Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8564. 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 10-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\br516\year 2 labs\inorganic_comp\BR_NH3BH3_freq_631g_d p.chk Default route: MaxDisk=10GB -------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity pop=full -------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.22857 0.07725 1.04204 H -1.2288 0.86382 -0.58785 H -1.22885 -0.94102 -0.45409 H 1.06229 -0.0773 -1.04186 H 1.06181 0.94113 0.45416 H 1.06184 -0.86381 0.58806 B -0.83346 -0.00001 -0.00004 N 0.66679 0. -0.00004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.228567 0.077245 1.042038 2 1 0 -1.228798 0.863817 -0.587849 3 1 0 -1.228850 -0.941018 -0.454091 4 1 0 1.062290 -0.077299 -1.041858 5 1 0 1.061814 0.941132 0.454162 6 1 0 1.061839 -0.863808 0.588055 7 5 0 -0.833457 -0.000009 -0.000035 8 7 0 0.666793 -0.000004 -0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809768 1.809785 0.000000 4 H 3.100731 2.518116 2.518095 0.000000 5 H 2.517488 2.517671 3.100734 1.809773 0.000000 6 H 2.517467 3.100719 2.517794 1.809755 1.809899 7 B 1.117138 1.117146 1.117139 2.164538 2.164277 8 N 2.164321 2.164479 2.164516 1.117039 1.117175 6 7 8 6 H 0.000000 7 B 2.164289 0.000000 8 N 1.117173 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 -1.228567 0.078425 1.041950 2 1 0 -1.228798 0.863151 -0.588826 3 1 0 -1.228850 -0.941531 -0.453025 4 1 0 1.062290 -0.078478 -1.041769 5 1 0 1.061814 0.941646 0.453097 6 1 0 1.061839 -0.863142 0.589033 7 5 0 -0.833457 -0.000009 -0.000035 8 7 0 0.666793 -0.000004 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501007 20.0983623 20.0980544 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 41.7274010631 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) = -83.1836752324 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 1.56D+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 9.84D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 1.04D-06 2.62D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 4.60D-10 5.86D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 8.83D-14 9.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 124 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 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23256 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45128 0.45130 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73652 0.75662 Alpha virt. eigenvalues -- 0.75667 0.86744 0.97677 0.97679 1.13700 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43831 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45718 2.45721 2.57989 2.68577 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.43760 -6.62437 -0.92391 -0.52664 -0.52662 1 1 H 1S 0.00002 -0.00023 0.01230 0.02995 -0.00225 2 2S 0.00007 0.00620 0.01073 0.02817 -0.00212 3 3PX -0.00003 0.00028 0.00131 0.00076 -0.00006 4 3PY 0.00000 -0.00006 -0.00014 0.00001 0.00132 5 3PZ 0.00000 -0.00083 -0.00185 -0.00125 -0.00001 6 2 H 1S 0.00002 -0.00023 0.01230 -0.01234 0.02665 7 2S 0.00007 0.00620 0.01072 -0.01179 0.02518 8 3PX -0.00003 0.00028 0.00131 -0.00030 0.00067 9 3PY 0.00000 -0.00069 -0.00153 0.00108 -0.00058 10 3PZ 0.00000 0.00047 0.00104 0.00071 0.00109 11 3 H 1S 0.00002 -0.00023 0.01230 -0.01622 -0.02444 12 2S 0.00007 0.00620 0.01072 -0.01545 -0.02308 13 3PX -0.00003 0.00028 0.00131 -0.00040 -0.00061 14 3PY 0.00000 0.00075 0.00167 -0.00106 -0.00059 15 3PZ 0.00000 0.00036 0.00080 0.00070 -0.00111 16 4 H 1S 0.00028 0.00022 0.11638 -0.26020 0.01969 17 2S -0.00030 0.00141 0.01521 -0.16759 0.01268 18 3PX -0.00002 -0.00031 -0.00567 0.00692 -0.00053 19 3PY 0.00001 0.00001 0.00120 -0.00013 0.01008 20 3PZ 0.00007 0.00014 0.01587 -0.01186 0.00014 21 5 H 1S 0.00028 0.00022 0.11634 0.14660 0.21519 22 2S -0.00030 0.00141 0.01521 0.09447 0.13864 23 3PX -0.00002 -0.00031 -0.00566 -0.00397 -0.00575 24 3PY -0.00007 -0.00013 -0.01434 -0.00960 -0.00635 25 3PZ -0.00003 -0.00006 -0.00690 0.00461 -0.00936 26 6 H 1S 0.00028 0.00022 0.11634 0.11252 -0.23485 27 2S -0.00030 0.00141 0.01521 0.07251 -0.15131 28 3PX -0.00002 -0.00031 -0.00566 -0.00306 0.00628 29 3PY 0.00006 0.00011 0.01315 0.00933 -0.00636 30 3PZ -0.00004 -0.00008 -0.00897 0.00462 0.00962 31 7 B 1S -0.00001 0.99245 -0.04550 -0.00080 0.00002 32 2S -0.00003 0.05938 0.06008 0.00110 -0.00003 33 2PX 0.00040 0.00222 0.06925 0.00043 -0.00001 34 2PY 0.00000 0.00000 0.00000 0.01087 0.07152 35 2PZ 0.00000 0.00000 0.00000 0.07151 -0.01087 36 3S -0.00075 -0.02852 -0.02398 0.00060 -0.00002 37 3PX -0.00024 0.00060 -0.01092 0.00006 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00056 -0.00369 39 3PZ 0.00000 0.00000 0.00000 -0.00369 0.00056 40 4XX 0.00048 -0.00984 0.01877 0.00006 0.00000 41 4YY -0.00002 -0.01069 -0.00678 -0.00094 -0.00006 42 4ZZ -0.00002 -0.01069 -0.00678 0.00086 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00157 0.01034 44 4XZ 0.00000 0.00000 0.00000 0.01034 -0.00157 45 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00103 46 8 N 1S 0.99272 -0.00017 -0.20532 -0.00002 0.00000 47 2S 0.03441 0.00015 0.43882 0.00003 0.00000 48 2PX 0.00071 0.00032 0.03029 -0.00210 0.00006 49 2PY 0.00000 0.00000 0.00000 0.07262 0.47795 50 2PZ 0.00000 0.00000 0.00000 0.47796 -0.07262 51 3S 0.00415 0.00021 0.45330 0.00000 0.00000 52 3PX -0.00029 -0.00079 0.01862 -0.00119 0.00003 53 3PY 0.00000 0.00000 0.00000 0.03984 0.26224 54 3PZ 0.00000 0.00000 0.00000 0.26222 -0.03984 55 4XX -0.00842 -0.00015 -0.00762 0.00003 0.00000 56 4YY -0.00829 -0.00015 -0.00675 0.01109 0.00083 57 4ZZ -0.00829 -0.00015 -0.00675 -0.01111 -0.00083 58 4XY 0.00000 0.00000 0.00000 0.00210 0.01381 59 4XZ 0.00000 0.00000 0.00000 0.01382 -0.00210 60 4YZ 0.00000 0.00000 0.00000 -0.00096 0.01282 6 7 8 9 10 O O O O V Eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 -0.00031 1 1 H 1S -0.09887 0.14865 0.26337 -0.07339 0.02331 2 2S -0.06770 0.15563 0.28680 -0.07992 -0.09525 3 3PX -0.00345 0.00048 0.00619 -0.00172 -0.00287 4 3PY 0.00058 -0.00056 0.00134 0.00624 -0.00015 5 3PZ 0.00776 -0.00739 -0.00511 0.00093 -0.00198 6 2 H 1S -0.09908 0.14864 -0.06812 0.26478 0.02331 7 2S -0.06791 0.15561 -0.07419 0.28831 -0.09513 8 3PX -0.00346 0.00048 -0.00160 0.00622 -0.00287 9 3PY 0.00644 -0.00612 0.00456 -0.00325 -0.00164 10 3PZ -0.00439 0.00418 0.00439 0.00415 0.00112 11 3 H 1S -0.09909 0.14865 -0.19524 -0.19138 0.02331 12 2S -0.06792 0.15561 -0.21260 -0.20838 -0.09511 13 3PX -0.00346 0.00048 -0.00459 -0.00450 -0.00287 14 3PY -0.00702 0.00668 -0.00528 -0.00129 0.00179 15 3PZ -0.00337 0.00322 0.00243 -0.00569 0.00086 16 4 H 1S 0.07549 0.04377 0.08492 -0.02366 -0.10244 17 2S 0.04508 0.06721 0.10875 -0.03030 -0.76792 18 3PX 0.00752 0.00841 0.00272 -0.00076 -0.00070 19 3PY 0.00050 0.00017 -0.00018 -0.00130 0.00085 20 3PZ 0.00664 0.00222 0.00229 -0.00054 0.01128 21 5 H 1S 0.07738 0.04375 -0.06295 -0.06170 -0.10257 22 2S 0.04633 0.06721 -0.08062 -0.07902 -0.76834 23 3PX 0.00747 0.00841 -0.00202 -0.00198 -0.00070 24 3PY -0.00609 -0.00200 0.00191 0.00109 -0.01020 25 3PZ -0.00288 -0.00096 -0.00008 0.00155 -0.00490 26 6 H 1S 0.07728 0.04375 -0.02198 0.08537 -0.10257 27 2S 0.04626 0.06721 -0.02815 0.10933 -0.76833 28 3PX 0.00747 0.00841 -0.00070 0.00274 -0.00070 29 3PY 0.00559 0.00184 -0.00119 0.00171 0.00935 30 3PZ -0.00376 -0.00125 -0.00070 -0.00156 -0.00637 31 7 B 1S 0.16694 -0.09256 0.00000 0.00000 -0.01154 32 2S -0.23275 0.15137 -0.00001 0.00000 0.01003 33 2PX -0.08279 -0.28274 0.00005 -0.00001 -0.08962 34 2PY 0.00004 0.00000 0.13077 0.36173 0.00001 35 2PZ 0.00035 0.00004 0.36173 -0.13077 0.00003 36 3S -0.12908 0.07272 0.00000 -0.00001 0.22993 37 3PX -0.01359 -0.03638 0.00003 -0.00001 -0.16899 38 3PY 0.00000 0.00000 0.06077 0.16811 0.00003 39 3PZ -0.00003 0.00000 0.16807 -0.06076 0.00012 40 4XX -0.01139 -0.03181 -0.00001 0.00000 -0.00028 41 4YY 0.00747 0.01877 -0.02005 0.00245 -0.00286 42 4ZZ 0.00748 0.01877 0.02005 -0.00245 -0.00285 43 4XY 0.00001 0.00000 -0.00331 -0.00915 0.00000 44 4XZ 0.00005 0.00000 -0.00914 0.00330 0.00000 45 4YZ 0.00000 0.00000 -0.00283 -0.02315 0.00000 46 8 N 1S 0.00329 0.04629 0.00001 0.00000 -0.12918 47 2S -0.00804 -0.11860 -0.00001 0.00000 0.21721 48 2PX 0.41963 0.35073 0.00000 0.00001 0.21465 49 2PY 0.00029 0.00001 -0.02730 -0.07554 0.00002 50 2PZ 0.00237 0.00007 -0.07552 0.02730 0.00021 51 3S 0.00222 -0.17252 -0.00007 0.00001 1.49454 52 3PX 0.24346 0.20165 -0.00001 0.00001 0.33777 53 3PY 0.00016 0.00001 -0.01356 -0.03752 0.00003 54 3PZ 0.00132 0.00006 -0.03748 0.01355 0.00032 55 4XX -0.00699 0.00729 0.00001 0.00000 -0.02049 56 4YY 0.00294 0.00084 -0.00694 0.00085 -0.03699 57 4ZZ 0.00284 0.00084 0.00694 -0.00085 -0.03697 58 4XY 0.00001 0.00000 -0.00667 -0.01845 0.00000 59 4XZ 0.00007 0.00000 -0.01846 0.00667 0.00000 60 4YZ -0.00001 0.00000 -0.00098 -0.00802 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.06731 0.06734 0.23256 0.24782 0.24784 1 1 H 1S 0.00017 -0.03025 0.02557 -0.10963 -0.01609 2 2S 0.00040 -0.06648 0.60750 -2.15463 -0.31622 3 3PX -0.00001 0.00220 0.01375 -0.00169 -0.00024 4 3PY -0.00190 0.00009 0.00028 -0.00199 0.01428 5 3PZ 0.00014 0.00137 0.00373 0.00156 -0.00087 6 2 H 1S -0.02626 0.01497 0.02542 0.06881 -0.08691 7 2S -0.05773 0.03286 0.60523 1.35208 -1.70800 8 3PX 0.00191 -0.00109 0.01376 0.00108 -0.00134 9 3PY 0.00045 -0.00150 0.00308 0.00567 0.00597 10 3PZ -0.00145 -0.00098 -0.00212 0.00986 0.00678 11 3 H 1S 0.02609 0.01527 0.02536 0.04092 0.10304 12 2S 0.05731 0.03357 0.60424 0.80396 2.02505 13 3PX -0.00189 -0.00111 0.01376 0.00065 0.00160 14 3PY 0.00065 0.00134 -0.00337 -0.00536 0.00350 15 3PZ 0.00138 -0.00118 -0.00163 0.01233 -0.00424 16 4 H 1S -0.00096 0.17022 -0.04464 0.07076 0.01039 17 2S -0.00734 1.30408 -0.40066 0.05270 0.00758 18 3PX -0.00004 0.00738 -0.00117 0.02367 0.00348 19 3PY 0.00929 -0.00056 0.00014 0.00024 -0.00168 20 3PZ -0.00065 -0.00814 0.00183 -0.00013 0.00011 21 5 H 1S -0.14697 -0.08593 -0.04457 -0.02638 -0.06649 22 2S -1.12524 -0.65794 -0.40046 -0.02026 -0.05031 23 3PX -0.00637 -0.00372 -0.00114 -0.00883 -0.02225 24 3PY -0.00431 -0.00720 -0.00166 0.00065 -0.00037 25 3PZ -0.00729 0.00546 -0.00079 -0.00145 0.00052 26 6 H 1S 0.14793 -0.08428 -0.04460 -0.04438 0.05607 27 2S 1.13260 -0.64522 -0.40049 -0.03378 0.04219 28 3PX 0.00641 -0.00365 -0.00115 -0.01485 0.01877 29 3PY -0.00326 0.00790 0.00152 -0.00070 -0.00067 30 3PZ 0.00781 0.00441 -0.00103 -0.00114 -0.00082 31 7 B 1S 0.00000 -0.00002 -0.02073 -0.00003 -0.00001 32 2S 0.00000 0.00003 -0.03917 -0.00004 -0.00002 33 2PX 0.00000 0.00009 0.22916 0.00024 0.00010 34 2PY 0.02427 0.00197 -0.00009 -0.01702 0.24048 35 2PZ -0.00197 0.02428 -0.00024 0.24044 0.01702 36 3S 0.00001 0.00009 -0.05743 0.00030 -0.00005 37 3PX 0.00000 0.00009 1.88381 0.00217 0.00095 38 3PY -0.07995 -0.00644 -0.00075 -0.15347 2.16764 39 3PZ 0.00644 -0.08000 -0.00195 2.16747 0.15351 40 4XX 0.00000 0.00000 -0.01053 0.00000 0.00000 41 4YY -0.00054 -0.00366 0.01232 0.01851 0.00565 42 4ZZ 0.00053 0.00366 0.01236 -0.01848 -0.00564 43 4XY 0.01042 0.00084 -0.00001 -0.00130 0.01839 44 4XZ -0.00084 0.01042 -0.00001 0.01838 0.00130 45 4YZ -0.00424 0.00062 0.00000 -0.00651 0.02136 46 8 N 1S 0.00000 0.00005 0.03512 0.00004 0.00002 47 2S 0.00000 -0.00007 -0.03772 -0.00002 -0.00001 48 2PX 0.00000 -0.00015 0.30904 0.00024 0.00011 49 2PY 0.44213 0.03581 0.00002 0.00183 -0.02556 50 2PZ -0.03581 0.44212 0.00007 -0.02556 -0.00183 51 3S -0.00001 -0.00076 -0.74000 -0.00092 -0.00039 52 3PX -0.00001 -0.00031 0.80915 0.00085 0.00036 53 3PY 0.87458 0.07084 0.00013 0.02473 -0.34920 54 3PZ -0.07083 0.87468 0.00032 -0.34922 -0.02476 55 4XX 0.00000 0.00002 0.02216 0.00003 0.00001 56 4YY -0.00219 -0.01498 0.00681 -0.00103 -0.00032 57 4ZZ 0.00219 0.01500 0.00682 0.00105 0.00033 58 4XY -0.00809 -0.00066 0.00001 0.00298 -0.04209 59 4XZ 0.00066 -0.00809 0.00004 -0.04209 -0.00298 60 4YZ -0.01732 0.00252 0.00000 0.00037 -0.00121 16 17 18 19 20 V V V V V Eigenvalues -- 0.29801 0.45128 0.45130 0.49986 0.67091 1 1 H 1S 0.05710 -0.26573 0.01011 -0.04899 -0.20089 2 2S -1.73536 0.11184 -0.00428 -0.00387 -1.18073 3 3PX -0.00126 -0.01427 0.00054 0.00886 0.01440 4 3PY 0.00012 0.00170 -0.00470 0.00141 -0.00030 5 3PZ 0.00164 0.02498 -0.00060 0.01867 -0.00404 6 2 H 1S 0.05708 0.12411 -0.23518 -0.04909 -0.20109 7 2S -1.73525 -0.05213 0.09873 -0.00403 -1.17912 8 3PX -0.00126 0.00667 -0.01264 0.00884 0.01448 9 3PY 0.00136 -0.01197 0.01708 0.01548 -0.00334 10 3PZ -0.00093 0.00319 -0.01427 -0.01056 0.00231 11 3 H 1S 0.05708 0.14161 0.22508 -0.04909 -0.20113 12 2S -1.73514 -0.05948 -0.09445 -0.00402 -1.17882 13 3PX -0.00126 0.00761 0.01209 0.00884 0.01449 14 3PY -0.00149 0.01372 0.01803 -0.01688 0.00366 15 3PZ -0.00072 0.00224 0.01142 -0.00812 0.00178 16 4 H 1S 0.00578 0.12039 -0.00457 -0.21843 0.13663 17 2S -0.11879 0.10363 -0.00394 0.16159 -0.00585 18 3PX 0.00599 0.02472 -0.00094 0.04242 -0.02892 19 3PY -0.00049 0.00012 0.01855 0.00104 0.00010 20 3PZ -0.00654 -0.00782 -0.00110 0.01377 0.00149 21 5 H 1S 0.00584 -0.06416 -0.10197 -0.21872 0.13821 22 2S -0.11866 -0.05529 -0.08789 0.16238 -0.00718 23 3PX 0.00599 -0.01317 -0.02093 0.04240 -0.02896 24 3PY 0.00591 -0.01057 -0.00166 -0.01242 -0.00136 25 3PZ 0.00284 0.01238 -0.01179 -0.00597 -0.00075 26 6 H 1S 0.00583 -0.05624 0.10655 -0.21870 0.13802 27 2S -0.11866 -0.04846 0.09180 0.16235 -0.00702 28 3PX 0.00599 -0.01154 0.02187 0.04240 -0.02896 29 3PY -0.00542 0.01228 -0.00081 0.01139 0.00122 30 3PZ 0.00369 0.01153 0.01106 -0.00776 -0.00095 31 7 B 1S -0.17483 0.00000 0.00000 -0.00953 -0.14287 32 2S 0.31889 0.00015 0.00000 0.50925 -1.12960 33 2PX -0.09207 0.00010 -0.00004 1.04508 0.35636 34 2PY 0.00001 -0.10893 -0.95878 -0.00003 -0.00006 35 2PZ -0.00001 -0.95878 0.10893 0.00009 -0.00027 36 3S 4.21969 -0.00018 0.00000 -0.14650 3.87387 37 3PX -0.01878 0.00014 0.00005 -0.82073 -1.11176 38 3PY 0.00012 0.13716 1.20743 0.00001 0.00042 39 3PZ 0.00024 1.20717 -0.13714 -0.00037 0.00186 40 4XX 0.04274 0.00002 0.00000 0.03768 -0.19632 41 4YY 0.04599 0.02132 0.00240 0.03493 -0.00259 42 4ZZ 0.04599 -0.02130 -0.00240 0.03495 -0.00270 43 4XY 0.00000 0.00120 0.01053 0.00000 -0.00003 44 4XZ 0.00000 0.01052 -0.00119 -0.00001 -0.00013 45 4YZ 0.00000 -0.00277 0.02460 0.00000 0.00000 46 8 N 1S 0.04690 0.00001 0.00000 0.02039 0.03029 47 2S -0.06007 0.00002 0.00000 -0.10090 -0.23434 48 2PX 0.07581 -0.00004 0.00000 -0.02217 0.63261 49 2PY 0.00000 0.00915 0.08046 0.00000 0.00010 50 2PZ -0.00002 0.08047 -0.00914 -0.00009 0.00060 51 3S -0.83078 -0.00013 -0.00001 0.06639 -0.03480 52 3PX 0.68216 0.00014 0.00000 0.69256 -0.70595 53 3PY -0.00001 -0.01415 -0.12453 0.00000 -0.00025 54 3PZ -0.00003 -0.12451 0.01414 0.00004 -0.00136 55 4XX 0.02597 0.00003 0.00000 0.14158 -0.00763 56 4YY 0.01058 -0.02810 -0.00317 -0.07877 -0.00847 57 4ZZ 0.01057 0.02809 0.00318 -0.07872 -0.00889 58 4XY 0.00000 -0.00021 -0.00184 0.00000 0.00002 59 4XZ 0.00001 -0.00185 0.00021 0.00001 0.00008 60 4YZ 0.00000 0.00366 -0.03245 0.00000 -0.00001 21 22 23 24 25 V V V V V Eigenvalues -- 0.69324 0.69327 0.73652 0.75662 0.75667 1 1 H 1S 0.09966 0.01950 0.10934 0.00060 -0.09277 2 2S -0.74848 -0.14601 0.38496 -0.00050 0.06671 3 3PX -0.03487 -0.00681 0.00691 -0.00023 0.03445 4 3PY -0.00305 0.01934 0.00119 -0.00564 0.00084 5 3PZ 0.00959 0.00038 0.01590 0.00035 0.01168 6 2 H 1S -0.06632 0.07644 0.10944 -0.08044 0.04553 7 2S 0.50291 -0.57563 0.38506 0.05864 -0.03423 8 3PX 0.02328 -0.02677 0.00684 0.02993 -0.01702 9 3PY 0.00320 0.01318 0.01312 0.00687 -0.00759 10 3PZ 0.01575 0.00662 -0.00897 -0.00807 -0.00077 11 3 H 1S -0.03269 -0.09571 0.10943 0.07984 0.04658 12 2S 0.24939 0.72295 0.38501 -0.05818 -0.03514 13 3PX 0.01150 0.03355 0.00683 -0.02969 -0.01742 14 3PY -0.00528 0.01085 -0.01431 0.00790 0.00750 15 3PZ 0.01807 -0.00186 -0.00691 0.00698 -0.00180 16 4 H 1S -0.82085 -0.16037 0.56772 0.00193 -0.29909 17 2S 0.75911 0.14834 -0.64185 -0.00912 1.39564 18 3PX 0.00530 0.00104 0.02093 0.00034 -0.05127 19 3PY 0.01573 -0.08355 -0.00516 0.01593 0.00870 20 3PZ -0.00867 0.00484 -0.06852 -0.00195 0.11394 21 5 H 1S 0.27100 0.79061 0.56901 0.25714 0.14952 22 2S -0.25112 -0.73173 -0.64631 -1.20270 -0.70350 23 3PX -0.00167 -0.00508 0.02104 0.04412 0.02582 24 3PY 0.03269 -0.01855 0.06222 0.09224 0.04587 25 3PZ -0.07375 0.02180 0.02993 0.03537 0.03745 26 6 H 1S 0.54861 -0.63051 0.56903 -0.25908 0.14623 27 2S -0.50807 0.58331 -0.64629 1.21188 -0.68771 28 3PX -0.00345 0.00409 0.02104 -0.04447 0.02523 29 3PY -0.03205 -0.03635 -0.05703 0.08642 -0.03860 30 3PZ -0.05596 -0.04299 0.03891 -0.04937 0.04325 31 7 B 1S 0.00017 0.00006 0.01954 0.00000 -0.00008 32 2S 0.00115 0.00039 0.46161 0.00000 -0.00106 33 2PX -0.00026 -0.00008 0.29380 0.00001 -0.00048 34 2PY 0.01994 -0.16852 -0.00003 -0.09618 -0.00788 35 2PZ -0.16854 -0.01995 -0.00031 0.00788 -0.09615 36 3S -0.00350 -0.00125 -1.57753 -0.00001 0.00310 37 3PX 0.00166 0.00053 -0.12973 -0.00005 -0.00021 38 3PY -0.13282 1.12328 -0.00006 -0.10736 -0.00893 39 3PZ 1.12325 0.13288 -0.00002 0.00887 -0.10762 40 4XX 0.00029 0.00009 -0.07313 -0.00001 0.00002 41 4YY 0.03594 0.01285 0.05094 -0.00172 -0.01196 42 4ZZ -0.03595 -0.01285 0.05103 0.00172 0.01180 43 4XY 0.01451 -0.12270 0.00000 -0.02282 -0.00186 44 4XZ -0.12280 -0.01454 -0.00008 0.00187 -0.02278 45 4YZ -0.01483 0.04156 0.00000 -0.01376 0.00197 46 8 N 1S -0.00005 -0.00001 0.04097 0.00000 -0.00009 47 2S 0.00040 0.00011 -0.74802 -0.00001 0.00150 48 2PX -0.00080 -0.00026 -0.20003 0.00004 0.00086 49 2PY -0.02252 0.19057 -0.00016 -0.94324 -0.07731 50 2PZ 0.19048 0.02246 -0.00186 0.07730 -0.94325 51 3S -0.00033 -0.00008 1.72931 0.00002 -0.00350 52 3PX 0.00157 0.00046 0.14854 -0.00008 -0.00135 53 3PY 0.08163 -0.69072 0.00030 1.74405 0.14299 54 3PZ -0.69066 -0.08158 0.00333 -0.14295 1.74421 55 4XX 0.00003 0.00001 -0.11086 0.00000 0.00021 56 4YY 0.17084 0.06108 -0.03096 0.00783 0.05407 57 4ZZ -0.17085 -0.06107 -0.03129 -0.00783 -0.05396 58 4XY -0.01159 0.09806 0.00000 0.08122 0.00666 59 4XZ 0.09821 0.01163 0.00011 -0.00666 0.08129 60 4YZ -0.07052 0.19734 -0.00003 0.06240 -0.00905 26 27 28 29 30 V V V V V Eigenvalues -- 0.86744 0.97677 0.97679 1.13700 1.20112 1 1 H 1S -0.22332 0.03390 -0.72914 0.63021 -0.00460 2 2S -1.09421 -0.08912 1.91765 -1.79960 0.00942 3 3PX -0.01086 -0.00219 0.04713 -0.00429 -0.00237 4 3PY -0.00109 0.04215 -0.00569 0.00718 -0.12886 5 3PZ -0.01447 0.00157 -0.10161 0.09540 0.00810 6 2 H 1S -0.22314 -0.64843 0.33532 0.63016 0.14572 7 2S -1.09422 1.70540 -0.88161 -1.79938 -0.29848 8 3PX -0.01086 0.04195 -0.02167 -0.00430 0.07509 9 3PY -0.01196 -0.06389 0.05968 0.07902 0.00718 10 3PZ 0.00818 0.06690 0.00445 -0.05391 -0.07930 11 3 H 1S -0.22313 0.61452 0.39402 0.63014 -0.14117 12 2S -1.09413 -1.61635 -1.03598 -1.79935 0.28905 13 3PX -0.01086 -0.03977 -0.02547 -0.00431 -0.07271 14 3PY 0.01305 -0.06745 -0.06488 -0.08620 0.01485 15 3PZ 0.00630 -0.05758 0.00802 -0.04148 0.08223 16 4 H 1S -0.04236 0.00583 -0.12546 -0.04687 0.00317 17 2S -0.88561 0.00949 -0.20386 0.02444 0.00020 18 3PX 0.00448 -0.00025 0.00535 -0.02171 -0.00366 19 3PY -0.00226 -0.06742 -0.00327 0.00034 -0.17194 20 3PZ -0.03009 0.00517 -0.00158 0.00447 0.01154 21 5 H 1S -0.04241 0.10569 0.06782 -0.04696 0.09720 22 2S -0.88588 0.17184 0.11018 0.02455 0.00646 23 3PX 0.00444 -0.00457 -0.00290 -0.02167 -0.11273 24 3PY 0.02720 -0.01721 0.02381 -0.00407 -0.00015 25 3PZ 0.01312 0.03224 -0.05176 -0.00194 0.10009 26 6 H 1S -0.04242 -0.11151 0.05774 -0.04695 -0.10038 27 2S -0.88582 -0.18135 0.09373 0.02453 -0.00669 28 3PX 0.00444 0.00482 -0.00247 -0.02167 0.11640 29 3PY -0.02492 -0.01885 -0.03318 0.00373 -0.00931 30 3PZ 0.01705 -0.02477 -0.05012 -0.00253 -0.09290 31 7 B 1S -0.07646 0.00000 0.00002 0.05320 0.00000 32 2S -1.46702 -0.00002 0.00017 -1.55862 -0.00001 33 2PX -0.08260 0.00002 0.00021 0.37796 -0.00001 34 2PY 0.00000 0.56590 0.06914 -0.00002 -0.17060 35 2PZ 0.00003 -0.06914 0.56593 -0.00008 0.01760 36 3S 5.86381 0.00008 -0.00041 4.87965 0.00005 37 3PX 0.79644 -0.00004 -0.00041 -0.67961 0.00002 38 3PY 0.00011 -1.46063 -0.17840 0.00008 0.34608 39 3PZ 0.00022 0.17837 -1.46030 0.00028 -0.03575 40 4XX 0.18410 0.00000 0.00002 -0.16797 0.00000 41 4YY -0.09798 0.03384 0.32526 0.16045 -0.04153 42 4ZZ -0.09807 -0.03385 -0.32527 0.16051 0.04153 43 4XY -0.00001 0.29935 0.03656 0.00002 0.50111 44 4XZ -0.00003 -0.03653 0.29910 0.00007 -0.05174 45 4YZ 0.00000 0.37541 -0.03913 0.00001 -0.38948 46 8 N 1S 0.00291 0.00000 0.00001 -0.00235 0.00000 47 2S -0.39692 -0.00001 -0.00006 0.29655 -0.00001 48 2PX -0.66615 0.00001 0.00005 -0.19266 0.00000 49 2PY -0.00005 0.03896 0.00478 0.00000 0.00999 50 2PZ -0.00034 -0.00479 0.03904 0.00000 -0.00104 51 3S 0.11029 0.00000 0.00020 -0.89679 0.00001 52 3PX 2.16413 0.00001 0.00004 0.41265 0.00002 53 3PY 0.00009 -0.21473 -0.02630 0.00000 -0.23994 54 3PZ 0.00062 0.02631 -0.21496 0.00001 0.02480 55 4XX -0.10564 0.00000 0.00002 -0.00613 0.00000 56 4YY -0.03681 0.00969 0.09286 0.05860 0.02435 57 4ZZ -0.03673 -0.00969 -0.09288 0.05867 -0.02436 58 4XY 0.00000 -0.11901 -0.01453 0.00000 -0.34198 59 4XZ 0.00001 0.01452 -0.11887 0.00002 0.03530 60 4YZ 0.00001 0.10723 -0.01119 0.00000 0.22818 31 32 33 34 35 V V V V V Eigenvalues -- 1.20118 1.43831 1.58541 1.58546 1.78205 1 1 H 1S 0.16541 0.13212 0.28382 -0.04262 0.33901 2 2S -0.33912 0.72477 0.25972 -0.03893 -0.26830 3 3PX 0.08537 0.00374 -0.21789 0.03275 -0.14547 4 3PY 0.00074 0.00049 0.00423 0.04595 0.00204 5 3PZ 0.05761 0.00651 -0.03542 0.00182 0.02714 6 2 H 1S -0.07883 0.13239 -0.10471 0.26711 0.33932 7 2S 0.16093 0.72523 -0.09488 0.24348 -0.26838 8 3PX -0.04064 0.00336 0.08058 -0.20510 -0.14557 9 3PY -0.08661 0.00528 0.03497 -0.01771 0.02247 10 3PZ -0.07838 -0.00368 0.02821 0.03257 -0.01533 11 3 H 1S -0.08680 0.13241 -0.17860 -0.22456 0.33931 12 2S 0.17734 0.72521 -0.16224 -0.20469 -0.26840 13 3PX -0.04474 0.00332 0.13730 0.17236 -0.14558 14 3PY 0.07485 -0.00577 -0.03560 -0.01248 -0.02450 15 3PZ -0.08603 -0.00284 0.02298 -0.03799 -0.01179 16 4 H 1S -0.11419 -0.54176 0.23153 -0.03483 0.05946 17 2S -0.00765 -0.07519 0.07763 -0.01165 -0.10506 18 3PX 0.13223 -0.03516 0.32423 -0.04871 0.01232 19 3PY -0.00094 0.00046 -0.00055 -0.07135 -0.00301 20 3PZ 0.05106 0.00614 0.13269 -0.01454 -0.04004 21 5 H 1S 0.05985 -0.54159 -0.14689 -0.18345 0.05965 22 2S 0.00390 -0.07472 -0.04870 -0.06117 -0.10518 23 3PX -0.06931 -0.03467 -0.20444 -0.25653 0.01197 24 3PY 0.08767 -0.00578 0.09902 0.07506 0.03641 25 3PZ -0.12086 -0.00274 -0.01387 0.08500 0.01761 26 6 H 1S 0.05437 -0.54162 -0.08651 0.21843 0.05967 27 2S 0.00352 -0.07476 -0.02857 0.07281 -0.10518 28 3PX -0.06297 -0.03471 -0.12007 0.30527 0.01203 29 3PY -0.10547 0.00529 -0.07751 0.08814 -0.03335 30 3PZ -0.11168 -0.00356 -0.02692 -0.09142 0.02285 31 7 B 1S -0.00002 0.06247 0.00009 -0.00001 0.00112 32 2S -0.00026 0.40771 0.00043 0.00001 -0.51388 33 2PX 0.00002 -0.42521 -0.00062 0.00005 0.01655 34 2PY -0.01760 0.00001 -0.03416 -0.14980 0.00000 35 2PZ -0.17050 0.00006 -0.14969 0.03414 0.00008 36 3S 0.00162 -4.27003 -0.00534 0.00033 0.78163 37 3PX 0.00036 -0.93249 -0.00131 0.00007 0.39404 38 3PY 0.03577 0.00004 -0.14916 -0.65387 -0.00003 39 3PZ 0.34588 0.00064 -0.65390 0.14913 0.00005 40 4XX 0.00013 -0.23270 -0.00038 0.00000 0.86488 41 4YY -0.33708 0.10386 0.36016 0.00043 -0.40832 42 4ZZ 0.33698 0.10458 -0.35975 -0.00042 -0.40803 43 4XY 0.05173 0.00006 -0.07628 -0.33435 -0.00006 44 4XZ 0.50125 0.00048 -0.33467 0.07636 -0.00026 45 4YZ 0.04785 0.00004 -0.00042 0.41578 0.00003 46 8 N 1S 0.00002 -0.13649 -0.00016 0.00001 0.02491 47 2S 0.00029 -1.70904 -0.00178 0.00016 -0.40308 48 2PX -0.00009 0.14269 0.00012 -0.00003 0.44232 49 2PY 0.00104 0.00003 -0.03371 -0.14776 0.00001 50 2PZ 0.00998 0.00014 -0.14779 0.03371 0.00010 51 3S -0.00098 5.11003 0.00558 -0.00042 0.03057 52 3PX 0.00057 -1.15820 -0.00174 0.00014 -0.17466 53 3PY -0.02481 -0.00013 0.16303 0.71455 0.00003 54 3PZ -0.24006 -0.00075 0.71481 -0.16304 -0.00012 55 4XX 0.00011 -0.39839 -0.00036 0.00002 0.27524 56 4YY 0.19789 -0.21629 0.24637 0.00029 -0.15401 57 4ZZ -0.19787 -0.21591 -0.24686 -0.00024 -0.15378 58 4XY -0.03530 0.00006 -0.09699 -0.42531 -0.00001 59 4XZ -0.34194 0.00036 -0.42503 0.09695 0.00000 60 4YZ -0.02820 0.00002 -0.00041 0.28447 0.00003 36 37 38 39 40 V V V V V Eigenvalues -- 1.94185 1.94188 1.95620 2.01270 2.01280 1 1 H 1S -0.01977 0.76478 0.00022 -0.00590 -0.27806 2 2S 0.00767 -0.29500 -0.00008 0.00664 0.31680 3 3PX -0.00243 0.09405 0.00002 0.00132 0.06406 4 3PY -0.13032 0.01439 0.00081 -0.12546 -0.00610 5 3PZ 0.00368 0.23586 0.00001 0.00697 -0.11623 6 2 H 1S -0.65205 -0.39937 -0.00091 -0.23854 0.14426 7 2S 0.25124 0.15373 0.00043 0.27137 -0.16449 8 3PX -0.08036 -0.04912 -0.00012 0.05457 -0.03324 9 3PY -0.20479 -0.03929 -0.00082 -0.11918 -0.01064 10 3PZ 0.05733 0.16139 -0.00069 0.00242 -0.12268 11 3 H 1S 0.67182 -0.36514 0.00069 0.24445 0.13399 12 2S -0.25887 0.14049 -0.00027 -0.27809 -0.15295 13 3PX 0.08276 -0.04495 0.00010 -0.05590 -0.03093 14 3PY -0.21404 0.05200 -0.00068 -0.11843 -0.00280 15 3PZ -0.03396 0.15218 0.00090 0.01023 -0.12345 16 4 H 1S -0.00635 0.24876 0.00000 0.01222 0.58396 17 2S 0.00152 -0.05971 0.00000 -0.00395 -0.18970 18 3PX 0.00502 -0.19345 -0.00006 0.00195 0.09221 19 3PY 0.04150 -0.01290 0.57920 -0.17991 -0.02236 20 3PZ 0.00160 -0.18347 -0.04364 0.00625 -0.34771 21 5 H 1S 0.21898 -0.11869 0.00030 -0.51149 -0.28127 22 2S -0.05269 0.02852 -0.00009 0.16635 0.09153 23 3PX -0.17004 0.09246 -0.00033 -0.08096 -0.04430 24 3PY 0.15492 -0.06314 -0.25161 -0.31268 -0.08300 25 3PZ 0.05143 -0.07135 0.52350 -0.05419 -0.21491 26 6 H 1S -0.21266 -0.12973 -0.00030 0.49929 -0.30238 27 2S 0.05116 0.03118 0.00010 -0.16238 0.09841 28 3PX 0.16500 0.10113 0.00038 0.07901 -0.04770 29 3PY 0.14263 0.05929 -0.32717 -0.29868 0.06232 30 3PZ -0.06986 -0.08345 -0.47990 0.09094 -0.22902 31 7 B 1S 0.00000 -0.00002 0.00000 0.00000 -0.00001 32 2S 0.00001 -0.00029 0.00003 -0.00002 -0.00031 33 2PX 0.00002 0.00005 0.00000 0.00001 0.00005 34 2PY 0.25395 -0.01253 0.00030 0.07231 0.00388 35 2PZ -0.01251 -0.25402 -0.00009 -0.00390 0.07213 36 3S -0.00004 0.00104 -0.00009 0.00008 0.00067 37 3PX 0.00001 0.00019 0.00000 0.00000 0.00005 38 3PY 0.21710 -0.01074 0.00023 -0.25917 -0.01414 39 3PZ -0.01076 -0.21704 -0.00004 0.01409 -0.25945 40 4XX -0.00004 0.00050 0.00000 0.00001 0.00023 41 4YY -0.09523 0.53566 0.00005 -0.02474 -0.14238 42 4ZZ 0.09528 -0.53613 -0.00005 0.02474 0.14231 43 4XY -0.47455 0.02341 -0.00055 -0.24560 -0.01324 44 4XZ 0.02337 0.47458 0.00019 0.01329 -0.24506 45 4YZ -0.61834 -0.11009 -0.00076 -0.16497 0.02851 46 8 N 1S 0.00000 0.00003 0.00000 0.00000 0.00005 47 2S 0.00000 0.00006 -0.00001 0.00002 0.00005 48 2PX -0.00001 0.00020 0.00000 0.00000 0.00018 49 2PY 0.12928 -0.00639 0.00013 -0.25982 -0.01413 50 2PZ -0.00642 -0.12898 -0.00002 0.01411 -0.25991 51 3S 0.00002 -0.00073 0.00002 -0.00006 -0.00071 52 3PX 0.00002 -0.00001 -0.00001 0.00000 -0.00025 53 3PY -0.30898 0.01529 -0.00037 0.59773 0.03255 54 3PZ 0.01535 0.30858 0.00004 -0.03246 0.59807 55 4XX -0.00001 0.00007 0.00000 -0.00001 -0.00002 56 4YY -0.03297 0.18509 -0.00004 0.07957 0.46009 57 4ZZ 0.03298 -0.18510 0.00004 -0.07955 -0.45988 58 4XY -0.15851 0.00785 -0.00023 0.33259 0.01809 59 4XZ 0.00790 0.15820 0.00002 -0.01806 0.33314 60 4YZ -0.21438 -0.03801 -0.00029 0.53110 -0.09186 41 42 43 44 45 V V V V V Eigenvalues -- 2.12761 2.25398 2.25402 2.34314 2.45718 1 1 H 1S -0.00003 0.00056 -0.04270 -0.03124 -0.14527 2 2S 0.00002 -0.00417 0.32572 0.21536 0.32740 3 3PX 0.00002 -0.00566 0.44778 0.14941 0.35305 4 3PY 0.57921 -0.10827 0.01310 0.00317 -0.24475 5 3PZ -0.04361 0.00572 0.19225 0.04228 0.15635 6 2 H 1S 0.00005 0.03659 0.02169 -0.03135 0.15544 7 2S -0.00004 -0.27968 -0.16564 0.21593 -0.35041 8 3PX -0.00009 -0.38456 -0.22847 0.15025 -0.37766 9 3PY -0.32732 -0.16798 -0.02867 0.03527 -0.00381 10 3PZ -0.47982 0.04764 0.13273 -0.02426 0.25555 11 3 H 1S -0.00002 -0.03713 0.02073 -0.03134 -0.01011 12 2S 0.00002 0.28376 -0.15851 0.21590 0.02289 13 3PX 0.00007 0.39016 -0.21868 0.15026 0.02477 14 3PY -0.25183 -0.17441 0.04386 -0.03853 -0.21018 15 3PZ 0.52338 -0.02512 0.12633 -0.01871 0.41454 16 4 H 1S 0.00000 -0.00021 0.01631 -0.00511 0.11608 17 2S 0.00000 0.00347 -0.27326 0.06712 0.16067 18 3PX 0.00001 -0.00699 0.54864 0.36880 -0.12488 19 3PY -0.00097 -0.32349 0.01109 -0.00665 0.27723 20 3PZ 0.00007 0.02179 0.20214 -0.08811 0.00705 21 5 H 1S 0.00002 0.01417 -0.00790 -0.00534 0.00810 22 2S -0.00001 -0.23860 0.13389 0.06634 0.01113 23 3PX 0.00000 0.47843 -0.26772 0.36980 -0.00835 24 3PY 0.00045 -0.22770 -0.03334 0.07974 0.21551 25 3PZ -0.00090 0.06647 0.29757 0.03792 -0.45266 26 6 H 1S -0.00003 -0.01397 -0.00823 -0.00533 -0.12423 27 2S 0.00002 0.23511 0.13989 0.06635 -0.17156 28 3PX -0.00001 -0.47148 -0.27980 0.36979 0.13374 29 3PY 0.00057 -0.23702 0.07152 -0.07316 -0.15158 30 3PZ 0.00082 -0.03897 0.28832 0.04942 -0.16946 31 7 B 1S 0.00000 0.00000 0.00006 0.03901 0.00001 32 2S 0.00000 -0.00001 -0.00038 -0.68988 -0.00025 33 2PX 0.00000 0.00003 -0.00116 -0.98884 -0.00003 34 2PY -0.00001 -0.13770 0.00860 -0.00001 0.06226 35 2PZ 0.00001 0.00861 0.13763 -0.00016 -0.11227 36 3S -0.00001 0.00014 -0.00332 -1.85559 -0.00006 37 3PX 0.00000 0.00006 -0.00117 -0.75573 -0.00013 38 3PY 0.00001 0.36919 -0.02311 0.00002 0.27197 39 3PZ 0.00000 -0.02308 -0.36911 0.00042 -0.48974 40 4XX 0.00000 0.00005 -0.00108 -0.56231 0.00015 41 4YY -0.00002 -0.00775 0.04739 0.32882 -0.14229 42 4ZZ 0.00002 0.00770 -0.04637 0.32884 0.14245 43 4XY 0.00003 0.02387 -0.00151 0.00000 0.25785 44 4XZ -0.00002 -0.00150 -0.02408 0.00010 -0.46447 45 4YZ 0.00002 -0.05428 -0.00889 0.00000 0.14761 46 8 N 1S 0.00000 0.00001 -0.00014 -0.10772 0.00000 47 2S 0.00000 -0.00001 -0.00022 -0.31999 -0.00004 48 2PX 0.00000 0.00002 -0.00014 0.03694 0.00003 49 2PY 0.00001 -0.09170 0.00574 -0.00001 0.00640 50 2PZ 0.00000 0.00574 0.09181 -0.00009 -0.01157 51 3S 0.00000 -0.00008 0.00292 2.36349 0.00002 52 3PX 0.00000 0.00006 -0.00215 -1.73842 -0.00034 53 3PY -0.00002 0.41597 -0.02599 0.00006 -0.37092 54 3PZ 0.00000 -0.02602 -0.41590 0.00076 0.66855 55 4XX 0.00000 0.00000 0.00078 0.71890 -0.00023 56 4YY 0.00000 -0.01059 0.06358 -0.46837 -0.08635 57 4ZZ 0.00000 0.01060 -0.06461 -0.46837 0.08650 58 4XY -0.00001 -0.33938 0.02122 -0.00001 0.11631 59 4XZ 0.00001 0.02122 0.33930 -0.00022 -0.20969 60 4YZ -0.00002 -0.07431 -0.01217 0.00000 0.08966 46 47 48 49 50 V V V V V Eigenvalues -- 2.45721 2.57989 2.68577 2.73388 2.73400 1 1 H 1S -0.09554 -0.02185 0.09319 0.08588 -0.00566 2 2S 0.21534 0.09615 -0.16793 -0.14008 0.00927 3 3PX 0.23219 0.05502 0.59291 -0.10321 0.00699 4 3PY 0.39456 -0.00352 0.01476 0.02898 0.32892 5 3PZ 0.06102 -0.04738 0.19735 0.09390 -0.03110 6 2 H 1S -0.07808 -0.02188 0.09315 -0.04788 -0.07155 7 2S 0.17618 0.09585 -0.16795 0.07807 0.11669 8 3PX 0.18995 0.05492 0.59281 0.05730 0.08586 9 3PY 0.29553 -0.03930 0.16342 -0.19910 0.03779 10 3PZ 0.30188 0.02688 -0.11181 -0.19704 0.19703 11 3 H 1S 0.17368 -0.02186 0.09312 -0.03803 0.07725 12 2S -0.39161 0.09578 -0.16791 0.06200 -0.12599 13 3PX -0.42202 0.05488 0.59280 0.04545 -0.09254 14 3PY 0.13642 0.04292 -0.17837 0.16693 -0.01431 15 3PZ 0.09576 0.02066 -0.08602 -0.24909 -0.16920 16 4 H 1S 0.07636 -0.02484 -0.01528 0.01291 -0.00084 17 2S 0.10573 -0.16766 0.03245 0.13589 -0.00894 18 3PX -0.08212 -0.50116 -0.05980 0.32274 -0.02146 19 3PY -0.41692 -0.02205 0.00208 0.05224 0.62804 20 3PZ 0.04981 -0.29207 0.02893 0.13705 -0.05661 21 5 H 1S -0.13879 -0.02503 -0.01526 -0.00566 0.01160 22 2S -0.19160 -0.16792 0.03245 -0.05997 0.12215 23 3PX 0.14923 -0.50134 -0.05994 -0.14238 0.28989 24 3PY 0.04263 0.26416 -0.02596 0.30154 0.00726 25 3PZ -0.01197 0.12643 -0.01246 -0.48397 -0.30604 26 6 H 1S 0.06241 -0.02502 -0.01525 -0.00713 -0.01078 27 2S 0.08607 -0.16790 0.03251 -0.07554 -0.11318 28 3PX -0.06665 -0.50133 -0.05988 -0.17943 -0.26855 29 3PY -0.24050 -0.24227 0.02381 -0.36038 0.10144 30 3PZ -0.37920 0.16454 -0.01633 -0.38977 0.35605 31 7 B 1S 0.00001 -0.02234 -0.01756 0.00002 0.00000 32 2S -0.00019 0.37194 0.17061 -0.00017 0.00004 33 2PX 0.00000 -0.16865 0.02221 0.00027 -0.00005 34 2PY -0.11218 0.00000 0.00003 0.00170 -0.19117 35 2PZ -0.06232 0.00004 0.00007 0.19110 0.00168 36 3S -0.00005 -0.18668 0.31974 0.00008 -0.00006 37 3PX -0.00010 -0.04253 -0.33114 0.00015 -0.00009 38 3PY -0.49012 -0.00009 0.00002 0.00031 -0.03381 39 3PZ -0.27177 -0.00041 0.00004 0.03382 0.00031 40 4XX 0.00013 -0.50482 0.67718 0.00030 0.00007 41 4YY -0.12782 -0.07932 -0.41579 0.23599 -0.05189 42 4ZZ 0.12796 -0.07944 -0.41604 -0.23580 0.05178 43 4XY -0.46462 -0.00003 -0.00005 0.00086 -0.09692 44 4XZ -0.25776 -0.00008 -0.00019 0.09696 0.00081 45 4YZ -0.16421 -0.00003 0.00004 -0.05986 -0.27255 46 8 N 1S 0.00000 -0.05321 0.00117 0.00006 -0.00001 47 2S 0.00000 0.05624 -0.08355 -0.00003 -0.00003 48 2PX 0.00002 -0.14974 0.13114 0.00008 0.00001 49 2PY -0.01154 0.00000 0.00002 -0.00030 0.03402 50 2PZ -0.00643 0.00000 0.00010 -0.03412 -0.00027 51 3S -0.00004 0.71599 0.03931 -0.00084 0.00013 52 3PX -0.00026 0.43104 0.13668 -0.00022 -0.00001 53 3PY 0.66841 0.00011 0.00004 0.00241 -0.26692 54 3PZ 0.37108 0.00072 -0.00009 0.26674 0.00248 55 4XX -0.00021 0.60865 -0.27983 -0.00054 0.00003 56 4YY -0.07761 -0.39993 0.04942 -0.49141 0.10814 57 4ZZ 0.07776 -0.39950 0.04952 0.49227 -0.10822 58 4XY -0.20954 0.00005 0.00007 0.00481 -0.53683 59 4XZ -0.11640 0.00047 0.00007 0.53655 0.00482 60 4YZ -0.09975 0.00002 -0.00007 0.12494 0.56760 51 52 53 54 55 V V V V V Eigenvalues -- 2.87488 2.87492 2.94161 3.25557 3.25570 1 1 H 1S 0.12728 0.00934 -0.05022 -0.00313 0.30328 2 2S -0.14219 -0.01042 -0.03003 -0.00270 0.25927 3 3PX 0.46754 0.03432 -0.03884 0.00060 -0.05650 4 3PY -0.04772 0.65649 0.00578 0.24088 -0.03340 5 3PZ 0.00973 -0.04893 0.07669 -0.01318 -0.47706 6 2 H 1S -0.05561 -0.11492 -0.05023 0.26408 -0.14915 7 2S 0.06198 0.12836 -0.03004 0.22579 -0.12755 8 3PX -0.20431 -0.42213 -0.03887 -0.04907 0.02752 9 3PY -0.33714 0.15738 0.06355 -0.27730 0.31277 10 3PZ -0.48934 0.24057 -0.04335 0.33254 0.04109 11 3 H 1S -0.07177 0.10560 -0.05023 -0.26088 -0.15451 12 2S 0.08004 -0.11795 -0.03004 -0.22306 -0.13217 13 3PX -0.26368 0.38788 -0.03886 0.04848 0.02858 14 3PY 0.23992 0.15624 -0.06932 -0.31750 -0.30964 15 3PZ -0.49042 -0.33657 -0.03337 -0.28902 0.08152 16 4 H 1S 0.17746 0.01302 -0.27890 -0.00682 0.65611 17 2S 0.33492 0.02459 -0.47568 -0.00505 0.48506 18 3PX -0.35016 -0.02566 0.18812 0.00274 -0.26180 19 3PY 0.02595 -0.03607 -0.04623 -0.10319 0.06615 20 3PZ 0.30839 0.02551 -0.61393 -0.00156 0.89231 21 5 H 1S -0.09992 0.14700 -0.27893 -0.56460 -0.33373 22 2S -0.18881 0.27766 -0.47572 -0.41756 -0.24669 23 3PX 0.19713 -0.29025 0.18781 0.22505 0.13302 24 3PY 0.14360 -0.24035 0.55504 0.67149 0.44862 25 3PZ 0.10376 -0.09208 0.26707 0.38116 0.11773 26 6 H 1S -0.07740 -0.16002 -0.27895 0.57142 -0.32187 27 2S -0.14627 -0.30220 -0.47575 0.42259 -0.23791 28 3PX 0.15275 0.31591 0.18783 -0.22777 0.12830 29 3PY -0.09244 -0.23992 -0.50878 0.61553 -0.41317 30 3PZ 0.10418 0.14372 0.34722 -0.48116 0.17359 31 7 B 1S 0.00000 0.00000 0.03149 0.00000 -0.00002 32 2S -0.00029 0.00000 -0.17357 -0.00003 0.00019 33 2PX -0.00007 -0.00002 0.32544 0.00003 -0.00018 34 2PY -0.02453 0.16435 0.00000 -0.47251 -0.04044 35 2PZ -0.16424 -0.02452 -0.00004 0.04051 -0.47290 36 3S 0.00037 -0.00003 0.45270 0.00001 0.00033 37 3PX 0.00016 -0.00003 0.25301 0.00001 -0.00002 38 3PY 0.03146 -0.21073 0.00001 -0.24153 -0.02072 39 3PZ 0.21053 0.03145 0.00001 0.02072 -0.24172 40 4XX -0.00015 0.00003 0.54713 0.00004 0.00013 41 4YY 0.53784 -0.04153 0.12188 0.01218 0.08739 42 4ZZ -0.53748 0.04151 0.12184 -0.01226 -0.08729 43 4XY -0.07300 0.48863 0.00001 0.48254 0.04135 44 4XZ -0.48881 -0.07304 -0.00004 -0.04137 0.48298 45 4YZ -0.04787 -0.62097 -0.00001 0.10045 -0.01427 46 8 N 1S -0.00002 0.00001 -0.17314 0.00000 0.00009 47 2S 0.00004 -0.00004 0.47350 -0.00001 -0.00030 48 2PX -0.00019 0.00001 0.29648 0.00001 -0.00023 49 2PY 0.03366 -0.22513 -0.00001 0.39601 0.03400 50 2PZ 0.22534 0.03367 0.00001 -0.03398 0.39609 51 3S 0.00000 0.00000 1.21660 0.00000 -0.00091 52 3PX -0.00002 -0.00004 0.93010 0.00000 -0.00036 53 3PY 0.06079 -0.40631 -0.00001 0.86685 0.07440 54 3PZ 0.40664 0.06079 0.00027 -0.07436 0.86658 55 4XX -0.00002 0.00001 -1.04092 -0.00003 -0.00016 56 4YY 0.28818 -0.02231 0.07860 0.08923 0.63302 57 4ZZ -0.28845 0.02234 0.07836 -0.08919 -0.63233 58 4XY -0.02049 0.13778 -0.00003 0.75853 0.06512 59 4XZ -0.13733 -0.02051 -0.00013 -0.06508 0.75902 60 4YZ -0.02581 -0.33299 -0.00001 0.73109 -0.10288 56 57 58 59 60 V V V V V Eigenvalues -- 3.28269 3.48937 3.48940 3.63271 4.07178 1 1 H 1S -0.45536 -0.04782 -0.85987 0.25680 0.02493 2 2S -0.24999 -0.02900 -0.52093 -0.55524 0.36381 3 3PX -0.25938 -0.02412 -0.43404 -0.00047 -0.00896 4 3PY 0.05770 0.00477 0.07691 -0.00331 0.00002 5 3PZ 0.76656 0.05681 1.02206 -0.04401 0.00022 6 2 H 1S -0.45516 -0.72079 0.47128 0.25706 0.02505 7 2S -0.24993 -0.43683 0.28567 -0.55493 0.36383 8 3PX -0.25955 -0.36391 0.23804 -0.00032 -0.00875 9 3PY 0.63474 0.70996 -0.46383 -0.03674 0.00015 10 3PZ -0.43305 -0.48395 0.31703 0.02504 -0.00004 11 3 H 1S -0.45516 0.76867 0.38848 0.25706 0.02506 12 2S -0.24993 0.46583 0.23546 -0.55492 0.36382 13 3PX -0.25958 0.38811 0.19624 -0.00032 -0.00871 14 3PY -0.69237 0.82579 0.41706 0.04006 -0.00014 15 3PZ -0.33318 0.39704 0.20130 0.01925 -0.00002 16 4 H 1S 0.02818 0.01846 0.33314 -0.00746 0.22642 17 2S 0.11409 0.01438 0.25930 -0.11948 -0.15558 18 3PX -0.06908 -0.01169 -0.21067 0.10093 -0.12679 19 3PY 0.00349 0.02620 0.02661 0.00185 0.03168 20 3PZ 0.04652 0.01871 0.37144 0.02459 0.42059 21 5 H 1S 0.02846 -0.29742 -0.15051 -0.00771 0.22601 22 2S 0.11438 -0.23151 -0.11707 -0.11969 -0.15553 23 3PX -0.06921 0.18805 0.09510 0.10107 -0.12655 24 3PY -0.04241 0.30451 0.14214 -0.02206 -0.37986 25 3PZ -0.02036 0.13417 0.09282 -0.01065 -0.18281 26 6 H 1S 0.02853 0.27895 -0.18255 -0.00770 0.22601 27 2S 0.11444 0.21713 -0.14201 -0.11968 -0.15553 28 3PX -0.06923 -0.17636 0.11536 0.10106 -0.12656 29 3PY 0.03896 0.26526 -0.15699 0.02022 0.34819 30 3PZ -0.02655 -0.16467 0.13213 -0.01383 -0.23766 31 7 B 1S 0.04261 0.00000 0.00008 -0.49853 0.06771 32 2S 0.52276 -0.00007 -0.00078 3.87232 -0.60112 33 2PX -0.67490 0.00006 0.00018 -0.07412 -0.00210 34 2PY 0.00006 1.15269 0.02256 0.00000 0.00002 35 2PZ 0.00034 -0.02251 1.15256 0.00019 0.00012 36 3S -0.00773 0.00003 -0.00011 1.64377 -2.00312 37 3PX -0.16064 0.00001 0.00012 -0.22659 -0.38674 38 3PY 0.00000 0.25949 0.00505 0.00004 -0.00002 39 3PZ 0.00002 -0.00506 0.25932 0.00020 -0.00002 40 4XX -0.13636 -0.00003 0.00018 -2.18809 0.55522 41 4YY 0.68935 -0.16139 -0.77307 -2.16201 0.30320 42 4ZZ 0.68945 0.16142 0.77396 -2.16170 0.30345 43 4XY 0.00002 -0.66387 -0.01299 -0.00002 0.00001 44 4XZ -0.00001 0.01295 -0.66319 -0.00020 0.00007 45 4YZ 0.00001 -0.89293 0.18645 0.00002 0.00001 46 8 N 1S 0.02928 0.00001 0.00007 -0.09471 -0.45819 47 2S 0.06224 -0.00003 -0.00026 0.10949 0.89700 48 2PX -0.12277 0.00000 -0.00007 -0.11051 -0.00449 49 2PY 0.00001 0.18762 0.00371 0.00000 0.00001 50 2PZ -0.00012 -0.00370 0.18783 0.00001 0.00012 51 3S -0.24410 -0.00003 -0.00048 0.66568 3.42746 52 3PX -0.09929 -0.00002 -0.00016 -0.18454 -0.64737 53 3PY 0.00003 0.41821 0.00826 0.00003 0.00000 54 3PZ -0.00038 -0.00827 0.41856 0.00028 0.00006 55 4XX 0.21030 0.00001 0.00009 -0.09316 -1.48236 56 4YY -0.00054 0.08655 0.41490 -0.28340 -1.79007 57 4ZZ -0.00012 -0.08649 -0.41437 -0.28363 -1.79034 58 4XY 0.00005 0.21039 0.00417 0.00000 0.00004 59 4XZ -0.00013 -0.00417 0.21116 0.00002 0.00033 60 4YZ 0.00008 0.47866 -0.09998 -0.00002 -0.00003 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21535 2 2S 0.22441 0.23679 3 3PX 0.00442 0.00452 0.00011 4 3PY -0.00050 -0.00049 -0.00001 0.00009 5 3PZ -0.00668 -0.00655 -0.00013 0.00002 0.00030 6 2 H 1S -0.01152 -0.02226 -0.00092 0.00291 -0.00256 7 2S -0.02226 -0.03147 -0.00128 0.00321 -0.00208 8 3PX -0.00092 -0.00128 -0.00001 0.00007 -0.00004 9 3PY -0.00019 0.00038 0.00001 -0.00002 0.00014 10 3PZ 0.00387 0.00381 0.00008 0.00006 -0.00017 11 3 H 1S -0.01152 -0.02226 -0.00092 -0.00326 -0.00210 12 2S -0.02226 -0.03147 -0.00128 -0.00349 -0.00158 13 3PX -0.00092 -0.00128 -0.00001 -0.00008 -0.00003 14 3PY 0.00076 0.00020 0.00000 -0.00005 -0.00016 15 3PZ 0.00380 0.00382 0.00008 -0.00008 -0.00014 16 4 H 1S 0.03347 0.04365 0.00056 -0.00001 -0.00017 17 2S 0.06308 0.07289 0.00099 -0.00008 -0.00110 18 3PX 0.00283 0.00354 -0.00001 0.00000 -0.00003 19 3PY 0.00002 0.00007 0.00000 0.00001 0.00000 20 3PZ 0.00031 0.00087 0.00001 0.00000 0.00002 21 5 H 1S -0.01572 -0.01326 -0.00056 -0.00036 0.00028 22 2S -0.01464 -0.01389 -0.00081 -0.00086 0.00011 23 3PX -0.00010 0.00044 -0.00008 -0.00004 0.00004 24 3PY 0.00056 0.00030 0.00001 0.00000 -0.00001 25 3PZ 0.00016 -0.00005 0.00000 -0.00001 -0.00001 26 6 H 1S -0.01572 -0.01327 -0.00056 0.00040 0.00023 27 2S -0.01464 -0.01390 -0.00081 0.00087 -0.00002 28 3PX -0.00010 0.00044 -0.00008 0.00005 0.00003 29 3PY -0.00053 -0.00031 -0.00001 0.00000 0.00000 30 3PZ 0.00024 -0.00001 0.00000 0.00000 -0.00001 31 7 B 1S -0.06215 -0.04012 -0.00081 0.00019 0.00249 32 2S 0.09254 0.08071 0.00194 -0.00046 -0.00617 33 2PX -0.06593 -0.07523 0.00048 0.00020 0.00263 34 2PY 0.01611 0.01749 0.00038 0.00506 -0.00069 35 2PZ 0.21400 0.23243 0.00503 -0.00069 -0.00412 36 3S 0.04661 0.03928 0.00088 -0.00022 -0.00294 37 3PX -0.00838 -0.00969 0.00003 0.00003 0.00037 38 3PY 0.00732 0.00797 0.00017 0.00225 -0.00031 39 3PZ 0.09723 0.10591 0.00228 -0.00031 -0.00182 40 4XX -0.00674 -0.00808 0.00009 0.00002 0.00024 41 4YY -0.00704 -0.00739 -0.00032 -0.00003 0.00009 42 4ZZ 0.01491 0.01649 0.00020 0.00001 -0.00033 43 4XY -0.00035 -0.00039 -0.00001 -0.00010 0.00001 44 4XZ -0.00468 -0.00519 -0.00011 0.00001 0.00007 45 4YZ 0.00192 0.00209 0.00005 -0.00030 -0.00001 46 8 N 1S 0.00810 0.00971 -0.00058 0.00001 0.00013 47 2S -0.02288 -0.02641 0.00109 0.00000 0.00001 48 2PX 0.02191 0.05288 -0.00248 0.00009 0.00122 49 2PY -0.00115 -0.00156 -0.00002 0.00025 -0.00004 50 2PZ -0.01527 -0.02074 -0.00031 -0.00004 -0.00034 51 3S -0.04062 -0.04431 0.00100 0.00007 0.00091 52 3PX 0.01219 0.03011 -0.00144 0.00006 0.00073 53 3PY -0.00046 -0.00067 -0.00001 0.00019 -0.00003 54 3PZ -0.00608 -0.00888 -0.00012 -0.00003 -0.00023 55 4XX 0.00337 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 -0.00074 -0.00082 -0.00002 -0.00021 0.00003 59 4XZ -0.00988 -0.01088 -0.00023 0.00003 0.00017 60 4YZ 0.00055 0.00061 0.00001 -0.00007 0.00000 6 7 8 9 10 6 2 H 1S 0.21535 7 2S 0.22439 0.23675 8 3PX 0.00442 0.00452 0.00011 9 3PY -0.00554 -0.00543 -0.00011 0.00023 10 3PZ 0.00378 0.00370 0.00008 -0.00010 0.00015 11 3 H 1S -0.01152 -0.02225 -0.00092 -0.00367 -0.00124 12 2S -0.02225 -0.03144 -0.00128 -0.00341 -0.00174 13 3PX -0.00092 -0.00128 -0.00001 -0.00007 -0.00004 14 3PY 0.00345 0.00311 0.00006 -0.00022 0.00006 15 3PZ -0.00178 -0.00223 -0.00005 -0.00002 0.00003 16 4 H 1S -0.01571 -0.01325 -0.00056 0.00042 0.00017 17 2S -0.01463 -0.01388 -0.00081 0.00052 0.00069 18 3PX -0.00010 0.00044 -0.00008 0.00006 0.00002 19 3PY -0.00014 -0.00020 0.00000 0.00000 0.00001 20 3PZ -0.00056 -0.00023 -0.00001 0.00001 -0.00001 21 5 H 1S -0.01572 -0.01326 -0.00056 0.00000 -0.00046 22 2S -0.01463 -0.01388 -0.00081 -0.00045 -0.00074 23 3PX -0.00010 0.00044 -0.00008 0.00000 -0.00006 24 3PY 0.00047 0.00015 0.00001 -0.00001 0.00001 25 3PZ 0.00034 0.00027 0.00001 0.00001 0.00000 26 6 H 1S 0.03346 0.04362 0.00056 -0.00014 0.00009 27 2S 0.06306 0.07287 0.00099 -0.00091 0.00062 28 3PX 0.00283 0.00355 -0.00001 -0.00003 0.00002 29 3PY 0.00026 0.00072 0.00001 0.00001 0.00000 30 3PZ -0.00018 -0.00049 -0.00001 0.00000 0.00001 31 7 B 1S -0.06215 -0.04013 -0.00081 0.00206 -0.00141 32 2S 0.09255 0.08072 0.00195 -0.00511 0.00349 33 2PX -0.06597 -0.07526 0.00048 0.00218 -0.00149 34 2PY 0.17728 0.19251 0.00417 -0.00122 0.00432 35 2PZ -0.12093 -0.13134 -0.00285 0.00432 0.00216 36 3S 0.04660 0.03927 0.00088 -0.00244 0.00166 37 3PX -0.00840 -0.00972 0.00003 0.00030 -0.00021 38 3PY 0.08056 0.08775 0.00189 -0.00054 0.00192 39 3PZ -0.05495 -0.05985 -0.00129 0.00192 0.00097 40 4XX -0.00674 -0.00807 0.00009 0.00020 -0.00014 41 4YY 0.00799 0.00896 0.00004 -0.00030 -0.00009 42 4ZZ -0.00011 0.00014 -0.00015 0.00010 0.00022 43 4XY -0.00388 -0.00430 -0.00009 0.00002 -0.00008 44 4XZ 0.00265 0.00293 0.00006 -0.00008 -0.00004 45 4YZ -0.01193 -0.01298 -0.00028 0.00013 -0.00022 46 8 N 1S 0.00810 0.00970 -0.00058 0.00011 -0.00007 47 2S -0.02287 -0.02640 0.00109 0.00001 -0.00001 48 2PX 0.02192 0.05287 -0.00248 0.00101 -0.00069 49 2PY -0.01266 -0.01719 -0.00026 -0.00016 0.00028 50 2PZ 0.00863 0.01173 0.00018 0.00028 0.00006 51 3S -0.04056 -0.04425 0.00100 0.00075 -0.00052 52 3PX 0.01220 0.03011 -0.00144 0.00061 -0.00041 53 3PY -0.00506 -0.00738 -0.00010 -0.00010 0.00020 54 3PZ 0.00344 0.00503 0.00007 0.00020 0.00006 55 4XX 0.00336 0.00305 0.00004 -0.00016 0.00011 56 4YY 0.00066 0.00101 -0.00001 0.00000 -0.00007 57 4ZZ -0.00164 -0.00157 -0.00006 0.00009 0.00000 58 4XY -0.00818 -0.00901 -0.00019 0.00005 -0.00018 59 4XZ 0.00558 0.00615 0.00013 -0.00018 -0.00009 60 4YZ -0.00340 -0.00381 -0.00008 0.00003 -0.00005 11 12 13 14 15 11 3 H 1S 0.21535 12 2S 0.22439 0.23674 13 3PX 0.00442 0.00452 0.00011 14 3PY 0.00604 0.00592 0.00012 0.00026 15 3PZ 0.00291 0.00285 0.00006 0.00008 0.00012 16 4 H 1S -0.01571 -0.01325 -0.00056 -0.00039 0.00023 17 2S -0.01463 -0.01388 -0.00081 -0.00041 0.00076 18 3PX -0.00010 0.00044 -0.00008 -0.00005 0.00003 19 3PY 0.00006 0.00016 0.00000 -0.00001 -0.00001 20 3PZ -0.00058 -0.00026 -0.00001 -0.00001 0.00000 21 5 H 1S 0.03346 0.04362 0.00056 0.00015 0.00007 22 2S 0.06306 0.07286 0.00099 0.00099 0.00048 23 3PX 0.00283 0.00355 -0.00001 0.00003 0.00001 24 3PY -0.00028 -0.00078 -0.00001 0.00002 0.00000 25 3PZ -0.00014 -0.00038 0.00000 0.00000 0.00001 26 6 H 1S -0.01571 -0.01325 -0.00056 -0.00006 -0.00045 27 2S -0.01463 -0.01388 -0.00081 0.00034 -0.00080 28 3PX -0.00010 0.00044 -0.00008 -0.00001 -0.00006 29 3PY -0.00042 -0.00010 -0.00001 -0.00001 0.00000 30 3PZ 0.00040 0.00029 0.00001 0.00000 0.00000 31 7 B 1S -0.06215 -0.04013 -0.00081 -0.00225 -0.00108 32 2S 0.09255 0.08072 0.00195 0.00558 0.00268 33 2PX -0.06598 -0.07527 0.00048 -0.00238 -0.00115 34 2PY -0.19338 -0.21000 -0.00455 -0.00242 -0.00362 35 2PZ -0.09304 -0.10105 -0.00219 -0.00362 0.00336 36 3S 0.04661 0.03928 0.00088 0.00266 0.00128 37 3PX -0.00840 -0.00972 0.00003 -0.00033 -0.00016 38 3PY -0.08788 -0.09571 -0.00206 -0.00107 -0.00161 39 3PZ -0.04227 -0.04605 -0.00099 -0.00161 0.00150 40 4XX -0.00673 -0.00807 0.00009 -0.00022 -0.00010 41 4YY 0.01086 0.01208 0.00011 0.00031 -0.00007 42 4ZZ -0.00299 -0.00299 -0.00022 -0.00010 0.00018 43 4XY 0.00423 0.00469 0.00010 0.00004 0.00007 44 4XZ 0.00204 0.00226 0.00005 0.00007 -0.00006 45 4YZ 0.01001 0.01089 0.00024 0.00009 0.00025 46 8 N 1S 0.00810 0.00970 -0.00058 -0.00012 -0.00006 47 2S -0.02287 -0.02640 0.00109 -0.00001 0.00000 48 2PX 0.02192 0.05287 -0.00248 -0.00110 -0.00053 49 2PY 0.01380 0.01875 0.00028 -0.00023 -0.00023 50 2PZ 0.00664 0.00902 0.00014 -0.00023 0.00014 51 3S -0.04056 -0.04425 0.00100 -0.00082 -0.00040 52 3PX 0.01220 0.03012 -0.00144 -0.00066 -0.00032 53 3PY 0.00552 0.00805 0.00011 -0.00015 -0.00017 54 3PZ 0.00265 0.00387 0.00005 -0.00017 0.00011 55 4XX 0.00336 0.00305 0.00004 0.00017 0.00008 56 4YY 0.00149 0.00193 0.00001 -0.00001 -0.00006 57 4ZZ -0.00246 -0.00249 -0.00008 -0.00010 0.00000 58 4XY 0.00892 0.00982 0.00021 0.00010 0.00015 59 4XZ 0.00429 0.00473 0.00010 0.00015 -0.00014 60 4YZ 0.00286 0.00319 0.00007 0.00002 0.00006 16 17 18 19 20 16 4 H 1S 0.19404 17 2S 0.12385 0.09555 18 3PX -0.00257 -0.00006 0.00043 19 3PY 0.00087 0.00044 -0.00001 0.00021 20 3PZ 0.01148 0.00589 -0.00019 0.00005 0.00089 21 5 H 1S -0.03300 -0.03724 0.00213 0.00485 0.00127 22 2S -0.03724 -0.02722 0.00250 0.00311 -0.00109 23 3PX 0.00213 0.00250 0.00026 -0.00011 0.00004 24 3PY 0.00058 0.00215 -0.00008 -0.00017 -0.00031 25 3PZ -0.00498 -0.00249 0.00009 -0.00021 -0.00038 26 6 H 1S -0.03300 -0.03724 0.00213 -0.00461 0.00199 27 2S -0.03724 -0.02722 0.00250 -0.00324 -0.00061 28 3PX 0.00213 0.00250 0.00026 0.00012 0.00002 29 3PY -0.00132 -0.00250 0.00009 -0.00010 0.00027 30 3PZ -0.00484 -0.00214 0.00008 0.00017 -0.00045 31 7 B 1S 0.00736 0.00428 0.00084 0.00005 0.00065 32 2S -0.00846 0.00098 -0.00166 -0.00004 -0.00052 33 2PX -0.02134 -0.04349 -0.00678 -0.00001 -0.00017 34 2PY 0.00226 0.00470 0.00024 0.00046 -0.00003 35 2PZ 0.03004 0.06240 0.00317 -0.00003 0.00011 36 3S -0.01903 -0.00287 -0.00042 -0.00016 -0.00217 37 3PX -0.00780 -0.00646 -0.00069 -0.00005 -0.00069 38 3PY 0.00251 0.00312 0.00007 -0.00053 0.00011 39 3PZ 0.03335 0.04149 0.00095 0.00011 0.00092 40 4XX -0.00017 -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 -0.00054 -0.00043 0.00001 0.00023 -0.00004 44 4XZ -0.00714 -0.00569 0.00009 -0.00004 -0.00029 45 4YZ 0.00053 0.00074 0.00002 0.00004 0.00001 46 8 N 1S -0.04268 -0.00032 0.00311 -0.00046 -0.00612 47 2S 0.09054 -0.00336 -0.00709 0.00100 0.01330 48 2PX 0.10220 0.08661 0.01184 0.00061 0.00814 49 2PY -0.01999 -0.01355 0.00047 0.00983 -0.00163 50 2PZ -0.26534 -0.17990 0.00628 -0.00163 -0.01170 51 3S 0.09073 -0.00922 -0.00801 0.00103 0.01365 52 3PX 0.05936 0.05002 0.00682 0.00036 0.00475 53 3PY -0.01091 -0.00736 0.00026 0.00538 -0.00089 54 3PZ -0.14482 -0.09775 0.00347 -0.00089 -0.00640 55 4XX -0.00221 0.00012 0.00010 -0.00002 -0.00030 56 4YY -0.00801 -0.00508 0.00025 0.00000 -0.00047 57 4ZZ 0.00589 0.00543 0.00002 -0.00003 0.00012 58 4XY -0.00081 -0.00069 0.00001 0.00033 -0.00006 59 4XZ -0.01071 -0.00910 0.00008 -0.00006 -0.00042 60 4YZ 0.00122 0.00092 -0.00002 0.00028 0.00003 21 22 23 24 25 21 5 H 1S 0.19401 22 2S 0.12386 0.09557 23 3PX -0.00257 -0.00006 0.00043 24 3PY -0.01038 -0.00533 0.00018 0.00077 25 3PZ -0.00499 -0.00256 0.00008 0.00027 0.00034 26 6 H 1S -0.03299 -0.03723 0.00213 -0.00353 0.00357 27 2S -0.03723 -0.02721 0.00250 -0.00061 0.00324 28 3PX 0.00213 0.00250 0.00026 0.00002 -0.00012 29 3PY 0.00402 0.00109 -0.00004 -0.00055 -0.00001 30 3PZ 0.00300 0.00311 -0.00011 0.00009 0.00001 31 7 B 1S 0.00736 0.00429 0.00084 -0.00059 -0.00028 32 2S -0.00846 0.00097 -0.00166 0.00047 0.00023 33 2PX -0.02132 -0.04349 -0.00678 0.00015 0.00007 34 2PY -0.02713 -0.05636 -0.00287 0.00017 -0.00014 35 2PZ -0.01305 -0.02712 -0.00138 -0.00014 0.00039 36 3S -0.01904 -0.00289 -0.00042 0.00197 0.00095 37 3PX -0.00781 -0.00647 -0.00069 0.00062 0.00030 38 3PY -0.03015 -0.03750 -0.00086 0.00066 0.00058 39 3PZ -0.01451 -0.01804 -0.00042 0.00058 -0.00026 40 4XX -0.00016 -0.00478 -0.00091 -0.00027 -0.00013 41 4YY 0.00313 0.00563 0.00059 -0.00002 0.00002 42 4ZZ -0.00072 0.00032 0.00043 0.00009 0.00001 43 4XY 0.00646 0.00514 -0.00008 -0.00019 -0.00021 44 4XZ 0.00311 0.00247 -0.00004 -0.00021 0.00014 45 4YZ 0.00279 0.00384 0.00011 -0.00005 -0.00005 46 8 N 1S -0.04267 -0.00033 0.00311 0.00553 0.00266 47 2S 0.09052 -0.00335 -0.00709 -0.01202 -0.00578 48 2PX 0.10209 0.08657 0.01184 -0.00735 -0.00353 49 2PY 0.23979 0.16261 -0.00566 -0.00774 -0.00851 50 2PZ 0.11540 0.07826 -0.00272 -0.00851 0.00585 51 3S 0.09074 -0.00919 -0.00800 -0.01234 -0.00594 52 3PX 0.05932 0.05001 0.00683 -0.00428 -0.00206 53 3PY 0.13090 0.08837 -0.00313 -0.00423 -0.00466 54 3PZ 0.06299 0.04253 -0.00150 -0.00466 0.00320 55 4XX -0.00221 0.00011 0.00010 0.00028 0.00013 56 4YY 0.00333 0.00350 0.00006 -0.00009 0.00017 57 4ZZ -0.00545 -0.00314 0.00021 0.00041 -0.00001 58 4XY 0.00968 0.00822 -0.00008 -0.00028 -0.00030 59 4XZ 0.00466 0.00396 -0.00004 -0.00030 0.00019 60 4YZ 0.00635 0.00480 -0.00010 -0.00017 -0.00027 26 27 28 29 30 26 6 H 1S 0.19401 27 2S 0.12386 0.09557 28 3PX -0.00257 -0.00006 0.00043 29 3PY 0.00951 0.00488 -0.00016 0.00068 30 3PZ -0.00649 -0.00333 0.00011 -0.00032 0.00043 31 7 B 1S 0.00736 0.00429 0.00084 0.00054 -0.00037 32 2S -0.00846 0.00097 -0.00166 -0.00043 0.00029 33 2PX -0.02132 -0.04349 -0.00678 -0.00013 0.00009 34 2PY 0.02487 0.05167 0.00263 0.00022 0.00017 35 2PZ -0.01697 -0.03526 -0.00179 0.00017 0.00035 36 3S -0.01904 -0.00289 -0.00042 -0.00180 0.00123 37 3PX -0.00781 -0.00647 -0.00069 -0.00057 0.00039 38 3PY 0.02764 0.03437 0.00079 0.00047 -0.00069 39 3PZ -0.01886 -0.02345 -0.00054 -0.00069 -0.00007 40 4XX -0.00017 -0.00478 -0.00091 0.00025 -0.00017 41 4YY 0.00233 0.00453 0.00056 0.00001 0.00003 42 4ZZ 0.00008 0.00142 0.00046 -0.00007 0.00001 43 4XY -0.00592 -0.00472 0.00008 -0.00013 0.00025 44 4XZ 0.00404 0.00322 -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 -0.00507 0.00346 47 2S 0.09052 -0.00335 -0.00709 0.01102 -0.00752 48 2PX 0.10209 0.08657 0.01184 0.00673 -0.00460 49 2PY -0.21980 -0.14906 0.00519 -0.00491 0.01014 50 2PZ 0.15002 0.10174 -0.00354 0.01014 0.00303 51 3S 0.09073 -0.00919 -0.00800 0.01131 -0.00772 52 3PX 0.05932 0.05001 0.00683 0.00393 -0.00268 53 3PY -0.11999 -0.08100 0.00287 -0.00268 0.00555 54 3PZ 0.08189 0.05529 -0.00196 0.00555 0.00166 55 4XX -0.00221 0.00011 0.00010 -0.00025 0.00017 56 4YY 0.00151 0.00212 0.00009 0.00007 0.00022 57 4ZZ -0.00362 -0.00176 0.00018 -0.00036 -0.00003 58 4XY -0.00887 -0.00753 0.00007 -0.00018 0.00035 59 4XZ 0.00606 0.00514 -0.00005 0.00035 0.00009 60 4YZ -0.00757 -0.00572 0.00012 -0.00021 0.00026 31 32 33 34 35 31 7 B 1S 2.04691 32 2S 0.00667 0.16845 33 2PX 0.02280 -0.03847 0.18320 34 2PY 0.00000 0.00000 0.00000 0.30636 35 2PZ 0.00000 0.00000 0.00002 0.00000 0.30636 36 3S -0.11100 0.07584 -0.02320 -0.00001 0.00001 37 3PX 0.00438 -0.00593 0.02131 0.00000 0.00002 38 3PY 0.00000 0.00000 0.00000 0.13698 0.00000 39 3PZ -0.00001 0.00000 0.00002 0.00000 0.13694 40 4XX -0.01916 -0.00324 0.02243 0.00000 -0.00001 41 4YY -0.02158 0.00012 -0.01284 -0.00350 -0.01527 42 4ZZ -0.02157 0.00012 -0.01284 0.00350 0.01528 43 4XY 0.00000 0.00000 0.00000 -0.00597 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00596 45 4YZ 0.00000 0.00000 0.00000 -0.01763 0.00404 46 8 N 1S 0.01086 -0.01226 -0.05436 0.00000 0.00001 47 2S -0.02037 0.02058 0.12920 0.00000 -0.00001 48 2PX 0.07306 -0.08549 -0.26362 0.00000 0.00001 49 2PY 0.00000 0.00000 -0.00001 0.00816 0.00000 50 2PZ 0.00001 -0.00002 -0.00003 0.00000 0.00816 51 3S -0.00816 0.00123 0.15998 -0.00001 -0.00006 52 3PX 0.04070 -0.05014 -0.15177 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00768 0.00000 54 3PZ 0.00001 -0.00001 -0.00003 0.00000 0.00771 55 4XX -0.00328 0.00453 -0.00403 0.00000 0.00000 56 4YY 0.00112 -0.00192 -0.00189 -0.00084 -0.00367 57 4ZZ 0.00112 -0.00192 -0.00189 0.00084 0.00367 58 4XY 0.00000 0.00000 0.00000 -0.01307 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01308 60 4YZ 0.00000 0.00000 0.00000 -0.00424 0.00097 36 37 38 39 40 36 3S 0.04668 37 3PX -0.00129 0.00326 38 3PY 0.00000 0.00000 0.06394 39 3PZ 0.00001 0.00001 0.00000 0.06390 40 4XX -0.00203 0.00220 0.00000 0.00000 0.00318 41 4YY 0.00173 -0.00143 -0.00161 -0.00703 -0.00141 42 4ZZ 0.00173 -0.00143 0.00161 0.00703 -0.00141 43 4XY 0.00000 0.00000 -0.00356 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00355 0.00000 45 4YZ 0.00000 0.00000 -0.00812 0.00186 0.00000 46 8 N 1S 0.01424 0.00055 0.00000 0.00000 -0.00978 47 2S -0.03628 -0.00075 0.00000 -0.00001 0.02423 48 2PX -0.05880 -0.03759 0.00000 -0.00001 -0.03074 49 2PY -0.00001 0.00000 -0.03232 0.00000 0.00000 50 2PZ -0.00003 -0.00002 0.00000 -0.03231 0.00000 51 3S -0.04742 0.00259 0.00000 -0.00003 0.02794 52 3PX -0.03437 -0.02170 0.00000 -0.00001 -0.01766 53 3PY 0.00000 0.00000 -0.01624 0.00000 0.00000 54 3PZ -0.00002 -0.00001 0.00000 -0.01622 0.00000 55 4XX 0.00325 -0.00017 0.00000 0.00000 -0.00060 56 4YY -0.00028 0.00001 -0.00058 -0.00252 -0.00038 57 4ZZ -0.00028 0.00001 0.00058 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 0.00067 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 0.00053 -0.00053 0.01168 0.00000 0.00267 50 2PZ 0.00232 -0.00231 0.00000 0.01167 -0.00061 51 3S -0.01259 -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 0.00633 0.00000 0.00128 54 3PZ 0.00111 -0.00110 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 -0.00010 0.00035 46 47 48 49 50 46 8 N 1S 2.05959 47 2S -0.12290 0.41575 48 2PX 0.02421 -0.06330 0.60005 49 2PY 0.00000 0.00000 0.00000 0.48033 50 2PZ 0.00001 -0.00002 0.00003 0.00000 0.48035 51 3S -0.19385 0.43900 -0.09169 0.00000 0.00000 52 3PX 0.01205 -0.03542 0.34690 0.00000 0.00004 53 3PY 0.00000 0.00000 0.00000 0.26287 0.00000 54 3PZ 0.00000 -0.00001 0.00005 0.00000 0.26285 55 4XX -0.01297 -0.00888 -0.00123 0.00000 -0.00001 56 4YY -0.01360 -0.00674 0.00259 0.00266 0.01159 57 4ZZ -0.01360 -0.00674 0.00260 -0.00266 -0.01158 58 4XY 0.00000 0.00000 0.00000 0.01666 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.01667 60 4YZ 0.00000 0.00000 0.00000 0.01338 -0.00307 51 52 53 54 55 51 3S 0.47053 52 3PX -0.05162 0.20056 53 3PY 0.00000 0.00000 0.14389 54 3PZ -0.00001 0.00004 0.00000 0.14387 55 4XX -0.00952 -0.00074 0.00000 0.00000 0.00046 56 4YY -0.00646 0.00150 0.00145 0.00630 0.00021 57 4ZZ -0.00647 0.00150 -0.00145 -0.00629 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 -0.00167 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 0.21535 2 2S 0.14773 0.23679 3 3PX 0.00000 0.00000 0.00011 4 3PY 0.00000 0.00000 0.00000 0.00009 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00030 6 2 H 1S -0.00019 -0.00316 0.00000 0.00002 0.00004 7 2S -0.00316 -0.01226 0.00000 0.00013 0.00018 8 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 10 3PZ 0.00006 0.00033 0.00000 0.00000 0.00000 11 3 H 1S -0.00019 -0.00316 0.00000 0.00003 0.00003 12 2S -0.00316 -0.01226 0.00000 0.00019 0.00013 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 15 3PZ 0.00006 0.00031 0.00000 0.00000 0.00000 16 4 H 1S 0.00000 0.00032 0.00000 0.00000 0.00000 17 2S 0.00047 0.00457 0.00001 0.00000 0.00001 18 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 -0.00045 0.00000 0.00000 0.00000 22 2S -0.00050 -0.00224 -0.00002 -0.00001 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 -0.00045 0.00000 0.00000 0.00000 27 2S -0.00050 -0.00224 -0.00002 -0.00001 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 -0.00256 -0.00475 -0.00002 0.00000 -0.00013 32 2S 0.02989 0.04538 0.00018 0.00001 0.00153 33 2PX 0.01042 0.00971 0.00006 0.00000 0.00043 34 2PY 0.00051 0.00045 0.00000 0.00089 0.00002 35 2PZ 0.08916 0.07912 0.00083 0.00002 0.00105 36 3S 0.01686 0.02832 0.00004 0.00000 0.00036 37 3PX 0.00136 0.00208 0.00000 0.00000 0.00002 38 3PY 0.00024 0.00034 0.00000 0.00039 0.00000 39 3PZ 0.04177 0.05995 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 0.00034 -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 -0.00944 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 6 7 8 9 10 6 2 H 1S 0.21535 7 2S 0.14772 0.23675 8 3PX 0.00000 0.00000 0.00011 9 3PY 0.00000 0.00000 0.00000 0.00023 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00015 11 3 H 1S -0.00019 -0.00316 0.00000 0.00007 0.00000 12 2S -0.00316 -0.01224 0.00000 0.00033 -0.00001 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00006 0.00030 0.00000 0.00000 0.00000 15 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 -0.00045 0.00000 0.00000 0.00000 17 2S -0.00050 -0.00224 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 -0.00045 0.00000 0.00000 0.00000 22 2S -0.00050 -0.00224 -0.00002 0.00000 -0.00001 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 0.00000 0.00032 0.00000 0.00000 0.00000 27 2S 0.00047 0.00457 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 0.00000 0.00000 0.00000 0.00000 31 7 B 1S -0.00256 -0.00475 -0.00002 -0.00009 -0.00004 32 2S 0.02989 0.04538 0.00018 0.00105 0.00049 33 2PX 0.01043 0.00972 0.00006 0.00030 0.00014 34 2PY 0.06118 0.05428 0.00057 0.00015 0.00088 35 2PZ 0.02847 0.02526 0.00026 0.00088 0.00009 36 3S 0.01685 0.02832 0.00004 0.00025 0.00011 37 3PX 0.00137 0.00209 0.00000 0.00001 0.00001 38 3PY 0.02867 0.04114 0.00009 -0.00004 0.00014 39 3PZ 0.01334 0.01914 0.00004 0.00014 0.00012 40 4XX -0.00114 -0.00320 -0.00001 -0.00003 -0.00001 41 4YY 0.00290 0.00404 0.00001 0.00003 -0.00002 42 4ZZ -0.00003 0.00006 -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 -0.00942 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 11 12 13 14 15 11 3 H 1S 0.21535 12 2S 0.14771 0.23674 13 3PX 0.00000 0.00000 0.00011 14 3PY 0.00000 0.00000 0.00000 0.00026 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00012 16 4 H 1S -0.00001 -0.00045 0.00000 0.00000 0.00000 17 2S -0.00050 -0.00224 -0.00002 0.00000 -0.00001 18 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S 0.00000 0.00032 0.00000 0.00000 0.00000 22 2S 0.00047 0.00457 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 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00001 -0.00045 0.00000 0.00000 0.00000 27 2S -0.00050 -0.00224 -0.00002 0.00000 -0.00001 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 -0.00256 -0.00475 -0.00002 -0.00011 -0.00003 32 2S 0.02989 0.04538 0.00018 0.00125 0.00029 33 2PX 0.01043 0.00972 0.00006 0.00035 0.00008 34 2PY 0.07280 0.06459 0.00068 0.00043 0.00062 35 2PZ 0.01685 0.01495 0.00016 0.00062 0.00032 36 3S 0.01686 0.02832 0.00004 0.00029 0.00007 37 3PX 0.00137 0.00209 0.00000 0.00002 0.00000 38 3PY 0.03412 0.04895 0.00011 -0.00005 0.00010 39 3PZ 0.00790 0.01133 0.00003 0.00010 0.00022 40 4XX -0.00114 -0.00320 -0.00001 -0.00003 -0.00001 41 4YY 0.00445 0.00561 0.00002 0.00005 -0.00002 42 4ZZ -0.00055 -0.00120 -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 0.00244 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 -0.00942 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 16 17 18 19 20 16 4 H 1S 0.19404 17 2S 0.08153 0.09555 18 3PX 0.00000 0.00000 0.00043 19 3PY 0.00000 0.00000 0.00000 0.00021 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00089 21 5 H 1S -0.00054 -0.00528 0.00000 0.00005 0.00002 22 2S -0.00528 -0.01060 0.00000 0.00017 -0.00009 23 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PY -0.00001 -0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00007 0.00020 0.00000 0.00000 0.00000 26 6 H 1S -0.00054 -0.00528 0.00000 0.00004 0.00003 27 2S -0.00528 -0.01060 0.00000 0.00014 -0.00005 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY -0.00001 -0.00010 0.00000 0.00000 0.00000 30 3PZ 0.00008 0.00019 0.00000 0.00000 0.00001 31 7 B 1S 0.00000 0.00008 0.00000 0.00000 0.00000 32 2S -0.00016 0.00015 0.00003 0.00000 -0.00001 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 -0.00278 0.00006 0.00000 -0.00005 38 3PY -0.00002 -0.00006 0.00000 -0.00002 0.00000 39 3PZ -0.00383 -0.00982 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 0.01784 -0.00128 0.00064 0.00002 0.00316 48 2PX 0.00953 0.00592 0.00056 0.00001 0.00118 49 2PY 0.00037 0.00018 0.00001 0.00098 0.00005 50 2PZ 0.06518 0.03238 0.00091 0.00005 0.00325 51 3S 0.03253 -0.00605 0.00058 0.00001 0.00261 52 3PX 0.01127 0.00975 0.00115 0.00000 0.00052 53 3PY 0.00041 0.00028 0.00000 0.00112 0.00002 54 3PZ 0.07245 0.05019 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 0.00231 0.00224 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 0.00005 0.00001 0.00000 -0.00007 0.00000 21 22 23 24 25 21 5 H 1S 0.19401 22 2S 0.08153 0.09557 23 3PX 0.00000 0.00000 0.00043 24 3PY 0.00000 0.00000 0.00000 0.00077 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00034 26 6 H 1S -0.00054 -0.00528 0.00000 0.00006 0.00000 27 2S -0.00528 -0.01059 0.00000 0.00006 0.00002 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00007 0.00010 0.00000 0.00001 0.00000 30 3PZ 0.00000 -0.00002 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 0.00000 33 2PX -0.00076 -0.00657 0.00022 0.00000 0.00000 34 2PY -0.00048 -0.00423 0.00006 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 -0.00803 0.00005 0.00001 -0.00001 39 3PZ -0.00073 -0.00186 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 -0.00128 0.00064 0.00258 0.00060 48 2PX 0.00951 0.00591 0.00056 0.00096 0.00022 49 2PY 0.05322 0.02646 0.00074 0.00161 0.00127 50 2PZ 0.01233 0.00613 0.00017 0.00127 0.00018 51 3S 0.03252 -0.00602 0.00058 0.00213 0.00049 52 3PX 0.01125 0.00974 0.00115 0.00043 0.00010 53 3PY 0.05919 0.04102 0.00031 0.00011 0.00053 54 3PZ 0.01371 0.00950 0.00007 0.00053 0.00050 55 4XX -0.00033 0.00004 0.00000 -0.00004 -0.00001 56 4YY 0.00113 0.00140 -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 26 27 28 29 30 26 6 H 1S 0.19401 27 2S 0.08153 0.09557 28 3PX 0.00000 0.00000 0.00043 29 3PY 0.00000 0.00000 0.00000 0.00068 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 31 7 B 1S 0.00000 0.00008 0.00000 0.00000 0.00000 32 2S -0.00016 0.00014 0.00003 0.00000 0.00000 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 -0.00166 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 -0.00123 -0.00314 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 -0.00128 0.00064 0.00217 0.00101 48 2PX 0.00951 0.00591 0.00056 0.00080 0.00037 49 2PY 0.04472 0.02223 0.00062 0.00078 0.00181 50 2PZ 0.02083 0.01035 0.00029 0.00181 -0.00006 51 3S 0.03252 -0.00603 0.00058 0.00179 0.00083 52 3PX 0.01125 0.00974 0.00115 0.00036 0.00017 53 3PY 0.04973 0.03446 0.00026 -0.00003 0.00075 54 3PZ 0.02316 0.01605 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 -0.00064 -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 31 32 33 34 35 31 7 B 1S 2.04691 32 2S 0.00149 0.16845 33 2PX 0.00000 0.00000 0.18320 34 2PY 0.00000 0.00000 0.00000 0.30636 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.30636 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 0.08542 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08540 40 4XX -0.00174 -0.00234 0.00000 0.00000 0.00000 41 4YY -0.00196 0.00008 0.00000 0.00000 0.00000 42 4ZZ -0.00196 0.00008 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 0.06596 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 0.05567 0.00000 0.00000 52 3PX -0.00567 0.02738 0.05011 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00205 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00206 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 0.06394 39 3PZ 0.00000 0.00000 0.00000 0.06390 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 -0.02386 0.00165 0.00000 0.00000 0.01053 52 3PX 0.01690 0.00291 0.00000 0.00000 0.00804 53 3PY 0.00000 0.00000 -0.00791 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00790 0.00000 55 4XX 0.00098 -0.00007 0.00000 0.00000 -0.00028 56 4YY -0.00007 0.00000 0.00000 0.00000 -0.00006 57 4ZZ -0.00007 0.00001 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 2.05959 47 2S -0.02731 0.41575 48 2PX 0.00000 0.00000 0.60005 49 2PY 0.00000 0.00000 0.00000 0.48033 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.48035 51 3S -0.03332 0.34045 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.18015 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13651 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 0.47053 52 3PX 0.00000 0.20056 53 3PY 0.00000 0.00000 0.14389 54 3PZ 0.00000 0.00000 0.00000 0.14387 55 4XX -0.00638 0.00000 0.00000 0.00000 0.00046 56 4YY -0.00433 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 0.54595 2 2S 0.55154 3 3PX 0.00149 4 3PY 0.00169 5 3PZ 0.00403 6 2 H 1S 0.54594 7 2S 0.55152 8 3PX 0.00149 9 3PY 0.00329 10 3PZ 0.00243 11 3 H 1S 0.54594 12 2S 0.55150 13 3PX 0.00149 14 3PY 0.00359 15 3PZ 0.00212 16 4 H 1S 0.46662 17 2S 0.21256 18 3PX 0.00505 19 3PY 0.00276 20 3PZ 0.01188 21 5 H 1S 0.46655 22 2S 0.21262 23 3PX 0.00505 24 3PY 0.01020 25 3PZ 0.00444 26 6 H 1S 0.46655 27 2S 0.21262 28 3PX 0.00505 29 3PY 0.00900 30 3PZ 0.00564 31 7 B 1S 1.99128 32 2S 0.50950 33 2PX 0.43651 34 2PY 0.64585 35 2PZ 0.64584 36 3S 0.21172 37 3PX 0.02198 38 3PY 0.27143 39 3PZ 0.27136 40 4XX 0.01644 41 4YY 0.00697 42 4ZZ 0.00697 43 4XY 0.00625 44 4XZ 0.00625 45 4YZ 0.00911 46 8 N 1S 1.99176 47 2S 0.80101 48 2PX 0.92189 49 2PY 0.76840 50 2PZ 0.76844 51 3S 0.85644 52 3PX 0.50855 53 3PY 0.46134 54 3PZ 0.46131 55 4XX -0.01167 56 4YY -0.00830 57 4ZZ -0.00830 58 4XY 0.00845 59 4XZ 0.00845 60 4YZ 0.00419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748096 -0.017996 -0.017997 0.005360 -0.003240 -0.003242 2 H -0.017996 0.748030 -0.017981 -0.003235 -0.003238 0.005358 3 H -0.017997 -0.017981 0.748012 -0.003236 0.005357 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454182 -0.021390 -0.021391 5 H -0.003240 -0.003238 0.005357 -0.021390 0.454184 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454191 7 B 0.422629 0.422630 0.422636 -0.033096 -0.033125 -0.033125 8 N -0.028924 -0.028907 -0.028906 0.321677 0.321686 0.321682 7 8 1 H 0.422629 -0.028924 2 H 0.422630 -0.028907 3 H 0.422636 -0.028906 4 H -0.033096 0.321677 5 H -0.033125 0.321686 6 H -0.033125 0.321682 7 B 3.638190 0.250714 8 N 0.250714 6.402937 Mulliken charges: 1 1 H -0.104687 2 H -0.104662 3 H -0.104651 4 H 0.301129 5 H 0.301144 6 H 0.301141 7 B -0.057455 8 N -0.531959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371455 8 N 0.371455 APT charges: 1 1 H -0.201316 2 H -0.201310 3 H -0.201275 4 H 0.144205 5 H 0.144265 6 H 0.144242 7 B 0.269666 8 N -0.098477 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.334236 8 N 0.334236 Electronic spatial extent (au): = 109.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6587 Y= 0.0000 Z= 0.0004 Tot= 5.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1935 YY= -14.9498 ZZ= -14.9505 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8289 YY= 0.4148 ZZ= 0.4141 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6007 YYY= 0.4352 ZZZ= -1.8957 XYY= 7.5297 XXY= -0.0002 XXZ= -0.0011 XZZ= 7.5299 YZZ= -0.4351 YYZ= 1.8972 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6001 YYYY= -31.3543 ZZZZ= -31.3548 XXXY= -0.0004 XXXZ= -0.0035 YYYX= 0.2706 YYYZ= 0.0002 ZZZX= -1.1789 ZZZY= -0.0001 XXYY= -20.6875 XXZZ= -20.6859 YYZZ= -10.4509 XXYZ= 0.0002 YYXZ= 1.1789 ZZXY= -0.2706 N-N= 4.172740106312D+01 E-N=-2.756666989285D+02 KE= 8.241612053353D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.437604 21.961235 2 O -6.624366 10.785407 3 O -0.923909 1.855996 4 O -0.526638 1.264860 5 O -0.526621 1.264784 6 O -0.518827 1.339930 7 O -0.365337 1.173343 8 O -0.255194 0.781250 9 O -0.255189 0.781256 10 V -0.000307 1.164125 11 V 0.067306 1.162882 12 V 0.067338 1.162825 13 V 0.232556 0.919251 14 V 0.247818 0.654692 15 V 0.247837 0.654763 16 V 0.298012 1.122317 17 V 0.451285 1.358818 18 V 0.451295 1.358808 19 V 0.499863 1.735792 20 V 0.670914 2.017634 21 V 0.693242 1.728062 22 V 0.693266 1.728113 23 V 0.736524 2.343179 24 V 0.756621 2.808215 25 V 0.756665 2.808284 26 V 0.867445 2.114986 27 V 0.976770 2.052939 28 V 0.976791 2.052986 29 V 1.136995 2.638999 30 V 1.201122 2.124491 31 V 1.201176 2.124598 32 V 1.438305 2.440541 33 V 1.585407 2.559960 34 V 1.585457 2.560050 35 V 1.782055 3.126655 36 V 1.941846 3.000802 37 V 1.941883 3.000636 38 V 1.956202 2.824057 39 V 2.012704 3.247792 40 V 2.012797 3.248101 41 V 2.127610 2.824072 42 V 2.253981 3.105448 43 V 2.254017 3.105389 44 V 2.343141 3.794826 45 V 2.457185 3.281815 46 V 2.457214 3.281811 47 V 2.579888 3.656430 48 V 2.685765 3.451869 49 V 2.733879 3.770341 50 V 2.733998 3.770435 51 V 2.874883 3.790430 52 V 2.874923 3.790361 53 V 2.941610 5.036286 54 V 3.255569 4.690145 55 V 3.255700 4.690326 56 V 3.282687 4.365821 57 V 3.489370 4.926803 58 V 3.489403 4.926962 59 V 3.632712 8.031285 60 V 4.071779 9.378254 Total kinetic energy from orbitals= 8.241612053353D+01 Exact polarizability: 23.878 0.000 23.769 -0.001 0.000 23.768 Approx polarizability: 28.124 0.000 31.482 -0.001 0.000 31.480 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 --- -798.6176 -403.1836 -402.1473 -0.0015 -0.0008 -0.0006 Low frequencies --- 641.0214 641.6326 912.1440 Diagonal vibrational polarizability: 2.3866574 1.1914983 1.1914077 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 -- 395.1293 552.8053 553.6728 Red. masses -- 1.0078 1.1316 1.1318 Frc consts -- 0.0927 0.2037 0.2044 IR Inten -- 0.0000 0.1009 0.1028 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.41 -0.03 0.65 -0.03 0.15 -0.09 -0.32 0.00 2 1 0.00 -0.23 -0.34 -0.41 0.07 0.26 -0.52 -0.21 -0.10 3 1 0.00 -0.18 0.37 -0.24 -0.08 0.29 0.61 -0.18 0.05 4 1 0.00 0.41 -0.03 0.27 -0.01 0.10 -0.04 -0.11 -0.01 5 1 0.00 -0.18 0.37 -0.10 -0.01 0.11 0.26 -0.10 0.00 6 1 0.00 -0.23 -0.34 -0.17 0.00 0.11 -0.22 -0.10 -0.01 7 5 0.00 0.00 0.00 0.00 0.01 -0.11 0.00 0.11 0.01 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 -- 996.6184 1042.1040 1056.0480 Red. masses -- 1.7199 1.8451 1.0633 Frc consts -- 1.0065 1.1806 0.6987 IR Inten -- 23.3790 33.4305 0.3705 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 0.01 0.12 -0.47 -0.05 -0.27 0.22 0.51 0.08 2 1 0.50 0.10 -0.07 -0.45 -0.21 0.15 -0.34 -0.25 -0.05 3 1 0.50 -0.11 -0.05 -0.47 0.23 0.15 0.07 0.26 -0.63 4 1 -0.22 0.00 -0.02 -0.13 0.00 -0.02 0.07 -0.05 0.02 5 1 -0.22 0.01 0.01 -0.13 0.02 0.01 0.02 -0.03 0.06 6 1 -0.22 -0.01 0.01 -0.13 -0.02 0.01 -0.11 -0.01 0.03 7 5 0.16 0.00 0.00 0.27 0.00 0.00 0.01 -0.05 0.06 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 -- 1056.7393 1259.7272 1260.8079 Red. masses -- 1.0625 1.2866 1.2871 Frc consts -- 0.6990 1.2030 1.2055 IR Inten -- 0.3236 25.6552 25.7179 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.49 -0.17 -0.25 0.03 -0.01 0.10 0.08 0.00 2 1 -0.09 0.35 0.59 0.04 0.05 0.07 -0.27 0.00 0.01 3 1 0.32 -0.24 0.09 0.21 -0.03 0.05 0.16 0.03 -0.07 4 1 -0.08 -0.05 -0.02 0.65 0.10 0.14 -0.27 0.20 -0.07 5 1 0.10 -0.02 -0.03 -0.56 0.05 0.18 -0.43 0.16 -0.12 6 1 -0.03 -0.04 -0.05 -0.09 0.11 0.20 0.70 0.14 -0.06 7 5 0.00 -0.06 -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 -- 1547.6731 1714.9572 1715.3408 Red. masses -- 1.2329 1.0533 1.0533 Frc consts -- 1.7400 1.8252 1.8260 IR Inten -- 57.6412 21.6174 21.6081 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.02 -0.01 2 1 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.02 3 1 0.00 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.00 4 1 0.53 0.02 0.20 0.21 0.52 0.07 -0.20 0.53 -0.14 5 1 0.54 -0.18 -0.09 0.07 0.28 -0.67 0.28 -0.21 0.09 6 1 0.53 0.17 -0.12 -0.28 -0.24 -0.10 -0.08 0.37 0.61 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 -- 2468.7893 2539.2108 2539.9040 Red. masses -- 1.0238 1.0896 1.0897 Frc consts -- 3.6763 4.1392 4.1417 IR Inten -- 6.9931 13.7990 13.8039 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 0.02 0.00 -0.02 2 1 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 3 1 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 4 1 -0.17 0.04 0.54 -0.01 -0.01 0.02 -0.28 0.06 0.76 5 1 -0.17 -0.50 -0.24 0.25 0.60 0.30 0.13 0.33 0.14 6 1 -0.17 0.46 -0.31 -0.24 0.53 -0.37 0.15 -0.33 0.21 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 -0.08 0.00 0.00 0.00 -0.08 16 17 18 A A A Frequencies -- 3097.6907 3180.3086 3180.4913 Red. masses -- 1.0385 1.1118 1.1118 Frc consts -- 5.8712 6.6253 6.6264 IR Inten -- 87.4096 181.9756 182.0026 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.04 0.54 0.21 -0.05 -0.56 -0.19 0.03 0.51 2 1 -0.20 0.45 -0.31 -0.27 0.60 -0.40 -0.09 0.19 -0.15 3 1 -0.20 -0.49 -0.23 0.06 0.13 0.08 0.28 0.67 0.32 4 1 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 5 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 6 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 7 5 0.06 0.00 0.00 0.00 -0.06 0.08 0.00 -0.08 -0.06 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 89.79544 89.79681 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.67382 0.96457 0.96455 Rotational constants (GHZ): 76.55010 20.09836 20.09805 Zero-point vibrational energy 180385.0 (Joules/Mol) 43.11305 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 568.50 795.36 796.61 1433.91 1499.35 (Kelvin) 1519.42 1520.41 1812.46 1814.02 2226.75 2467.44 2467.99 3552.03 3653.35 3654.35 4456.88 4575.75 4576.01 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 0.538 Vibration 3 0.909 1.132 0.537 Q Log10(Q) Ln(Q) Total Bot 0.117605D-20 -20.929574 -48.192126 Total V=0 0.470407D+11 10.672474 24.574280 Vib (Bot) 0.350222D-31 -31.455656 -72.429325 Vib (Bot) 1 0.452686D+00 -0.344203 -0.792557 Vib (Bot) 2 0.283119D+00 -0.548031 -1.261888 Vib (Bot) 3 0.282439D+00 -0.549075 -1.264293 Vib (V=0) 0.140085D+01 0.146392 0.337080 Vib (V=0) 1 0.117448D+01 0.069846 0.160826 Vib (V=0) 2 0.107459D+01 0.031244 0.071941 Vib (V=0) 3 0.107426D+01 0.031108 0.071630 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.493558D+04 3.693339 8.504226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011212400 0.003869522 0.052161906 2 1 -0.011202317 0.043235680 -0.029424752 3 1 -0.011216384 -0.047105342 -0.022729310 4 1 -0.015278039 0.004285470 0.057847981 5 1 -0.015244070 -0.052307375 -0.025237566 6 1 -0.015252965 0.048007862 -0.032679890 7 5 -0.017058312 0.000006406 -0.000016289 8 7 0.096464488 0.000007777 0.000077919 ------------------------------------------------------------------- Cartesian Forces: Max 0.096464488 RMS 0.034754408 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 --- 0.00595 0.01997 0.02003 0.04693 0.04899 Eigenvalues --- 0.04902 0.09830 0.09838 0.12977 0.14202 Eigenvalues --- 0.14203 0.22225 0.40788 0.52158 0.52193 Eigenvalues --- 0.71559 0.75961 0.75983 Quadratic step=6.473D-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= 0.008718 0.000005 0.000017 0.000001 -0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.32166 -0.01121 0.00000 -0.01350 -0.00479 -2.32645 Y1 0.14597 0.00387 0.00000 0.00772 0.00772 0.15369 Z1 1.96917 0.05216 0.00000 0.10401 0.10402 2.07319 X2 -2.32209 -0.01120 0.00000 -0.01342 -0.00470 -2.32680 Y2 1.63238 0.04324 0.00000 0.08624 0.08624 1.71861 Z2 -1.11087 -0.02942 0.00000 -0.05873 -0.05872 -1.16960 X3 -2.32219 -0.01122 0.00000 -0.01349 -0.00476 -2.32695 Y3 -1.77827 -0.04711 0.00000 -0.09397 -0.09397 -1.87223 Z3 -0.85811 -0.02273 0.00000 -0.04534 -0.04534 -0.90344 X4 2.00744 -0.01528 0.00000 -0.01896 -0.01023 1.99720 Y4 -0.14607 0.00429 0.00000 0.00896 0.00897 -0.13710 Z4 -1.96883 0.05785 0.00000 0.12105 0.12107 -1.84775 X5 2.00654 -0.01524 0.00000 -0.01880 -0.01008 1.99645 Y5 1.77848 -0.05231 0.00000 -0.10951 -0.10950 1.66898 Z5 0.85824 -0.02524 0.00000 -0.05278 -0.05276 0.80549 X6 2.00658 -0.01525 0.00000 -0.01878 -0.01006 1.99652 Y6 -1.63236 0.04801 0.00000 0.10050 0.10051 -1.53185 Z6 1.11126 -0.03268 0.00000 -0.06842 -0.06840 1.04287 X7 -1.57501 -0.01706 0.00000 -0.06096 -0.05224 -1.62725 Y7 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 Z7 -0.00007 -0.00002 0.00000 0.00001 0.00002 -0.00005 X8 1.26006 0.09646 0.00000 0.08817 0.09688 1.35694 Y8 -0.00001 0.00001 0.00000 0.00003 0.00004 0.00003 Z8 -0.00008 0.00008 0.00000 0.00008 0.00010 0.00002 Item Value Threshold Converged? Maximum Force 0.096464 0.000450 NO RMS Force 0.034754 0.000300 NO Maximum Displacement 0.121073 0.001800 NO RMS Displacement 0.061045 0.001200 NO Predicted change in Energy=-3.450828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-135|Freq|RB3LYP|6-31G(d,p)|B1H6N1|BR516|10- May-2018|0||# freq b3lyp/6-31g(d,p) geom=connectivity pop=full||NH3BH3 frequency||0,1|H,-1.228567,0.077245,1.042038|H,-1.228798,0.863817,-0. 587849|H,-1.22885,-0.941018,-0.454091|H,1.06229,-0.077299,-1.041858|H, 1.061814,0.941132,0.454162|H,1.061839,-0.863808,0.588055|B,-0.833457,- 0.000009,-0.000035|N,0.666793,-0.000004,-0.000041||Version=EM64W-G09Re vD.01|State=1-A|HF=-83.1836752|RMSD=6.493e-009|RMSF=3.475e-002|ZeroPoi nt=0.068705|Thermal=0.0723892|Dipole=2.2262909,0.0000056,0.0001374|Dip oleDeriv=-0.1812121,0.0024803,0.0331661,0.0078046,-0.0510303,-0.023909 6,0.1051564,-0.0239099,-0.3717052,-0.1812244,0.0275416,-0.0187403,0.08 72204,-0.2708431,0.1507574,-0.0593507,0.1507462,-0.1518633,-0.1811849, -0.0300278,-0.0145188,-0.0950074,-0.3121968,-0.1268832,-0.0458691,-0.1 268831,-0.1104437,0.1122472,0.0059318,0.0800348,0.0069288,0.1903351,-0 .004527,0.093125,-0.0044825,0.1300333,0.1123984,-0.0722423,-0.0348707, -0.0840138,0.1412433,-0.0238776,-0.0405373,-0.0238546,0.179153,0.11236 64,0.066311,-0.0451234,0.0771509,0.1490091,0.0283792,-0.0524764,0.0283 481,0.1713518,0.4260944,0.0000015,0.0000736,-0.0000147,0.1914858,0.000 0262,0.0000967,0.0000298,0.1914164,-0.219485,0.0000039,-0.0000214,-0.0 000688,-0.0380032,0.0000345,-0.0001447,0.000006,-0.0379423|Polar=23.87 84932,0.000073,23.7691317,-0.0006129,0.000158,23.7678335|PG=C01 [X(B1H 6N1)]|NImag=0||0.06302646,-0.00802185,0.01492609,-0.10753220,0.0218228 2,0.30753776,0.00467822,-0.00694999,0.00387580,0.06316157,-0.00129043, 0.00352308,-0.00105102,-0.08922925,0.21546900,-0.00785545,0.01948937,- 0.01112714,0.06071084,-0.13754199,0.10690351,0.00468492,0.00744109,0.0 0280888,0.00468752,0.00683530,0.00408134,0.06317395,0.00011602,0.00051 759,-0.00068305,-0.00615136,-0.01544589,-0.00853726,0.09716864,0.25320 494,-0.00796609,-0.02122595,-0.00812605,0.00503957,0.01200386,0.007844 39,0.04693546,0.11582075,0.06919060,-0.00743062,-0.00014854,-0.0019771 7,0.00190939,0.00037107,-0.00161337,0.00184086,-0.00062355,-0.00149776 ,0.08413373,0.00010064,0.00180554,0.00009749,-0.00003437,-0.00040237,0 .00001465,-0.00015230,-0.00032048,0.00012036,-0.00376534,0.07453514,0. 00136160,0.00009908,0.00312843,-0.00115622,-0.00038438,0.00053012,-0.0 0114668,0.00051478,0.00045678,-0.05026511,0.01002289,0.20891890,0.0018 4061,0.00118062,0.00112569,0.00189690,0.00162488,0.00024363,-0.0074294 7,0.00178705,0.00086269,0.00212582,0.01118273,0.00454027,0.08423961,0. 00100640,0.00013793,0.00069629,0.00105930,0.00053093,-0.00002544,-0.00 122914,0.00288234,0.00052402,-0.00012143,-0.00021598,0.00076194,0.0452 7064,0.18383406,0.00057302,0.00029895,-0.00000227,0.00046069,0.0003820 4,-0.00039333,-0.00059301,0.00052315,0.00205086,-0.01206291,-0.0243112 9,-0.00950224,0.02189110,0.05316418,0.09945918,0.00191476,-0.00102766, 0.00128321,-0.00742792,-0.00164218,0.00111773,0.00189951,-0.00157609,0 .00048299,0.00211155,-0.01039547,0.00613411,0.00211267,-0.00950260,0.0 0741094,0.08429774,-0.00093314,-0.00001059,-0.00069568,0.00112777,0.00 271214,-0.00062283,-0.00098088,0.00045697,-0.00010541,-0.00166316,0.00 301694,-0.00263173,0.01050352,-0.01736093,0.01440203,-0.04161169,0.166 54142,0.00067580,-0.00029064,0.00014518,-0.00076722,-0.00062261,0.0022 2115,0.00061457,-0.00051343,-0.00032282,-0.01194850,0.02243459,-0.0127 2799,0.00593099,-0.01067284,0.00766302,0.02830776,-0.06309978,0.116796 87,-0.05387089,0.00765158,0.10226020,-0.05407722,0.08486487,-0.0577324 8,-0.05406290,-0.09240271,-0.04465171,-0.00977886,0.00040594,0.0053578 4,-0.00973046,-0.00482529,-0.00234441,-0.00977745,0.00443500,-0.003014 95,0.40265670,0.00679760,-0.01968050,-0.02035013,0.07555493,-0.2066111 0,0.12822145,-0.08227141,-0.24179872,-0.10796703,0.00224267,0.00037996 ,-0.00015551,-0.02712725,-0.00140906,-0.00088111,0.02491874,-0.0011294 5,0.00103523,-0.00013528,0.52086252,0.09100766,-0.02034730,-0.29243412 ,-0.05140403,0.12821139,-0.10541530,-0.03974663,-0.10796034,-0.0702641 0,0.03010777,-0.00016854,-0.00182265,-0.01310456,-0.00087216,-0.000032 02,-0.01695429,0.00103087,-0.00031805,0.00021721,0.00010189,0.52086233 ,-0.01484345,-0.00012526,-0.00184442,-0.01482846,-0.00153427,0.0010477 5,-0.01479438,0.00168199,0.00079484,-0.07491186,0.00265817,0.03517419, -0.07505568,-0.03165788,-0.01533544,-0.07513085,0.02912258,-0.01979845 ,-0.21135892,0.00002000,-0.00012313,0.48092360,0.00222476,-0.00121915, 0.00016327,0.02462296,0.00022420,-0.00099795,-0.02681131,0.00050324,0. 00082941,0.00370828,-0.07879875,-0.00822706,-0.04442220,-0.16839930,-0 .04357796,0.04083694,-0.15422650,0.05172949,0.00000590,-0.05061366,0.0 0000418,-0.00016533,0.45252992,0.02973567,0.00015368,0.00087822,-0.016 75944,-0.00099729,-0.00056340,-0.01295395,0.00083540,-0.00082964,0.049 25704,-0.00821016,-0.18898135,-0.02148982,-0.04357599,-0.09924319,-0.0 2778245,0.05172254,-0.11345734,-0.00009171,-0.00000479,-0.05057609,0.0 0008466,0.00007662,0.45277280||0.01121240,-0.00386952,-0.05216191,0.01 120232,-0.04323568,0.02942475,0.01121638,0.04710534,0.02272931,0.01527 804,-0.00428547,-0.05784798,0.01524407,0.05230738,0.02523757,0.0152529 7,-0.04800786,0.03267989,0.01705831,-0.00000641,0.00001629,-0.09646449 ,-0.00000778,-0.00007792|||@ KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 16:46:48 2018.