482 0.00349 0.00147 39 3PZ -0.05797 -0.04730 -0.00451 0.00250 0.00900 40 4XX 0.00161 0.00223 -0.00002 0.00033 -0.00003 41 4YY -0.00595 -0.00239 -0.00050 -0.00001 -0.00018 42 4ZZ -0.00190 0.00078 -0.00024 0.00012 -0.00024 43 4XY -0.00768 -0.00471 -0.00012 0.00030 -0.00013 44 4XZ 0.01096 0.00707 0.00017 -0.00039 0.00015 45 4YZ -0.00638 -0.00412 -0.00040 -0.00030 -0.00009 46 8 B 1S 0.00608 0.00089 0.00058 -0.00032 -0.00057 47 2S -0.00794 0.00523 -0.00051 0.00027 0.00113 48 2PX 0.02056 0.03268 -0.00008 0.00001 -0.00201 49 2PY -0.01197 -0.01912 -0.00004 -0.00013 0.00126 50 2PZ 0.01738 0.03228 0.00065 -0.00025 -0.00631 51 3S -0.01426 0.00647 -0.00156 0.00089 -0.00047 52 3PX 0.01900 0.01957 0.00014 -0.00040 -0.00061 53 3PY -0.01091 -0.01122 -0.00043 -0.00035 0.00035 54 3PZ 0.00816 0.00696 0.00068 -0.00038 -0.00110 55 4XX 0.00213 0.00365 0.00005 0.00003 -0.00050 56 4YY -0.00021 0.00094 -0.00002 -0.00003 -0.00039 57 4ZZ -0.00032 -0.00430 0.00015 -0.00011 0.00093 58 4XY -0.00241 -0.00271 -0.00001 0.00004 0.00010 59 4XZ 0.00412 0.00263 0.00007 -0.00015 0.00006 60 4YZ -0.00236 -0.00141 -0.00015 -0.00011 -0.00007 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.10667 0.06748 28 3PX -0.00985 -0.00366 0.00078 29 3PY -0.00585 -0.00216 0.00029 0.00047 30 3PZ 0.00274 0.00004 -0.00013 -0.00008 0.00048 31 7 N 1S -0.05040 0.00128 0.00626 0.00375 -0.00337 32 2S 0.10508 -0.00622 -0.01273 -0.00763 0.00720 33 2PX 0.24189 0.14046 -0.00383 -0.00959 0.00512 34 2PY 0.14428 0.08408 -0.00964 0.00656 0.00299 35 2PZ -0.09793 -0.07232 0.00791 0.00463 0.01344 36 3S 0.09448 -0.02107 -0.01212 -0.00732 0.00988 37 3PX 0.12219 0.07023 -0.00195 -0.00487 0.00267 38 3PY 0.07305 0.04225 -0.00491 0.00332 0.00152 39 3PZ -0.05803 -0.04733 0.00447 0.00258 0.00899 40 4XX 0.00138 0.00208 0.00002 0.00034 -0.00004 41 4YY -0.00572 -0.00225 0.00050 -0.00001 -0.00017 42 4ZZ -0.00189 0.00078 0.00024 0.00013 -0.00024 43 4XY 0.00782 0.00479 -0.00012 -0.00029 0.00014 44 4XZ -0.01085 -0.00700 0.00016 0.00040 -0.00015 45 4YZ -0.00657 -0.00424 0.00041 -0.00029 -0.00010 46 8 B 1S 0.00608 0.00089 -0.00057 -0.00033 -0.00057 47 2S -0.00794 0.00523 0.00051 0.00028 0.00113 48 2PX -0.02035 -0.03234 -0.00008 -0.00001 0.00199 49 2PY -0.01231 -0.01966 0.00004 -0.00013 0.00129 50 2PZ 0.01739 0.03230 -0.00065 -0.00026 -0.00631 51 3S -0.01426 0.00647 0.00155 0.00092 -0.00047 52 3PX -0.01881 -0.01938 0.00013 0.00041 0.00060 53 3PY -0.01123 -0.01154 0.00043 -0.00034 0.00036 54 3PZ 0.00817 0.00697 -0.00068 -0.00039 -0.00110 55 4XX 0.00206 0.00357 -0.00005 0.00004 -0.00049 56 4YY -0.00014 0.00102 0.00002 -0.00003 -0.00039 57 4ZZ -0.00032 -0.00430 -0.00015 -0.00011 0.00093 58 4XY 0.00245 0.00276 -0.00001 -0.00004 -0.00011 59 4XZ -0.00408 -0.00261 0.00006 0.00015 -0.00006 60 4YZ -0.00243 -0.00145 0.00016 -0.00011 -0.00007 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.11910 0.39926 33 2PX -0.00001 0.00002 0.50005 34 2PY 0.00045 -0.00109 0.00000 0.50008 35 2PZ -0.02364 0.05711 0.00004 -0.00197 0.60303 36 3S -0.19353 0.43049 0.00006 -0.00305 0.15968 37 3PX -0.00001 0.00002 0.25384 0.00000 0.00005 38 3PY 0.00044 -0.00108 0.00000 0.25389 -0.00260 39 3PZ -0.02280 0.05667 0.00005 -0.00260 0.39008 40 4XX -0.01283 -0.00810 -0.00034 0.01308 0.00052 41 4YY -0.01283 -0.00810 0.00033 -0.01238 0.00003 42 4ZZ -0.01262 -0.00967 0.00001 -0.00063 -0.00473 43 4XY 0.00000 0.00000 0.01552 0.00037 0.00000 44 4XZ 0.00000 0.00000 -0.02124 0.00000 0.00001 45 4YZ 0.00000 0.00003 0.00000 -0.02180 -0.00031 46 8 B 1S 0.00528 -0.00834 -0.00002 0.00096 -0.05015 47 2S -0.00544 0.00524 0.00002 -0.00114 0.05949 48 2PX 0.00002 -0.00004 -0.00689 0.00000 -0.00008 49 2PY -0.00081 0.00184 0.00000 -0.00698 0.00429 50 2PZ 0.04211 -0.09606 -0.00008 0.00429 -0.23114 51 3S 0.01688 -0.04285 0.00001 -0.00032 0.01635 52 3PX 0.00000 0.00000 -0.02440 0.00000 -0.00001 53 3PY -0.00004 0.00009 0.00000 -0.02441 0.00047 54 3PZ 0.00200 -0.00470 -0.00001 0.00047 -0.04911 55 4XX 0.00327 -0.00737 -0.00007 0.00253 -0.01542 56 4YY 0.00326 -0.00736 0.00005 -0.00168 -0.01548 57 4ZZ -0.00803 0.01969 0.00002 -0.00085 0.03035 58 4XY 0.00000 0.00000 0.00274 0.00006 0.00000 59 4XZ 0.00000 0.00001 -0.00803 0.00000 0.00002 60 4YZ 0.00025 -0.00060 0.00000 -0.00810 -0.00117 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00005 0.12921 38 3PY -0.00239 0.00000 0.12926 39 3PZ 0.12511 0.00005 -0.00237 0.25347 40 4XX -0.00772 -0.00017 0.00655 -0.00005 0.00067 41 4YY -0.00772 0.00016 -0.00619 -0.00030 -0.00005 42 4ZZ -0.01139 0.00001 -0.00028 -0.00365 0.00024 43 4XY 0.00000 0.00776 0.00019 0.00000 0.00000 44 4XZ 0.00000 -0.01044 0.00000 0.00000 0.00002 45 4YZ 0.00008 0.00000 -0.01072 -0.00013 -0.00067 46 8 B 1S 0.00631 -0.00001 0.00049 -0.02567 0.00061 47 2S -0.01657 0.00001 -0.00065 0.03376 -0.00149 48 2PX -0.00006 0.00654 0.00000 -0.00006 0.00008 49 2PY 0.00290 0.00000 0.00648 0.00309 -0.00298 50 2PZ -0.15148 -0.00006 0.00309 -0.15504 0.00073 51 3S -0.06517 0.00000 -0.00009 0.00481 -0.00016 52 3PX -0.00001 -0.00825 0.00000 -0.00001 0.00005 53 3PY 0.00031 0.00000 -0.00826 0.00046 -0.00178 54 3PZ -0.01609 -0.00001 0.00046 -0.03223 -0.00020 55 4XX -0.01145 -0.00002 0.00078 -0.01049 0.00027 56 4YY -0.01144 0.00001 -0.00025 -0.01049 -0.00014 57 4ZZ 0.02722 0.00001 -0.00053 0.02066 -0.00026 58 4XY 0.00000 0.00075 0.00002 0.00000 0.00000 59 4XZ 0.00002 -0.00396 0.00000 0.00001 0.00001 60 4YZ -0.00085 0.00000 -0.00397 -0.00076 -0.00025 41 42 43 44 45 41 4YY 0.00062 42 4ZZ 0.00028 0.00051 43 4XY 0.00000 0.00000 0.00052 44 4XZ -0.00002 0.00000 -0.00078 0.00123 45 4YZ 0.00063 0.00004 -0.00002 0.00000 0.00129 46 8 B 1S 0.00061 -0.00368 0.00000 0.00000 0.00009 47 2S -0.00149 0.00422 0.00000 0.00000 -0.00013 48 2PX -0.00007 0.00000 -0.00362 0.00997 0.00000 49 2PY 0.00262 0.00023 -0.00008 0.00000 0.01009 50 2PZ 0.00084 0.00518 0.00000 0.00000 0.00010 51 3S -0.00016 0.00420 0.00000 0.00000 -0.00010 52 3PX -0.00004 0.00000 -0.00216 0.00502 0.00000 53 3PY 0.00162 0.00015 -0.00005 0.00000 0.00510 54 3PZ -0.00013 0.00083 0.00000 0.00000 0.00008 55 4XX -0.00013 0.00040 0.00000 0.00002 -0.00065 56 4YY 0.00025 0.00044 0.00000 -0.00002 0.00062 57 4ZZ -0.00024 -0.00081 0.00000 0.00000 0.00003 58 4XY 0.00000 0.00000 0.00030 -0.00074 -0.00002 59 4XZ -0.00001 0.00000 -0.00029 0.00045 0.00000 60 4YZ 0.00024 0.00004 -0.00001 0.00000 0.00049 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00081 0.18005 48 2PX -0.00001 0.00001 0.28477 49 2PY 0.00042 -0.00073 0.00000 0.28472 50 2PZ -0.02175 0.03800 -0.00006 0.00306 0.12488 51 3S -0.12660 0.11584 0.00002 -0.00086 0.04472 52 3PX 0.00000 0.00000 0.11758 0.00000 -0.00003 53 3PY 0.00006 -0.00021 0.00000 0.11755 0.00178 54 3PZ -0.00331 0.01111 -0.00003 0.00178 0.02461 55 4XX -0.02048 0.00301 0.00040 -0.01596 0.00880 56 4YY -0.02048 0.00301 -0.00039 0.01548 0.00939 57 4ZZ -0.01633 -0.00544 -0.00001 0.00046 -0.01746 58 4XY 0.00000 0.00000 -0.01830 -0.00045 0.00000 59 4XZ 0.00000 0.00000 0.00342 0.00000 -0.00001 60 4YZ -0.00009 0.00019 0.00000 0.00411 0.00067 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.04948 53 3PY -0.00019 0.00000 0.04946 54 3PZ 0.00964 -0.00002 0.00084 0.00551 55 4XX 0.00462 0.00017 -0.00663 0.00163 0.00172 56 4YY 0.00461 -0.00016 0.00650 0.00188 -0.00003 57 4ZZ -0.00575 0.00000 0.00013 -0.00319 -0.00111 58 4XY 0.00000 -0.00765 -0.00019 0.00000 0.00000 59 4XZ 0.00000 0.00176 0.00000 0.00000 0.00000 60 4YZ 0.00023 0.00000 0.00204 0.00015 -0.00022 56 57 58 59 60 56 4YY 0.00171 57 4ZZ -0.00110 0.00274 58 4XY 0.00000 0.00000 0.00119 59 4XZ -0.00001 0.00000 -0.00026 0.00017 60 4YZ 0.00029 -0.00008 -0.00001 0.00000 0.00019 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.20651 2 2S 0.15098 0.25788 3 3PX 0.00000 0.00000 0.00006 4 3PY 0.00000 0.00000 0.00000 0.00024 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 6 2 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 7 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 8 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 9 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 12 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 13 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 14 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 17 2S 0.00026 0.00292 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PY -0.00003 -0.00072 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00266 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00000 -0.00001 0.00004 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY -0.00011 -0.00065 0.00000 0.00000 0.00000 39 3PZ -0.00196 -0.01006 0.00000 0.00002 0.00012 40 4XX 0.00000 -0.00017 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00014 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00033 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00004 0.00035 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 0.00000 -0.00010 -0.00001 47 2S 0.02551 0.04451 0.00000 0.00129 0.00009 48 2PX 0.00001 0.00001 0.00058 0.00000 0.00000 49 2PY 0.07728 0.08314 0.00000 0.00113 0.00045 50 2PZ 0.00562 0.00602 0.00000 0.00020 0.00008 51 3S 0.02295 0.04356 0.00000 0.00048 0.00003 52 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 53 3PY 0.03767 0.05974 0.00000 0.00003 0.00008 54 3PZ 0.00161 0.00249 0.00000 0.00002 0.00001 55 4XX -0.00067 -0.00305 0.00000 -0.00001 -0.00001 56 4YY 0.00677 0.00821 0.00000 0.00013 0.00003 57 4ZZ -0.00075 -0.00265 0.00000 -0.00002 -0.00001 58 4XY 0.00000 0.00000 -0.00007 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00057 0.00023 0.00000 0.00001 -0.00001 6 7 8 9 10 6 2 H 1S 0.20651 7 2S 0.15098 0.25788 8 3PX 0.00000 0.00000 0.00020 9 3PY 0.00000 0.00000 0.00000 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 11 3 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 12 2S -0.00300 -0.01432 0.00018 0.00000 0.00000 13 3PX 0.00002 0.00017 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 22 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 27 2S 0.00026 0.00292 0.00000 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00057 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00023 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00258 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00010 -0.00058 0.00000 0.00000 0.00000 38 3PY -0.00005 -0.00027 0.00000 0.00000 0.00000 39 3PZ -0.00193 -0.00986 0.00002 0.00001 0.00011 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00028 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00026 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00010 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00003 -0.00001 47 2S 0.02551 0.04451 0.00097 0.00034 0.00007 48 2PX 0.05797 0.06236 0.00035 0.00069 0.00029 49 2PY 0.02045 0.02200 0.00068 0.00006 0.00010 50 2PZ 0.00449 0.00481 0.00012 0.00005 0.00010 51 3S 0.02295 0.04356 0.00036 0.00013 0.00002 52 3PX 0.02819 0.04471 -0.00002 0.00012 0.00005 53 3PY 0.00991 0.01571 0.00012 0.00009 0.00002 54 3PZ 0.00117 0.00181 0.00001 0.00001 0.00002 55 4XX 0.00341 0.00478 0.00006 -0.00001 0.00001 56 4YY -0.00024 -0.00070 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00270 -0.00002 -0.00001 -0.00001 58 4XY 0.00308 0.00120 0.00003 0.00000 0.00002 59 4XZ 0.00030 0.00012 0.00000 0.00000 -0.00001 60 4YZ 0.00011 0.00004 0.00001 0.00000 0.00000 11 12 13 14 15 11 3 H 1S 0.20651 12 2S 0.15098 0.25788 13 3PX 0.00000 0.00000 0.00020 14 3PY 0.00000 0.00000 0.00000 0.00011 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 16 4 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 17 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00022 0.00000 0.00000 0.00000 22 2S 0.00026 0.00292 0.00000 0.00000 0.00000 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00034 0.00000 0.00000 0.00000 27 2S -0.00016 -0.00089 0.00000 0.00000 -0.00001 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00059 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00022 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00257 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00010 -0.00060 0.00000 0.00000 0.00000 38 3PY -0.00005 -0.00026 0.00000 0.00000 0.00000 39 3PZ -0.00192 -0.00985 0.00002 0.00001 0.00011 40 4XX 0.00000 0.00007 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00028 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02551 0.04451 0.00099 0.00032 0.00007 48 2PX 0.05912 0.06360 0.00039 0.00066 0.00029 49 2PY 0.01932 0.02078 0.00066 0.00007 0.00010 50 2PZ 0.00447 0.00479 0.00012 0.00004 0.00010 51 3S 0.02295 0.04356 0.00037 0.00012 0.00002 52 3PX 0.02875 0.04560 -0.00002 0.00012 0.00005 53 3PY 0.00936 0.01484 0.00011 0.00010 0.00002 54 3PZ 0.00117 0.00180 0.00001 0.00001 0.00002 55 4XX 0.00358 0.00497 0.00006 -0.00001 0.00001 56 4YY -0.00029 -0.00084 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00270 -0.00002 -0.00001 -0.00001 58 4XY 0.00296 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00031 0.00012 0.00000 0.00000 -0.00001 60 4YZ 0.00010 0.00004 0.00000 0.00000 0.00000 16 17 18 19 20 16 4 H 1S 0.20931 17 2S 0.07022 0.06748 18 3PX 0.00000 0.00000 0.00030 19 3PY 0.00000 0.00000 0.00000 0.00095 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 21 5 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 22 2S -0.00633 -0.00861 0.00021 -0.00003 0.00000 23 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 24 3PY 0.00022 0.00028 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00092 -0.00633 0.00011 0.00012 0.00000 27 2S -0.00633 -0.00861 0.00020 -0.00002 0.00000 28 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 29 3PY 0.00022 0.00028 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 0.00000 -0.00035 -0.00007 32 2S 0.02709 -0.00263 0.00000 0.00433 0.00092 33 2PX 0.00001 0.00000 0.00181 0.00000 0.00000 34 2PY 0.08364 0.02916 0.00000 0.00280 0.00122 35 2PZ 0.01292 0.00565 0.00000 0.00181 0.00093 36 3S 0.03828 -0.01480 0.00000 0.00274 0.00083 37 3PX 0.00000 0.00000 0.00150 0.00000 0.00000 38 3PY 0.07208 0.04014 0.00000 0.00014 0.00038 39 3PZ 0.01293 0.01006 0.00000 0.00061 0.00171 40 4XX -0.00140 -0.00180 0.00000 -0.00007 -0.00001 41 4YY 0.00222 0.00185 0.00000 -0.00002 0.00001 42 4ZZ -0.00025 0.00046 0.00000 -0.00005 0.00001 43 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 45 4YZ 0.00287 0.00038 0.00000 0.00010 -0.00003 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY -0.00029 -0.00232 0.00000 0.00000 0.00003 50 2PZ -0.00051 -0.00472 0.00000 -0.00001 0.00018 51 3S -0.00121 0.00178 0.00000 -0.00004 -0.00003 52 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 53 3PY -0.00190 -0.00423 0.00000 0.00000 0.00004 54 3PZ -0.00174 -0.00325 0.00000 -0.00005 0.00010 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00002 0.00040 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00057 0.00000 0.00000 0.00002 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00007 0.00018 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.20931 22 2S 0.07022 0.06748 23 3PX 0.00000 0.00000 0.00079 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 26 6 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 27 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 28 3PX 0.00023 0.00017 0.00003 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S -0.00171 0.00010 -0.00027 -0.00009 -0.00006 32 2S 0.02709 -0.00263 0.00334 0.00111 0.00080 33 2PX 0.06429 0.02246 0.00084 0.00189 0.00078 34 2PY 0.02120 0.00743 0.00190 0.00022 0.00025 35 2PZ 0.01108 0.00492 0.00120 0.00039 0.00111 36 3S 0.03829 -0.01480 0.00212 0.00071 0.00074 37 3PX 0.05547 0.03100 -0.00007 0.00057 0.00024 38 3PY 0.01833 0.01031 0.00058 0.00060 0.00008 39 3PZ 0.01122 0.00890 0.00041 0.00013 0.00182 40 4XX 0.00062 0.00095 0.00000 -0.00009 -0.00001 41 4YY -0.00133 -0.00094 -0.00012 0.00000 -0.00002 42 4ZZ -0.00036 0.00030 -0.00004 -0.00001 0.00001 43 4XY 0.00186 0.00023 0.00002 -0.00002 0.00002 44 4XZ 0.00199 0.00026 0.00003 0.00006 -0.00002 45 4YZ 0.00066 0.00009 0.00006 0.00001 -0.00001 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00024 -0.00187 0.00000 0.00000 0.00003 49 2PY -0.00008 -0.00067 0.00000 0.00000 0.00001 50 2PZ -0.00049 -0.00451 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 52 3PX -0.00151 -0.00337 0.00000 -0.00001 0.00003 53 3PY -0.00053 -0.00118 -0.00001 -0.00001 0.00001 54 3PZ -0.00159 -0.00293 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 57 4ZZ -0.00001 -0.00059 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.07022 0.06748 28 3PX 0.00000 0.00000 0.00078 29 3PY 0.00000 0.00000 0.00000 0.00047 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 32 2S 0.02709 -0.00263 0.00327 0.00117 0.00081 33 2PX 0.06302 0.02201 0.00075 0.00196 0.00076 34 2PY 0.02244 0.00787 0.00197 0.00016 0.00027 35 2PZ 0.01110 0.00493 0.00118 0.00041 0.00110 36 3S 0.03829 -0.01480 0.00208 0.00075 0.00074 37 3PX 0.05438 0.03038 -0.00007 0.00060 0.00024 38 3PY 0.01941 0.01091 0.00060 0.00056 0.00008 39 3PZ 0.01124 0.00891 0.00040 0.00014 0.00181 40 4XX 0.00053 0.00089 0.00000 -0.00010 -0.00001 41 4YY -0.00130 -0.00089 -0.00012 0.00000 -0.00002 42 4ZZ -0.00036 0.00030 -0.00004 -0.00001 0.00001 43 4XY 0.00193 0.00024 0.00003 -0.00002 0.00002 44 4XZ 0.00195 0.00026 0.00002 0.00006 -0.00002 45 4YZ 0.00070 0.00009 0.00007 0.00001 -0.00001 46 8 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S -0.00011 0.00067 0.00000 0.00000 0.00002 48 2PX -0.00023 -0.00183 0.00000 0.00000 0.00003 49 2PY -0.00009 -0.00071 0.00000 0.00000 0.00001 50 2PZ -0.00049 -0.00451 -0.00001 0.00000 0.00017 51 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 52 3PX -0.00148 -0.00330 0.00000 -0.00001 0.00003 53 3PY -0.00056 -0.00125 -0.00001 -0.00001 0.00001 54 3PZ -0.00159 -0.00293 -0.00003 -0.00001 0.00010 55 4XX 0.00001 0.00028 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 57 4ZZ -0.00001 -0.00059 0.00000 0.00000 0.00002 58 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 59 4XZ 0.00005 0.00012 0.00000 0.00000 0.00000 60 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50008 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60303 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13184 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20256 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00001 0.00000 -0.00032 0.00002 50 2PZ -0.00094 0.01635 0.00000 0.00002 0.04447 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00206 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00274 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00656 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00050 57 4ZZ -0.00014 0.00360 0.00000 0.00001 0.00743 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00060 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00001 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12926 39 3PZ 0.00000 0.00000 0.00000 0.25347 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00008 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00001 0.01607 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00002 0.00000 0.00133 0.00003 -0.00001 50 2PZ 0.04500 0.00000 0.00003 0.05578 -0.00009 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00001 -0.00001 54 3PZ 0.00978 0.00000 0.00001 0.00778 0.00007 55 4XX -0.00170 0.00000 0.00000 -0.00333 0.00001 56 4YY -0.00169 0.00000 0.00000 -0.00333 0.00000 57 4ZZ 0.00847 0.00000 0.00001 0.00914 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00001 0.00000 41 42 43 44 45 41 4YY 0.00062 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00052 44 4XZ 0.00000 0.00000 0.00000 0.00123 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00001 0.00099 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00010 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00051 0.00000 53 3PY 0.00001 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00005 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00031 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28472 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12488 51 3S -0.02516 0.09821 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07331 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01535 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04946 54 3PZ 0.00000 0.00000 0.00000 0.00551 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00171 57 4ZZ -0.00037 0.00274 58 4XY 0.00000 0.00000 0.00119 59 4XZ 0.00000 0.00000 0.00000 0.00017 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58890 3 3PX 0.00108 4 3PY 0.00359 5 3PZ 0.00095 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00297 9 3PY 0.00176 10 3PZ 0.00088 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00301 14 3PY 0.00172 15 3PZ 0.00088 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00416 19 3PY 0.01313 20 3PZ 0.00667 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01104 24 3PY 0.00642 25 3PZ 0.00652 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01090 29 3PY 0.00655 30 3PZ 0.00652 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80878 34 2PY 0.80882 35 2PZ 0.92299 36 3S 0.84750 37 3PX 0.43256 38 3PY 0.43262 39 3PZ 0.57282 40 4XX -0.01099 41 4YY -0.01121 42 4ZZ -0.01309 43 4XY 0.00481 44 4XZ 0.00790 45 4YZ 0.00833 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60222 50 2PZ 0.31540 51 3S 0.33513 52 3PX 0.25532 53 3PY 0.25524 54 3PZ 0.04280 55 4XX 0.01262 56 4YY 0.01247 57 4ZZ 0.00903 58 4XY 0.00972 59 4XZ 0.00267 60 4YZ 0.00297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766728 -0.020037 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766718 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020039 0.766719 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418968 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 N -0.027545 -0.027546 -0.027546 0.338485 0.338483 0.338483 8 B 0.417340 0.417343 0.417343 -0.017534 -0.017535 -0.017535 7 8 1 H -0.027545 0.417340 2 H -0.027546 0.417343 3 H -0.027546 0.417343 4 H 0.338485 -0.017534 5 H 0.338483 -0.017535 6 H 0.338483 -0.017535 7 N 6.475932 0.182847 8 B 0.182847 3.582070 Mulliken charges: 1 1 H -0.116969 2 H -0.116961 3 H -0.116961 4 H 0.302273 5 H 0.302274 6 H 0.302274 7 N -0.591593 8 B 0.035662 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315228 8 B -0.315228 APT charges: 1 1 H -0.235373 2 H -0.235399 3 H -0.235402 4 H 0.180584 5 H 0.180585 6 H 0.180585 7 N -0.363322 8 B 0.527742 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178431 8 B -0.178431 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 0.1064 Z= -5.5641 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5753 ZZ= -16.1081 XY= 0.0000 XZ= -0.0002 YZ= 0.0102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1775 ZZ= -0.3553 XY= 0.0000 XZ= -0.0002 YZ= 0.0102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0487 YYY= -1.1252 ZZZ= -18.3925 XYY= 0.0369 XXY= 1.7461 XXZ= -8.0768 XZZ= -0.0008 YZZ= 0.0411 YYZ= -8.1356 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.3828 ZZZZ= -106.6963 XXXY= -0.0010 XXXZ= 0.0063 YYYX= 0.0017 YYYZ= 1.4764 ZZZX= -0.0132 ZZZY= 0.6922 XXYY= -11.4065 XXZZ= -23.5489 YYZZ= -23.4934 XXYZ= -0.5522 YYXZ= -0.0241 ZZXY= -0.0001 N-N= 4.043498822612D+01 E-N=-2.729565485257D+02 KE= 8.236638919034D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674653 10.799454 3 O -0.947390 1.854137 4 O -0.547840 1.347939 5 O -0.547839 1.347936 6 O -0.503767 1.216546 7 O -0.346819 1.213963 8 O -0.266989 0.723205 9 O -0.266989 0.723205 10 V 0.028116 1.063503 11 V 0.105802 1.056161 12 V 0.105802 1.056159 13 V 0.185678 1.078831 14 V 0.220634 0.666553 15 V 0.220635 0.666551 16 V 0.249557 1.207401 17 V 0.455003 1.389707 18 V 0.455004 1.389706 19 V 0.478555 1.641502 20 V 0.652939 1.724203 21 V 0.652939 1.724200 22 V 0.668622 2.060983 23 V 0.788716 2.228199 24 V 0.801332 2.818008 25 V 0.801333 2.818013 26 V 0.887373 2.302780 27 V 0.956545 2.076314 28 V 0.956546 2.076312 29 V 0.999419 2.325141 30 V 1.184978 2.115827 31 V 1.184980 2.115830 32 V 1.441472 2.589151 33 V 1.549008 2.505684 34 V 1.549010 2.505684 35 V 1.660682 2.851516 36 V 1.760702 2.729964 37 V 1.760704 2.729966 38 V 2.005152 2.906545 39 V 2.086578 2.772312 40 V 2.180918 3.442020 41 V 2.180921 3.442025 42 V 2.270284 3.109385 43 V 2.270285 3.109380 44 V 2.294350 3.614711 45 V 2.443094 3.301690 46 V 2.443095 3.301693 47 V 2.447990 3.174359 48 V 2.691519 3.490051 49 V 2.691520 3.490050 50 V 2.724470 3.721899 51 V 2.906413 3.974053 52 V 2.906418 3.974058 53 V 3.040190 4.391616 54 V 3.163383 5.630169 55 V 3.218766 4.592793 56 V 3.218766 4.592794 57 V 3.401671 5.212708 58 V 3.401673 5.212728 59 V 3.637072 7.738855 60 V 4.113346 9.217331 Total kinetic energy from orbitals= 8.236638919034D+01 Exact polarizability: 24.110 0.000 24.109 0.000 0.023 22.954 Approx polarizability: 31.244 0.000 31.242 -0.002 0.094 26.344 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 --- -0.0002 0.0006 0.0006 15.2004 18.7944 42.3939 Low frequencies --- 266.2666 632.2878 639.1356 Diagonal vibrational polarizability: 2.5465325 2.5473475 5.0225758 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 -- 266.2587 632.2878 639.1355 Red. masses -- 1.0078 4.9910 1.0455 Frc consts -- 0.0421 1.1756 0.2516 IR Inten -- 0.0000 14.0099 3.5634 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.00 0.00 -0.03 -0.27 0.01 -0.12 0.46 2 1 0.18 -0.31 0.00 0.03 0.02 -0.30 0.03 -0.14 -0.20 3 1 0.18 0.32 0.00 -0.03 0.02 -0.30 -0.01 -0.14 -0.26 4 1 -0.45 0.00 0.00 0.00 -0.02 0.38 0.02 -0.19 0.58 5 1 0.22 0.39 0.01 0.00 -0.01 0.35 0.00 -0.19 -0.33 6 1 0.23 -0.39 -0.01 0.00 -0.01 0.35 0.03 -0.20 -0.26 7 7 0.00 0.00 0.00 0.00 -0.01 0.36 0.00 0.05 0.00 8 5 0.00 0.00 0.00 0.00 0.01 -0.48 0.00 0.03 0.00 4 5 6 A A A Frequencies -- 640.0257 1069.2846 1069.4126 Red. masses -- 1.0452 1.3350 1.3340 Frc consts -- 0.2523 0.8993 0.8989 IR Inten -- 3.5407 40.5806 40.4294 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.01 -0.03 -0.16 0.01 -0.17 -0.04 -0.05 0.61 2 1 0.12 -0.02 0.41 -0.08 0.10 -0.44 0.04 -0.11 -0.45 3 1 0.12 0.04 -0.38 -0.05 -0.03 0.61 -0.07 -0.14 -0.16 4 1 0.21 0.01 -0.04 0.12 -0.02 0.12 0.03 0.08 -0.43 5 1 0.18 0.04 -0.49 0.07 0.00 -0.43 0.05 0.11 0.11 6 1 0.18 -0.01 0.53 0.09 -0.06 0.31 0.00 0.10 0.32 7 7 -0.05 0.00 0.00 -0.10 0.03 0.00 -0.03 -0.10 0.00 8 5 -0.03 0.00 0.00 0.13 -0.03 0.00 0.03 0.13 0.00 7 8 9 A A A Frequencies -- 1196.5067 1203.7066 1203.7602 Red. masses -- 1.1450 1.0613 1.0607 Frc consts -- 0.9658 0.9060 0.9056 IR Inten -- 108.7321 3.7324 3.5085 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.18 0.53 0.30 -0.13 0.28 0.69 0.06 -0.12 2 1 0.17 0.05 0.55 -0.31 0.34 -0.20 0.23 -0.56 -0.19 3 1 -0.17 0.05 0.55 0.38 0.65 0.00 -0.07 0.14 0.27 4 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.01 5 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 7 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 8 5 0.00 0.01 -0.11 -0.03 -0.07 -0.01 -0.07 0.03 0.00 10 11 12 A A A Frequencies -- 1329.5655 1676.3828 1676.5876 Red. masses -- 1.1792 1.0557 1.0554 Frc consts -- 1.2282 1.7479 1.7480 IR Inten -- 113.6103 27.5918 27.5180 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 4 1 0.00 -0.22 0.53 -0.01 -0.15 0.28 0.75 0.00 0.00 5 1 -0.18 0.09 0.54 0.38 0.52 -0.14 0.08 0.39 0.25 6 1 0.18 0.10 0.54 -0.39 0.53 -0.13 0.07 -0.38 -0.26 7 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3607 2530.2836 2530.4687 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2165 IR Inten -- 67.2256 231.2944 231.3615 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.16 -0.01 0.78 0.23 -0.01 -0.02 -0.01 2 1 -0.48 -0.29 0.14 0.36 0.20 -0.11 0.57 0.35 -0.18 3 1 0.48 -0.28 0.14 -0.33 0.17 -0.10 0.60 -0.35 0.18 4 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4868 3579.3476 3579.4076 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2544 8.2436 8.2439 IR Inten -- 2.5090 27.9215 27.9207 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.54 0.19 -0.01 0.76 0.30 -0.02 0.02 0.01 5 1 0.48 -0.27 0.17 -0.35 0.19 -0.14 0.56 -0.33 0.24 6 1 -0.47 -0.28 0.17 0.32 0.18 -0.13 0.57 0.35 -0.24 7 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56479 103.13218 103.13224 X 0.00037 0.00000 1.00000 Y -0.01913 0.99982 0.00001 Z 0.99982 0.01913 -0.00037 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46863 17.49930 17.49929 Zero-point vibrational energy 183957.4 (Joules/Mol) 43.96686 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.09 909.72 919.57 920.85 1538.46 (Kelvin) 1538.64 1721.50 1731.86 1731.94 1912.95 2411.94 2412.23 3554.29 3640.51 3640.78 4981.74 5149.88 5149.96 Zero-point correction= 0.070066 (Hartree/Particle) Thermal correction to Energy= 0.073905 Thermal correction to Enthalpy= 0.074849 Thermal correction to Gibbs Free Energy= 0.046570 Sum of electronic and zero-point Energies= -83.154624 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.005 59.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.043 3.091 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.379757D-21 -21.420495 -49.322511 Total V=0 0.641804D+11 10.807402 24.884964 Vib (Bot) 0.964639D-32 -32.015635 -73.718724 Vib (Bot) 1 0.727218D+00 -0.138336 -0.318530 Vib (V=0) 0.163028D+01 0.212262 0.488751 Vib (V=0) 1 0.138252D+01 0.140672 0.323910 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000046647 0.000116010 0.000002215 2 1 0.000042388 -0.000053890 -0.000097787 3 1 0.000044056 -0.000055572 0.000097578 4 1 -0.000066345 -0.000106642 -0.000001283 5 1 -0.000054035 0.000048979 -0.000087068 6 1 -0.000052323 0.000048269 0.000087098 7 7 0.000081007 0.000017240 0.000001412 8 5 -0.000041397 -0.000014394 -0.000002165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116010 RMS 0.000062772 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 --- 0.00270 0.01759 0.01763 0.04247 0.05832 Eigenvalues --- 0.05837 0.08907 0.08909 0.12358 0.14025 Eigenvalues --- 0.14030 0.19812 0.30426 0.50805 0.50815 Eigenvalues --- 0.61172 0.94696 0.94699 Angle between quadratic step and forces= 49.12 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000012 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00005 0.00000 0.00046 0.00047 -2.34611 Y1 -2.21271 0.00012 0.00000 0.00048 0.00047 -2.21224 Z1 -0.02389 0.00000 0.00000 0.00011 0.00011 -0.02377 X2 -2.34656 0.00004 0.00000 0.00061 0.00061 -2.34595 Y2 1.08567 -0.00005 0.00000 -0.00010 -0.00012 1.08556 Z2 1.92820 -0.00010 0.00000 -0.00047 -0.00047 1.92773 X3 -2.34657 0.00004 0.00000 0.00062 0.00063 -2.34594 Y3 1.12704 -0.00006 0.00000 -0.00025 -0.00026 1.12678 Z3 -1.90432 0.00010 0.00000 0.00039 0.00038 -1.90393 X4 2.07263 -0.00007 0.00000 -0.00080 -0.00080 2.07183 Y4 1.79658 -0.00011 0.00000 -0.00012 -0.00013 1.79645 Z4 0.01939 0.00000 0.00000 0.00010 0.00010 0.01949 X5 2.07266 -0.00005 0.00000 -0.00053 -0.00052 2.07213 Y5 -0.91507 0.00005 0.00000 -0.00002 -0.00003 -0.91510 Z5 1.54618 -0.00009 0.00000 -0.00019 -0.00019 1.54599 X6 2.07265 -0.00005 0.00000 -0.00050 -0.00050 2.07215 Y6 -0.88149 0.00005 0.00000 0.00017 0.00016 -0.88133 Z6 -1.56557 0.00009 0.00000 0.00008 0.00008 -1.56549 X7 1.38189 0.00008 0.00000 -0.00022 -0.00022 1.38167 Y7 0.00000 0.00002 0.00000 -0.00003 -0.00004 -0.00004 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.77029 -0.00004 0.00000 0.00033 0.00033 -1.76996 Y8 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00006 Z8 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.768216D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d,p)|B1H6N1|GCK12|15- Nov-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity pop=full||NH3BH3 frequency||0,1|H,-1.241757,-1.170915,-0.01264|H,-1.241748,0.574513,1. 020362|H,-1.24175,0.596406,-1.007721|H,1.096789,0.950708,0.01026|H,1.0 96802,-0.484235,0.818201|H,1.0968,-0.466463,-0.828462|N,0.731265,-0.00 0001,0.|B,-0.936799,-0.000001,0.||Version=EM64W-G09RevD.01|State=1-A|H F=-83.2246895|RMSD=6.232e-009|RMSF=6.277e-005|ZeroPoint=0.0700657|Ther mal=0.0739053|Dipole=2.1895056,0.0000087,0.0000006|DipoleDeriv=-0.1964 705,0.0138046,0.0001464,-0.0880518,-0.4050883,-0.0032477,-0.000954,-0. 0032401,-0.1045611,-0.1964528,-0.0068063,-0.012068,0.0431751,-0.176917 ,-0.1284809,0.0766956,-0.1284777,-0.332826,-0.1964537,-0.0070677,0.011 9218,0.0448214,-0.1825423,0.1317227,-0.0757457,0.1317137,-0.327209,0.1 660291,-0.0605619,-0.0006575,-0.0372158,0.1719081,-0.0003439,-0.000401 7,-0.0003418,0.2038142,0.1660434,0.0308475,-0.0521143,0.0189603,0.1955 247,0.0139885,-0.0320389,0.0139762,0.1801861,0.1660432,0.0297185,0.052 7672,0.018262,0.1961256,-0.0136454,0.0324414,-0.0136349,0.179587,-0.69 2692,-0.0000489,0.0000009,0.0000056,-0.1986468,-0.0000019,0.0000021,-0 .0000027,-0.1986287,0.7839534,0.0001142,0.0000036,0.0000431,0.399636,0 .0000086,0.0000012,0.0000073,0.3996375|Polar=22.9537444,0.00055,24.109 6899,0.000025,-0.0000202,24.1103529|PG=C01 [X(B1H6N1)]|NImag=0||0.0501 7446,0.04797839,0.20890175,0.00051632,0.00191363,0.03139338,0.00435981 ,-0.00224823,-0.00507663,0.05023310,0.00553900,-0.00773008,-0.01643519 ,-0.02351717,0.07414663,-0.00047173,-0.00102069,0.00185786,-0.04186435 ,0.07587559,0.16622331,0.00435801,-0.00235698,0.00502879,0.00436649,-0 .00327270,0.00449240,0.05022415,0.00553103,-0.00810336,0.01621722,-0.0 0317514,0.00701660,-0.00748244,-0.02442130,0.07746615,0.00059200,0.000 80580,0.00222915,-0.00456185,0.00791143,-0.01287943,0.04134789,-0.0777 9227,0.16290593,-0.00667474,0.00132011,0.00001419,0.00192693,0.0010611 0,0.00042673,0.00192641,0.00107122,-0.00040374,0.08761267,0.00002821,0 .00165480,0.00000914,0.00065202,-0.00001081,0.00008352,0.00065346,-0.0 0001117,-0.00007034,0.12832136,0.40254625,0.00000029,0.00000910,0.0008 1837,0.00002065,-0.00008038,-0.00062517,-0.00000745,0.00009328,-0.0006 2514,0.00138310,0.00370372,0.05923094,0.00191252,-0.00090786,0.0006904 5,0.00191518,-0.00018015,0.00113362,-0.00667866,-0.00067089,0.00113326 ,0.00307115,-0.00775918,0.01379764,0.08773975,-0.00033603,-0.00046627, -0.00018488,-0.00032809,-0.00045853,-0.00035412,-0.00001481,0.00103444 ,-0.00036634,0.01582118,-0.01491008,0.03176087,-0.06529534,0.14831668, 0.00057902,-0.00034971,-0.00016001,0.00056757,-0.00018178,-0.00017169, 0.00002376,-0.00036610,0.00143771,0.00052609,-0.00300188,0.00253058,0. 11043437,-0.15050608,0.31354477,0.00191161,-0.00089182,-0.00071144,-0. 00667907,-0.00064612,-0.00114733,0.00191668,-0.00015697,-0.00113758,0. 00306876,-0.00745616,-0.01396043,0.00305322,-0.00808637,-0.01361906,0. 08774568,-0.00032228,-0.00047707,0.00017666,-0.00001424,0.00101917,0.0 0035709,-0.00031714,-0.00046960,0.00034811,0.01582681,-0.01428153,-0.0 3212567,-0.00837819,0.01061540,0.01774721,-0.06289924,0.14190008,-0.00 058538,0.00034367,-0.00014848,-0.00002400,0.00035679,0.00145326,-0.000 57381,0.00017486,-0.00016086,-0.00018524,0.00264080,0.00190245,0.01344 160,-0.01702069,-0.02300956,-0.11181358,0.14680500,0.31996047,-0.01416 594,-0.00156021,-0.00001421,-0.01412570,0.00076583,0.00135996,-0.01412 663,0.00079554,-0.00134270,-0.08604648,-0.11175049,-0.00120727,-0.0861 7060,0.05686039,-0.09618849,-0.08617313,0.05477766,0.09738719,0.357363 87,-0.02548076,0.00037375,0.00000091,0.01249659,0.00040936,-0.00002155 ,0.01297297,0.00040852,0.00002073,-0.14015086,-0.37695720,-0.00337558, 0.07134493,-0.14518195,0.13720655,0.06872291,-0.13933434,-0.13383458,0 .00011877,0.71362301,-0.00027676,-0.00000122,0.00041983,0.02219382,-0. 00002724,0.00038443,-0.02191871,0.00002783,0.00038518,-0.00150895,-0.0 0337837,-0.06395028,-0.12062764,0.13721038,-0.29581859,0.12213357,-0.1 3383481,-0.30166730,0.00000684,0.00000176,0.71362521,-0.04187572,-0.04 133340,-0.00044747,-0.04199675,0.02025020,0.03607070,-0.04198645,0.021 02652,-0.03562728,-0.00488469,-0.00268922,-0.00002653,-0.00484255,0.00 137907,-0.00232328,-0.00484376,0.00132661,0.00235322,-0.05655539,-0.00 002455,-0.00000217,0.19698531,-0.03293756,-0.19415351,-0.00169748,0.01 613425,-0.07439236,-0.06743740,0.01675650,-0.07734158,0.06914288,-0.02 327092,0.00196975,0.00001466,0.01184668,0.00105031,-0.00054821,0.01141 376,0.00102789,0.00053416,-0.00000749,-0.05334115,0.00000166,0.0000647 7,0.39518066,-0.00035375,-0.00170058,-0.03641012,0.02874479,-0.0674192 2,-0.15624257,-0.02839287,0.06912762,-0.15329253,-0.00025219,0.0000134 1,0.00071823,-0.02000330,-0.00053913,0.00164679,0.02025584,0.00052640, 0.00167001,-0.00000132,0.00000176,-0.05337847,0.00000280,-0.00001027,0 .39528866||-0.00004665,-0.00011601,-0.00000222,-0.00004239,0.00005389, 0.00009779,-0.00004406,0.00005557,-0.00009758,0.00006634,0.00010664,0. 00000128,0.00005403,-0.00004898,0.00008707,0.00005232,-0.00004827,-0.0 0008710,-0.00008101,-0.00001724,-0.00000141,0.00004140,0.00001439,0.00 000217|||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 15 17:44:39 2014.