Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6708. 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 03-May-2018 ****************************************** %chk=H:\2ndyearlab\JP_BH3NH3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 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=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- BH3NH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -3.34332 1.38358 0. H -3.34354 -0.1837 -0.90492 H -3.3436 -0.18374 0.90486 H -1.05246 -0.70603 0.00006 H -1.05294 0.86119 -0.90498 H -1.05292 0.86127 0.90492 B -1.44796 0.33865 0. N -2.94821 0.33865 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 -3.343321 1.383576 0.000000 2 1 0 -3.343543 -0.183697 -0.904922 3 1 0 -3.343602 -0.183742 0.904863 4 1 0 -1.052457 -0.706034 0.000060 5 1 0 -1.052935 0.861187 -0.904978 6 1 0 -1.052917 0.861269 0.904921 7 5 0 -1.447957 0.338645 0.000000 8 7 0 -2.948207 0.338645 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 B 2.164321 2.164479 2.164517 1.117038 1.117174 8 N 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 B 1.117173 0.000000 8 N 2.164288 1.500250 0.000000 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 -1.061861 0.077248 1.042048 2 1 0 -1.062108 0.863819 -0.587840 3 1 0 -1.062162 -0.941016 -0.454080 4 1 0 1.228973 -0.077301 -1.041871 5 1 0 1.228515 0.941131 0.454148 6 1 0 1.228538 -0.863809 0.588043 7 5 0 0.833488 -0.000005 -0.000050 8 7 0 -0.666762 -0.000007 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 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 41.7274192595 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= 5.69D-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=2587155. 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) = -83.1836748756 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 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= 1.41D+01 1.49D+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= 2.05D-01 1.25D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 7.69D-04 9.14D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 1.04D-06 2.51D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 4.60D-10 5.87D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 8.83D-14 9.92D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.81 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 -- -14.43760 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25520 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78212 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.43760 -6.62437 -0.92390 -0.52662 -0.52661 1 1 H 1S 0.00028 0.00022 0.11636 0.12034 0.23096 2 2S -0.00030 0.00141 0.01521 0.07754 0.14881 3 3PX 0.00002 0.00031 0.00567 0.00323 0.00619 4 3PY -0.00001 -0.00001 -0.00118 0.00850 -0.00542 5 3PZ -0.00007 -0.00014 -0.01587 -0.00611 -0.01012 6 2 H 1S 0.00028 0.00022 0.11635 0.13982 -0.21994 7 2S -0.00030 0.00141 0.01521 0.09009 -0.14170 8 3PX 0.00002 0.00031 0.00567 0.00375 -0.00587 9 3PY -0.00006 -0.00011 -0.01316 -0.00047 0.01131 10 3PZ 0.00004 0.00008 0.00895 0.01060 -0.00115 11 3 H 1S 0.00028 0.00022 0.11635 -0.26042 -0.01136 12 2S -0.00030 0.00141 0.01521 -0.16778 -0.00732 13 3PX 0.00002 0.00031 0.00567 -0.00696 -0.00029 14 3PY 0.00007 0.00012 0.01433 -0.01047 -0.00484 15 3PZ 0.00003 0.00006 0.00692 -0.00553 0.00884 16 4 H 1S 0.00002 -0.00023 0.01230 -0.01356 -0.02608 17 2S 0.00007 0.00620 0.01072 -0.01284 -0.02468 18 3PX 0.00003 -0.00028 -0.00131 0.00034 0.00065 19 3PY 0.00000 0.00006 0.00014 0.00113 -0.00069 20 3PZ 0.00000 0.00083 0.00184 -0.00064 -0.00102 21 5 H 1S 0.00002 -0.00023 0.01230 0.02967 0.00142 22 2S 0.00007 0.00620 0.01073 0.02800 0.00131 23 3PX 0.00003 -0.00028 -0.00131 -0.00074 -0.00004 24 3PY 0.00000 -0.00075 -0.00167 -0.00108 -0.00063 25 3PZ 0.00000 -0.00036 -0.00080 -0.00058 0.00116 26 6 H 1S 0.00002 -0.00023 0.01230 -0.01576 0.02511 27 2S 0.00007 0.00620 0.01073 -0.01492 0.02368 28 3PX 0.00003 -0.00028 -0.00131 0.00039 -0.00063 29 3PY 0.00000 0.00069 0.00153 0.00009 0.00126 30 3PZ 0.00000 -0.00047 -0.00104 0.00128 0.00000 31 7 B 1S -0.00001 0.99245 -0.04550 -0.00020 -0.00025 32 2S -0.00003 0.05938 0.06008 0.00027 0.00035 33 2PX -0.00040 -0.00222 -0.06925 -0.00011 -0.00014 34 2PY 0.00000 0.00000 0.00000 0.06645 -0.02860 35 2PZ 0.00000 0.00000 0.00001 0.02860 0.06645 36 3S -0.00076 -0.02852 -0.02398 0.00015 0.00019 37 3PX 0.00024 -0.00060 0.01092 -0.00001 -0.00002 38 3PY 0.00000 0.00000 0.00000 -0.00342 0.00147 39 3PZ 0.00000 0.00000 0.00000 -0.00148 -0.00343 40 4XX 0.00048 -0.00984 0.01877 0.00001 0.00002 41 4YY -0.00002 -0.01069 -0.00678 0.00052 0.00072 42 4ZZ -0.00002 -0.01069 -0.00678 -0.00054 -0.00074 43 4XY 0.00000 0.00000 0.00000 -0.00961 0.00414 44 4XZ 0.00000 0.00000 0.00000 -0.00414 -0.00961 45 4YZ 0.00000 0.00000 0.00000 0.00084 -0.00061 46 8 N 1S 0.99272 -0.00017 -0.20532 0.00000 0.00000 47 2S 0.03441 0.00015 0.43882 0.00000 0.00000 48 2PX -0.00071 -0.00032 -0.03031 0.00053 0.00068 49 2PY 0.00000 0.00000 0.00000 0.44406 -0.19113 50 2PZ 0.00000 0.00000 0.00001 0.19113 0.44406 51 3S 0.00415 0.00021 0.45330 -0.00002 -0.00002 52 3PX 0.00029 0.00079 -0.01863 0.00030 0.00039 53 3PY 0.00000 0.00000 0.00000 0.24363 -0.10486 54 3PZ 0.00000 0.00000 0.00001 0.10486 0.24363 55 4XX -0.00842 -0.00015 -0.00761 0.00001 0.00001 56 4YY -0.00829 -0.00015 -0.00675 -0.00655 -0.00901 57 4ZZ -0.00829 -0.00015 -0.00675 0.00654 0.00901 58 4XY 0.00000 0.00000 0.00000 -0.01284 0.00553 59 4XZ 0.00000 0.00000 0.00000 -0.00552 -0.01284 60 4YZ 0.00000 0.00000 0.00000 -0.01040 0.00756 6 7 8 9 10 O O O O V Eigenvalues -- -0.51884 -0.36533 -0.25520 -0.25520 -0.00031 1 1 H 1S -0.07722 -0.04376 -0.08210 0.03205 -0.10253 2 2S -0.04622 -0.06722 -0.10512 0.04103 -0.76819 3 3PX 0.00748 0.00841 0.00263 -0.00103 0.00070 4 3PY 0.00049 0.00016 -0.00031 -0.00127 -0.00084 5 3PZ 0.00671 0.00222 0.00223 -0.00077 -0.01128 6 2 H 1S -0.07656 -0.04376 0.01330 -0.08716 -0.10251 7 2S -0.04578 -0.06721 0.01706 -0.11164 -0.76821 8 3PX 0.00749 0.00841 -0.00043 0.00279 0.00070 9 3PY 0.00553 0.00184 -0.00102 0.00182 -0.00935 10 3PZ -0.00379 -0.00125 -0.00086 -0.00148 0.00636 11 3 H 1S -0.07640 -0.04376 0.06883 0.05510 -0.10251 12 2S -0.04568 -0.06721 0.08817 0.07057 -0.76820 13 3PX 0.00749 0.00841 -0.00220 -0.00176 0.00070 14 3PY -0.00603 -0.00200 0.00201 0.00089 0.01019 15 3PZ -0.00293 -0.00097 0.00007 0.00155 0.00492 16 4 H 1S 0.09907 -0.14872 -0.25467 0.09938 0.02330 17 2S 0.06790 -0.15567 -0.27724 0.10819 -0.09510 18 3PX -0.00346 0.00049 0.00599 -0.00234 0.00287 19 3PY 0.00058 -0.00055 0.00196 0.00608 0.00015 20 3PZ 0.00777 -0.00740 -0.00499 0.00144 0.00198 21 5 H 1S 0.09897 -0.14861 0.21346 0.17086 0.02331 22 2S 0.06780 -0.15560 0.23247 0.18606 -0.09519 23 3PX -0.00345 0.00048 -0.00501 -0.00401 0.00288 24 3PY -0.00701 0.00668 -0.00539 -0.00075 -0.00179 25 3PZ -0.00339 0.00322 0.00184 -0.00590 -0.00086 26 6 H 1S 0.09899 -0.14862 0.04131 -0.27028 0.02331 27 2S 0.06782 -0.15560 0.04500 -0.29433 -0.09519 28 3PX -0.00345 0.00048 -0.00097 0.00635 0.00287 29 3PY 0.00644 -0.00613 0.00420 -0.00370 0.00164 30 3PZ -0.00438 0.00417 0.00478 0.00369 -0.00112 31 7 B 1S -0.16694 0.09257 0.00000 0.00000 -0.01153 32 2S 0.23275 -0.15138 0.00001 -0.00001 0.01003 33 2PX -0.08280 -0.28273 -0.00001 0.00000 0.08964 34 2PY -0.00004 0.00000 0.16595 0.34699 0.00001 35 2PZ -0.00013 0.00005 0.34701 -0.16596 0.00005 36 3S 0.12907 -0.07273 -0.00004 0.00002 0.22994 37 3PX -0.01358 -0.03639 -0.00002 0.00000 0.16897 38 3PY 0.00001 0.00000 0.07710 0.16121 0.00002 39 3PZ 0.00001 0.00002 0.16124 -0.07712 0.00016 40 4XX 0.01139 0.03181 -0.00001 0.00000 -0.00029 41 4YY -0.00748 -0.01876 0.01970 -0.00449 -0.00285 42 4ZZ -0.00748 -0.01877 -0.01968 0.00448 -0.00285 43 4XY 0.00000 0.00000 0.00419 0.00876 0.00000 44 4XZ 0.00002 0.00001 0.00877 -0.00420 0.00000 45 4YZ 0.00000 0.00000 0.00518 0.02274 0.00000 46 8 N 1S -0.00330 -0.04630 0.00002 -0.00001 -0.12918 47 2S 0.00806 0.11862 -0.00005 0.00002 0.21720 48 2PX 0.41964 0.35071 -0.00008 0.00003 -0.21468 49 2PY -0.00025 -0.00001 -0.03465 -0.07245 0.00001 50 2PZ -0.00096 -0.00005 -0.07245 0.03465 0.00002 51 3S -0.00219 0.17256 -0.00013 0.00004 1.49451 52 3PX 0.24346 0.20163 -0.00004 0.00002 -0.33783 53 3PY -0.00014 -0.00001 -0.01720 -0.03595 0.00002 54 3PZ -0.00053 -0.00004 -0.03599 0.01721 0.00003 55 4XX 0.00699 -0.00729 0.00001 0.00000 -0.02049 56 4YY -0.00287 -0.00084 0.00682 -0.00155 -0.03698 57 4ZZ -0.00291 -0.00084 -0.00682 0.00155 -0.03698 58 4XY 0.00001 0.00000 0.00847 0.01771 0.00000 59 4XZ 0.00003 0.00000 0.01770 -0.00847 0.00000 60 4YZ 0.00000 0.00000 0.00179 0.00787 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.06732 0.06732 0.23255 0.24781 0.24785 1 1 H 1S -0.07091 0.15478 0.04444 0.00134 -0.07161 2 2S -0.54294 1.18521 0.40043 0.00098 -0.05489 3 3PX 0.00307 -0.00671 -0.00110 -0.00044 0.02393 4 3PY -0.00870 -0.00332 0.00014 -0.00170 -0.00004 5 3PZ -0.00276 0.00768 0.00183 0.00013 -0.00011 6 2 H 1S 0.16949 -0.01599 0.04467 -0.06256 0.03454 7 2S 1.29788 -0.12240 0.40053 -0.04704 0.02503 8 3PX -0.00735 0.00069 -0.00118 0.02094 -0.01158 9 3PY 0.00622 -0.00585 0.00152 -0.00055 -0.00079 10 3PZ -0.00529 -0.00724 -0.00104 -0.00063 -0.00126 11 3 H 1S -0.09858 -0.13879 0.04466 0.06124 0.03685 12 2S -0.75497 -1.06281 0.40053 0.04605 0.02666 13 3PX 0.00427 0.00602 -0.00118 -0.02049 -0.01235 14 3PY 0.00095 0.00833 -0.00165 -0.00047 0.00058 15 3PZ 0.00889 -0.00197 -0.00080 0.00075 -0.00134 16 4 H 1S 0.01259 -0.02749 -0.02515 -0.00207 0.11090 17 2S 0.02761 -0.06037 -0.60089 -0.04057 2.17956 18 3PX 0.00091 -0.00200 0.01376 0.00003 -0.00175 19 3PY 0.00177 0.00070 0.00028 0.01442 0.00037 20 3PZ 0.00044 -0.00131 0.00374 -0.00110 0.00138 21 5 H 1S 0.01752 0.02465 -0.02562 -0.09493 -0.05711 22 2S 0.03851 0.05421 -0.60818 -1.86585 -1.12289 23 3PX 0.00127 0.00179 0.01375 0.00148 0.00085 24 3PY -0.00004 -0.00149 -0.00338 0.00434 -0.00472 25 3PZ -0.00175 0.00051 -0.00160 -0.00619 0.01148 26 6 H 1S -0.03011 0.00284 -0.02562 0.09699 -0.05355 27 2S -0.06618 0.00631 -0.60814 1.90623 -1.05270 28 3PX -0.00219 0.00021 0.01375 -0.00151 0.00080 29 3PY -0.00103 0.00117 0.00311 0.00496 0.00655 30 3PZ 0.00092 0.00150 -0.00208 0.00509 0.01085 31 7 B 1S 0.00000 0.00001 0.02070 -0.00001 -0.00010 32 2S 0.00000 -0.00002 0.03922 0.00000 -0.00005 33 2PX 0.00000 0.00001 0.22916 0.00000 -0.00055 34 2PY -0.02132 -0.01174 0.00005 0.24004 0.02229 35 2PZ 0.01174 -0.02133 0.00063 -0.02230 0.23998 36 3S 0.00003 -0.00007 0.05782 0.00014 0.00052 37 3PX 0.00002 -0.00004 1.88362 0.00003 -0.00570 38 3PY 0.07029 0.03876 0.00042 2.16361 0.20109 39 3PZ -0.03875 0.07026 0.00513 -0.20104 2.16398 40 4XX 0.00000 0.00000 0.01054 0.00000 0.00000 41 4YY 0.00103 -0.00356 -0.01238 -0.00250 -0.01913 42 4ZZ -0.00103 0.00356 -0.01229 0.00250 0.01921 43 4XY 0.00916 0.00505 0.00000 -0.01834 -0.00170 44 4XZ -0.00505 0.00916 -0.00005 0.00170 -0.01836 45 4YZ -0.00410 -0.00119 0.00001 -0.02214 0.00288 46 8 N 1S 0.00000 0.00000 -0.03512 0.00000 0.00011 47 2S 0.00000 0.00000 0.03773 0.00000 -0.00009 48 2PX 0.00002 -0.00007 0.30902 0.00000 -0.00072 49 2PY -0.38852 -0.21404 -0.00002 -0.02548 -0.00239 50 2PZ 0.21404 -0.38852 -0.00012 0.00239 -0.02552 51 3S 0.00003 -0.00001 0.73986 -0.00001 -0.00250 52 3PX 0.00004 -0.00014 0.80906 0.00000 -0.00231 53 3PY -0.76855 -0.42342 -0.00008 -0.34859 -0.03242 54 3PZ 0.42340 -0.76854 -0.00092 0.03239 -0.34863 55 4XX 0.00000 0.00000 -0.02215 0.00000 0.00007 56 4YY 0.00421 -0.01456 -0.00681 0.00014 0.00112 57 4ZZ -0.00421 0.01456 -0.00681 -0.00014 -0.00106 58 4XY -0.00711 -0.00392 0.00001 0.04200 0.00390 59 4XZ 0.00392 -0.00711 0.00010 -0.00390 0.04202 60 4YZ -0.01681 -0.00486 0.00000 0.00123 -0.00016 16 17 18 19 20 V V V V V Eigenvalues -- 0.29802 0.45128 0.45129 0.49988 0.67092 1 1 H 1S 0.00590 -0.12010 0.00879 0.21868 0.13912 2 2S -0.11874 -0.10358 0.00758 -0.16218 -0.00785 3 3PX -0.00600 0.02467 -0.00180 0.04240 0.02900 4 3PY 0.00048 0.00078 0.01854 0.00102 -0.00013 5 3PZ 0.00654 -0.00785 -0.00080 0.01375 -0.00160 6 2 H 1S 0.00579 0.05253 -0.10847 0.21849 0.13684 7 2S -0.11879 0.04510 -0.09335 -0.16194 -0.00612 8 3PX -0.00598 -0.01076 0.02226 0.04243 0.02894 9 3PY 0.00542 0.01223 -0.00125 0.01139 -0.00134 10 3PZ -0.00369 0.01192 0.01064 -0.00777 0.00073 11 3 H 1S 0.00578 0.06776 0.09967 0.21846 0.13660 12 2S -0.11880 0.05819 0.08578 -0.16187 -0.00595 13 3PX -0.00598 -0.01388 -0.02046 0.04243 0.02894 14 3PY -0.00590 -0.01063 -0.00127 -0.01242 0.00141 15 3PZ -0.00285 0.01195 -0.01221 -0.00600 0.00053 16 4 H 1S 0.05704 0.26526 -0.01939 0.04903 -0.20131 17 2S -1.73574 -0.11138 0.00815 0.00387 -1.17781 18 3PX 0.00126 -0.01425 0.00104 0.00885 -0.01456 19 3PY -0.00012 0.00151 -0.00476 0.00139 0.00031 20 3PZ -0.00165 0.02493 -0.00148 0.01869 0.00409 21 5 H 1S 0.05712 -0.14935 -0.21999 0.04904 -0.20092 22 2S -1.73480 0.06299 0.09240 0.00389 -1.18069 23 3PX 0.00126 0.00802 0.01181 0.00886 -0.01440 24 3PY 0.00148 0.01435 0.01754 -0.01687 -0.00367 25 3PZ 0.00071 0.00266 0.01136 -0.00814 -0.00172 26 6 H 1S 0.05712 -0.11577 0.23937 0.04905 -0.20095 27 2S -1.73493 0.04892 -0.10054 0.00392 -1.18050 28 3PX 0.00126 0.00622 -0.01286 0.00886 -0.01442 29 3PY -0.00136 -0.01137 0.01751 0.01549 0.00338 30 3PZ 0.00093 0.00269 -0.01437 -0.01054 -0.00224 31 7 B 1S -0.17483 0.00001 0.00000 0.00952 -0.14288 32 2S 0.31891 0.00014 0.00000 -0.50929 -1.12987 33 2PX 0.09203 0.00033 -0.00004 1.04516 -0.35626 34 2PY -0.00001 -0.14135 -0.95454 0.00002 -0.00007 35 2PZ -0.00001 -0.95451 0.14135 0.00035 -0.00058 36 3S 4.21973 -0.00057 0.00000 0.14671 3.87470 37 3PX 0.01820 -0.00059 0.00003 -0.82068 1.11127 38 3PY -0.00009 0.17800 1.20198 0.00002 0.00042 39 3PZ -0.00026 1.20184 -0.17799 -0.00035 0.00312 40 4XX 0.04274 0.00002 0.00000 -0.03766 -0.19629 41 4YY 0.04600 -0.02138 -0.00161 -0.03494 -0.00275 42 4ZZ 0.04599 0.02137 0.00161 -0.03496 -0.00258 43 4XY 0.00000 -0.00155 -0.01047 0.00000 0.00004 44 4XZ 0.00000 -0.01048 0.00155 0.00000 0.00029 45 4YZ 0.00000 0.00186 -0.02470 0.00000 0.00000 46 8 N 1S 0.04691 0.00000 0.00000 -0.02039 0.03028 47 2S -0.06007 0.00006 0.00000 0.10093 -0.23426 48 2PX -0.07584 0.00006 0.00000 -0.02211 -0.63258 49 2PY 0.00000 0.01187 0.08013 0.00001 0.00014 50 2PZ 0.00001 0.08008 -0.01185 -0.00001 0.00085 51 3S -0.83101 -0.00012 0.00000 -0.06650 -0.03526 52 3PX -0.68232 0.00006 -0.00001 0.69255 0.70578 53 3PY 0.00002 -0.01837 -0.12405 -0.00001 -0.00035 54 3PZ 0.00008 -0.12394 0.01835 0.00002 -0.00216 55 4XX 0.02598 -0.00003 0.00001 -0.14159 -0.00764 56 4YY 0.01056 0.02823 0.00211 0.07872 -0.00901 57 4ZZ 0.01059 -0.02818 -0.00212 0.07876 -0.00834 58 4XY 0.00000 0.00027 0.00184 0.00000 -0.00003 59 4XZ -0.00002 0.00184 -0.00027 0.00001 -0.00018 60 4YZ 0.00000 -0.00245 0.03255 0.00000 0.00003 21 22 23 24 25 V V V V V Eigenvalues -- 0.69322 0.69326 0.73652 0.75664 0.75665 1 1 H 1S -0.03724 0.83454 0.56930 0.29008 0.06656 2 2S 0.03446 -0.77280 -0.64622 -1.35790 -0.31212 3 3PX -0.00024 0.00530 -0.02101 -0.04984 -0.01146 4 3PY -0.08489 -0.00435 0.00509 0.00463 0.01750 5 3PZ 0.00663 -0.00738 0.06883 0.11113 0.02433 6 2 H 1S 0.74180 -0.38602 0.56843 -0.20335 0.21789 7 2S -0.68657 0.35672 -0.64446 0.95060 -1.02003 8 3PX 0.00473 -0.00255 -0.02098 0.03490 -0.03744 9 3PY -0.02772 -0.03966 0.05695 -0.05772 0.07519 10 3PZ -0.02866 -0.06452 -0.03881 0.05349 -0.03792 11 3 H 1S -0.70475 -0.45043 0.56819 -0.08772 -0.28496 12 2S 0.65222 0.41644 -0.64393 0.40942 1.33305 13 3PX -0.00450 -0.00295 -0.02097 0.01503 0.04895 14 3PY -0.02573 0.02756 -0.06202 0.02351 0.10033 15 3PZ 0.03850 -0.06650 -0.02997 0.02839 0.04319 16 4 H 1S 0.00451 -0.10077 0.10921 0.09012 0.02071 17 2S -0.03385 0.76555 0.38521 -0.06624 -0.01541 18 3PX 0.00158 -0.03540 -0.00686 0.03354 0.00772 19 3PY 0.01953 0.00157 -0.00118 0.00211 -0.00530 20 3PZ -0.00187 0.00938 -0.01584 0.01134 0.00304 21 5 H 1S 0.08543 0.05485 0.10944 -0.02719 -0.08854 22 2S -0.64371 -0.40879 0.38433 0.01940 0.06449 23 3PX 0.02994 0.01914 -0.00686 -0.01011 -0.03295 24 3PY 0.01180 -0.00258 0.01434 0.00544 0.00938 25 3PZ -0.00602 0.01713 0.00691 -0.00338 0.00636 26 6 H 1S -0.08992 0.04703 0.10943 -0.06312 0.06772 27 2S 0.67772 -0.35002 0.38449 0.04569 -0.04958 28 3PX -0.03151 0.01641 -0.00686 -0.02349 0.02522 29 3PY 0.01207 0.00618 -0.01316 -0.00894 0.00493 30 3PZ 0.00273 0.01687 0.00895 0.00108 -0.00802 31 7 B 1S 0.00001 0.00030 0.01952 -0.00006 -0.00002 32 2S 0.00004 0.00174 0.46117 -0.00025 -0.00015 33 2PX 0.00003 0.00077 -0.29374 0.00000 0.00004 34 2PY -0.16855 -0.02007 -0.00006 0.01462 -0.09537 35 2PZ 0.02007 -0.16850 -0.00024 -0.09534 -0.01461 36 3S -0.00010 -0.00619 -1.57636 0.00051 0.00036 37 3PX -0.00010 -0.00304 0.12998 0.00071 0.00021 38 3PY 1.12291 0.13369 0.00015 0.01641 -0.10675 39 3PZ -0.13364 1.12334 0.00049 -0.10671 -0.01649 40 4XX 0.00002 0.00049 -0.07316 -0.00012 -0.00003 41 4YY -0.00395 -0.03804 0.05100 0.01121 0.00439 42 4ZZ 0.00394 0.03798 0.05093 -0.01121 -0.00440 43 4XY 0.12281 0.01462 0.00003 -0.00346 0.02256 44 4XZ -0.01461 0.12271 0.00009 0.02262 0.00346 45 4YZ -0.04380 0.00457 0.00000 -0.00507 0.01287 46 8 N 1S -0.00001 -0.00008 0.04097 -0.00002 -0.00001 47 2S 0.00006 0.00087 -0.74806 0.00044 0.00024 48 2PX 0.00005 0.00144 0.20001 -0.00074 -0.00027 49 2PY 0.19037 0.02259 -0.00019 0.14340 -0.93551 50 2PZ -0.02265 0.19048 -0.00058 -0.93549 -0.14340 51 3S -0.00009 -0.00111 1.72935 -0.00092 -0.00052 52 3PX -0.00011 -0.00222 -0.14845 0.00140 0.00049 53 3PY -0.69025 -0.08205 0.00028 -0.26516 1.72985 54 3PZ 0.08213 -0.69057 0.00084 1.72977 0.26520 55 4XX 0.00001 0.00006 -0.11087 0.00008 0.00004 56 4YY -0.01874 -0.18046 -0.03127 -0.05080 -0.01991 57 4ZZ 0.01874 0.18054 -0.03098 0.05083 0.01993 58 4XY -0.09822 -0.01170 -0.00003 0.01235 -0.08058 59 4XZ 0.01168 -0.09810 -0.00009 -0.08058 -0.01235 60 4YZ -0.20836 0.02165 -0.00001 0.02301 -0.05863 26 27 28 29 30 V V V V V Eigenvalues -- 0.86743 0.97680 0.97680 1.13698 1.20114 1 1 H 1S -0.04259 -0.11377 0.05335 -0.04700 0.01215 2 2S -0.88617 -0.18482 0.08669 0.02457 0.00079 3 3PX -0.00447 -0.00489 0.00229 0.02171 0.01410 4 3PY 0.00224 -0.02852 -0.06114 -0.00033 0.17143 5 3PZ 0.03015 0.00375 0.00376 -0.00447 -0.00728 6 2 H 1S -0.04245 0.10292 0.07193 -0.04697 -0.10445 7 2S -0.88551 0.16744 0.11667 0.02440 -0.00693 8 3PX -0.00447 0.00442 0.00306 0.02167 -0.12097 9 3PY 0.02496 0.02054 -0.03210 -0.00376 0.00088 10 3PZ -0.01693 0.03285 -0.04530 0.00249 0.08391 11 3 H 1S -0.04242 0.01055 -0.12512 -0.04696 0.09228 12 2S -0.88545 0.01736 -0.20331 0.02438 0.00612 13 3PX -0.00447 0.00047 -0.00535 0.02167 0.10686 14 3PY -0.02718 -0.02917 -0.00414 0.00408 0.00720 15 3PZ -0.01306 0.06080 0.00439 0.00191 -0.10942 16 4 H 1S -0.22299 -0.66075 0.30983 0.63018 -0.01767 17 2S -1.09435 1.73802 -0.81487 -1.79985 0.03615 18 3PX 0.01086 -0.04278 0.02006 0.00436 0.00909 19 3PY 0.00107 0.02461 0.03472 -0.00708 0.12845 20 3PZ 0.01445 0.09068 -0.04595 -0.09542 -0.00338 21 5 H 1S -0.22335 0.06215 -0.72741 0.63013 -0.13372 22 2S -1.09376 -0.16371 1.91296 -1.79916 0.27379 23 3PX 0.01086 0.00404 -0.04700 0.00427 0.06901 24 3PY -0.01308 0.02598 -0.08985 0.08615 -0.00879 25 3PZ -0.00629 -0.03390 -0.04734 0.04154 -0.08871 26 6 H 1S -0.22331 0.59896 0.41743 0.63014 0.15134 27 2S -1.09389 -1.57528 -1.09749 -1.79920 -0.30985 28 3PX 0.01086 0.03872 0.02695 0.00427 -0.07810 29 3PY 0.01200 -0.08258 -0.02877 -0.07908 -0.01408 30 3PZ -0.00815 0.02720 0.06126 0.05380 0.07278 31 7 B 1S -0.07645 0.00001 0.00000 0.05320 0.00000 32 2S -1.46678 -0.00051 0.00031 -1.55866 0.00002 33 2PX 0.08260 0.00018 -0.00010 -0.37786 0.00002 34 2PY 0.00001 0.20321 0.53272 0.00000 0.16860 35 2PZ 0.00002 -0.53267 0.20318 -0.00005 -0.03083 36 3S 5.86345 0.00125 -0.00082 4.87970 -0.00009 37 3PX -0.79693 -0.00057 0.00031 0.67928 -0.00001 38 3PY -0.00007 -0.52427 -1.37457 -0.00003 -0.34200 39 3PZ -0.00001 1.37488 -0.52442 -0.00007 0.06250 40 4XX 0.18415 -0.00003 0.00002 -0.16799 0.00000 41 4YY -0.09811 0.27229 -0.18099 0.16049 -0.01401 42 4ZZ -0.09796 -0.27223 0.18096 0.16049 0.01401 43 4XY 0.00000 -0.10732 -0.28143 -0.00005 0.49576 44 4XZ 0.00003 0.28177 -0.10749 -0.00043 -0.09058 45 4YZ 0.00000 -0.20901 -0.31456 0.00001 -0.39163 46 8 N 1S 0.00291 -0.00002 0.00001 -0.00236 0.00000 47 2S -0.39681 0.00018 -0.00010 0.29648 -0.00003 48 2PX 0.66619 0.00018 -0.00010 0.19273 0.00000 49 2PY -0.00009 0.01405 0.03678 0.00000 -0.00988 50 2PZ -0.00050 -0.03667 0.01400 -0.00004 0.00179 51 3S 0.10988 -0.00050 0.00028 -0.89661 0.00009 52 3PX -2.16444 -0.00026 0.00016 -0.41276 0.00001 53 3PY 0.00020 -0.07726 -0.20237 0.00000 0.23739 54 3PZ 0.00113 0.20211 -0.07714 0.00001 -0.04333 55 4XX -0.10559 -0.00002 0.00001 -0.00617 0.00000 56 4YY -0.03672 0.07779 -0.05168 0.05856 0.00823 57 4ZZ -0.03682 -0.07775 0.05166 0.05868 -0.00824 58 4XY 0.00000 0.04267 0.11189 0.00002 -0.33819 59 4XZ -0.00002 -0.11200 0.04272 0.00016 0.06181 60 4YZ 0.00000 -0.05966 -0.08980 0.00001 0.23004 31 32 33 34 35 V V V V V Eigenvalues -- 1.20117 1.43830 1.58540 1.58548 1.78212 1 1 H 1S -0.11341 -0.54153 -0.23461 0.01690 0.05944 2 2S -0.00738 -0.07474 -0.07796 0.00564 -0.10511 3 3PX -0.13156 0.03454 0.32718 -0.02367 -0.01185 4 3PY 0.01461 -0.00046 0.00474 -0.07116 0.00300 5 3PZ -0.05173 -0.00643 0.13325 -0.00440 0.04036 6 2 H 1S 0.04631 -0.54171 0.10182 -0.21129 0.05964 7 2S 0.00324 -0.07498 0.03428 -0.07048 -0.10508 8 3PX 0.05356 0.03495 -0.14298 0.29516 -0.01225 9 3PY 0.10571 -0.00513 -0.08409 0.08205 0.03332 10 3PZ 0.11876 0.00360 -0.01989 -0.09326 -0.02263 11 3 H 1S 0.06740 -0.54172 0.13117 0.19432 0.05962 12 2S 0.00463 -0.07502 0.04409 0.06484 -0.10506 13 3PX 0.07798 0.03500 -0.18398 -0.27148 -0.01228 14 3PY -0.08751 0.00558 0.09308 0.08237 -0.03626 15 3PZ 0.11240 0.00277 -0.02019 0.08393 -0.01747 16 4 H 1S 0.16504 0.13244 -0.28621 0.02074 0.33912 17 2S -0.33781 0.72533 -0.26025 0.01888 -0.26851 18 3PX -0.08487 -0.00326 -0.21980 0.01589 0.14558 19 3PY 0.00947 -0.00048 0.00070 0.04617 -0.00200 20 3PZ -0.05814 -0.00640 -0.03553 -0.00086 -0.02705 21 5 H 1S -0.09731 0.13215 0.16105 0.23732 0.33932 22 2S 0.19953 0.72512 0.14778 0.21668 -0.26838 23 3PX 0.05034 -0.00362 0.12362 0.18240 0.14548 24 3PY -0.07585 0.00584 -0.03450 -0.01514 0.02455 25 3PZ 0.07925 0.00281 0.02582 -0.03606 0.01190 26 6 H 1S -0.06677 0.13219 0.12522 -0.25801 0.33935 27 2S 0.13710 0.72519 0.11505 -0.23552 -0.26839 28 3PX 0.03458 -0.00358 0.09610 -0.19829 0.14549 29 3PY 0.08568 -0.00536 0.03615 -0.01501 -0.02252 30 3PZ 0.08452 0.00363 0.02568 0.03457 0.01540 31 7 B 1S 0.00005 0.06247 0.00008 0.00000 0.00113 32 2S -0.00023 0.40793 0.00073 -0.00002 -0.51395 33 2PX -0.00025 0.42517 0.00053 0.00002 -0.01648 34 2PY 0.03082 0.00002 -0.02238 -0.15183 0.00001 35 2PZ 0.16870 0.00013 -0.15200 0.02238 -0.00004 36 3S 0.00069 -4.27048 -0.00503 -0.00011 0.78150 37 3PX 0.00031 0.93265 0.00136 0.00002 -0.39386 38 3PY -0.06248 0.00011 -0.09775 -0.66355 -0.00002 39 3PZ -0.34232 0.00024 -0.66359 0.09772 -0.00035 40 4XX -0.00014 -0.23269 -0.00060 0.00001 0.86488 41 4YY -0.33946 0.10438 -0.35870 -0.02727 -0.40833 42 4ZZ 0.33963 0.10402 0.35932 0.02726 -0.40800 43 4XY 0.09059 -0.00005 0.05000 0.33981 0.00004 44 4XZ 0.49555 -0.00020 0.33933 -0.04998 0.00033 45 4YZ 0.01631 0.00001 0.03155 -0.41432 0.00004 46 8 N 1S 0.00002 -0.13649 -0.00014 0.00000 0.02490 47 2S 0.00040 -1.70908 -0.00134 -0.00008 -0.40315 48 2PX 0.00005 -0.14264 0.00003 -0.00002 -0.44233 49 2PY -0.00180 0.00003 -0.02209 -0.14996 0.00001 50 2PZ -0.00988 0.00020 -0.14997 0.02208 -0.00002 51 3S -0.00090 5.11022 0.00478 0.00019 0.03084 52 3PX 0.00012 1.15804 0.00139 0.00006 0.17487 53 3PY 0.04336 -0.00010 0.10683 0.72535 0.00001 54 3PZ 0.23733 -0.00065 0.72522 -0.10679 0.00035 55 4XX 0.00003 -0.39841 -0.00040 -0.00001 0.27526 56 4YY 0.19912 -0.21588 -0.24592 -0.01870 -0.15402 57 4ZZ -0.19892 -0.21632 0.24566 0.01867 -0.15383 58 4XY -0.06180 -0.00007 0.06353 0.43127 0.00000 59 4XZ -0.33817 -0.00041 0.43147 -0.06355 0.00010 60 4YZ -0.00942 -0.00001 0.02151 -0.28396 0.00003 36 37 38 39 40 V V V V V Eigenvalues -- 1.94176 1.94191 1.95622 2.01272 2.01277 1 1 H 1S -0.00792 0.24870 0.00005 -0.02954 -0.58310 2 2S 0.00190 -0.05986 -0.00001 0.00960 0.18971 3 3PX -0.00613 0.19352 0.00000 0.00461 0.09212 4 3PY -0.04225 0.01230 0.57919 -0.18063 -0.01658 5 3PZ -0.00273 0.18357 -0.04291 -0.00430 -0.34776 6 2 H 1S -0.21131 -0.13133 -0.00020 -0.49025 0.31712 7 2S 0.05083 0.03156 0.00005 0.15947 -0.10320 8 3PX -0.16437 -0.10194 -0.00013 0.07737 -0.05017 9 3PY -0.14143 -0.06028 -0.32690 -0.29688 0.07147 10 3PZ 0.06989 0.08401 -0.48012 0.08394 -0.23141 11 3 H 1S 0.21926 -0.11751 0.00015 0.51980 0.26600 12 2S -0.05273 0.02822 -0.00003 -0.16906 -0.08654 13 3PX 0.17047 -0.09137 0.00013 -0.08202 -0.04213 14 3PY -0.15446 0.06222 -0.25254 -0.31504 -0.07342 15 3PZ -0.05289 0.07105 0.52310 -0.06113 -0.21315 16 4 H 1S -0.02422 0.76458 -0.00010 0.01396 0.27814 17 2S 0.00928 -0.29455 0.00008 -0.01602 -0.31705 18 3PX 0.00300 -0.09403 0.00000 0.00326 0.06391 19 3PY 0.13050 -0.01340 0.00101 -0.12545 -0.00231 20 3PZ -0.00217 -0.23592 -0.00004 0.00345 -0.11650 21 5 H 1S 0.67425 -0.36115 0.00022 -0.24754 -0.12684 22 2S -0.25974 0.13928 -0.00007 0.28208 0.14430 23 3PX -0.08299 0.04457 -0.00004 -0.05709 -0.02912 24 3PY 0.21442 -0.05056 -0.00037 -0.11816 0.00079 25 3PZ 0.03496 -0.15209 0.00092 0.00652 -0.12379 26 6 H 1S -0.65002 -0.40306 -0.00013 0.23361 -0.15110 27 2S 0.25039 0.15538 0.00007 -0.26614 0.17202 28 3PX 0.07998 0.04977 0.00004 0.05384 -0.03473 29 3PY 0.20475 0.04062 -0.00050 -0.11916 -0.00707 30 3PZ -0.05608 -0.16173 -0.00081 -0.00133 -0.12278 31 7 B 1S 0.00000 0.00003 0.00000 0.00000 0.00001 32 2S -0.00003 -0.00006 0.00003 -0.00006 -0.00037 33 2PX 0.00000 -0.00018 0.00000 0.00001 0.00001 34 2PY -0.25407 0.01079 -0.00008 0.07222 0.00172 35 2PZ 0.01077 0.25416 -0.00002 -0.00173 0.07233 36 3S 0.00010 -0.00013 -0.00009 0.00006 0.00066 37 3PX -0.00001 -0.00016 0.00000 0.00002 0.00011 38 3PY -0.21733 0.00916 -0.00009 -0.25959 -0.00607 39 3PZ 0.00917 0.21713 0.00001 0.00602 -0.25972 40 4XX 0.00004 -0.00011 0.00000 0.00002 0.00003 41 4YY -0.09737 0.53531 -0.00008 0.02844 0.14182 42 4ZZ 0.09733 -0.53514 0.00008 -0.02843 -0.14170 43 4XY -0.47460 0.02016 -0.00011 0.24523 0.00580 44 4XZ 0.02013 0.47485 -0.00006 -0.00581 0.24549 45 4YZ -0.61851 -0.11232 -0.00015 0.16360 -0.03290 46 8 N 1S 0.00000 0.00001 0.00000 0.00000 0.00000 47 2S 0.00001 -0.00009 -0.00001 -0.00002 0.00000 48 2PX -0.00002 0.00003 0.00000 -0.00002 -0.00006 49 2PY -0.12899 0.00543 -0.00009 -0.26021 -0.00609 50 2PZ 0.00544 0.12913 0.00002 0.00608 -0.26019 51 3S -0.00005 0.00001 0.00002 0.00002 -0.00002 52 3PX 0.00001 -0.00017 0.00001 0.00006 0.00014 53 3PY 0.30859 -0.01299 0.00022 0.59851 0.01401 54 3PZ -0.01300 -0.30870 -0.00006 -0.01395 0.59847 55 4XX 0.00000 -0.00001 0.00000 0.00000 -0.00002 56 4YY -0.03363 0.18522 0.00002 -0.09208 -0.45768 57 4ZZ 0.03363 -0.18515 -0.00002 0.09208 0.45772 58 4XY -0.15826 0.00663 -0.00012 -0.33356 -0.00782 59 4XZ 0.00666 0.15831 0.00004 0.00780 -0.33329 60 4YZ -0.21360 -0.03893 -0.00019 -0.52843 0.10633 41 42 43 44 45 V V V V V Eigenvalues -- 2.12759 2.25395 2.25399 2.34313 2.45714 1 1 H 1S 0.00000 -0.01610 0.00099 -0.00523 0.00696 2 2S 0.00001 0.27309 -0.01675 0.06641 0.00963 3 3PX 0.00002 0.54712 -0.03345 -0.36983 0.00749 4 3PY -0.00102 -0.00485 -0.32349 0.00648 -0.50031 5 3PZ 0.00008 0.20285 0.01157 0.08805 0.03541 6 2 H 1S -0.00001 0.00898 0.01344 -0.00524 -0.12367 7 2S 0.00001 -0.15083 -0.22803 0.06675 -0.17097 8 3PX -0.00004 -0.30302 -0.45721 -0.36942 -0.13311 9 3PY 0.00054 0.05976 -0.24019 0.07280 -0.10433 10 3PZ 0.00082 0.28648 -0.05282 -0.04984 -0.20594 11 3 H 1S 0.00001 0.00727 -0.01446 -0.00523 0.11669 12 2S -0.00001 -0.12187 0.24469 0.06686 0.16134 13 3PX 0.00003 -0.24496 0.49086 -0.36927 0.12565 14 3PY 0.00042 -0.04479 -0.22603 -0.07938 -0.09329 15 3PZ -0.00089 0.30067 0.05139 -0.03852 0.25760 16 4 H 1S 0.00004 0.04240 -0.00258 -0.03130 -0.00871 17 2S -0.00002 -0.32444 0.01984 0.21593 0.01963 18 3PX 0.00000 0.44624 -0.02736 -0.15029 -0.02118 19 3PY 0.57921 0.00759 -0.10896 -0.00319 0.46293 20 3PZ -0.04299 0.19231 -0.00376 -0.04277 -0.04263 21 5 H 1S 0.00006 -0.01906 0.03821 -0.03132 -0.14601 22 2S -0.00009 0.14529 -0.29109 0.21575 0.32911 23 3PX -0.00014 -0.19972 0.40056 -0.14981 -0.35501 24 3PY -0.25237 0.03517 -0.17628 0.03835 0.23431 25 3PZ 0.52314 0.12473 -0.03123 0.01841 -0.16750 26 6 H 1S -0.00010 -0.02355 -0.03559 -0.03134 0.15472 27 2S 0.00012 0.17972 0.27108 0.21585 -0.34875 28 3PX 0.00014 -0.24715 -0.37309 -0.14993 0.37617 29 3PY -0.32680 -0.03701 -0.16649 -0.03527 0.24056 30 3PZ -0.48020 0.13454 0.04070 0.02389 0.09307 31 7 B 1S 0.00000 0.00003 -0.00001 0.03902 0.00000 32 2S 0.00000 -0.00020 0.00008 -0.68979 -0.00002 33 2PX 0.00000 0.00048 -0.00017 0.98885 0.00002 34 2PY -0.00006 0.00177 -0.13794 -0.00002 -0.12742 35 2PZ 0.00001 0.13794 0.00177 -0.00007 0.01589 36 3S -0.00001 -0.00146 0.00043 -1.85606 0.00001 37 3PX 0.00000 0.00079 -0.00018 0.75583 0.00001 38 3PY 0.00008 -0.00475 0.36958 0.00008 -0.55573 39 3PZ 0.00000 -0.36973 -0.00471 0.00014 0.06936 40 4XX 0.00000 -0.00061 0.00015 -0.56230 0.00000 41 4YY 0.00002 -0.04625 0.00979 0.32886 0.01873 42 4ZZ -0.00002 0.04692 -0.00994 0.32882 -0.01874 43 4XY -0.00005 0.00030 -0.02403 -0.00002 0.52717 44 4XZ 0.00003 0.02385 0.00030 0.00002 -0.06579 45 4YZ -0.00006 0.01142 0.05357 0.00000 0.21988 46 8 N 1S 0.00000 -0.00007 0.00002 -0.10772 0.00000 47 2S 0.00000 0.00009 0.00002 -0.31996 -0.00002 48 2PX 0.00000 0.00012 -0.00001 -0.03698 0.00000 49 2PY 0.00000 0.00117 -0.09204 0.00000 -0.01309 50 2PZ 0.00000 0.09195 0.00118 0.00003 0.00164 51 3S 0.00000 0.00122 -0.00040 2.36349 0.00004 52 3PX 0.00000 0.00105 -0.00033 1.73860 0.00002 53 3PY 0.00000 -0.00534 0.41696 0.00009 0.75853 54 3PZ -0.00001 -0.41691 -0.00537 0.00025 -0.09465 55 4XX 0.00000 0.00017 -0.00011 0.71882 0.00001 56 4YY 0.00000 -0.06388 0.01355 -0.46827 0.01134 57 4ZZ 0.00000 0.06351 -0.01341 -0.46843 -0.01136 58 4XY 0.00000 -0.00436 0.33999 0.00005 0.23787 59 4XZ -0.00001 -0.33997 -0.00437 0.00014 -0.02968 60 4YZ 0.00000 0.01561 0.07332 0.00000 0.13354 46 47 48 49 50 V V V V V Eigenvalues -- 2.45729 2.57999 2.68565 2.73393 2.73397 1 1 H 1S -0.13887 -0.02508 -0.01527 -0.00049 0.01279 2 2S -0.19164 -0.16786 0.03224 -0.00529 0.13576 3 3PX -0.14912 0.50137 0.06008 0.01262 -0.32291 4 3PY -0.02265 0.02161 -0.00204 0.63001 0.01416 5 3PZ 0.03500 0.29208 -0.02849 -0.04120 -0.14170 6 2 H 1S 0.06341 -0.02498 -0.01527 0.01139 -0.00603 7 2S 0.08757 -0.16783 0.03248 0.12027 -0.06340 8 3PX 0.06774 0.50117 0.05991 -0.28593 0.15069 9 3PY -0.26419 0.24196 -0.02402 0.06291 0.36866 10 3PZ -0.36093 -0.16502 0.01610 0.31335 0.42512 11 3 H 1S 0.07546 -0.02497 -0.01528 -0.01090 -0.00687 12 2S 0.10433 -0.16783 0.03244 -0.11505 -0.07248 13 3PX 0.08082 0.50114 0.05993 0.27334 0.17254 14 3PY 0.19976 -0.26367 0.02615 0.03938 -0.29976 15 3PZ -0.37200 -0.12752 0.01231 -0.35518 0.44860 16 4 H 1S 0.17390 -0.02179 0.09304 -0.00336 0.08616 17 2S -0.39217 0.09566 -0.16762 0.00548 -0.14052 18 3PX 0.42212 -0.05465 -0.59286 -0.00399 0.10293 19 3PY 0.03543 0.00352 -0.01465 0.32999 0.00565 20 3PZ 0.16234 0.04763 -0.19757 -0.02070 -0.09687 21 5 H 1S -0.09434 -0.02191 0.09322 -0.07283 -0.04587 22 2S 0.21278 0.09611 -0.16793 0.11877 0.07493 23 3PX -0.22969 -0.05495 -0.59282 -0.08735 -0.05566 24 3PY -0.08933 -0.04293 0.17850 0.00349 -0.16775 25 3PZ 0.39084 -0.02049 0.08536 -0.19420 0.23003 26 6 H 1S -0.07927 -0.02192 0.09322 0.07615 -0.04010 27 2S 0.17886 0.09609 -0.16793 -0.12423 0.06548 28 3PX -0.19309 -0.05494 -0.59282 0.09151 -0.04861 29 3PY 0.17092 0.03943 -0.16397 0.01652 0.20169 30 3PZ 0.38464 -0.02661 0.11079 0.17523 0.21699 31 7 B 1S 0.00002 -0.02234 -0.01754 0.00000 0.00001 32 2S -0.00023 0.37183 0.17073 -0.00001 0.00012 33 2PX -0.00014 0.16878 -0.02221 0.00000 0.00014 34 2PY -0.01590 0.00001 0.00001 -0.18993 -0.02158 35 2PZ -0.12724 0.00005 0.00024 0.02157 -0.19005 36 3S 0.00029 -0.18682 0.31953 0.00003 -0.00013 37 3PX 0.00031 0.04254 0.33099 -0.00005 0.00029 38 3PY -0.06936 -0.00005 0.00003 -0.03359 -0.00381 39 3PZ -0.55636 -0.00043 0.00030 0.00381 -0.03376 40 4XX 0.00028 -0.50504 0.67711 -0.00009 0.00040 41 4YY 0.19029 -0.07923 -0.41622 0.02637 0.23994 42 4ZZ -0.19021 -0.07939 -0.41547 -0.02630 -0.24042 43 4XY 0.06579 0.00001 0.00002 0.09639 0.01099 44 4XZ 0.52735 0.00014 0.00025 -0.01096 0.09661 45 4YZ -0.02157 -0.00003 0.00008 0.27721 -0.03047 46 8 N 1S 0.00000 -0.05323 0.00114 -0.00001 -0.00004 47 2S 0.00010 0.05615 -0.08337 0.00003 -0.00002 48 2PX -0.00001 0.14980 -0.13107 0.00002 -0.00008 49 2PY -0.00164 0.00000 0.00002 0.03396 0.00388 50 2PZ -0.01312 0.00001 0.00015 -0.00385 0.03393 51 3S -0.00017 0.71636 0.03942 0.00003 0.00053 52 3PX 0.00015 -0.43089 -0.13696 -0.00003 -0.00012 53 3PY 0.09469 0.00006 -0.00005 -0.26501 -0.02997 54 3PZ 0.75866 0.00033 0.00003 0.03001 -0.26474 55 4XX -0.00042 0.60885 -0.27985 0.00005 -0.00002 56 4YY 0.11586 -0.39976 0.04958 -0.05486 -0.50059 57 4ZZ -0.11560 -0.39994 0.04918 0.05480 0.50031 58 4XY 0.02969 -0.00007 0.00001 0.53315 0.06047 59 4XZ 0.23759 -0.00025 -0.00029 -0.06049 0.53343 60 4YZ -0.01311 0.00000 -0.00009 -0.57811 0.06320 51 52 53 54 55 V V V V V Eigenvalues -- 2.87487 2.87496 2.94155 3.25565 3.25566 1 1 H 1S -0.17769 -0.00393 -0.27884 0.47135 -0.45641 2 2S -0.33576 -0.00743 -0.47567 0.34874 -0.33770 3 3PX -0.35074 -0.00781 -0.18772 0.18805 -0.18210 4 3PY 0.02379 -0.03709 0.04551 -0.11891 -0.02767 5 3PZ 0.30923 0.00963 0.61412 -0.63601 0.62643 6 2 H 1S 0.08543 0.15601 -0.27899 -0.63058 -0.17987 7 2S 0.16123 0.29451 -0.47580 -0.46609 -0.13317 8 3PX 0.16870 0.30777 -0.18802 -0.25145 -0.07183 9 3PY -0.10449 -0.23517 0.50920 0.72703 0.14723 10 3PZ 0.11120 0.13815 -0.34655 -0.46059 -0.21985 11 3 H 1S 0.09227 -0.15210 -0.27898 0.15947 0.63606 12 2S 0.17413 -0.28713 -0.47577 0.11808 0.47011 13 3PX 0.18222 -0.29998 -0.18805 0.06371 0.25365 14 3PY 0.13084 -0.24754 -0.55469 0.15259 0.79228 15 3PZ 0.09900 -0.09761 -0.26767 0.18442 0.35452 16 4 H 1S -0.12770 -0.00283 -0.05021 0.21706 -0.21007 17 2S 0.14272 0.00318 -0.02998 0.18577 -0.17984 18 3PX 0.46912 0.01040 0.03882 0.04089 -0.03968 19 3PY -0.01410 0.65828 -0.00571 0.19275 0.14845 20 3PZ 0.00760 -0.04870 -0.07663 0.32869 -0.34295 21 5 H 1S 0.06616 -0.10914 -0.05023 0.07311 0.29520 22 2S -0.07409 0.12194 -0.03005 0.06280 0.25215 23 3PX -0.24301 0.40076 0.03892 0.01422 0.05421 24 3PY 0.24811 0.14408 0.06925 -0.00208 -0.44488 25 3PZ -0.50684 -0.31080 0.03345 -0.26072 -0.14964 26 6 H 1S 0.06125 0.11197 -0.05023 -0.29260 -0.08258 27 2S -0.06862 -0.12510 -0.03004 -0.24995 -0.07089 28 3PX -0.22501 -0.41116 0.03895 -0.05374 -0.01597 29 3PY -0.32824 0.17404 -0.06355 -0.41878 0.02297 30 3PZ -0.47687 0.26528 0.04327 0.20513 0.26491 31 7 B 1S 0.00004 0.00000 0.03149 0.00006 -0.00007 32 2S -0.00037 0.00002 -0.17353 0.00108 -0.00113 33 2PX 0.00000 -0.00003 -0.32546 0.00125 -0.00132 34 2PY -0.01596 0.16514 0.00000 -0.30423 -0.36470 35 2PZ -0.16523 -0.01596 0.00006 0.36432 -0.30378 36 3S 0.00030 0.00001 0.45271 -0.00017 0.00024 37 3PX -0.00036 -0.00001 -0.25305 0.00034 -0.00037 38 3PY 0.02047 -0.21197 0.00001 -0.15547 -0.18636 39 3PZ 0.21213 0.02048 0.00007 0.18618 -0.15531 40 4XX -0.00031 0.00000 0.54701 -0.00061 0.00064 41 4YY -0.53463 0.06773 0.12191 0.05479 -0.07130 42 4ZZ 0.53555 -0.06776 0.12183 -0.05213 0.06847 43 4XY 0.04746 -0.49198 0.00002 -0.31058 -0.37234 44 4XZ 0.49178 0.04748 -0.00006 0.37200 -0.31025 45 4YZ 0.07824 0.61775 -0.00003 -0.08100 -0.06213 46 8 N 1S -0.00005 -0.00001 -0.17314 0.00004 -0.00004 47 2S 0.00036 0.00003 0.47343 0.00012 -0.00014 48 2PX 0.00018 -0.00001 -0.29649 0.00027 -0.00027 49 2PY 0.02187 -0.22680 0.00001 0.25452 0.30509 50 2PZ 0.22661 0.02186 -0.00002 -0.30522 0.25467 51 3S -0.00002 0.00003 1.21665 -0.00033 0.00028 52 3PX -0.00025 -0.00005 -0.93026 0.00025 -0.00024 53 3PY 0.03945 -0.40928 0.00004 0.55711 0.66778 54 3PZ 0.40895 0.03941 -0.00006 -0.66805 0.55740 55 4XX -0.00004 -0.00003 -1.04074 0.00062 -0.00068 56 4YY -0.28697 0.03624 0.07859 0.38859 -0.50725 57 4ZZ 0.28667 -0.03624 0.07827 -0.38891 0.50765 58 4XY 0.01335 -0.13803 0.00002 -0.48794 -0.58490 59 4XZ 0.13842 0.01342 0.00014 0.58477 -0.48790 60 4YZ 0.04185 0.33137 -0.00002 -0.58561 -0.44830 56 57 58 59 60 V V V V V Eigenvalues -- 3.28269 3.48937 3.48948 3.63269 4.07179 1 1 H 1S -0.02633 -0.00836 -0.33329 -0.00757 0.22607 2 2S -0.11284 -0.00650 -0.25944 -0.11957 -0.15553 3 3PX -0.06835 -0.00527 -0.21082 -0.10098 0.12657 4 3PY 0.00327 0.02521 0.02694 -0.00183 -0.03117 5 3PZ 0.04407 0.00750 0.37166 -0.02459 -0.42042 6 2 H 1S -0.02931 -0.28478 0.17379 -0.00763 0.22613 7 2S -0.11500 -0.22162 0.13518 -0.11961 -0.15553 8 3PX -0.06956 -0.17999 0.10982 -0.10103 0.12667 9 3PY 0.03997 0.27051 -0.14879 -0.02029 -0.34857 10 3PZ -0.02691 -0.16854 0.12672 0.01377 0.23720 11 3 H 1S -0.02944 0.29313 0.15930 -0.00760 0.22616 12 2S -0.11507 0.22811 0.12392 -0.11958 -0.15553 13 3PX -0.06961 0.18527 0.10068 -0.10102 0.12669 14 3PY -0.04365 0.30033 0.15097 0.02211 0.37974 15 3PZ -0.02080 0.13184 0.09693 0.01064 0.18324 16 4 H 1S 0.45578 0.02151 0.86177 0.25660 0.02510 17 2S 0.25030 0.01300 0.52144 -0.55532 0.36391 18 3PX -0.25931 -0.01086 -0.43508 0.00062 0.00864 19 3PY 0.05686 0.00272 0.07596 0.00323 -0.00001 20 3PZ 0.76706 0.02550 1.02404 0.04361 -0.00010 21 5 H 1S 0.45503 -0.75611 -0.41145 0.25709 0.02493 22 2S 0.24959 -0.45820 -0.24982 -0.55489 0.36382 23 3PX -0.25957 0.38170 0.20767 0.00030 0.00897 24 3PY -0.69155 0.81200 0.44152 -0.04008 0.00018 25 3PZ -0.33441 0.39144 0.21374 -0.01937 0.00014 26 6 H 1S 0.45507 0.73466 -0.44866 0.25710 0.02494 27 2S 0.24965 0.44518 -0.27235 -0.55488 0.36384 28 3PX -0.25955 -0.37088 0.22648 0.00030 0.00895 29 3PY 0.63467 0.72424 -0.44182 0.03679 -0.00015 30 3PZ -0.43287 -0.49254 0.30147 -0.02508 0.00017 31 7 B 1S -0.04267 -0.00001 -0.00030 -0.49852 0.06772 32 2S -0.52245 -0.00001 0.00093 3.87239 -0.60116 33 2PX -0.67481 -0.00004 -0.00084 0.07419 0.00208 34 2PY 0.00008 1.15119 0.05662 -0.00004 0.00002 35 2PZ 0.00060 -0.05655 1.15177 -0.00059 0.00018 36 3S 0.00809 0.00006 0.00137 1.64371 -2.00332 37 3PX -0.16061 -0.00002 -0.00009 0.22650 0.38683 38 3PY 0.00007 0.25902 0.01275 0.00000 0.00001 39 3PZ 0.00051 -0.01275 0.25904 -0.00004 -0.00006 40 4XX 0.13633 -0.00004 -0.00130 -2.18803 0.55528 41 4YY -0.68996 0.13605 0.77704 -2.16215 0.30357 42 4ZZ -0.68947 -0.13610 -0.77956 -2.16143 0.30326 43 4XY 0.00017 0.66202 0.03260 0.00000 0.00000 44 4XZ 0.00127 -0.03252 0.66312 -0.00021 -0.00002 45 4YZ 0.00002 0.89893 -0.15711 0.00006 -0.00001 46 8 N 1S -0.02929 0.00001 -0.00001 -0.09470 -0.45819 47 2S -0.06218 -0.00002 -0.00014 0.10955 0.89703 48 2PX -0.12277 0.00001 0.00001 0.11051 0.00451 49 2PY -0.00013 0.18764 0.00917 -0.00001 0.00000 50 2PZ -0.00118 -0.00919 0.18746 -0.00007 -0.00001 51 3S 0.24401 -0.00004 0.00009 0.66554 3.42749 52 3PX -0.09933 0.00001 0.00011 0.18454 0.64739 53 3PY -0.00027 0.41834 0.02044 0.00004 0.00000 54 3PZ -0.00259 -0.02049 0.41782 0.00005 -0.00002 55 4XX -0.21034 0.00000 -0.00002 -0.09318 -1.48246 56 4YY 0.00228 -0.07290 -0.41699 -0.28343 -1.79020 57 4ZZ -0.00173 0.07296 0.41720 -0.28364 -1.79008 58 4XY 0.00027 -0.21127 -0.01029 0.00001 -0.00003 59 4XZ 0.00239 0.01034 -0.21038 0.00010 -0.00014 60 4YZ -0.00026 -0.48196 0.08420 -0.00002 -0.00001 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.19402 2 2S 0.12385 0.09556 3 3PX 0.00257 0.00006 0.00043 4 3PY -0.00085 -0.00044 -0.00001 0.00021 5 3PZ -0.01148 -0.00589 -0.00019 0.00005 0.00089 6 2 H 1S -0.03299 -0.03723 -0.00213 0.00461 -0.00198 7 2S -0.03724 -0.02722 -0.00250 0.00324 0.00062 8 3PX -0.00213 -0.00250 0.00026 0.00012 0.00002 9 3PY 0.00132 0.00250 0.00009 -0.00010 0.00027 10 3PZ 0.00484 0.00215 0.00008 0.00017 -0.00045 11 3 H 1S -0.03299 -0.03723 -0.00213 -0.00485 -0.00128 12 2S -0.03724 -0.02722 -0.00250 -0.00311 0.00109 13 3PX -0.00213 -0.00250 0.00026 -0.00011 0.00004 14 3PY -0.00059 -0.00215 -0.00008 -0.00017 -0.00031 15 3PZ 0.00498 0.00250 0.00009 -0.00021 -0.00038 16 4 H 1S 0.03345 0.06304 -0.00283 -0.00002 -0.00031 17 2S 0.04361 0.07283 -0.00355 -0.00006 -0.00087 18 3PX -0.00056 -0.00099 -0.00001 0.00000 0.00001 19 3PY 0.00001 0.00008 0.00000 0.00001 0.00000 20 3PZ 0.00016 0.00110 -0.00003 0.00000 0.00002 21 5 H 1S -0.01572 -0.01463 0.00010 -0.00006 0.00058 22 2S -0.01326 -0.01388 -0.00044 -0.00016 0.00026 23 3PX 0.00056 0.00081 -0.00008 0.00000 -0.00001 24 3PY 0.00040 0.00041 -0.00005 -0.00001 -0.00001 25 3PZ -0.00023 -0.00076 0.00003 -0.00001 0.00000 26 6 H 1S -0.01572 -0.01463 0.00010 0.00014 0.00056 27 2S -0.01327 -0.01389 -0.00044 0.00020 0.00024 28 3PX 0.00056 0.00081 -0.00008 0.00000 -0.00001 29 3PY -0.00043 -0.00052 0.00006 0.00000 0.00001 30 3PZ -0.00017 -0.00069 0.00002 0.00001 -0.00001 31 7 B 1S 0.00736 0.00429 -0.00084 -0.00005 -0.00065 32 2S -0.00846 0.00097 0.00166 0.00004 0.00052 33 2PX 0.02133 0.04350 -0.00678 -0.00001 -0.00016 34 2PY -0.00223 -0.00462 0.00024 0.00046 -0.00003 35 2PZ -0.03002 -0.06236 0.00317 -0.00003 0.00011 36 3S -0.01903 -0.00287 0.00042 0.00016 0.00217 37 3PX 0.00782 0.00648 -0.00069 -0.00005 -0.00069 38 3PY -0.00247 -0.00307 0.00007 -0.00053 0.00011 39 3PZ -0.03336 -0.04148 0.00095 0.00011 0.00093 40 4XX -0.00016 -0.00478 0.00091 -0.00002 -0.00030 41 4YY -0.00185 -0.00124 -0.00039 0.00000 0.00011 42 4ZZ 0.00426 0.00718 -0.00064 0.00000 -0.00004 43 4XY -0.00053 -0.00042 -0.00001 -0.00023 0.00004 44 4XZ -0.00715 -0.00569 -0.00009 0.00004 0.00029 45 4YZ 0.00053 0.00073 -0.00002 -0.00004 -0.00001 46 8 N 1S -0.04268 -0.00032 -0.00311 0.00045 0.00612 47 2S 0.09052 -0.00335 0.00709 -0.00099 -0.01330 48 2PX -0.10210 -0.08656 0.01184 0.00060 0.00813 49 2PY 0.01967 0.01334 0.00046 0.00983 -0.00161 50 2PZ 0.26540 0.17997 0.00627 -0.00161 -0.01171 51 3S 0.09074 -0.00919 0.00800 -0.00101 -0.01366 52 3PX -0.05932 -0.05000 0.00683 0.00035 0.00474 53 3PY 0.01074 0.00725 0.00026 0.00538 -0.00088 54 3PZ 0.14488 0.09780 0.00346 -0.00088 -0.00641 55 4XX -0.00221 0.00011 -0.00010 0.00002 0.00030 56 4YY -0.00802 -0.00508 -0.00025 0.00000 0.00047 57 4ZZ 0.00590 0.00544 -0.00002 0.00003 -0.00012 58 4XY -0.00079 -0.00067 -0.00001 -0.00033 0.00006 59 4XZ -0.01071 -0.00910 -0.00008 0.00006 0.00042 60 4YZ 0.00120 0.00091 0.00002 -0.00028 -0.00003 6 7 8 9 10 6 2 H 1S 0.19402 7 2S 0.12387 0.09559 8 3PX 0.00257 0.00006 0.00043 9 3PY -0.00952 -0.00488 -0.00016 0.00068 10 3PZ 0.00648 0.00332 0.00011 -0.00032 0.00043 11 3 H 1S -0.03299 -0.03724 -0.00213 -0.00402 -0.00300 12 2S -0.03724 -0.02722 -0.00250 -0.00108 -0.00311 13 3PX -0.00213 -0.00250 0.00026 -0.00004 -0.00011 14 3PY 0.00353 0.00061 0.00002 -0.00055 0.00009 15 3PZ -0.00356 -0.00324 -0.00012 -0.00001 0.00001 16 4 H 1S -0.01571 -0.01464 0.00010 0.00053 -0.00024 17 2S -0.01325 -0.01388 -0.00044 0.00031 0.00001 18 3PX 0.00056 0.00081 -0.00008 -0.00001 0.00000 19 3PY -0.00040 -0.00087 0.00005 0.00000 0.00000 20 3PZ -0.00023 0.00002 0.00003 0.00000 -0.00001 21 5 H 1S -0.01572 -0.01463 0.00010 0.00042 -0.00040 22 2S -0.01326 -0.01389 -0.00044 0.00010 -0.00029 23 3PX 0.00056 0.00081 -0.00008 -0.00001 0.00001 24 3PY 0.00007 -0.00034 -0.00001 -0.00001 0.00000 25 3PZ 0.00045 0.00080 -0.00006 0.00000 0.00000 26 6 H 1S 0.03347 0.06309 -0.00283 -0.00026 0.00018 27 2S 0.04365 0.07290 -0.00355 -0.00072 0.00049 28 3PX -0.00056 -0.00099 -0.00001 0.00001 -0.00001 29 3PY 0.00014 0.00091 -0.00003 0.00001 0.00000 30 3PZ -0.00009 -0.00062 0.00002 0.00000 0.00001 31 7 B 1S 0.00736 0.00429 -0.00084 -0.00054 0.00037 32 2S -0.00846 0.00098 0.00166 0.00043 -0.00029 33 2PX 0.02133 0.04349 -0.00678 -0.00014 0.00009 34 2PY -0.02490 -0.05173 0.00263 0.00022 0.00016 35 2PZ 0.01695 0.03522 -0.00179 0.00017 0.00035 36 3S -0.01904 -0.00288 0.00042 0.00180 -0.00123 37 3PX 0.00781 0.00647 -0.00069 -0.00057 0.00039 38 3PY -0.02766 -0.03440 0.00079 0.00047 -0.00068 39 3PZ 0.01882 0.02342 -0.00054 -0.00068 -0.00007 40 4XX -0.00017 -0.00478 0.00091 -0.00025 0.00017 41 4YY 0.00234 0.00454 -0.00056 -0.00001 -0.00003 42 4ZZ 0.00007 0.00141 -0.00046 0.00007 -0.00001 43 4XY -0.00592 -0.00472 -0.00008 0.00013 -0.00025 44 4XZ 0.00403 0.00321 0.00005 -0.00025 -0.00007 45 4YZ -0.00332 -0.00458 0.00014 0.00006 -0.00006 46 8 N 1S -0.04267 -0.00032 -0.00311 0.00508 -0.00345 47 2S 0.09051 -0.00336 0.00709 -0.01103 0.00750 48 2PX -0.10216 -0.08660 0.01184 0.00674 -0.00459 49 2PY 0.21999 0.14919 0.00520 -0.00494 0.01013 50 2PZ -0.14971 -0.10153 -0.00354 0.01013 0.00306 51 3S 0.09071 -0.00922 0.00801 -0.01132 0.00770 52 3PX -0.05935 -0.05002 0.00682 0.00393 -0.00268 53 3PY 0.12009 0.08107 0.00287 -0.00270 0.00554 54 3PZ -0.08172 -0.05517 -0.00196 0.00554 0.00168 55 4XX -0.00221 0.00011 -0.00010 0.00025 -0.00017 56 4YY 0.00152 0.00213 -0.00009 -0.00007 -0.00022 57 4ZZ -0.00364 -0.00177 -0.00018 0.00036 0.00003 58 4XY -0.00888 -0.00755 -0.00007 0.00018 -0.00035 59 4XZ 0.00604 0.00513 0.00005 -0.00035 -0.00009 60 4YZ -0.00756 -0.00571 -0.00012 0.00021 -0.00026 11 12 13 14 15 11 3 H 1S 0.19402 12 2S 0.12387 0.09559 13 3PX 0.00257 0.00006 0.00043 14 3PY 0.01037 0.00532 0.00018 0.00077 15 3PZ 0.00500 0.00257 0.00008 0.00027 0.00034 16 4 H 1S -0.01571 -0.01464 0.00010 -0.00056 -0.00016 17 2S -0.01325 -0.01389 -0.00044 -0.00030 0.00006 18 3PX 0.00056 0.00081 -0.00008 0.00001 0.00000 19 3PY 0.00036 0.00086 -0.00004 0.00000 -0.00001 20 3PZ -0.00028 -0.00010 0.00004 -0.00001 -0.00001 21 5 H 1S 0.03347 0.06309 -0.00283 0.00028 0.00014 22 2S 0.04365 0.07291 -0.00355 0.00078 0.00038 23 3PX -0.00056 -0.00099 -0.00001 -0.00001 0.00000 24 3PY -0.00015 -0.00099 0.00003 0.00002 0.00000 25 3PZ -0.00007 -0.00048 0.00001 0.00000 0.00001 26 6 H 1S -0.01572 -0.01463 0.00010 -0.00047 -0.00034 27 2S -0.01326 -0.01388 -0.00044 -0.00014 -0.00027 28 3PX 0.00056 0.00081 -0.00008 0.00001 0.00001 29 3PY 0.00000 0.00045 0.00000 -0.00001 0.00001 30 3PZ 0.00046 0.00074 -0.00006 0.00001 0.00000 31 7 B 1S 0.00736 0.00428 -0.00084 0.00059 0.00029 32 2S -0.00846 0.00098 0.00166 -0.00047 -0.00023 33 2PX 0.02134 0.04350 -0.00678 0.00015 0.00007 34 2PY 0.02713 0.05636 -0.00286 0.00017 -0.00014 35 2PZ 0.01309 0.02721 -0.00138 -0.00014 0.00039 36 3S -0.01904 -0.00288 0.00042 -0.00196 -0.00095 37 3PX 0.00781 0.00647 -0.00069 0.00062 0.00030 38 3PY 0.03013 0.03747 -0.00086 0.00065 0.00058 39 3PZ 0.01454 0.01809 -0.00042 0.00058 -0.00026 40 4XX -0.00017 -0.00478 0.00091 0.00027 0.00013 41 4YY 0.00313 0.00562 -0.00059 0.00002 -0.00002 42 4ZZ -0.00072 0.00032 -0.00043 -0.00008 -0.00001 43 4XY 0.00645 0.00514 0.00008 0.00019 0.00021 44 4XZ 0.00311 0.00248 0.00004 0.00021 -0.00014 45 4YZ 0.00279 0.00385 -0.00011 0.00005 0.00005 46 8 N 1S -0.04267 -0.00032 -0.00311 -0.00553 -0.00267 47 2S 0.09052 -0.00336 0.00709 0.01201 0.00580 48 2PX -0.10217 -0.08660 0.01184 -0.00735 -0.00355 49 2PY -0.23965 -0.16252 -0.00567 -0.00771 -0.00852 50 2PZ -0.11564 -0.07842 -0.00274 -0.00852 0.00584 51 3S 0.09072 -0.00922 0.00801 0.01233 0.00595 52 3PX -0.05935 -0.05002 0.00682 -0.00429 -0.00207 53 3PY -0.13082 -0.08831 -0.00313 -0.00422 -0.00466 54 3PZ -0.06312 -0.04261 -0.00151 -0.00466 0.00320 55 4XX -0.00221 0.00011 -0.00010 -0.00027 -0.00013 56 4YY 0.00332 0.00349 -0.00006 0.00009 -0.00017 57 4ZZ -0.00544 -0.00313 -0.00021 -0.00041 0.00002 58 4XY 0.00968 0.00822 0.00008 0.00028 0.00030 59 4XZ 0.00467 0.00397 0.00004 0.00030 -0.00019 60 4YZ 0.00636 0.00481 0.00010 0.00017 0.00027 16 17 18 19 20 16 4 H 1S 0.21536 17 2S 0.22437 0.23668 18 3PX -0.00442 -0.00452 0.00011 19 3PY 0.00050 0.00049 -0.00001 0.00009 20 3PZ 0.00669 0.00656 -0.00013 0.00002 0.00030 21 5 H 1S -0.01152 -0.02225 0.00092 0.00326 0.00210 22 2S -0.02227 -0.03146 0.00128 0.00349 0.00158 23 3PX 0.00092 0.00128 -0.00001 -0.00007 -0.00003 24 3PY -0.00076 -0.00019 0.00000 -0.00005 -0.00016 25 3PZ -0.00380 -0.00382 0.00008 -0.00008 -0.00014 26 6 H 1S -0.01152 -0.02225 0.00092 -0.00291 0.00256 27 2S -0.02227 -0.03146 0.00128 -0.00322 0.00208 28 3PX 0.00092 0.00128 -0.00001 0.00007 -0.00004 29 3PY 0.00019 -0.00037 0.00001 -0.00002 0.00014 30 3PZ -0.00387 -0.00381 0.00008 0.00006 -0.00017 31 7 B 1S -0.06216 -0.04014 0.00081 -0.00018 -0.00249 32 2S 0.09257 0.08073 -0.00195 0.00046 0.00617 33 2PX 0.06601 0.07529 0.00048 0.00020 0.00264 34 2PY -0.01588 -0.01724 0.00037 0.00506 -0.00068 35 2PZ -0.21401 -0.23237 0.00504 -0.00068 -0.00412 36 3S 0.04664 0.03931 -0.00089 0.00022 0.00295 37 3PX 0.00841 0.00973 0.00003 0.00003 0.00037 38 3PY -0.00721 -0.00785 0.00017 0.00225 -0.00030 39 3PZ -0.09724 -0.10589 0.00228 -0.00030 -0.00182 40 4XX -0.00673 -0.00807 -0.00009 -0.00002 -0.00024 41 4YY -0.00704 -0.00740 0.00032 0.00003 -0.00009 42 4ZZ 0.01491 0.01648 -0.00020 -0.00001 0.00033 43 4XY -0.00035 -0.00039 0.00001 0.00010 -0.00001 44 4XZ -0.00469 -0.00519 0.00011 -0.00001 -0.00007 45 4YZ 0.00189 0.00206 -0.00004 0.00030 0.00001 46 8 N 1S 0.00810 0.00970 0.00058 -0.00001 -0.00013 47 2S -0.02286 -0.02639 -0.00109 0.00000 -0.00001 48 2PX -0.02192 -0.05286 -0.00248 0.00009 0.00122 49 2PY 0.00113 0.00154 -0.00002 0.00025 -0.00004 50 2PZ 0.01527 0.02074 -0.00031 -0.00004 -0.00034 51 3S -0.04054 -0.04422 -0.00101 -0.00007 -0.00091 52 3PX -0.01220 -0.03011 -0.00144 0.00005 0.00073 53 3PY 0.00045 0.00066 -0.00001 0.00019 -0.00003 54 3PZ 0.00611 0.00890 -0.00012 -0.00003 -0.00023 55 4XX 0.00336 0.00305 -0.00004 0.00001 0.00019 56 4YY -0.00362 -0.00378 0.00011 0.00000 -0.00010 57 4ZZ 0.00264 0.00322 -0.00004 -0.00001 -0.00001 58 4XY -0.00073 -0.00081 0.00002 0.00021 -0.00003 59 4XZ -0.00988 -0.01087 0.00023 -0.00003 -0.00017 60 4YZ 0.00054 0.00060 -0.00001 0.00007 0.00000 21 22 23 24 25 21 5 H 1S 0.21535 22 2S 0.22442 0.23681 23 3PX -0.00442 -0.00452 0.00011 24 3PY -0.00604 -0.00592 0.00012 0.00026 25 3PZ -0.00291 -0.00286 0.00006 0.00008 0.00013 26 6 H 1S -0.01152 -0.02226 0.00092 -0.00345 0.00177 27 2S -0.02225 -0.03146 0.00128 -0.00311 0.00223 28 3PX 0.00092 0.00128 -0.00001 0.00006 -0.00005 29 3PY 0.00367 0.00341 -0.00007 -0.00022 -0.00002 30 3PZ 0.00124 0.00175 -0.00004 0.00006 0.00003 31 7 B 1S -0.06214 -0.04013 0.00080 0.00225 0.00108 32 2S 0.09254 0.08071 -0.00194 -0.00558 -0.00269 33 2PX 0.06593 0.07523 0.00048 -0.00238 -0.00115 34 2PY 0.19328 0.20992 -0.00455 -0.00242 -0.00363 35 2PZ 0.09328 0.10132 -0.00219 -0.00363 0.00336 36 3S 0.04659 0.03927 -0.00088 -0.00266 -0.00128 37 3PX 0.00839 0.00970 0.00003 -0.00033 -0.00016 38 3PY 0.08780 0.09565 -0.00206 -0.00107 -0.00161 39 3PZ 0.04238 0.04617 -0.00100 -0.00161 0.00150 40 4XX -0.00674 -0.00808 -0.00009 0.00022 0.00010 41 4YY 0.01085 0.01207 -0.00011 -0.00031 0.00007 42 4ZZ -0.00297 -0.00296 0.00022 0.00010 -0.00018 43 4XY 0.00423 0.00468 -0.00010 -0.00004 -0.00007 44 4XZ 0.00204 0.00226 -0.00005 -0.00007 0.00006 45 4YZ 0.01003 0.01092 -0.00024 -0.00009 -0.00025 46 8 N 1S 0.00810 0.00971 0.00058 0.00012 0.00006 47 2S -0.02288 -0.02642 -0.00109 0.00001 0.00000 48 2PX -0.02191 -0.05288 -0.00248 -0.00110 -0.00053 49 2PY -0.01379 -0.01874 0.00028 -0.00023 -0.00023 50 2PZ -0.00666 -0.00904 0.00014 -0.00023 0.00014 51 3S -0.04061 -0.04432 -0.00100 0.00082 0.00040 52 3PX -0.01219 -0.03012 -0.00144 -0.00066 -0.00032 53 3PY -0.00549 -0.00802 0.00011 -0.00015 -0.00017 54 3PZ -0.00266 -0.00388 0.00005 -0.00017 0.00011 55 4XX 0.00337 0.00305 -0.00004 -0.00017 -0.00008 56 4YY 0.00148 0.00193 -0.00001 0.00001 0.00006 57 4ZZ -0.00246 -0.00248 0.00008 0.00010 0.00000 58 4XY 0.00892 0.00982 -0.00021 -0.00010 -0.00015 59 4XZ 0.00431 0.00474 -0.00010 -0.00015 0.00014 60 4YZ 0.00286 0.00320 -0.00007 -0.00002 -0.00006 26 27 28 29 30 26 6 H 1S 0.21535 27 2S 0.22442 0.23681 28 3PX -0.00442 -0.00452 0.00011 29 3PY 0.00554 0.00543 -0.00011 0.00023 30 3PZ -0.00377 -0.00370 0.00008 -0.00010 0.00015 31 7 B 1S -0.06214 -0.04013 0.00081 -0.00206 0.00140 32 2S 0.09254 0.08072 -0.00194 0.00512 -0.00348 33 2PX 0.06594 0.07523 0.00048 0.00218 -0.00149 34 2PY -0.17740 -0.19267 0.00417 -0.00123 0.00432 35 2PZ 0.12078 0.13118 -0.00284 0.00432 0.00217 36 3S 0.04658 0.03926 -0.00088 0.00244 -0.00166 37 3PX 0.00840 0.00971 0.00003 0.00030 -0.00021 38 3PY -0.08059 -0.08779 0.00189 -0.00054 0.00192 39 3PZ 0.05488 0.05978 -0.00129 0.00192 0.00097 40 4XX -0.00674 -0.00808 -0.00009 -0.00020 0.00014 41 4YY 0.00801 0.00898 -0.00004 0.00030 0.00009 42 4ZZ -0.00013 0.00012 0.00015 -0.00010 -0.00022 43 4XY -0.00388 -0.00430 0.00009 -0.00002 0.00008 44 4XZ 0.00264 0.00293 -0.00006 0.00008 0.00004 45 4YZ -0.01192 -0.01298 0.00028 -0.00013 0.00022 46 8 N 1S 0.00810 0.00971 0.00058 -0.00011 0.00007 47 2S -0.02288 -0.02641 -0.00109 -0.00001 0.00000 48 2PX -0.02191 -0.05288 -0.00248 0.00101 -0.00069 49 2PY 0.01266 0.01720 -0.00026 -0.00016 0.00028 50 2PZ -0.00862 -0.01171 0.00018 0.00028 0.00006 51 3S -0.04060 -0.04430 -0.00100 -0.00076 0.00051 52 3PX -0.01219 -0.03012 -0.00144 0.00061 -0.00041 53 3PY 0.00504 0.00736 -0.00010 -0.00010 0.00020 54 3PZ -0.00344 -0.00502 0.00007 0.00020 0.00006 55 4XX 0.00337 0.00305 -0.00004 0.00016 -0.00011 56 4YY 0.00067 0.00102 0.00001 0.00000 0.00007 57 4ZZ -0.00165 -0.00158 0.00006 -0.00009 0.00000 58 4XY -0.00819 -0.00902 0.00019 -0.00005 0.00018 59 4XZ 0.00557 0.00614 -0.00013 0.00018 0.00009 60 4YZ -0.00340 -0.00380 0.00008 -0.00003 0.00005 31 32 33 34 35 31 7 B 1S 2.04691 32 2S 0.00667 0.16845 33 2PX -0.02280 0.03847 0.18319 34 2PY 0.00000 0.00000 -0.00001 0.30635 35 2PZ 0.00001 -0.00001 -0.00004 0.00000 0.30638 36 3S -0.11099 0.07583 0.02320 0.00000 -0.00004 37 3PX -0.00438 0.00594 0.02132 -0.00001 -0.00002 38 3PY 0.00000 0.00000 0.00000 0.13693 0.00000 39 3PZ 0.00000 0.00000 -0.00002 0.00000 0.13696 40 4XX -0.01916 -0.00324 -0.02243 0.00000 -0.00001 41 4YY -0.02158 0.00012 0.01283 0.00345 0.01529 42 4ZZ -0.02158 0.00012 0.01284 -0.00345 -0.01527 43 4XY 0.00000 0.00000 0.00000 0.00596 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00597 45 4YZ 0.00000 0.00000 0.00000 0.01765 -0.00399 46 8 N 1S 0.01086 -0.01226 0.05437 0.00000 0.00001 47 2S -0.02037 0.02058 -0.12921 0.00000 -0.00003 48 2PX -0.07306 0.08548 -0.26361 0.00000 -0.00002 49 2PY 0.00000 0.00000 0.00000 0.00817 0.00000 50 2PZ 0.00001 -0.00001 0.00003 0.00000 0.00816 51 3S -0.00816 0.00123 -0.16000 -0.00002 -0.00008 52 3PX -0.04069 0.05014 -0.15176 0.00000 -0.00001 53 3PY 0.00000 0.00000 0.00001 0.00772 0.00000 54 3PZ 0.00000 -0.00001 0.00002 0.00000 0.00769 55 4XX -0.00328 0.00453 0.00403 0.00000 0.00000 56 4YY 0.00112 -0.00192 0.00189 0.00083 0.00368 57 4ZZ 0.00112 -0.00192 0.00189 -0.00083 -0.00368 58 4XY 0.00000 0.00000 0.00000 0.01308 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01308 60 4YZ 0.00000 0.00000 0.00000 0.00425 -0.00096 36 37 38 39 40 36 3S 0.04668 37 3PX 0.00130 0.00326 38 3PY 0.00000 0.00000 0.06389 39 3PZ -0.00002 -0.00001 0.00000 0.06392 40 4XX -0.00203 -0.00220 0.00000 0.00000 0.00318 41 4YY 0.00173 0.00143 0.00159 0.00704 -0.00141 42 4ZZ 0.00174 0.00143 -0.00159 -0.00703 -0.00141 43 4XY 0.00000 0.00000 0.00355 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00355 0.00000 45 4YZ 0.00000 0.00000 0.00812 -0.00183 0.00000 46 8 N 1S 0.01424 -0.00055 0.00000 0.00001 -0.00978 47 2S -0.03628 0.00075 0.00000 -0.00002 0.02423 48 2PX 0.05878 -0.03759 0.00000 -0.00001 0.03074 49 2PY 0.00000 0.00000 -0.03231 0.00000 0.00000 50 2PZ -0.00001 0.00001 0.00000 -0.03232 0.00000 51 3S -0.04743 -0.00260 -0.00001 -0.00004 0.02795 52 3PX 0.03436 -0.02170 0.00000 -0.00001 0.01766 53 3PY 0.00000 0.00000 -0.01622 0.00000 0.00000 54 3PZ 0.00000 0.00001 0.00000 -0.01624 0.00000 55 4XX 0.00325 0.00017 0.00000 0.00000 -0.00060 56 4YY -0.00028 -0.00001 0.00057 0.00252 -0.00038 57 4ZZ -0.00028 -0.00001 -0.00057 -0.00252 -0.00038 58 4XY 0.00000 0.00000 0.00712 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00712 0.00000 60 4YZ 0.00000 0.00000 0.00291 -0.00066 0.00000 41 42 43 44 45 41 4YY 0.00195 42 4ZZ 0.00032 0.00195 43 4XY 0.00008 -0.00008 0.00041 44 4XZ 0.00036 -0.00036 0.00000 0.00041 45 4YZ 0.00000 0.00000 0.00042 -0.00010 0.00109 46 8 N 1S 0.00453 0.00453 0.00000 0.00000 0.00000 47 2S -0.01053 -0.01053 0.00000 0.00000 0.00000 48 2PX -0.01902 -0.01902 0.00000 0.00000 0.00000 49 2PY -0.00052 0.00052 -0.01167 0.00000 -0.00267 50 2PZ -0.00231 0.00232 0.00000 -0.01168 0.00060 51 3S -0.01260 -0.01260 0.00000 0.00000 0.00000 52 3PX -0.01097 -0.01097 0.00000 0.00000 0.00000 53 3PY -0.00025 0.00025 -0.00632 0.00000 -0.00127 54 3PZ -0.00110 0.00111 0.00000 -0.00632 0.00029 55 4XX 0.00028 0.00028 0.00000 0.00000 0.00000 56 4YY 0.00043 -0.00009 0.00008 0.00036 0.00000 57 4ZZ -0.00009 0.00043 -0.00008 -0.00036 0.00000 58 4XY 0.00017 -0.00017 0.00067 0.00000 0.00086 59 4XZ 0.00075 -0.00075 0.00000 0.00067 -0.00020 60 4YZ 0.00000 0.00000 0.00042 -0.00009 0.00035 46 47 48 49 50 46 8 N 1S 2.05960 47 2S -0.12291 0.41576 48 2PX -0.02421 0.06332 0.60003 49 2PY 0.00000 0.00000 0.00000 0.48033 50 2PZ 0.00000 -0.00001 -0.00002 0.00000 0.48034 51 3S -0.19386 0.43902 0.09172 -0.00001 0.00000 52 3PX -0.01206 0.03543 0.34689 -0.00001 -0.00002 53 3PY 0.00000 0.00000 -0.00001 0.26286 0.00000 54 3PZ 0.00000 -0.00001 -0.00002 0.00000 0.26286 55 4XX -0.01297 -0.00888 0.00122 0.00000 -0.00001 56 4YY -0.01360 -0.00674 -0.00259 -0.00261 -0.01160 57 4ZZ -0.01360 -0.00674 -0.00259 0.00262 0.01160 58 4XY 0.00000 0.00000 0.00000 -0.01667 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01666 60 4YZ 0.00000 0.00000 0.00000 -0.01339 0.00302 51 52 53 54 55 51 3S 0.47057 52 3PX 0.05164 0.20055 53 3PY -0.00001 -0.00001 0.14388 54 3PZ -0.00001 -0.00002 0.00000 0.14389 55 4XX -0.00952 0.00074 0.00000 0.00000 0.00046 56 4YY -0.00647 -0.00150 -0.00142 -0.00631 0.00021 57 4ZZ -0.00646 -0.00150 0.00142 0.00631 0.00021 58 4XY 0.00000 0.00000 -0.00898 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00898 0.00000 60 4YZ 0.00000 0.00000 -0.00728 0.00164 0.00000 56 57 58 59 60 56 4YY 0.00059 57 4ZZ -0.00010 0.00059 58 4XY 0.00013 -0.00013 0.00116 59 4XZ 0.00057 -0.00057 0.00000 0.00116 60 4YZ 0.00000 0.00000 0.00066 -0.00015 0.00046 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.19402 2 2S 0.08153 0.09556 3 3PX 0.00000 0.00000 0.00043 4 3PY 0.00000 0.00000 0.00000 0.00021 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00089 6 2 H 1S -0.00054 -0.00528 0.00000 0.00004 0.00003 7 2S -0.00528 -0.01060 0.00000 0.00014 -0.00005 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY -0.00001 -0.00010 0.00000 0.00000 0.00000 10 3PZ 0.00008 0.00019 0.00000 0.00000 0.00001 11 3 H 1S -0.00054 -0.00528 0.00000 0.00005 0.00002 12 2S -0.00528 -0.01060 0.00000 0.00017 -0.00009 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY -0.00001 -0.00012 0.00000 0.00000 0.00000 15 3PZ 0.00007 0.00020 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00047 0.00000 0.00000 0.00000 17 2S 0.00032 0.00457 -0.00002 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 22 2S -0.00045 -0.00224 -0.00001 0.00000 0.00000 23 3PX 0.00000 -0.00002 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 -0.00001 -0.00050 0.00000 0.00000 0.00000 27 2S -0.00045 -0.00224 -0.00001 0.00000 0.00000 28 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00008 0.00000 0.00000 0.00000 32 2S -0.00016 0.00014 0.00003 0.00000 -0.00001 33 2PX -0.00076 -0.00657 0.00022 0.00000 0.00000 34 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 35 2PZ -0.00059 -0.00518 0.00007 0.00000 0.00000 36 3S -0.00185 -0.00087 0.00002 0.00000 -0.00007 37 3PX -0.00163 -0.00279 0.00006 0.00000 -0.00005 38 3PY -0.00002 -0.00005 0.00000 -0.00002 0.00000 39 3PZ -0.00384 -0.00983 0.00007 0.00000 0.00000 40 4XX 0.00000 -0.00072 0.00002 0.00000 0.00000 41 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 42 4ZZ 0.00004 0.00073 -0.00001 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00015 0.00038 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S -0.00093 -0.00002 -0.00003 0.00000 -0.00016 47 2S 0.01783 -0.00128 0.00064 0.00002 0.00316 48 2PX 0.00951 0.00591 0.00056 0.00001 0.00117 49 2PY 0.00036 0.00018 0.00000 0.00098 0.00005 50 2PZ 0.06520 0.03241 0.00090 0.00005 0.00326 51 3S 0.03253 -0.00602 0.00058 0.00001 0.00261 52 3PX 0.01125 0.00974 0.00115 0.00000 0.00052 53 3PY 0.00040 0.00028 0.00000 0.00112 0.00002 54 3PZ 0.07249 0.05024 0.00038 0.00002 0.00051 55 4XX -0.00033 0.00004 0.00000 0.00000 -0.00005 56 4YY -0.00089 -0.00174 -0.00001 0.00000 -0.00005 57 4ZZ 0.00232 0.00225 0.00000 0.00000 0.00004 58 4XY 0.00001 0.00000 0.00000 0.00003 0.00000 59 4XZ 0.00200 0.00043 -0.00001 0.00000 0.00010 60 4YZ 0.00004 0.00001 0.00000 -0.00007 0.00000 6 7 8 9 10 6 2 H 1S 0.19402 7 2S 0.08154 0.09559 8 3PX 0.00000 0.00000 0.00043 9 3PY 0.00000 0.00000 0.00000 0.00068 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 11 3 H 1S -0.00054 -0.00528 0.00000 0.00007 0.00000 12 2S -0.00528 -0.01060 0.00000 0.00010 -0.00002 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00006 0.00006 0.00000 0.00001 0.00000 15 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 17 2S -0.00045 -0.00224 -0.00001 0.00000 0.00000 18 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 22 2S -0.00045 -0.00224 -0.00001 0.00000 0.00000 23 3PX 0.00000 -0.00002 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 0.00047 0.00000 0.00000 0.00000 27 2S 0.00032 0.00457 -0.00002 0.00000 0.00000 28 3PX 0.00000 0.00001 0.00000 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 B 1S 0.00000 0.00008 0.00000 0.00000 0.00000 32 2S -0.00016 0.00015 0.00003 0.00000 0.00000 33 2PX -0.00076 -0.00657 0.00022 0.00000 0.00000 34 2PY -0.00040 -0.00356 0.00005 0.00000 0.00000 35 2PZ -0.00019 -0.00165 0.00002 0.00000 0.00000 36 3S -0.00185 -0.00087 0.00002 -0.00005 -0.00002 37 3PX -0.00163 -0.00279 0.00006 -0.00003 -0.00002 38 3PY -0.00263 -0.00675 0.00005 0.00001 -0.00001 39 3PZ -0.00122 -0.00313 0.00002 -0.00001 0.00000 40 4XX 0.00000 -0.00072 0.00002 0.00000 0.00000 41 4YY 0.00002 0.00043 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00012 0.00000 0.00000 0.00000 43 4XY 0.00010 0.00026 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00012 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00008 0.00000 0.00000 0.00000 46 8 N 1S -0.00093 -0.00002 -0.00003 -0.00011 -0.00005 47 2S 0.01783 -0.00129 0.00064 0.00217 0.00100 48 2PX 0.00952 0.00592 0.00056 0.00081 0.00037 49 2PY 0.04480 0.02227 0.00062 0.00079 0.00180 50 2PZ 0.02074 0.01031 0.00029 0.00180 -0.00006 51 3S 0.03252 -0.00605 0.00058 0.00179 0.00083 52 3PX 0.01127 0.00975 0.00115 0.00036 0.00017 53 3PY 0.04981 0.03452 0.00026 -0.00003 0.00075 54 3PZ 0.02307 0.01598 0.00012 0.00075 0.00020 55 4XX -0.00033 0.00004 0.00000 -0.00004 -0.00002 56 4YY 0.00046 0.00083 -0.00002 0.00001 -0.00006 57 4ZZ -0.00072 -0.00065 -0.00002 -0.00008 0.00000 58 4XY 0.00137 0.00029 -0.00001 0.00003 0.00006 59 4XZ 0.00064 0.00014 0.00000 0.00006 0.00000 60 4YZ 0.00174 0.00033 0.00002 0.00004 0.00001 11 12 13 14 15 11 3 H 1S 0.19402 12 2S 0.08154 0.09559 13 3PX 0.00000 0.00000 0.00043 14 3PY 0.00000 0.00000 0.00000 0.00077 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 16 4 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 17 2S -0.00045 -0.00224 -0.00001 0.00000 0.00000 18 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 19 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00047 0.00000 0.00000 0.00000 22 2S 0.00032 0.00457 -0.00002 0.00000 0.00000 23 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 -0.00050 0.00000 0.00000 0.00000 27 2S -0.00045 -0.00224 -0.00001 0.00000 0.00000 28 3PX 0.00000 -0.00002 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 B 1S 0.00000 0.00008 0.00000 0.00000 0.00000 32 2S -0.00016 0.00015 0.00003 0.00000 0.00000 33 2PX -0.00076 -0.00657 0.00022 0.00000 0.00000 34 2PY -0.00048 -0.00423 0.00005 0.00000 0.00000 35 2PZ -0.00011 -0.00098 0.00001 0.00000 0.00000 36 3S -0.00185 -0.00087 0.00002 -0.00005 -0.00001 37 3PX -0.00163 -0.00279 0.00006 -0.00004 -0.00001 38 3PY -0.00313 -0.00802 0.00005 0.00001 -0.00001 39 3PZ -0.00073 -0.00187 0.00001 -0.00001 -0.00001 40 4XX 0.00000 -0.00072 0.00002 0.00000 0.00000 41 4YY 0.00003 0.00055 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 43 4XY 0.00012 0.00031 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00007 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00006 0.00000 0.00000 0.00000 46 8 N 1S -0.00093 -0.00002 -0.00003 -0.00013 -0.00003 47 2S 0.01783 -0.00129 0.00064 0.00257 0.00060 48 2PX 0.00952 0.00592 0.00056 0.00096 0.00022 49 2PY 0.05316 0.02642 0.00074 0.00160 0.00128 50 2PZ 0.01238 0.00615 0.00017 0.00128 0.00018 51 3S 0.03252 -0.00605 0.00058 0.00213 0.00049 52 3PX 0.01127 0.00975 0.00115 0.00043 0.00010 53 3PY 0.05911 0.04096 0.00031 0.00011 0.00053 54 3PZ 0.01376 0.00954 0.00007 0.00053 0.00050 55 4XX -0.00033 0.00004 0.00000 -0.00004 -0.00001 56 4YY 0.00113 0.00139 -0.00001 0.00002 -0.00004 57 4ZZ -0.00088 -0.00111 -0.00002 -0.00007 0.00000 58 4XY 0.00163 0.00035 -0.00001 0.00005 0.00004 59 4XZ 0.00038 0.00008 0.00000 0.00004 0.00001 60 4YZ 0.00123 0.00023 0.00001 0.00003 -0.00002 16 17 18 19 20 16 4 H 1S 0.21536 17 2S 0.14770 0.23668 18 3PX 0.00000 0.00000 0.00011 19 3PY 0.00000 0.00000 0.00000 0.00009 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 21 5 H 1S -0.00019 -0.00316 0.00000 0.00003 0.00003 22 2S -0.00316 -0.01225 0.00000 0.00019 0.00013 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00006 0.00031 0.00000 0.00000 0.00000 26 6 H 1S -0.00019 -0.00316 0.00000 0.00002 0.00004 27 2S -0.00316 -0.01225 0.00000 0.00014 0.00018 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 30 3PZ 0.00006 0.00033 0.00000 0.00000 0.00000 31 7 B 1S -0.00257 -0.00475 -0.00002 0.00000 -0.00013 32 2S 0.02990 0.04539 0.00018 0.00001 0.00153 33 2PX 0.01044 0.00973 0.00006 0.00000 0.00043 34 2PY 0.00049 0.00044 0.00000 0.00089 0.00002 35 2PZ 0.08917 0.07909 0.00083 0.00002 0.00105 36 3S 0.01687 0.02835 0.00004 0.00000 0.00036 37 3PX 0.00137 0.00209 0.00000 0.00000 0.00002 38 3PY 0.00023 0.00033 0.00000 0.00039 0.00000 39 3PZ 0.04178 0.05993 0.00013 0.00000 -0.00004 40 4XX -0.00114 -0.00320 -0.00001 0.00000 -0.00004 41 4YY -0.00084 -0.00283 -0.00001 0.00000 -0.00001 42 4ZZ 0.00709 0.00796 0.00005 0.00000 0.00009 43 4XY 0.00001 0.00000 0.00000 0.00001 0.00000 44 4XZ 0.00110 0.00035 -0.00002 0.00000 0.00002 45 4YZ 0.00009 0.00003 0.00000 -0.00009 0.00000 46 8 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 47 2S -0.00006 -0.00200 0.00000 0.00000 0.00000 48 2PX -0.00011 -0.00329 0.00001 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ -0.00004 -0.00071 0.00000 0.00000 0.00000 51 3S -0.00198 -0.00942 0.00004 0.00000 -0.00002 52 3PX -0.00150 -0.00914 0.00012 0.00000 0.00004 53 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 54 3PZ -0.00041 -0.00148 -0.00001 0.00000 0.00000 55 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 56 4YY 0.00000 -0.00025 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00026 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00009 0.00047 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 5 H 1S 0.21535 22 2S 0.14773 0.23681 23 3PX 0.00000 0.00000 0.00011 24 3PY 0.00000 0.00000 0.00000 0.00026 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 26 6 H 1S -0.00019 -0.00316 0.00000 0.00006 0.00000 27 2S -0.00316 -0.01225 0.00000 0.00030 0.00002 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00007 0.00033 0.00000 0.00000 0.00000 30 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 31 7 B 1S -0.00256 -0.00475 -0.00002 -0.00011 -0.00003 32 2S 0.02988 0.04538 0.00018 0.00125 0.00029 33 2PX 0.01041 0.00971 0.00006 0.00035 0.00008 34 2PY 0.07272 0.06454 0.00068 0.00042 0.00062 35 2PZ 0.01694 0.01503 0.00016 0.00062 0.00032 36 3S 0.01685 0.02831 0.00004 0.00029 0.00007 37 3PX 0.00137 0.00208 0.00000 0.00002 0.00000 38 3PY 0.03407 0.04890 0.00011 -0.00005 0.00010 39 3PZ 0.00794 0.01139 0.00003 0.00010 0.00022 40 4XX -0.00114 -0.00320 -0.00001 -0.00003 -0.00001 41 4YY 0.00444 0.00560 0.00002 0.00005 -0.00002 42 4ZZ -0.00055 -0.00119 -0.00002 -0.00002 -0.00001 43 4XY 0.00090 0.00028 -0.00002 0.00001 0.00001 44 4XZ 0.00021 0.00007 0.00000 0.00001 0.00000 45 4YZ 0.00245 0.00075 0.00003 0.00002 -0.00003 46 8 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 47 2S -0.00006 -0.00200 0.00000 0.00000 0.00000 48 2PX -0.00011 -0.00329 0.00001 0.00000 0.00000 49 2PY -0.00003 -0.00058 0.00000 0.00000 0.00000 50 2PZ -0.00001 -0.00013 0.00000 0.00000 0.00000 51 3S -0.00198 -0.00944 0.00004 -0.00002 0.00000 52 3PX -0.00150 -0.00914 0.00012 0.00004 0.00001 53 3PY -0.00034 -0.00121 -0.00001 0.00000 0.00000 54 3PZ -0.00008 -0.00028 0.00000 0.00000 0.00000 55 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00015 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00017 0.00000 0.00000 0.00000 58 4XY 0.00008 0.00039 0.00000 0.00000 0.00000 59 4XZ 0.00002 0.00009 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00003 0.00000 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.21535 27 2S 0.14773 0.23681 28 3PX 0.00000 0.00000 0.00011 29 3PY 0.00000 0.00000 0.00000 0.00023 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 31 7 B 1S -0.00256 -0.00475 -0.00002 -0.00009 -0.00004 32 2S 0.02988 0.04538 0.00018 0.00105 0.00049 33 2PX 0.01041 0.00971 0.00006 0.00030 0.00014 34 2PY 0.06126 0.05436 0.00057 0.00015 0.00088 35 2PZ 0.02840 0.02520 0.00026 0.00088 0.00009 36 3S 0.01685 0.02831 0.00004 0.00025 0.00011 37 3PX 0.00137 0.00208 0.00000 0.00001 0.00001 38 3PY 0.02870 0.04119 0.00009 -0.00004 0.00014 39 3PZ 0.01331 0.01910 0.00004 0.00014 0.00012 40 4XX -0.00114 -0.00320 -0.00001 -0.00003 -0.00001 41 4YY 0.00291 0.00405 0.00001 0.00003 -0.00002 42 4ZZ -0.00003 0.00005 -0.00002 -0.00002 -0.00001 43 4XY 0.00076 0.00024 -0.00001 0.00000 0.00001 44 4XZ 0.00035 0.00011 -0.00001 0.00001 0.00000 45 4YZ 0.00346 0.00106 0.00005 0.00002 0.00000 46 8 N 1S 0.00000 0.00010 0.00000 0.00000 0.00000 47 2S -0.00006 -0.00200 0.00000 0.00000 0.00000 48 2PX -0.00011 -0.00329 0.00001 0.00000 0.00000 49 2PY -0.00003 -0.00049 0.00000 0.00000 0.00000 50 2PZ -0.00001 -0.00023 0.00000 0.00000 0.00000 51 3S -0.00198 -0.00944 0.00004 -0.00001 -0.00001 52 3PX -0.00150 -0.00914 0.00012 0.00003 0.00001 53 3PY -0.00028 -0.00102 0.00000 0.00000 0.00000 54 3PZ -0.00013 -0.00047 0.00000 0.00000 0.00000 55 4XX 0.00004 0.00034 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00008 0.00000 0.00000 0.00000 57 4ZZ 0.00000 -0.00011 0.00000 0.00000 0.00000 58 4XY 0.00006 0.00032 0.00000 0.00000 0.00000 59 4XZ 0.00003 0.00015 0.00000 0.00000 0.00000 60 4YZ 0.00001 0.00004 0.00000 0.00000 0.00000 31 32 33 34 35 31 7 B 1S 2.04691 32 2S 0.00149 0.16845 33 2PX 0.00000 0.00000 0.18319 34 2PY 0.00000 0.00000 0.00000 0.30635 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.30638 36 3S -0.02206 0.06429 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.01329 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08539 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08541 40 4XX -0.00174 -0.00235 0.00000 0.00000 0.00000 41 4YY -0.00196 0.00008 0.00000 0.00000 0.00000 42 4ZZ -0.00197 0.00009 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 N 1S 0.00000 -0.00022 -0.00210 0.00000 0.00000 47 2S -0.00010 0.00307 0.03205 0.00000 0.00000 48 2PX -0.00089 0.01493 0.06595 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00062 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00062 51 3S -0.00047 0.00042 0.05568 0.00000 0.00000 52 3PX -0.00567 0.02738 0.05011 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00206 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00205 55 4XX -0.00011 0.00129 -0.00158 0.00000 0.00000 56 4YY 0.00000 -0.00021 -0.00033 0.00000 0.00000 57 4ZZ 0.00000 -0.00021 -0.00033 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00197 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00197 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.04668 37 3PX 0.00000 0.00326 38 3PY 0.00000 0.00000 0.06389 39 3PZ 0.00000 0.00000 0.00000 0.06392 40 4XX -0.00128 0.00000 0.00000 0.00000 0.00318 41 4YY 0.00109 0.00000 0.00000 0.00000 -0.00047 42 4ZZ 0.00109 0.00000 0.00000 0.00000 -0.00047 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 N 1S 0.00063 0.00005 0.00000 0.00000 -0.00039 47 2S -0.00930 -0.00033 0.00000 0.00000 0.00684 48 2PX 0.00823 0.00401 0.00000 0.00000 0.01019 49 2PY 0.00000 0.00000 -0.00448 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00448 0.00000 51 3S -0.02387 0.00165 0.00000 0.00000 0.01053 52 3PX 0.01689 0.00291 0.00000 0.00000 0.00804 53 3PY 0.00000 0.00000 -0.00790 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00791 0.00000 55 4XX 0.00098 -0.00007 0.00000 0.00000 -0.00028 56 4YY -0.00007 0.00001 0.00000 0.00000 -0.00006 57 4ZZ -0.00007 0.00000 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00080 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00080 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00195 42 4ZZ 0.00011 0.00195 43 4XY 0.00000 0.00000 0.00041 44 4XZ 0.00000 0.00000 0.00000 0.00041 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00039 -0.00039 0.00000 0.00000 0.00000 48 2PX -0.00104 -0.00104 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00153 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00153 0.00000 51 3S -0.00251 -0.00251 0.00000 0.00000 0.00000 52 3PX -0.00422 -0.00422 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00149 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00149 0.00000 55 4XX 0.00003 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00019 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00019 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 46 47 48 49 50 46 8 N 1S 2.05960 47 2S -0.02731 0.41576 48 2PX 0.00000 0.00000 0.60003 49 2PY 0.00000 0.00000 0.00000 0.48033 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.48034 51 3S -0.03332 0.34047 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.18014 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13650 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13650 55 4XX -0.00065 -0.00565 0.00000 0.00000 0.00000 56 4YY -0.00069 -0.00429 0.00000 0.00000 0.00000 57 4ZZ -0.00069 -0.00429 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 0.47057 52 3PX 0.00000 0.20055 53 3PY 0.00000 0.00000 0.14388 54 3PZ 0.00000 0.00000 0.00000 0.14389 55 4XX -0.00638 0.00000 0.00000 0.00000 0.00046 56 4YY -0.00434 0.00000 0.00000 0.00000 0.00007 57 4ZZ -0.00433 0.00000 0.00000 0.00000 0.00007 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 0.00059 57 4ZZ -0.00003 0.00059 58 4XY 0.00000 0.00000 0.00116 59 4XZ 0.00000 0.00000 0.00000 0.00116 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00046 Gross orbital populations: 1 1 1 H 1S 0.46657 2 2S 0.21260 3 3PX 0.00505 4 3PY 0.00276 5 3PZ 0.01188 6 2 H 1S 0.46658 7 2S 0.21262 8 3PX 0.00505 9 3PY 0.00901 10 3PZ 0.00563 11 3 H 1S 0.46658 12 2S 0.21262 13 3PX 0.00505 14 3PY 0.01019 15 3PZ 0.00445 16 4 H 1S 0.54598 17 2S 0.55143 18 3PX 0.00149 19 3PY 0.00169 20 3PZ 0.00403 21 5 H 1S 0.54594 22 2S 0.55157 23 3PX 0.00149 24 3PY 0.00359 25 3PZ 0.00212 26 6 H 1S 0.54594 27 2S 0.55157 28 3PX 0.00149 29 3PY 0.00329 30 3PZ 0.00242 31 7 B 1S 1.99128 32 2S 0.50951 33 2PX 0.43649 34 2PY 0.64583 35 2PZ 0.64589 36 3S 0.21171 37 3PX 0.02199 38 3PY 0.27133 39 3PZ 0.27138 40 4XX 0.01644 41 4YY 0.00698 42 4ZZ 0.00697 43 4XY 0.00624 44 4XZ 0.00625 45 4YZ 0.00911 46 8 N 1S 1.99176 47 2S 0.80102 48 2PX 0.92187 49 2PY 0.76841 50 2PZ 0.76842 51 3S 0.85646 52 3PX 0.50853 53 3PY 0.46133 54 3PZ 0.46132 55 4XX -0.01167 56 4YY -0.00830 57 4ZZ -0.00830 58 4XY 0.00846 59 4XZ 0.00845 60 4YZ 0.00419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454176 -0.021390 -0.021390 0.005355 -0.003239 -0.003240 2 H -0.021390 0.454233 -0.021390 -0.003235 -0.003239 0.005361 3 H -0.021390 -0.021390 0.454233 -0.003236 0.005361 -0.003237 4 H 0.005355 -0.003235 -0.003236 0.747931 -0.017992 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017992 0.748122 -0.017985 6 H -0.003240 0.005361 -0.003237 -0.017991 -0.017985 0.748114 7 B -0.033114 -0.033113 -0.033109 0.422671 0.422612 0.422612 8 N 0.321700 0.321661 0.321659 -0.028894 -0.028929 -0.028925 7 8 1 H -0.033114 0.321700 2 H -0.033113 0.321661 3 H -0.033109 0.321659 4 H 0.422671 -0.028894 5 H 0.422612 -0.028929 6 H 0.422612 -0.028925 7 B 3.638116 0.250717 8 N 0.250717 6.402957 Mulliken charges: 1 1 H 0.301142 2 H 0.301112 3 H 0.301110 4 H -0.104609 5 H -0.104710 6 H -0.104709 7 B -0.057390 8 N -0.531945 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371418 8 N 0.371418 APT charges: 1 1 H 0.144252 2 H 0.144168 3 H 0.144176 4 H -0.201233 5 H -0.201323 6 H -0.201346 7 B 0.269676 8 N -0.098369 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.334226 8 N 0.334226 Electronic spatial extent (au): = 109.4364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1928 YY= -14.9505 ZZ= -14.9501 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8283 YY= 0.4139 ZZ= 0.4144 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6014 YYY= -0.4284 ZZZ= 1.8975 XYY= -7.5298 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4284 YYZ= -1.8984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5973 YYYY= -31.3567 ZZZZ= -31.3519 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2660 YYYZ= 0.0000 ZZZX= -1.1811 ZZZY= 0.0003 XXYY= -20.6864 XXZZ= -20.6863 YYZZ= -10.4517 XXYZ= 0.0001 YYXZ= 1.1793 ZZXY= -0.2662 N-N= 4.172741925952D+01 E-N=-2.756667790343D+02 KE= 8.241615083968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.437605 21.961235 2 O -6.624366 10.785406 3 O -0.923904 1.855989 4 O -0.526618 1.264809 5 O -0.526614 1.264816 6 O -0.518839 1.339928 7 O -0.365329 1.173361 8 O -0.255205 0.781284 9 O -0.255200 0.781246 10 V -0.000306 1.164120 11 V 0.067317 1.162885 12 V 0.067319 1.162878 13 V 0.232549 0.919176 14 V 0.247809 0.654665 15 V 0.247845 0.654730 16 V 0.298017 1.122363 17 V 0.451276 1.358771 18 V 0.451287 1.358817 19 V 0.499883 1.735897 20 V 0.670922 2.017442 21 V 0.693223 1.728057 22 V 0.693265 1.728084 23 V 0.736516 2.343244 24 V 0.756644 2.808238 25 V 0.756654 2.808262 26 V 0.867432 2.115018 27 V 0.976796 2.052978 28 V 0.976803 2.053007 29 V 1.136978 2.639015 30 V 1.201140 2.124587 31 V 1.201167 2.124539 32 V 1.438303 2.440513 33 V 1.585404 2.560003 34 V 1.585483 2.559988 35 V 1.782116 3.126750 36 V 1.941763 3.000495 37 V 1.941906 3.000742 38 V 1.956222 2.824071 39 V 2.012721 3.248017 40 V 2.012768 3.248025 41 V 2.127588 2.824058 42 V 2.253952 3.105414 43 V 2.253994 3.105422 44 V 2.343131 3.794769 45 V 2.457144 3.281767 46 V 2.457289 3.281859 47 V 2.579990 3.656640 48 V 2.685651 3.451699 49 V 2.733925 3.770407 50 V 2.733966 3.770452 51 V 2.874872 3.790243 52 V 2.874956 3.790505 53 V 2.941552 5.036169 54 V 3.255650 4.690165 55 V 3.255662 4.690167 56 V 3.282688 4.365788 57 V 3.489367 4.926888 58 V 3.489476 4.927066 59 V 3.632693 8.031278 60 V 4.071787 9.378311 Total kinetic energy from orbitals= 8.241615083968D+01 Exact polarizability: 23.879 0.000 23.771 0.001 0.000 23.767 Approx polarizability: 28.125 0.000 31.485 0.002 0.000 31.479 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3NH3 Optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.54469 0.01316 2 H 1 S Ryd( 2S) 0.00173 0.61376 3 H 1 px Ryd( 2p) 0.00028 2.30896 4 H 1 py Ryd( 2p) 0.00014 2.22882 5 H 1 pz Ryd( 2p) 0.00067 2.74132 6 H 2 S Val( 1S) 0.54473 0.01315 7 H 2 S Ryd( 2S) 0.00173 0.61373 8 H 2 px Ryd( 2p) 0.00028 2.30902 9 H 2 py Ryd( 2p) 0.00050 2.58010 10 H 2 pz Ryd( 2p) 0.00030 2.38995 11 H 3 S Val( 1S) 0.54473 0.01316 12 H 3 S Ryd( 2S) 0.00173 0.61372 13 H 3 px Ryd( 2p) 0.00028 2.30904 14 H 3 py Ryd( 2p) 0.00057 2.64622 15 H 3 pz Ryd( 2p) 0.00024 2.32382 16 H 4 S Val( 1S) 1.03329 0.10859 17 H 4 S Ryd( 2S) 0.00015 0.83304 18 H 4 px Ryd( 2p) 0.00013 2.46915 19 H 4 py Ryd( 2p) 0.00002 2.40957 20 H 4 pz Ryd( 2p) 0.00026 3.01794 21 H 5 S Val( 1S) 1.03332 0.10849 22 H 5 S Ryd( 2S) 0.00015 0.83309 23 H 5 px Ryd( 2p) 0.00013 2.46878 24 H 5 py Ryd( 2p) 0.00022 2.90511 25 H 5 pz Ryd( 2p) 0.00007 2.52235 26 H 6 S Val( 1S) 1.03332 0.10849 27 H 6 S Ryd( 2S) 0.00015 0.83309 28 H 6 px Ryd( 2p) 0.00013 2.46880 29 H 6 py Ryd( 2p) 0.00019 2.82647 30 H 6 pz Ryd( 2p) 0.00010 2.60098 31 B 7 S Cor( 1S) 1.99932 -6.51218 32 B 7 S Val( 2S) 0.76059 0.17436 33 B 7 S Ryd( 3S) 0.00048 1.01419 34 B 7 S Ryd( 4S) 0.00004 3.24935 35 B 7 px Val( 2p) 0.51070 0.15452 36 B 7 px Ryd( 3p) 0.00320 0.47116 37 B 7 py Val( 2p) 0.99676 0.15227 38 B 7 py Ryd( 3p) 0.00194 0.43749 39 B 7 pz Val( 2p) 0.99681 0.15231 40 B 7 pz Ryd( 3p) 0.00194 0.43750 41 B 7 dxy Ryd( 3d) 0.00014 1.93942 42 B 7 dxz Ryd( 3d) 0.00014 1.93981 43 B 7 dyz Ryd( 3d) 0.00080 2.04064 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.03029 45 B 7 dz2 Ryd( 3d) 0.00100 2.03692 46 N 8 S Cor( 1S) 1.99958 -14.28344 47 N 8 S Val( 2S) 1.46373 -0.70790 48 N 8 S Ryd( 3S) 0.00018 1.47364 49 N 8 S Ryd( 4S) 0.00001 3.77499 50 N 8 px Val( 2p) 1.60664 -0.31856 51 N 8 px Ryd( 3p) 0.00081 0.78473 52 N 8 py Val( 2p) 1.45329 -0.30458 53 N 8 py Ryd( 3p) 0.00005 0.80715 54 N 8 pz Val( 2p) 1.45330 -0.30458 55 N 8 pz Ryd( 3p) 0.00005 0.80716 56 N 8 dxy Ryd( 3d) 0.00098 2.11892 57 N 8 dxz Ryd( 3d) 0.00098 2.11872 58 N 8 dyz Ryd( 3d) 0.00043 2.27367 59 N 8 dx2y2 Ryd( 3d) 0.00018 2.35730 60 N 8 dz2 Ryd( 3d) 0.00034 2.30174 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.45249 0.00000 0.54469 0.00282 0.54751 H 2 0.45245 0.00000 0.54473 0.00282 0.54755 H 3 0.45245 0.00000 0.54473 0.00282 0.54755 H 4 -0.03386 0.00000 1.03329 0.00057 1.03386 H 5 -0.03388 0.00000 1.03332 0.00057 1.03388 H 6 -0.03388 0.00000 1.03332 0.00057 1.03388 B 7 -0.27524 1.99932 3.26485 0.01106 5.27524 N 8 -0.98053 1.99958 5.97695 0.00400 7.98053 ======================================================================= * Total * 0.00000 3.99890 13.97587 0.02523 18.00000 Natural Population -------------------------------------------------------- Core 3.99890 ( 99.9726% of 4) Valence 13.97587 ( 99.8276% of 14) Natural Minimal Basis 17.97477 ( 99.8599% of 18) Natural Rydberg Basis 0.02523 ( 0.1401% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.54) H 2 1S( 0.54) H 3 1S( 0.54) H 4 1S( 1.03) H 5 1S( 1.03) H 6 1S( 1.03) B 7 [core]2S( 0.76)2p( 2.50)3p( 0.01) N 8 [core]2S( 1.46)2p( 4.51) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.91320 0.08680 2 7 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99890 ( 99.973% of 4) Valence Lewis 13.91430 ( 99.388% of 14) ================== ============================ Total Lewis 17.91320 ( 99.518% of 18) ----------------------------------------------------- Valence non-Lewis 0.07363 ( 0.409% of 18) Rydberg non-Lewis 0.01317 ( 0.073% of 18) ================== ============================ Total non-Lewis 0.08680 ( 0.482% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99390) BD ( 1) H 1 - N 8 ( 26.69%) 0.5166* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0026 -0.0346 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3828 -0.0059 0.0603 0.0002 0.8140 0.0029 -0.0012 -0.0161 0.0020 0.0038 0.0132 2. (1.99390) BD ( 1) H 2 - N 8 ( 26.69%) 0.5167* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0286 0.0195 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3829 -0.0059 0.6748 0.0024 -0.4592 -0.0017 -0.0134 0.0091 -0.0125 -0.0053 -0.0026 3. (1.99390) BD ( 1) H 3 - N 8 ( 26.69%) 0.5167* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0052 -0.0312 -0.0151 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 0.3830 0.0059 0.7351 0.0027 0.3547 0.0013 -0.0146 -0.0070 -0.0105 0.0070 0.0056 4. (1.97918) BD ( 1) H 4 - B 7 ( 52.09%) 0.7217* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 0.0011 0.0155 ( 47.91%) 0.6922* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5185 0.0038 0.0003 0.2530 0.0216 -0.0604 0.0011 -0.8137 0.0151 -0.0004 -0.0050 0.0034 0.0002 0.0261 5. (1.97916) BD ( 1) H 5 - B 7 ( 52.09%) 0.7217* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 -0.0140 -0.0068 ( 47.91%) 0.6922* B 7 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 0.2528 0.0216 0.7349 -0.0137 0.3547 -0.0066 0.0045 0.0022 0.0180 -0.0183 -0.0059 6. (1.97916) BD ( 1) H 6 - B 7 ( 52.09%) 0.7217* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 0.0128 -0.0087 ( 47.91%) 0.6922* B 7 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 0.2528 0.0216 -0.6746 0.0126 0.4593 -0.0086 -0.0042 0.0028 -0.0214 -0.0154 -0.0008 7. (1.99509) BD ( 1) B 7 - N 8 ( 20.82%) 0.4563* B 7 s( 19.46%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 0.4400 -0.0308 -0.0011 -0.8943 -0.0551 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0451 -0.0261 ( 79.18%) 0.8898* N 8 s( 43.97%)p 1.27( 56.03%)d 0.00( 0.00%) 0.0001 0.6630 0.0067 0.0008 0.7483 -0.0176 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 8. (1.99932) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99959) CR ( 1) N 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00184) RY*( 1) H 1 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 0.2344 0.0016 0.0216 11. (0.00018) RY*( 2) H 1 s( 5.54%)p17.06( 94.46%) 0.0014 0.2353 -0.9699 -0.0045 -0.0616 12. (0.00013) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.9973 -0.0739 13. (0.00001) RY*( 4) H 1 s( 0.13%)p99.99( 99.87%) 14. (0.00185) RY*( 1) H 2 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9719 0.2342 0.0179 -0.0122 15. (0.00018) RY*( 2) H 2 s( 5.53%)p17.09( 94.47%) 0.0014 0.2351 -0.9700 -0.0508 0.0354 16. (0.00013) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0007 -0.5626 -0.8267 17. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 18. (0.00185) RY*( 1) H 3 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9719 0.2342 -0.0195 -0.0095 19. (0.00018) RY*( 2) H 3 s( 5.53%)p17.09( 94.47%) 0.0014 0.2351 -0.9700 0.0557 0.0274 20. (0.00013) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0005 -0.4346 0.9006 21. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 22. (0.00015) RY*( 1) H 4 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 -0.0049 -0.0656 23. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.49%)p99.99( 99.51%) 25. (0.00001) RY*( 4) H 4 s( 0.46%)p99.99( 99.54%) 26. (0.00015) RY*( 1) H 5 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 0.0594 0.0286 27. (0.00001) RY*( 2) H 5 s( 0.49%)p99.99( 99.51%) 28. (0.00001) RY*( 3) H 5 s( 0.37%)p99.99( 99.63%) 29. (0.00002) RY*( 4) H 5 s( 0.09%)p99.99( 99.91%) 30. (0.00015) RY*( 1) H 6 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 -0.0545 0.0371 31. (0.00001) RY*( 2) H 6 s( 0.49%)p99.99( 99.51%) 32. (0.00001) RY*( 3) H 6 s( 0.31%)p99.99( 99.69%) 33. (0.00002) RY*( 4) H 6 s( 0.14%)p99.99( 99.86%) 34. (0.00180) RY*( 1) B 7 s( 0.00%)p 1.00( 92.70%)d 0.08( 7.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9625 0.0000 -0.0007 -0.2438 0.0002 -0.1138 0.0128 0.0222 35. (0.00180) RY*( 2) B 7 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0007 0.0227 0.9625 -0.0002 -0.2438 0.0256 0.0570 0.0986 36. (0.00113) RY*( 3) B 7 s( 7.82%)p10.97( 85.77%)d 0.82( 6.42%) 0.0000 -0.0062 0.2239 -0.1673 -0.0822 0.9225 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.2193 0.1267 37. (0.00003) RY*( 4) B 7 s( 95.33%)p 0.01( 0.92%)d 0.04( 3.76%) 38. (0.00000) RY*( 5) B 7 s( 93.75%)p 0.07( 6.25%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.36%)d72.63( 98.64%) 42. (0.00000) RY*( 9) B 7 s( 2.32%)p 2.61( 6.05%)d39.50( 91.63%) 43. (0.00000) RY*(10) B 7 s( 0.70%)p 3.95( 2.78%)d99.99( 96.51%) 44. (0.00055) RY*( 1) N 8 s( 0.00%)p 1.00( 4.79%)d19.90( 95.21%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0226 -0.2176 0.0001 0.0011 -0.9272 0.0050 -0.2970 0.0327 0.0566 45. (0.00055) RY*( 2) N 8 s( 0.00%)p 1.00( 4.83%)d19.72( 95.17%) 0.0000 0.0000 0.0006 -0.0002 0.0000 -0.0001 -0.0001 -0.0013 -0.0226 -0.2185 -0.0050 -0.9269 0.0654 0.1484 0.2572 46. (0.00022) RY*( 3) N 8 s( 10.37%)p 8.56( 88.83%)d 0.08( 0.79%) 0.0000 0.0182 0.3094 -0.0875 0.0039 0.9425 0.0000 0.0001 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0771 0.0445 47. (0.00004) RY*( 4) N 8 s( 80.88%)p 0.14( 10.99%)d 0.10( 8.13%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 94.74%)d 0.06( 5.26%) 49. (0.00000) RY*( 6) N 8 s( 99.86%)p 0.00( 0.14%)d 0.00( 0.00%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 94.79%)d 0.05( 5.21%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 52. (0.00000) RY*( 9) N 8 s( 6.70%)p 0.02( 0.14%)d13.90( 93.16%) 53. (0.00000) RY*(10) N 8 s( 2.21%)p 0.17( 0.38%)d44.09( 97.41%) 54. (0.01791) BD*( 1) H 1 - N 8 ( 73.31%) 0.8562* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0026 -0.0346 ( 26.69%) -0.5166* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3828 -0.0059 0.0603 0.0002 0.8140 0.0029 -0.0012 -0.0161 0.0020 0.0038 0.0132 55. (0.01794) BD*( 1) H 2 - N 8 ( 73.31%) 0.8562* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0286 0.0195 ( 26.69%) -0.5167* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3829 -0.0059 0.6748 0.0024 -0.4592 -0.0017 -0.0134 0.0091 -0.0125 -0.0053 -0.0026 56. (0.01794) BD*( 1) H 3 - N 8 ( 73.31%) 0.8562* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0052 -0.0312 -0.0151 ( 26.69%) -0.5167* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 0.3830 0.0059 0.7351 0.0027 0.3547 0.0013 -0.0146 -0.0070 -0.0105 0.0070 0.0056 57. (0.00565) BD*( 1) H 4 - B 7 ( 47.91%) 0.6922* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 -0.0011 -0.0155 ( 52.09%) -0.7217* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5185 -0.0038 -0.0003 -0.2530 -0.0216 0.0604 -0.0011 0.8137 -0.0151 0.0004 0.0050 -0.0034 -0.0002 -0.0261 58. (0.00565) BD*( 1) H 5 - B 7 ( 47.91%) 0.6922* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 0.0140 0.0068 ( 52.09%) -0.7217* B 7 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 -0.2528 -0.0216 -0.7349 0.0137 -0.3547 0.0066 -0.0045 -0.0022 -0.0180 0.0183 0.0059 59. (0.00565) BD*( 1) H 6 - B 7 ( 47.91%) 0.6922* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 -0.0128 0.0087 ( 52.09%) -0.7217* B 7 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 -0.2528 -0.0216 0.6746 -0.0126 -0.4593 0.0086 0.0042 -0.0028 0.0214 0.0154 0.0008 60. (0.00289) BD*( 1) B 7 - N 8 ( 79.18%) 0.8898* B 7 s( 19.46%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 0.4400 -0.0308 -0.0011 -0.8943 -0.0551 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0451 -0.0261 ( 20.82%) -0.4563* N 8 s( 43.97%)p 1.27( 56.03%)d 0.00( 0.00%) 0.0001 0.6630 0.0067 0.0008 0.7483 -0.0176 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - N 8 158.9 348.9 -- -- -- 25.7 171.1 4.7 2. BD ( 1) H 2 - N 8 58.3 294.6 -- -- -- 120.5 119.9 4.7 3. BD ( 1) H 3 - N 8 66.0 67.2 -- -- -- 113.1 242.2 4.7 4. BD ( 1) H 4 - B 7 21.1 168.9 -- -- -- 160.6 347.8 1.8 5. BD ( 1) H 5 - B 7 114.0 247.2 -- -- -- 65.7 69.2 1.8 6. BD ( 1) H 6 - B 7 121.8 114.6 -- -- -- 57.8 292.5 1.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 8 / 35. RY*( 2) B 7 0.95 1.17 0.030 1. BD ( 1) H 1 - N 8 / 57. BD*( 1) H 4 - B 7 1.22 1.25 0.035 1. BD ( 1) H 1 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 2. BD ( 1) H 2 - N 8 / 34. RY*( 1) B 7 0.65 1.17 0.025 2. BD ( 1) H 2 - N 8 / 59. BD*( 1) H 6 - B 7 1.22 1.25 0.035 2. BD ( 1) H 2 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 3. BD ( 1) H 3 - N 8 / 34. RY*( 1) B 7 0.77 1.17 0.027 3. BD ( 1) H 3 - N 8 / 58. BD*( 1) H 5 - B 7 1.22 1.25 0.035 3. BD ( 1) H 3 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 4. BD ( 1) H 4 - B 7 / 54. BD*( 1) H 1 - N 8 3.99 0.60 0.044 4. BD ( 1) H 4 - B 7 / 58. BD*( 1) H 5 - B 7 0.98 0.96 0.027 4. BD ( 1) H 4 - B 7 / 59. BD*( 1) H 6 - B 7 0.98 0.96 0.027 5. BD ( 1) H 5 - B 7 / 56. BD*( 1) H 3 - N 8 3.99 0.60 0.044 5. BD ( 1) H 5 - B 7 / 57. BD*( 1) H 4 - B 7 0.98 0.96 0.027 5. BD ( 1) H 5 - B 7 / 59. BD*( 1) H 6 - B 7 0.98 0.96 0.027 6. BD ( 1) H 6 - B 7 / 55. BD*( 1) H 2 - N 8 3.99 0.60 0.044 6. BD ( 1) H 6 - B 7 / 57. BD*( 1) H 4 - B 7 0.98 0.96 0.027 6. BD ( 1) H 6 - B 7 / 58. BD*( 1) H 5 - B 7 0.98 0.96 0.027 7. BD ( 1) B 7 - N 8 / 10. RY*( 1) H 1 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 2 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 18. RY*( 1) H 3 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 54. BD*( 1) H 1 - N 8 1.00 0.96 0.028 7. BD ( 1) B 7 - N 8 / 55. BD*( 1) H 2 - N 8 1.00 0.96 0.028 7. BD ( 1) B 7 - N 8 / 56. BD*( 1) H 3 - N 8 1.00 0.96 0.028 8. CR ( 1) B 7 / 54. BD*( 1) H 1 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 55. BD*( 1) H 2 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 56. BD*( 1) H 3 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 0.60 6.93 0.058 9. CR ( 1) N 8 / 36. RY*( 3) B 7 1.66 14.99 0.141 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 1.48 14.70 0.132 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 8 1.99390 -0.62646 57(v),35(v),60(g) 2. BD ( 1) H 2 - N 8 1.99390 -0.62646 59(v),60(g),34(v) 3. BD ( 1) H 3 - N 8 1.99390 -0.62647 58(v),60(g),34(v) 4. BD ( 1) H 4 - B 7 1.97918 -0.33932 54(v),58(g),59(g) 5. BD ( 1) H 5 - B 7 1.97916 -0.33927 56(v),57(g),59(g) 6. BD ( 1) H 6 - B 7 1.97916 -0.33927 55(v),57(g),58(g) 7. BD ( 1) B 7 - N 8 1.99509 -0.70308 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) B 7 1.99932 -6.51246 60(g),55(v),56(v),54(v) 9. CR ( 1) N 8 1.99959 -14.28343 36(v),60(g) 10. RY*( 1) H 1 0.00184 0.71276 11. RY*( 2) H 1 0.00018 2.18201 12. RY*( 3) H 1 0.00013 2.22599 13. RY*( 4) H 1 0.00001 2.76112 14. RY*( 1) H 2 0.00185 0.71256 15. RY*( 2) H 2 0.00018 2.18217 16. RY*( 3) H 2 0.00013 2.22599 17. RY*( 4) H 2 0.00001 2.76110 18. RY*( 1) H 3 0.00185 0.71253 19. RY*( 2) H 3 0.00018 2.18218 20. RY*( 3) H 3 0.00013 2.22598 21. RY*( 4) H 3 0.00001 2.76111 22. RY*( 1) H 4 0.00015 0.83777 23. RY*( 2) H 4 0.00002 2.40621 24. RY*( 3) H 4 0.00001 2.45401 25. RY*( 4) H 4 0.00001 3.02843 26. RY*( 1) H 5 0.00015 0.83780 27. RY*( 2) H 5 0.00001 2.45367 28. RY*( 3) H 5 0.00001 2.91128 29. RY*( 4) H 5 0.00002 2.52329 30. RY*( 1) H 6 0.00015 0.83781 31. RY*( 2) H 6 0.00001 2.45368 32. RY*( 3) H 6 0.00001 2.83192 33. RY*( 4) H 6 0.00002 2.60264 34. RY*( 1) B 7 0.00180 0.54294 35. RY*( 2) B 7 0.00180 0.54297 36. RY*( 3) B 7 0.00113 0.71155 37. RY*( 4) B 7 0.00003 0.87950 38. RY*( 5) B 7 0.00000 3.27026 39. RY*( 6) B 7 0.00000 1.86643 40. RY*( 7) B 7 0.00000 1.86681 41. RY*( 8) B 7 0.00000 2.00333 42. RY*( 9) B 7 0.00000 1.89747 43. RY*( 10) B 7 0.00000 1.97094 44. RY*( 1) N 8 0.00055 2.22336 45. RY*( 2) N 8 0.00055 2.22260 46. RY*( 3) N 8 0.00022 0.81936 47. RY*( 4) N 8 0.00004 1.48941 48. RY*( 5) N 8 0.00000 0.87462 49. RY*( 6) N 8 0.00000 3.77122 50. RY*( 7) N 8 0.00000 0.87401 51. RY*( 8) N 8 0.00000 2.09821 52. RY*( 9) N 8 0.00000 2.28007 53. RY*( 10) N 8 0.00000 2.15825 54. BD*( 1) H 1 - N 8 0.01791 0.25983 55. BD*( 1) H 2 - N 8 0.01794 0.25983 56. BD*( 1) H 3 - N 8 0.01794 0.25984 57. BD*( 1) H 4 - B 7 0.00565 0.62068 58. BD*( 1) H 5 - B 7 0.00565 0.62046 59. BD*( 1) H 6 - B 7 0.00565 0.62046 60. BD*( 1) B 7 - N 8 0.00289 0.41671 ------------------------------- Total Lewis 17.91320 ( 99.5178%) Valence non-Lewis 0.07363 ( 0.4090%) Rydberg non-Lewis 0.01317 ( 0.0732%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -798.6444 -403.3969 -402.0474 0.0010 0.0010 0.0011 Low frequencies --- 640.9579 641.7034 912.1452 Diagonal vibrational polarizability: 2.3866665 1.1914067 1.1912638 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 -- 395.1503 552.5838 553.8346 Red. masses -- 1.0078 1.1316 1.1318 Frc consts -- 0.0927 0.2036 0.2045 IR Inten -- 0.0000 0.1013 0.1021 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.41 -0.03 0.28 -0.01 0.10 -0.03 -0.11 0.00 2 1 0.00 -0.23 -0.34 -0.16 0.00 0.11 -0.22 -0.10 -0.01 3 1 0.00 -0.18 0.37 -0.11 -0.01 0.11 0.25 -0.10 0.00 4 1 0.00 0.41 -0.03 0.66 -0.02 0.15 -0.07 -0.32 0.01 5 1 0.00 -0.18 0.37 -0.27 -0.07 0.29 0.60 -0.18 0.06 6 1 0.00 -0.23 -0.34 -0.39 0.07 0.26 -0.53 -0.21 -0.09 7 5 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 996.6140 1042.0286 1056.0002 Red. masses -- 1.7197 1.8455 1.0633 Frc consts -- 1.0064 1.1807 0.6986 IR Inten -- 23.3880 33.4368 0.3724 Atom AN X Y Z X Y Z X Y Z 1 1 -0.22 0.00 -0.02 -0.13 0.00 -0.02 0.07 -0.05 0.02 2 1 -0.22 -0.01 0.01 -0.13 -0.02 0.01 -0.11 -0.02 0.03 3 1 -0.22 0.01 0.01 -0.13 0.02 0.01 0.03 -0.04 0.05 4 1 0.50 0.01 0.12 -0.47 -0.05 -0.27 0.20 0.55 0.07 5 1 0.50 -0.11 -0.05 -0.47 0.23 0.15 0.10 0.24 -0.62 6 1 0.50 0.10 -0.07 -0.45 -0.21 0.15 -0.34 -0.23 0.00 7 5 0.16 0.00 0.00 0.27 0.00 0.00 0.01 -0.05 0.05 8 7 -0.19 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 -0.01 7 8 9 A A A Frequencies -- 1056.7002 1259.7272 1260.8218 Red. masses -- 1.0625 1.2867 1.2871 Frc consts -- 0.6990 1.2030 1.2055 IR Inten -- 0.3249 25.6634 25.7190 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 -0.05 -0.02 0.66 0.09 0.14 -0.26 0.20 -0.07 2 1 -0.02 -0.04 -0.05 -0.10 0.11 0.20 0.70 0.15 -0.06 3 1 0.10 -0.01 -0.03 -0.55 0.05 0.18 -0.44 0.16 -0.12 4 1 -0.25 0.45 -0.17 -0.25 0.03 -0.01 0.10 0.09 0.00 5 1 0.32 -0.26 0.14 0.21 -0.03 0.05 0.17 0.03 -0.07 6 1 -0.06 0.37 0.59 0.04 0.05 0.07 -0.26 0.00 0.01 7 5 0.00 -0.05 -0.05 0.00 0.04 0.08 0.00 0.08 -0.04 8 7 0.00 0.01 0.01 0.00 -0.05 -0.11 0.00 -0.11 0.05 10 11 12 A A A Frequencies -- 1547.7679 1714.9704 1715.3520 Red. masses -- 1.2329 1.0533 1.0533 Frc consts -- 1.7402 1.8252 1.8260 IR Inten -- 57.6005 21.6116 21.6024 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.02 0.20 -0.21 -0.51 -0.07 -0.20 0.54 -0.14 2 1 0.53 0.17 -0.12 0.28 0.24 0.10 -0.09 0.36 0.61 3 1 0.54 -0.18 -0.09 -0.06 -0.29 0.67 0.28 -0.20 0.08 4 1 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.01 5 1 0.00 0.01 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.00 6 1 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.02 7 5 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 8 7 -0.13 0.00 0.00 0.00 0.04 -0.05 0.00 -0.05 -0.04 13 14 15 A A A Frequencies -- 2468.7020 2539.3893 2539.4418 Red. masses -- 1.0238 1.0897 1.0896 Frc consts -- 3.6761 4.1400 4.1399 IR Inten -- 7.0041 13.8004 13.7594 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.04 0.55 -0.28 0.06 0.76 0.01 -0.02 -0.04 2 1 -0.17 0.46 -0.31 0.13 -0.30 0.18 -0.25 0.56 -0.39 3 1 -0.17 -0.50 -0.24 0.15 0.38 0.17 0.24 0.57 0.29 4 1 0.00 0.00 -0.01 0.02 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 6 1 0.00 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 0.01 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.03 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.08 0.01 16 17 18 A A A Frequencies -- 3097.7579 3180.1515 3180.8791 Red. masses -- 1.0385 1.1118 1.1118 Frc consts -- 5.8714 6.6246 6.6280 IR Inten -- 87.3937 182.0223 181.9293 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 3 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.00 4 1 -0.20 0.04 0.54 0.03 -0.02 -0.07 -0.29 0.05 0.76 5 1 -0.20 -0.49 -0.24 0.23 0.55 0.28 0.16 0.40 0.18 6 1 -0.20 0.45 -0.31 -0.26 0.57 -0.39 0.12 -0.27 0.16 7 5 0.06 0.00 0.00 0.00 -0.10 0.02 0.00 -0.02 -0.10 8 7 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 23.57595 89.79514 89.79651 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.67382 0.96457 0.96456 Rotational constants (GHZ): 76.55010 20.09843 20.09812 Zero-point vibrational energy 180384.1 (Joules/Mol) 43.11284 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 568.53 795.04 796.84 1433.90 1499.24 (Kelvin) 1519.35 1520.35 1812.46 1814.04 2226.89 2467.46 2468.01 3551.91 3653.61 3653.69 4456.98 4575.52 4576.57 Zero-point correction= 0.068705 (Hartree/Particle) Thermal correction to Energy= 0.072389 Thermal correction to Enthalpy= 0.073333 Thermal correction to Gibbs Free Energy= 0.045502 Sum of electronic and zero-point Energies= -83.114970 Sum of electronic and thermal Energies= -83.111286 Sum of electronic and thermal Enthalpies= -83.110342 Sum of electronic and thermal Free Energies= -83.138173 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.425 11.536 58.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 19.880 Vibrational 43.647 5.574 2.462 Vibration 1 0.762 1.481 0.981 Vibration 2 0.908 1.134 0.539 Vibration 3 0.909 1.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.117647D-20 -20.929419 -48.191769 Total V=0 0.470410D+11 10.672476 24.574285 Vib (Bot) 0.350348D-31 -31.455500 -72.428965 Vib (Bot) 1 0.452655D+00 -0.344233 -0.792625 Vib (Bot) 2 0.283293D+00 -0.547764 -1.261274 Vib (Bot) 3 0.282312D+00 -0.549270 -1.264741 Vib (V=0) 0.140086D+01 0.146396 0.337089 Vib (V=0) 1 0.117446D+01 0.069838 0.160809 Vib (V=0) 2 0.107468D+01 0.031278 0.072021 Vib (V=0) 3 0.107420D+01 0.031083 0.071572 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.493557D+04 3.693337 8.504223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.015263168 -0.058058301 -0.000007351 2 1 0.015277569 0.029018253 0.050276130 3 1 0.015274616 0.029018830 -0.050271435 4 1 0.011236977 -0.052360319 0.000004891 5 1 0.011215649 0.026141742 -0.045274008 6 1 0.011202653 0.026148108 0.045271391 7 5 0.017037686 0.000089709 0.000003775 8 7 -0.096508317 0.000001979 -0.000003393 ------------------------------------------------------------------- Cartesian Forces: Max 0.096508317 RMS 0.034760589 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 --- 0.00596 0.01996 0.02004 0.04693 0.04898 Eigenvalues --- 0.04902 0.09830 0.09838 0.12978 0.14202 Eigenvalues --- 0.14203 0.22224 0.40790 0.52163 0.52177 Eigenvalues --- 0.71556 0.75955 0.76000 Quadratic step=6.472D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.291D-01. Angle between NR and scaled steps= 19.82 degrees. Angle between quadratic step and forces= 18.71 degrees. Linear search not attempted -- first point. TrRot= -0.008732 0.000021 -0.000006 0.000001 0.000002 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -6.31796 0.01526 0.00000 0.01892 0.01018 -6.30778 Y1 2.61458 -0.05806 0.00000 -0.12153 -0.12152 2.49306 Z1 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 X2 -6.31838 0.01528 0.00000 0.01885 0.01012 -6.30826 Y2 -0.34714 0.02902 0.00000 0.06074 0.06075 -0.28639 Z2 -1.71005 0.05028 0.00000 0.10523 0.10524 -1.60481 X3 -6.31849 0.01527 0.00000 0.01888 0.01015 -6.30834 Y3 -0.34722 0.02902 0.00000 0.06068 0.06069 -0.28653 Z3 1.70994 -0.05027 0.00000 -0.10524 -0.10523 1.60471 X4 -1.98886 0.01124 0.00000 0.01349 0.00476 -1.98409 Y4 -1.33421 -0.05236 0.00000 -0.10437 -0.10435 -1.43856 Z4 0.00011 0.00000 0.00000 0.00001 0.00001 0.00013 X5 -1.98976 0.01122 0.00000 0.01354 0.00480 -1.98495 Y5 1.62741 0.02614 0.00000 0.05213 0.05215 1.67956 Z5 -1.71016 -0.04527 0.00000 -0.09032 -0.09032 -1.80048 X6 -1.98973 0.01120 0.00000 0.01347 0.00474 -1.98499 Y6 1.62756 0.02615 0.00000 0.05217 0.05219 1.67975 Z6 1.71005 0.04527 0.00000 0.09030 0.09030 1.80035 X7 -2.73624 0.01704 0.00000 0.06093 0.05219 -2.68405 Y7 0.63995 0.00009 0.00000 0.00007 0.00008 0.64003 Z7 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 X8 -5.57130 -0.09651 0.00000 -0.08821 -0.09695 -5.66825 Y8 0.63995 0.00000 0.00000 0.00000 0.00001 0.63996 Z8 0.00000 0.00000 0.00000 0.00002 0.00003 0.00003 Item Value Threshold Converged? Maximum Force 0.096508 0.000450 NO RMS Force 0.034761 0.000300 NO Maximum Displacement 0.121522 0.001800 NO RMS Displacement 0.061044 0.001200 NO Predicted change in Energy=-3.451244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-115|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JP2016|03 -May-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity| |BH3NH3 Optimisation||0,1|H,-3.34332124,1.38357641,0.|H,-3.34354324,-0 .18369659,-0.904922|H,-3.34360224,-0.18374159,0.904863|H,-1.05245724,- 0.70603359,0.00006|H,-1.05293524,0.86118741,-0.904978|H,-1.05291724,0. 86126941,0.904921|B,-1.44795724,0.33864541,0.|N,-2.94820724,0.33864541 ,0.||Version=EM64W-G09RevD.01|State=1-A|HF=-83.1836749|RMSD=6.490e-009 |RMSF=3.476e-002|ZeroPoint=0.0687047|Thermal=0.0723889|Dipole=-2.22627 87,-0.000106,-0.0000182|DipoleDeriv=0.1123742,0.0801923,0.0000024,0.09 32505,0.1297222,-0.0000117,-0.000021,0.0000333,0.1906601,0.1122304,-0. 0401566,-0.069509,-0.046702,0.1754104,-0.026422,-0.0808795,-0.0264376, 0.1448628,0.11223,-0.0401784,0.0695274,-0.0467223,0.1754169,0.0264277, 0.080871,0.0264393,0.1448797,-0.1811757,0.0333844,-0.0000215,0.1054995 ,-0.373307,0.0000236,-0.0000214,0.0000247,-0.049217,-0.1812142,-0.0166 481,0.0287874,-0.0527473,-0.1303201,0.1403992,0.091311,0.1403784,-0.29 24345,-0.1812465,-0.01661,-0.0287867,-0.0527501,-0.130381,-0.1403801,- 0.0913198,-0.14036,-0.2924119,0.4261039,-0.0001782,0.0000295,-0.000049 8,0.1914458,-0.0000356,0.0000393,-0.0000222,0.1914795,-0.2193023,0.000 1945,-0.0000295,0.0002216,-0.0379872,-0.0000012,0.0000204,-0.0000558,- 0.0378187|Polar=23.879381,0.0005385,23.7669488,-0.0002443,-0.0003793,2 3.7709455|PG=C01 [X(B1H6N1)]|NImag=0||0.08408978,-0.05029944,0.2095682 3,0.00003495,0.00000208,0.07380126,0.00210976,0.00534322,0.01081233,0. 08432481,-0.01204169,-0.01117903,-0.02349333,0.02517098,0.10773091,0.0 0077422,0.00157677,0.00146722,0.04362967,0.05873005,0.17561420,0.00212 476,0.00535067,-0.01080745,0.00211934,0.00669407,-0.01004134,0.0842750 9,-0.01204383,-0.01118844,0.02350111,0.00669014,0.00779537,-0.01253109 ,0.02520836,0.10774685,-0.00077155,-0.00157433,0.00146822,0.01003210,0 .01253736,-0.01750658,-0.04357569,-0.05880392,0.17555473,-0.00742658,0 .00136456,-0.00000006,0.00191430,0.00060335,0.00097953,0.00184139,0.00 064460,-0.00096061,0.06309261,-0.00198552,0.00313469,0.00000133,0.0012 0420,0.00007198,0.00070091,0.00121066,0.00007302,-0.00070062,-0.107992 04,0.30922940,0.00000247,-0.00000088,0.00179779,0.00111903,0.00029648, 0.00006252,-0.00109407,-0.00030380,0.00006395,0.00005574,-0.00002691,0 .01328209,0.00183953,-0.00115618,0.00006767,0.00190027,0.00053949,0.00 102399,-0.00743354,-0.00068268,0.00118352,0.00468682,0.00335644,-0.007 21993,0.06311473,-0.00153898,0.00049944,-0.00005927,0.00036582,-0.0003 6387,0.00004492,0.00099069,0.00213270,-0.00057892,-0.00793096,-0.00969 401,0.02046709,0.05394379,0.08730700,0.00051074,-0.00045428,-0.0003640 4,0.00160785,0.00045265,0.00049951,-0.00171721,-0.00057948,0.00280185, -0.00070411,-0.00007453,0.00208551,-0.09334044,-0.12813566,0.23511077, 0.00190836,-0.00115772,-0.00005213,-0.00743119,-0.00068253,-0.00118257 ,0.00189724,0.00053695,-0.00102146,0.00468065,0.00335736,0.00722344,0. 00468285,0.00457184,0.00650284,0.06311439,-0.00158109,0.00049862,0.000 05187,0.00099254,0.00213200,0.00057959,0.00036376,-0.00036189,-0.00004 102,-0.00792567,-0.00969104,-0.02046542,0.00457578,0.00797616,0.010271 91,0.05392490,0.08728612,-0.00048928,0.00045163,-0.00037051,0.00171892 ,0.00057979,0.00280234,-0.00160239,-0.00044805,0.00049986,0.00070649,0 .00007378,0.00208567,-0.00651223,-0.01027029,-0.01556907,0.09339237,0. 12807227,0.23510788,-0.00979221,0.00537081,-0.00000896,-0.00976602,-0. 00268034,-0.00464404,-0.00971691,-0.00269561,0.00463783,-0.05395647,0. 10270464,-0.00007713,-0.05398735,-0.05131203,0.08875671,-0.05401746,-0 .05127680,-0.08881916,0.40259029,0.03019025,-0.00184296,0.00000489,-0. 01506409,-0.00016806,-0.00095856,-0.01507380,-0.00016704,0.00096185,0. 09142762,-0.29402940,0.00003146,-0.04567197,-0.08715393,0.11943800,-0. 04565310,-0.08713070,-0.11938283,-0.00005285,0.52106801,-0.00001023,-0 .00000850,0.00039286,-0.02610424,-0.00095822,-0.00127784,0.02608380,0. 00096704,-0.00127147,-0.00005584,0.00003302,-0.01814412,0.07900819,0.1 1944141,-0.22492943,-0.07906146,-0.11939053,-0.22491637,0.00017099,-0. 00009227,0.52075320,-0.07485339,0.03518407,-0.00004636,-0.07517126,-0. 01760332,-0.03053946,-0.07510737,-0.01765793,0.03047586,-0.01483273,-0 .00185576,-0.00000956,-0.01480330,0.00090982,-0.00161638,-0.01483484,0 .00092658,0.00160528,-0.21135387,-0.00010205,-0.00003120,0.48095676,0. 04930029,-0.18949055,-0.00000868,-0.02470281,-0.10601930,-0.04814259,- 0.02474441,-0.10603057,0.04819959,0.02980855,0.00090536,0.00000199,-0. 01490467,-0.00070350,-0.00091862,-0.01489772,-0.00070927,0.00092370,-0 .00005782,-0.05057592,0.00000804,0.00019859,0.45262376,-0.00005132,0.0 0000751,-0.07819279,-0.04281566,-0.04814479,-0.16166138,0.04275435,0.0 4819819,-0.16161056,-0.00002113,-0.00000698,-0.00123341,0.02578922,-0. 00090929,0.00036489,-0.02580103,0.00092132,0.00036020,-0.00001623,-0.0 0000255,-0.05060682,0.00016181,-0.00006342,0.45257987||-0.01526317,0.0 5805830,0.00000735,-0.01527757,-0.02901825,-0.05027613,-0.01527462,-0. 02901883,0.05027143,-0.01123698,0.05236032,-0.00000489,-0.01121565,-0. 02614174,0.04527401,-0.01120265,-0.02614811,-0.04527139,-0.01703769,-0 .00008971,-0.00000378,0.09650832,-0.00000198,0.00000339|||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 13:10:08 2018.