Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567409/Gau-7762.inp" -scrdir="/scratch/webmo-5066/567409/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 7763. 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: EM64L-G09RevD.01 24-Apr-2013 25-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------- #N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=16,6=1,11=2,16=1,24=10,25=1,30=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ---------- 3. H4B(-1) ---------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.23316 B2 1.23316 B3 1.23316 B4 1.23316 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.233161 3 1 0 1.162636 0.000000 -0.411054 4 1 0 -0.581318 -1.006872 -0.411054 5 1 0 -0.581318 1.006872 -0.411054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.233161 0.000000 3 H 1.233161 2.013744 0.000000 4 H 1.233161 2.013744 2.013744 0.000000 5 H 1.233161 2.013744 2.013744 2.013744 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.711966 0.711966 0.711966 3 1 0 -0.711966 -0.711966 0.711966 4 1 0 -0.711966 0.711966 -0.711966 5 1 0 0.711966 -0.711966 -0.711966 --------------------------------------------------------------------- Rotational constants (GHZ): 123.6583783 123.6583783 123.6583783 Standard basis: CC-pVTZ (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 7 1.00 0.000000000000 0.5473000000D+04 0.5654275668D-03 0.8209000000D+03 0.4371587202D-02 0.1868000000D+03 0.2236049216D-01 0.5283000000D+02 0.8601699214D-01 0.1708000000D+02 0.2429491111D+00 0.5999000000D+01 0.4427354750D+00 0.2208000000D+01 0.3467949539D+00 S 6 1.00 0.000000000000 0.1868000000D+03 -0.7958830038D-04 0.5283000000D+02 -0.1087047857D-02 0.1708000000D+02 -0.9720634434D-02 0.5999000000D+01 -0.5597676189D-01 0.2208000000D+01 -0.1745418681D+00 0.2415000000D+00 0.1072782806D+01 S 1 1.00 0.000000000000 0.5879000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.8610000000D-01 0.1000000000D+01 P 3 1.00 0.000000000000 0.1205000000D+02 0.3892688567D-01 0.2613000000D+01 0.2370866334D+00 0.7475000000D+00 0.8227970898D+00 P 1 1.00 0.000000000000 0.2385000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7698000000D-01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6610000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1990000000D+00 0.1000000000D+01 F 1 1.00 0.000000000000 0.4900000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3387000000D+02 0.2549486323D-01 0.5095000000D+01 0.1903627659D+00 0.1159000000D+01 0.8521620222D+00 S 1 1.00 0.000000000000 0.3258000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1407000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3880000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1057000000D+01 0.1000000000D+01 **** There are 26 symmetry adapted cartesian basis functions of A symmetry. There are 23 symmetry adapted cartesian basis functions of B1 symmetry. There are 23 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted cartesian basis functions of B3 symmetry. There are 23 symmetry adapted basis functions of A symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of B3 symmetry. 86 basis functions, 120 primitive gaussians, 95 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1591457570 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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= 86 RedAO= T EigKep= 2.01D-03 NBF= 23 21 21 21 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 23 21 21 21 ExpMin= 7.70D-02 ExpMax= 5.47D+03 ExpMxC= 1.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=9032308. 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(RM062X) = -27.2385417993 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.72330 -0.32830 -0.11214 -0.11214 -0.11214 Alpha virt. eigenvalues -- 0.33169 0.34611 0.34611 0.34611 0.42651 Alpha virt. eigenvalues -- 0.42651 0.42651 0.61844 0.64432 0.64432 Alpha virt. eigenvalues -- 0.67519 0.67519 0.67519 0.80041 0.95636 Alpha virt. eigenvalues -- 0.95636 0.95636 1.08647 1.08647 1.08647 Alpha virt. eigenvalues -- 1.21905 1.21905 1.21905 1.52887 1.52887 Alpha virt. eigenvalues -- 1.52887 1.54004 1.54004 1.76364 1.76364 Alpha virt. eigenvalues -- 1.76364 1.77426 1.98497 2.09572 2.09572 Alpha virt. eigenvalues -- 2.25998 2.25998 2.25998 2.36990 2.36990 Alpha virt. eigenvalues -- 2.36990 2.81764 2.81764 2.81764 3.03648 Alpha virt. eigenvalues -- 3.03648 3.03648 3.31810 3.47083 3.47083 Alpha virt. eigenvalues -- 3.47083 3.48983 3.48983 3.89093 3.89093 Alpha virt. eigenvalues -- 3.89093 4.10712 4.10712 4.10712 4.16221 Alpha virt. eigenvalues -- 4.16221 4.16221 4.26437 4.28088 4.28088 Alpha virt. eigenvalues -- 4.41058 4.41058 4.41058 4.66638 4.66638 Alpha virt. eigenvalues -- 4.66638 4.82594 4.82594 4.87108 4.95797 Alpha virt. eigenvalues -- 4.95797 4.95797 5.19497 5.19497 5.19497 Alpha virt. eigenvalues -- 11.92866 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -6.72330 -0.32830 -0.11214 -0.11214 -0.11214 1 1 B 1S 0.98044 -0.16527 0.00000 0.00000 0.00000 2 2S 0.02158 0.37559 0.00000 0.00000 0.00000 3 3S 0.04739 0.06647 0.00000 0.00000 0.00000 4 4S 0.02255 0.08362 0.00000 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.00000 0.20664 6 5PY 0.00000 0.00000 0.00000 0.20664 0.00000 7 5PZ 0.00000 0.00000 0.20664 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 0.00000 0.22068 9 6PY 0.00000 0.00000 0.00000 0.22068 0.00000 10 6PZ 0.00000 0.00000 0.22068 0.00000 0.00000 11 7PX 0.00000 0.00000 0.00000 0.00000 0.11972 12 7PY 0.00000 0.00000 0.00000 0.11972 0.00000 13 7PZ 0.00000 0.00000 0.11972 0.00000 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 0.00000 0.01805 0.00000 16 8D-1 0.00000 0.00000 0.00000 0.00000 0.01805 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.01805 0.00000 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.00000 0.02278 0.00000 21 9D-1 0.00000 0.00000 0.00000 0.00000 0.02278 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.02278 0.00000 0.00000 24 10F 0 0.00000 0.00000 -0.00247 0.00000 0.00000 25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00151 26 10F-1 0.00000 0.00000 0.00000 0.00151 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 0.00468 0.00635 0.00000 0.00000 0.00000 29 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00195 30 10F-3 0.00000 0.00000 0.00000 0.00195 0.00000 31 2 H 1S 0.00072 0.08665 0.10178 0.10178 0.10178 32 2S -0.01185 0.09731 0.14281 0.14281 0.14281 33 3S -0.00541 0.07686 0.15680 0.15680 0.15680 34 4PX 0.00032 -0.00433 -0.00419 -0.00419 -0.00154 35 4PY 0.00032 -0.00433 -0.00419 -0.00154 -0.00419 36 4PZ 0.00032 -0.00433 -0.00154 -0.00419 -0.00419 37 5PX 0.00431 0.00178 -0.00363 -0.00363 0.00526 38 5PY 0.00431 0.00178 -0.00363 0.00526 -0.00363 39 5PZ 0.00431 0.00178 0.00526 -0.00363 -0.00363 40 6D 0 0.00000 0.00000 -0.00053 0.00027 0.00027 41 6D+1 -0.00093 0.00110 0.00104 0.00167 0.00104 42 6D-1 -0.00093 0.00110 0.00104 0.00104 0.00167 43 6D+2 0.00000 0.00000 0.00000 0.00046 -0.00046 44 6D-2 -0.00093 0.00110 0.00167 0.00104 0.00104 45 3 H 1S 0.00072 0.08665 0.10178 -0.10178 -0.10178 46 2S -0.01185 0.09731 0.14281 -0.14281 -0.14281 47 3S -0.00541 0.07686 0.15680 -0.15680 -0.15680 48 4PX -0.00032 0.00433 0.00419 -0.00419 -0.00154 49 4PY -0.00032 0.00433 0.00419 -0.00154 -0.00419 50 4PZ 0.00032 -0.00433 -0.00154 0.00419 0.00419 51 5PX -0.00431 -0.00178 0.00363 -0.00363 0.00526 52 5PY -0.00431 -0.00178 0.00363 0.00526 -0.00363 53 5PZ 0.00431 0.00178 0.00526 0.00363 0.00363 54 6D 0 0.00000 0.00000 -0.00053 -0.00027 -0.00027 55 6D+1 0.00093 -0.00110 -0.00104 0.00167 0.00104 56 6D-1 0.00093 -0.00110 -0.00104 0.00104 0.00167 57 6D+2 0.00000 0.00000 0.00000 -0.00046 0.00046 58 6D-2 -0.00093 0.00110 0.00167 -0.00104 -0.00104 59 4 H 1S 0.00072 0.08665 -0.10178 0.10178 -0.10178 60 2S -0.01185 0.09731 -0.14281 0.14281 -0.14281 61 3S -0.00541 0.07686 -0.15680 0.15680 -0.15680 62 4PX -0.00032 0.00433 -0.00419 0.00419 -0.00154 63 4PY 0.00032 -0.00433 0.00419 -0.00154 0.00419 64 4PZ -0.00032 0.00433 -0.00154 0.00419 -0.00419 65 5PX -0.00431 -0.00178 -0.00363 0.00363 0.00526 66 5PY 0.00431 0.00178 0.00363 0.00526 0.00363 67 5PZ -0.00431 -0.00178 0.00526 0.00363 -0.00363 68 6D 0 0.00000 0.00000 0.00053 0.00027 -0.00027 69 6D+1 -0.00093 0.00110 -0.00104 0.00167 -0.00104 70 6D-1 0.00093 -0.00110 0.00104 -0.00104 0.00167 71 6D+2 0.00000 0.00000 0.00000 0.00046 0.00046 72 6D-2 0.00093 -0.00110 0.00167 -0.00104 0.00104 73 5 H 1S 0.00072 0.08665 -0.10178 -0.10178 0.10178 74 2S -0.01185 0.09731 -0.14281 -0.14281 0.14281 75 3S -0.00541 0.07686 -0.15680 -0.15680 0.15680 76 4PX 0.00032 -0.00433 0.00419 0.00419 -0.00154 77 4PY -0.00032 0.00433 -0.00419 -0.00154 0.00419 78 4PZ -0.00032 0.00433 -0.00154 -0.00419 0.00419 79 5PX 0.00431 0.00178 0.00363 0.00363 0.00526 80 5PY -0.00431 -0.00178 -0.00363 0.00526 0.00363 81 5PZ -0.00431 -0.00178 0.00526 -0.00363 0.00363 82 6D 0 0.00000 0.00000 0.00053 -0.00027 0.00027 83 6D+1 0.00093 -0.00110 0.00104 0.00167 -0.00104 84 6D-1 -0.00093 0.00110 -0.00104 -0.00104 0.00167 85 6D+2 0.00000 0.00000 0.00000 -0.00046 -0.00046 86 6D-2 0.00093 -0.00110 0.00167 0.00104 -0.00104 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.33169 0.34611 0.34611 0.34611 0.42651 1 1 B 1S -0.10062 0.00000 0.00000 0.00000 0.00000 2 2S 0.31423 0.00000 0.00000 0.00000 0.00000 3 3S 0.06510 0.00000 0.00000 0.00000 0.00000 4 4S 5.52849 0.00000 0.00000 0.00000 0.00000 5 5PX 0.00000 0.03395 0.00000 0.00000 0.18655 6 5PY 0.00000 0.00000 0.03395 0.00000 0.00000 7 5PZ 0.00000 0.00000 0.00000 0.03395 0.00000 8 6PX 0.00000 0.28025 0.00000 0.00000 1.16752 9 6PY 0.00000 0.00000 0.28025 0.00000 0.00000 10 6PZ 0.00000 0.00000 0.00000 0.28025 0.00000 11 7PX 0.00000 2.70817 0.00000 0.00000 0.04733 12 7PY 0.00000 0.00000 2.70817 0.00000 0.00000 13 7PZ 0.00000 0.00000 0.00000 2.70817 0.00000 14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 8D+1 0.00000 0.00000 -0.01548 0.00000 0.00000 16 8D-1 0.00000 -0.01548 0.00000 0.00000 0.06926 17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 8D-2 0.00000 0.00000 0.00000 -0.01548 0.00000 19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000 20 9D+1 0.00000 0.00000 0.33890 0.00000 0.00000 21 9D-1 0.00000 0.33890 0.00000 0.00000 0.18214 22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000 23 9D-2 0.00000 0.00000 0.00000 0.33890 0.00000 24 10F 0 0.00000 0.00000 0.00000 -0.02909 0.00000 25 10F+1 0.00000 0.01781 0.00000 0.00000 0.01079 26 10F-1 0.00000 0.00000 0.01781 0.00000 0.00000 27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000 28 10F-2 -0.01698 0.00000 0.00000 0.00000 0.00000 29 10F+3 0.00000 -0.02300 0.00000 0.00000 -0.01393 30 10F-3 0.00000 0.00000 0.02300 0.00000 0.00000 31 2 H 1S -0.00052 -0.03530 -0.03530 -0.03530 0.02481 32 2S 0.14240 -0.21890 -0.21890 -0.21890 0.00319 33 3S -2.03243 -1.68469 -1.68469 -1.68469 -1.06952 34 4PX -0.01218 0.00203 -0.00695 -0.00695 -0.01108 35 4PY -0.01218 -0.00695 0.00203 -0.00695 -0.00944 36 4PZ -0.01218 -0.00695 -0.00695 0.00203 -0.00944 37 5PX 0.03875 0.05713 0.05098 0.05098 0.10022 38 5PY 0.03875 0.05098 0.05713 0.05098 0.09269 39 5PZ 0.03875 0.05098 0.05098 0.05713 0.09269 40 6D 0 0.00000 0.00143 0.00143 -0.00286 -0.00158 41 6D+1 -0.00102 -0.00187 -0.00333 -0.00187 -0.00823 42 6D-1 -0.00102 -0.00333 -0.00187 -0.00187 -0.01263 43 6D+2 0.00000 -0.00248 0.00248 0.00000 0.00274 44 6D-2 -0.00102 -0.00187 -0.00187 -0.00333 -0.00823 45 3 H 1S -0.00052 0.03530 0.03530 -0.03530 -0.02481 46 2S 0.14240 0.21890 0.21890 -0.21890 -0.00319 47 3S -2.03243 1.68469 1.68469 -1.68469 1.06952 48 4PX 0.01218 0.00203 -0.00695 0.00695 -0.01108 49 4PY 0.01218 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77 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PX 0.00000 0.00000 0.00000 0.00002 0.00015 80 5PY 0.00000 0.00000 0.00000 0.00002 0.00015 81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 3S 0.15938 62 4PX 0.00000 0.00011 63 4PY 0.00000 0.00000 0.00011 64 4PZ 0.00000 0.00000 0.00000 0.00011 65 5PX 0.00000 0.00002 0.00000 0.00000 0.00015 66 5PY 0.00000 0.00000 0.00002 0.00000 0.00000 67 5PZ 0.00000 0.00000 0.00000 0.00002 0.00000 68 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 H 1S -0.00176 0.00000 0.00000 0.00000 0.00002 74 2S -0.00756 0.00001 0.00001 0.00000 0.00015 75 3S -0.01773 0.00001 0.00001 0.00000 0.00023 76 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 77 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PX 0.00023 0.00000 0.00000 0.00000 0.00000 80 5PY 0.00023 0.00000 0.00000 0.00000 0.00002 81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D 0 0.00001 0.00000 0.00000 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 5PY 0.00015 67 5PZ 0.00000 0.00015 68 6D 0 0.00000 0.00000 0.00000 69 6D+1 0.00000 0.00000 0.00000 0.00001 70 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001 71 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 72 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 73 5 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000 74 2S 0.00015 0.00000 0.00001 0.00000 0.00000 75 3S 0.00023 0.00000 0.00001 0.00000 0.00000 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PX 0.00002 0.00000 0.00000 0.00000 0.00000 80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 6D+2 0.00000 72 6D-2 0.00000 0.00001 73 5 H 1S 0.00000 0.00000 0.07718 74 2S 0.00000 0.00000 0.07350 0.14159 75 3S 0.00000 0.00000 0.04074 0.11789 0.15938 76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 79 5PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 4PX 0.00011 77 4PY 0.00000 0.00011 78 4PZ 0.00000 0.00000 0.00011 79 5PX 0.00002 0.00000 0.00000 0.00015 80 5PY 0.00000 0.00002 0.00000 0.00000 0.00015 81 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000 82 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000 84 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 5PZ 0.00015 82 6D 0 0.00000 0.00000 83 6D+1 0.00000 0.00000 0.00001 84 6D-1 0.00000 0.00000 0.00000 0.00001 85 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 86 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000 86 86 6D-2 0.00001 Gross orbital populations: 1 1 1 B 1S 1.96665 2 2S 0.69999 3 3S 0.12860 4 4S 0.16095 5 5PX 0.23108 6 5PY 0.23108 7 5PZ 0.23108 8 6PX 0.39051 9 6PY 0.39051 10 6PZ 0.39051 11 7PX 0.18309 12 7PY 0.18309 13 7PZ 0.18309 14 8D 0 0.00000 15 8D+1 0.00733 16 8D-1 0.00733 17 8D+2 0.00000 18 8D-2 0.00733 19 9D 0 0.00000 20 9D+1 0.01547 21 9D-1 0.01547 22 9D+2 0.00000 23 9D-2 0.01547 24 10F 0 0.00054 25 10F+1 0.00020 26 10F-1 0.00020 27 10F+2 0.00000 28 10F-2 0.00224 29 10F+3 0.00034 30 10F-3 0.00034 31 2 H 1S 0.26209 32 2S 0.48035 33 3S 0.38732 34 4PX 0.00128 35 4PY 0.00128 36 4PZ 0.00128 37 5PX 0.00171 38 5PY 0.00171 39 5PZ 0.00171 40 6D 0 0.00009 41 6D+1 0.00017 42 6D-1 0.00017 43 6D+2 0.00009 44 6D-2 0.00017 45 3 H 1S 0.26209 46 2S 0.48035 47 3S 0.38732 48 4PX 0.00128 49 4PY 0.00128 50 4PZ 0.00128 51 5PX 0.00171 52 5PY 0.00171 53 5PZ 0.00171 54 6D 0 0.00009 55 6D+1 0.00017 56 6D-1 0.00017 57 6D+2 0.00009 58 6D-2 0.00017 59 4 H 1S 0.26209 60 2S 0.48035 61 3S 0.38732 62 4PX 0.00128 63 4PY 0.00128 64 4PZ 0.00128 65 5PX 0.00171 66 5PY 0.00171 67 5PZ 0.00171 68 6D 0 0.00009 69 6D+1 0.00017 70 6D-1 0.00017 71 6D+2 0.00009 72 6D-2 0.00017 73 5 H 1S 0.26209 74 2S 0.48035 75 3S 0.38732 76 4PX 0.00128 77 4PY 0.00128 78 4PZ 0.00128 79 5PX 0.00171 80 5PY 0.00171 81 5PZ 0.00171 82 6D 0 0.00009 83 6D+1 0.00017 84 6D-1 0.00017 85 6D+2 0.00009 86 6D-2 0.00017 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.813053 0.407344 0.407344 0.407344 0.407344 2 H 0.407344 0.843359 -0.037104 -0.037104 -0.037104 3 H 0.407344 -0.037104 0.843359 -0.037104 -0.037104 4 H 0.407344 -0.037104 -0.037104 0.843359 -0.037104 5 H 0.407344 -0.037104 -0.037104 -0.037104 0.843359 Mulliken charges: 1 1 B -0.442431 2 H -0.139392 3 H -0.139392 4 H -0.139392 5 H -0.139392 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 55.8293 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.2919 YY= -15.2919 ZZ= -15.2919 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.6299 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.1838 YYYY= -41.1838 ZZZZ= -41.1838 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.1568 XXZZ= -14.1568 YYZZ= -14.1568 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.015914575703D+01 E-N=-8.481066343830D+01 KE= 2.702122039260D+01 Symmetry A KE= 2.323291605258D+01 Symmetry B1 KE= 1.262768113339D+00 Symmetry B2 KE= 1.262768113339D+00 Symmetry B3 KE= 1.262768113339D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.723297 10.855479 2 (A1)--O -0.328298 0.760979 3 (T2)--O -0.112145 0.631384 4 (T2)--O -0.112145 0.631384 5 (T2)--O -0.112145 0.631384 6 (A1)--V 0.331689 0.476953 7 (T2)--V 0.346113 0.294628 8 (T2)--V 0.346113 0.294628 9 (T2)--V 0.346113 0.294628 10 (T2)--V 0.426507 0.579440 11 (T2)--V 0.426507 0.579440 12 (T2)--V 0.426507 0.579440 13 (A1)--V 0.618438 0.636217 14 (E)--V 0.644318 0.674578 15 (E)--V 0.644318 0.674578 16 (T2)--V 0.675195 0.944160 17 (T2)--V 0.675195 0.944160 18 (T2)--V 0.675195 0.944160 19 (A1)--V 0.800414 1.578000 20 (T2)--V 0.956363 1.153242 21 (T2)--V 0.956363 1.153242 22 (T2)--V 0.956363 1.153242 23 (T1)--V 1.086467 1.141752 24 (T1)--V 1.086467 1.141752 25 (T1)--V 1.086467 1.141752 26 (T2)--V 1.219047 1.508026 27 (T2)--V 1.219047 1.508026 28 (T2)--V 1.219047 1.508026 29 (T2)--V 1.528871 1.791725 30 (T2)--V 1.528871 1.791725 31 (T2)--V 1.528871 1.791725 32 (E)--V 1.540044 1.588345 33 (E)--V 1.540044 1.588345 34 (T2)--V 1.763635 2.940074 35 (T2)--V 1.763635 2.940074 36 (T2)--V 1.763635 2.940074 37 (A1)--V 1.774258 2.643604 38 (A1)--V 1.984967 3.347142 39 (E)--V 2.095717 2.623977 40 (E)--V 2.095717 2.623977 41 (T2)--V 2.259976 2.692598 42 (T2)--V 2.259976 2.692598 43 (T2)--V 2.259976 2.692598 44 (T1)--V 2.369899 2.627757 45 (T1)--V 2.369899 2.627757 46 (T1)--V 2.369899 2.627757 47 (T2)--V 2.817635 3.360928 48 (T2)--V 2.817635 3.360928 49 (T2)--V 2.817635 3.360928 50 (T2)--V 3.036477 4.068729 51 (T2)--V 3.036477 4.068729 52 (T2)--V 3.036477 4.068729 53 (A1)--V 3.318097 4.343939 54 (T1)--V 3.470832 3.813077 55 (T1)--V 3.470832 3.813077 56 (T1)--V 3.470832 3.813077 57 (E)--V 3.489828 3.813230 58 (E)--V 3.489828 3.813230 59 (T2)--V 3.890927 4.380539 60 (T2)--V 3.890927 4.380539 61 (T2)--V 3.890927 4.380539 62 (T1)--V 4.107120 4.636208 63 (T1)--V 4.107120 4.636208 64 (T1)--V 4.107120 4.636208 65 (T2)--V 4.162215 4.693678 66 (T2)--V 4.162215 4.693678 67 (T2)--V 4.162215 4.693678 68 (A1)--V 4.264369 5.738406 69 (E)--V 4.280879 4.902316 70 (E)--V 4.280879 4.902316 71 (T2)--V 4.410585 4.932706 72 (T2)--V 4.410585 4.932706 73 (T2)--V 4.410585 4.932706 74 (T1)--V 4.666376 5.121703 75 (T1)--V 4.666376 5.121703 76 (T1)--V 4.666376 5.121703 77 (E)--V 4.825945 5.348227 78 (E)--V 4.825945 5.348227 79 (A1)--V 4.871085 6.105850 80 (T2)--V 4.957967 6.121443 81 (T2)--V 4.957967 6.121443 82 (T2)--V 4.957967 6.121443 83 (T2)--V 5.194965 6.068720 84 (T2)--V 5.194965 6.068720 85 (T2)--V 5.194965 6.068720 86 (A1)--V 11.928662 26.815440 Total kinetic energy from orbitals= 2.702122039260D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: 3. H4B(-1) Storage needed: 22616 in NPA, 29897 in NBO ( 33554257 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99966 -6.62968 2 B 1 S Val( 2S) 0.88926 0.22021 3 B 1 S Ryd( 3S) 0.00000 0.96641 4 B 1 S Ryd( 4S) 0.00000 3.96245 5 B 1 px Val( 2p) 0.94211 0.26579 6 B 1 px Ryd( 4p) 0.00000 1.09837 7 B 1 px Ryd( 3p) 0.00000 1.09536 8 B 1 py Val( 2p) 0.94211 0.26579 9 B 1 py Ryd( 4p) 0.00000 1.09837 10 B 1 py Ryd( 3p) 0.00000 1.09536 11 B 1 pz Val( 2p) 0.94211 0.26579 12 B 1 pz Ryd( 4p) 0.00000 1.09837 13 B 1 pz Ryd( 3p) 0.00000 1.09536 14 B 1 dxy Ryd( 4d) 0.00055 2.83919 15 B 1 dxy Ryd( 3d) 0.00000 1.24416 16 B 1 dxz Ryd( 4d) 0.00055 2.83919 17 B 1 dxz Ryd( 3d) 0.00000 1.24416 18 B 1 dyz Ryd( 4d) 0.00055 2.83919 19 B 1 dyz Ryd( 3d) 0.00000 1.24416 20 B 1 dx2y2 Ryd( 4d) 0.00000 2.59982 21 B 1 dx2y2 Ryd( 3d) 0.00000 1.24284 22 B 1 dz2 Ryd( 4d) 0.00000 2.59982 23 B 1 dz2 Ryd( 3d) 0.00000 1.24284 24 B 1 f(0) Ryd( 4f) 0.00002 2.68046 25 B 1 f(C1) Ryd( 4f) 0.00001 2.65492 26 B 1 f(S1) Ryd( 4f) 0.00001 2.65492 27 B 1 f(C2) Ryd( 4f) 0.00000 2.63960 28 B 1 f(S2) Ryd( 4f) 0.00023 3.80149 29 B 1 f(C3) Ryd( 4f) 0.00001 2.66514 30 B 1 f(S3) Ryd( 4f) 0.00001 2.66514 31 H 2 S Val( 1S) 1.06950 0.19377 32 H 2 S Ryd( 2S) 0.00029 0.79865 33 H 2 S Ryd( 3S) 0.00004 2.71842 34 H 2 px Ryd( 3p) 0.00023 3.50955 35 H 2 px Ryd( 2p) 0.00000 2.94817 36 H 2 py Ryd( 3p) 0.00023 3.50955 37 H 2 py Ryd( 2p) 0.00000 2.94817 38 H 2 pz Ryd( 3p) 0.00023 3.50955 39 H 2 pz Ryd( 2p) 0.00000 2.94817 40 H 2 dxy Ryd( 3d) 0.00005 3.92530 41 H 2 dxz Ryd( 3d) 0.00005 3.92530 42 H 2 dyz Ryd( 3d) 0.00005 3.92530 43 H 2 dx2y2 Ryd( 3d) 0.00002 3.90803 44 H 2 dz2 Ryd( 3d) 0.00002 3.90803 45 H 3 S Val( 1S) 1.06950 0.19377 46 H 3 S Ryd( 2S) 0.00029 0.79865 47 H 3 S Ryd( 3S) 0.00004 2.71842 48 H 3 px Ryd( 3p) 0.00023 3.50955 49 H 3 px Ryd( 2p) 0.00000 2.94817 50 H 3 py Ryd( 3p) 0.00023 3.50955 51 H 3 py Ryd( 2p) 0.00000 2.94817 52 H 3 pz Ryd( 3p) 0.00023 3.50955 53 H 3 pz Ryd( 2p) 0.00000 2.94817 54 H 3 dxy Ryd( 3d) 0.00005 3.92530 55 H 3 dxz Ryd( 3d) 0.00005 3.92530 56 H 3 dyz Ryd( 3d) 0.00005 3.92530 57 H 3 dx2y2 Ryd( 3d) 0.00002 3.90803 58 H 3 dz2 Ryd( 3d) 0.00002 3.90803 59 H 4 S Val( 1S) 1.06950 0.19377 60 H 4 S Ryd( 2S) 0.00029 0.79865 61 H 4 S Ryd( 3S) 0.00004 2.71842 62 H 4 px Ryd( 3p) 0.00023 3.50955 63 H 4 px Ryd( 2p) 0.00000 2.94817 64 H 4 py Ryd( 3p) 0.00023 3.50955 65 H 4 py Ryd( 2p) 0.00000 2.94817 66 H 4 pz Ryd( 3p) 0.00023 3.50955 67 H 4 pz Ryd( 2p) 0.00000 2.94817 68 H 4 dxy Ryd( 3d) 0.00005 3.92530 69 H 4 dxz Ryd( 3d) 0.00005 3.92530 70 H 4 dyz Ryd( 3d) 0.00005 3.92530 71 H 4 dx2y2 Ryd( 3d) 0.00002 3.90803 72 H 4 dz2 Ryd( 3d) 0.00002 3.90803 73 H 5 S Val( 1S) 1.06950 0.19377 74 H 5 S Ryd( 2S) 0.00029 0.79865 75 H 5 S Ryd( 3S) 0.00004 2.71842 76 H 5 px Ryd( 3p) 0.00023 3.50955 77 H 5 px Ryd( 2p) 0.00000 2.94817 78 H 5 py Ryd( 3p) 0.00023 3.50955 79 H 5 py Ryd( 2p) 0.00000 2.94817 80 H 5 pz Ryd( 3p) 0.00023 3.50955 81 H 5 pz Ryd( 2p) 0.00000 2.94817 82 H 5 dxy Ryd( 3d) 0.00005 3.92530 83 H 5 dxz Ryd( 3d) 0.00005 3.92530 84 H 5 dyz Ryd( 3d) 0.00005 3.92530 85 H 5 dx2y2 Ryd( 3d) 0.00002 3.90803 86 H 5 dz2 Ryd( 3d) 0.00002 3.90803 WARNING: Population inversion found on atom B 1 Population inversion found on atom H 2 Population inversion found on atom H 3 Population inversion found on atom H 4 Population inversion found on atom H 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.71720 1.99966 3.71559 0.00195 5.71720 H 2 -0.07070 0.00000 1.06950 0.00121 1.07070 H 3 -0.07070 0.00000 1.06950 0.00121 1.07070 H 4 -0.07070 0.00000 1.06950 0.00121 1.07070 H 5 -0.07070 0.00000 1.06950 0.00121 1.07070 ======================================================================= * Total * -1.00000 1.99966 7.99357 0.00677 10.00000 Natural Population -------------------------------------------------------- Core 1.99966 ( 99.9830% of 2) Valence 7.99357 ( 99.9196% of 8) Natural Minimal Basis 9.99323 ( 99.9323% of 10) Natural Rydberg Basis 0.00677 ( 0.0677% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.89)2p( 2.83) H 2 1S( 1.07) H 3 1S( 1.07) H 4 1S( 1.07) H 5 1S( 1.07) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99706 0.00294 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99966 ( 99.983% of 2) Valence Lewis 7.99740 ( 99.967% of 8) ================== ============================ Total Lewis 9.99706 ( 99.971% of 10) ----------------------------------------------------- Valence non-Lewis 0.00106 ( 0.011% of 10) Rydberg non-Lewis 0.00188 ( 0.019% of 10) ================== ============================ Total non-Lewis 0.00294 ( 0.029% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99935) BD ( 1) B 1 - H 2 ( 46.48%) 0.6817* B 1 s( 24.99%)p 3.00( 74.95%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 0.4999 0.0000 0.0000 0.4998 0.0000 0.0000 0.4998 0.0000 0.0000 0.4998 0.0000 0.0000 0.0121 0.0000 0.0121 0.0000 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 -0.0013 -0.0013 0.0000 0.0080 0.0017 -0.0017 ( 53.52%) 0.7316* H 2 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0003 0.0000 -0.0135 0.0005 -0.0135 0.0005 -0.0135 0.0005 0.0069 0.0069 0.0069 0.0000 0.0000 2. (1.99935) BD ( 1) B 1 - H 3 ( 46.48%) 0.6817* B 1 s( 24.99%)p 3.00( 74.95%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 0.4999 0.0000 0.0000 -0.4998 0.0000 0.0000 -0.4998 0.0000 0.0000 0.4998 0.0000 0.0000 0.0121 0.0000 -0.0121 0.0000 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0013 0.0013 0.0000 0.0080 -0.0017 0.0017 ( 53.52%) 0.7316* H 3 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0003 0.0000 0.0135 -0.0005 0.0135 -0.0005 -0.0135 0.0005 0.0069 -0.0069 -0.0069 0.0000 0.0000 3. (1.99935) BD ( 1) B 1 - H 4 ( 46.48%) 0.6817* B 1 s( 24.99%)p 3.00( 74.95%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 0.4999 0.0000 0.0000 -0.4998 0.0000 0.0000 0.4998 0.0000 0.0000 -0.4998 0.0000 0.0000 -0.0121 0.0000 0.0121 0.0000 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0013 -0.0013 0.0000 0.0080 -0.0017 -0.0017 ( 53.52%) 0.7316* H 4 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0003 0.0000 0.0135 -0.0005 -0.0135 0.0005 0.0135 -0.0005 -0.0069 0.0069 -0.0069 0.0000 0.0000 4. (1.99935) BD ( 1) B 1 - H 5 ( 46.48%) 0.6817* B 1 s( 24.99%)p 3.00( 74.95%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 0.4999 0.0000 0.0000 0.4998 0.0000 0.0000 -0.4998 0.0000 0.0000 -0.4998 0.0000 0.0000 -0.0121 0.0000 -0.0121 0.0000 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0013 0.0013 0.0000 0.0080 0.0017 0.0017 ( 53.52%) 0.7316* H 5 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0003 0.0000 -0.0135 0.0005 0.0135 -0.0005 0.0135 -0.0005 -0.0069 -0.0069 0.0069 0.0000 0.0000 5. (1.99966) CR ( 1) B 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) f 0.00( 0.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*(11) B 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 17. (0.00000) RY*(12) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*(13) B 1 s( 0.00%)p 1.00( 0.06%)d99.99( 99.94%) 19. (0.00000) RY*(14) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 21. (0.00000) RY*(16) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(18) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) B 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 25. (0.00000) RY*(20) B 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 26. (0.00000) RY*(21) B 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 27. (0.00000) RY*(22) B 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 28. (0.00000) RY*(23) B 1 s( 0.03%)p 0.00( 0.00%)d 0.00( 0.00%) f99.99( 99.97%) 29. (0.00000) RY*(24) B 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 30. (0.00000) RY*(25) B 1 s( 0.00%)p 0.00( 0.00%)d 0.00( 0.00%) f 1.00(100.00%) 31. (0.00029) RY*( 1) H 2 s( 98.28%)p 0.01( 1.46%)d 0.00( 0.26%) 0.0020 0.9913 -0.0091 0.0591 0.0368 0.0591 0.0368 0.0591 0.0368 0.0296 0.0296 0.0296 0.0000 0.0000 32. (0.00006) RY*( 2) H 2 s( 42.28%)p 1.04( 43.93%)d 0.33( 13.79%) 33. (0.00006) RY*( 3) H 2 s( 18.17%)p 3.22( 58.51%)d 1.28( 23.32%) 34. (0.00006) RY*( 4) H 2 s( 10.84%)p 5.80( 62.94%)d 2.42( 26.21%) 35. (0.00000) RY*( 5) H 2 s( 24.97%)p 3.00( 75.02%)d 0.00( 0.02%) 36. (0.00000) RY*( 6) H 2 s( 1.10%)p89.56( 98.81%)d 0.08( 0.09%) 37. (0.00000) RY*( 7) H 2 s( 1.25%)p79.00( 98.66%)d 0.07( 0.09%) 38. (0.00000) RY*( 8) H 2 s( 1.05%)p93.93( 98.93%)d 0.01( 0.01%) 39. (0.00000) RY*( 9) H 2 s( 0.71%)p 0.30( 0.21%)d99.99( 99.08%) 40. (0.00000) RY*(10) H 2 s( 0.70%)p 0.30( 0.21%)d99.99( 99.09%) 41. (0.00000) RY*(11) H 2 s( 0.69%)p 0.28( 0.19%)d99.99( 99.12%) 42. (0.00000) RY*(12) H 2 s( 0.02%)p99.99( 30.54%)d99.99( 69.45%) 43. (0.00000) RY*(13) H 2 s( 0.01%)p99.99( 30.54%)d99.99( 69.45%) 44. (0.00029) RY*( 1) H 3 s( 98.28%)p 0.01( 1.46%)d 0.00( 0.26%) 0.0020 0.9913 -0.0091 -0.0591 -0.0368 -0.0591 -0.0368 0.0591 0.0368 0.0296 -0.0296 -0.0296 0.0000 0.0000 45. (0.00006) RY*( 2) H 3 s( 42.28%)p 1.04( 43.93%)d 0.33( 13.79%) 46. (0.00006) RY*( 3) H 3 s( 18.17%)p 3.22( 58.51%)d 1.28( 23.32%) 47. (0.00006) RY*( 4) H 3 s( 10.84%)p 5.80( 62.94%)d 2.42( 26.21%) 48. (0.00000) RY*( 5) H 3 s( 24.97%)p 3.00( 75.02%)d 0.00( 0.02%) 49. (0.00000) RY*( 6) H 3 s( 1.10%)p89.56( 98.81%)d 0.08( 0.09%) 50. (0.00000) RY*( 7) H 3 s( 1.25%)p79.00( 98.66%)d 0.07( 0.09%) 51. (0.00000) RY*( 8) H 3 s( 1.05%)p93.93( 98.93%)d 0.01( 0.01%) 52. (0.00000) RY*( 9) H 3 s( 0.71%)p 0.30( 0.21%)d99.99( 99.08%) 53. (0.00000) RY*(10) H 3 s( 0.70%)p 0.30( 0.21%)d99.99( 99.09%) 54. (0.00000) RY*(11) H 3 s( 0.69%)p 0.28( 0.19%)d99.99( 99.12%) 55. (0.00000) RY*(12) H 3 s( 0.02%)p99.99( 30.54%)d99.99( 69.45%) 56. (0.00000) RY*(13) H 3 s( 0.01%)p99.99( 30.54%)d99.99( 69.45%) 57. (0.00029) RY*( 1) H 4 s( 98.28%)p 0.01( 1.46%)d 0.00( 0.26%) 0.0020 0.9913 -0.0091 -0.0591 -0.0368 0.0591 0.0368 -0.0591 -0.0368 -0.0296 0.0296 -0.0296 0.0000 0.0000 58. (0.00006) RY*( 2) H 4 s( 42.28%)p 1.04( 43.93%)d 0.33( 13.79%) 59. (0.00006) RY*( 3) H 4 s( 18.17%)p 3.22( 58.51%)d 1.28( 23.32%) 60. (0.00006) RY*( 4) H 4 s( 10.84%)p 5.80( 62.94%)d 2.42( 26.21%) 61. (0.00000) RY*( 5) H 4 s( 24.97%)p 3.00( 75.02%)d 0.00( 0.02%) 62. (0.00000) RY*( 6) H 4 s( 1.10%)p89.56( 98.81%)d 0.08( 0.09%) 63. (0.00000) RY*( 7) H 4 s( 1.25%)p79.00( 98.66%)d 0.07( 0.09%) 64. (0.00000) RY*( 8) H 4 s( 1.05%)p93.93( 98.93%)d 0.01( 0.01%) 65. (0.00000) RY*( 9) H 4 s( 0.71%)p 0.30( 0.21%)d99.99( 99.08%) 66. (0.00000) RY*(10) H 4 s( 0.70%)p 0.30( 0.21%)d99.99( 99.09%) 67. (0.00000) RY*(11) H 4 s( 0.69%)p 0.28( 0.19%)d99.99( 99.12%) 68. (0.00000) RY*(12) H 4 s( 0.02%)p99.99( 30.54%)d99.99( 69.45%) 69. (0.00000) RY*(13) H 4 s( 0.01%)p99.99( 30.54%)d99.99( 69.45%) 70. (0.00029) RY*( 1) H 5 s( 98.28%)p 0.01( 1.46%)d 0.00( 0.26%) 0.0020 0.9913 -0.0091 0.0591 0.0368 -0.0591 -0.0368 -0.0591 -0.0368 -0.0296 -0.0296 0.0296 0.0000 0.0000 71. (0.00006) RY*( 2) H 5 s( 42.28%)p 1.04( 43.93%)d 0.33( 13.79%) 72. (0.00006) RY*( 3) H 5 s( 18.17%)p 3.22( 58.51%)d 1.28( 23.32%) 73. (0.00006) RY*( 4) H 5 s( 10.84%)p 5.80( 62.94%)d 2.42( 26.21%) 74. (0.00000) RY*( 5) H 5 s( 24.97%)p 3.00( 75.02%)d 0.00( 0.02%) 75. (0.00000) RY*( 6) H 5 s( 1.10%)p89.56( 98.81%)d 0.08( 0.09%) 76. (0.00000) RY*( 7) H 5 s( 1.25%)p79.00( 98.66%)d 0.07( 0.09%) 77. (0.00000) RY*( 8) H 5 s( 1.05%)p93.93( 98.93%)d 0.01( 0.01%) 78. (0.00000) RY*( 9) H 5 s( 0.71%)p 0.30( 0.21%)d99.99( 99.08%) 79. (0.00000) RY*(10) H 5 s( 0.70%)p 0.30( 0.21%)d99.99( 99.09%) 80. (0.00000) RY*(11) H 5 s( 0.69%)p 0.28( 0.19%)d99.99( 99.12%) 81. (0.00000) RY*(12) H 5 s( 0.02%)p99.99( 30.54%)d99.99( 69.45%) 82. (0.00000) RY*(13) H 5 s( 0.01%)p99.99( 30.54%)d99.99( 69.45%) 83. (0.00026) BD*( 1) B 1 - H 2 ( 53.52%) 0.7316* B 1 s( 24.99%)p 3.00( 74.95%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 0.4999 0.0000 0.0000 0.4998 0.0000 0.0000 0.4998 0.0000 0.0000 0.4998 0.0000 0.0000 0.0121 0.0000 0.0121 0.0000 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 -0.0013 -0.0013 0.0000 0.0080 0.0017 -0.0017 ( 46.48%) -0.6817* H 2 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0003 0.0000 -0.0135 0.0005 -0.0135 0.0005 -0.0135 0.0005 0.0069 0.0069 0.0069 0.0000 0.0000 84. (0.00026) BD*( 1) B 1 - H 3 ( 53.52%) 0.7316* B 1 s( 24.99%)p 3.00( 74.95%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 0.4999 0.0000 0.0000 -0.4998 0.0000 0.0000 -0.4998 0.0000 0.0000 0.4998 0.0000 0.0000 0.0121 0.0000 -0.0121 0.0000 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 0.0013 0.0013 0.0000 0.0080 -0.0017 0.0017 ( 46.48%) -0.6817* H 3 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0003 0.0000 0.0135 -0.0005 0.0135 -0.0005 -0.0135 0.0005 0.0069 -0.0069 -0.0069 0.0000 0.0000 85. (0.00026) BD*( 1) B 1 - H 4 ( 53.52%) 0.7316* B 1 s( 24.99%)p 3.00( 74.95%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 0.4999 0.0000 0.0000 -0.4998 0.0000 0.0000 0.4998 0.0000 0.0000 -0.4998 0.0000 0.0000 -0.0121 0.0000 0.0121 0.0000 -0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 0.0013 -0.0013 0.0000 0.0080 -0.0017 -0.0017 ( 46.48%) -0.6817* H 4 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0003 0.0000 0.0135 -0.0005 -0.0135 0.0005 0.0135 -0.0005 -0.0069 0.0069 -0.0069 0.0000 0.0000 86. (0.00026) BD*( 1) B 1 - H 5 ( 53.52%) 0.7316* B 1 s( 24.99%)p 3.00( 74.95%)d 0.00( 0.04%) f 0.00( 0.01%) 0.0001 0.4999 0.0000 0.0000 0.4998 0.0000 0.0000 -0.4998 0.0000 0.0000 -0.4998 0.0000 0.0000 -0.0121 0.0000 -0.0121 0.0000 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0022 -0.0013 0.0013 0.0000 0.0080 0.0017 0.0017 ( 46.48%) -0.6817* H 5 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.01%) 0.9997 -0.0003 0.0000 -0.0135 0.0005 0.0135 -0.0005 0.0135 -0.0005 -0.0069 -0.0069 0.0069 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4B) 1. BD ( 1) B 1 - H 2 1.99935 -0.18878 2. BD ( 1) B 1 - H 3 1.99935 -0.18878 3. BD ( 1) B 1 - H 4 1.99935 -0.18878 4. BD ( 1) B 1 - H 5 1.99935 -0.18878 5. CR ( 1) B 1 1.99966 -6.62957 6. RY*( 1) B 1 0.00000 0.96641 7. RY*( 2) B 1 0.00000 3.96245 8. RY*( 3) B 1 0.00000 1.09837 9. RY*( 4) B 1 0.00000 1.09536 10. RY*( 5) B 1 0.00000 1.09837 11. RY*( 6) B 1 0.00000 1.09536 12. RY*( 7) B 1 0.00000 1.09837 13. RY*( 8) B 1 0.00000 1.09536 14. RY*( 9) B 1 0.00000 2.83678 15. RY*( 10) B 1 0.00000 1.24416 16. RY*( 11) B 1 0.00000 2.83678 17. RY*( 12) B 1 0.00000 1.24416 18. RY*( 13) B 1 0.00000 2.83678 19. RY*( 14) B 1 0.00000 1.24416 20. RY*( 15) B 1 0.00000 2.59982 21. RY*( 16) B 1 0.00000 1.24284 22. RY*( 17) B 1 0.00000 2.59982 23. RY*( 18) B 1 0.00000 1.24284 24. RY*( 19) B 1 0.00000 2.68060 25. RY*( 20) B 1 0.00000 2.65498 26. RY*( 21) B 1 0.00000 2.65498 27. RY*( 22) B 1 0.00000 2.63960 28. RY*( 23) B 1 0.00000 3.79624 29. RY*( 24) B 1 0.00000 2.66523 30. RY*( 25) B 1 0.00000 2.66523 31. RY*( 1) H 2 0.00029 0.81235 32. RY*( 2) H 2 0.00006 2.38634 33. RY*( 3) H 2 0.00006 2.57669 34. RY*( 4) H 2 0.00006 2.63450 35. RY*( 5) H 2 0.00000 4.45516 36. RY*( 6) H 2 0.00000 3.40336 37. RY*( 7) H 2 0.00000 3.40226 38. RY*( 8) H 2 0.00000 3.39929 39. RY*( 9) H 2 0.00000 3.89895 40. RY*( 10) H 2 0.00000 3.89686 41. RY*( 11) H 2 0.00000 3.89026 42. RY*( 12) H 2 0.00000 3.86386 43. RY*( 13) H 2 0.00000 3.86224 44. RY*( 1) H 3 0.00029 0.81235 45. RY*( 2) H 3 0.00006 2.38634 46. RY*( 3) H 3 0.00006 2.57669 47. RY*( 4) H 3 0.00006 2.63450 48. RY*( 5) H 3 0.00000 4.45516 49. RY*( 6) H 3 0.00000 3.40336 50. RY*( 7) H 3 0.00000 3.40226 51. RY*( 8) H 3 0.00000 3.39929 52. RY*( 9) H 3 0.00000 3.89895 53. RY*( 10) H 3 0.00000 3.89686 54. RY*( 11) H 3 0.00000 3.89026 55. RY*( 12) H 3 0.00000 3.86386 56. RY*( 13) H 3 0.00000 3.86224 57. RY*( 1) H 4 0.00029 0.81235 58. RY*( 2) H 4 0.00006 2.38634 59. RY*( 3) H 4 0.00006 2.57669 60. RY*( 4) H 4 0.00006 2.63450 61. RY*( 5) H 4 0.00000 4.45516 62. RY*( 6) H 4 0.00000 3.40336 63. RY*( 7) H 4 0.00000 3.40226 64. RY*( 8) H 4 0.00000 3.39929 65. RY*( 9) H 4 0.00000 3.89895 66. RY*( 10) H 4 0.00000 3.89686 67. RY*( 11) H 4 0.00000 3.89026 68. RY*( 12) H 4 0.00000 3.86386 69. RY*( 13) H 4 0.00000 3.86224 70. RY*( 1) H 5 0.00029 0.81235 71. RY*( 2) H 5 0.00006 2.38634 72. RY*( 3) H 5 0.00006 2.57669 73. RY*( 4) H 5 0.00006 2.63450 74. RY*( 5) H 5 0.00000 4.45516 75. RY*( 6) H 5 0.00000 3.40336 76. RY*( 7) H 5 0.00000 3.40226 77. RY*( 8) H 5 0.00000 3.39929 78. RY*( 9) H 5 0.00000 3.89895 79. RY*( 10) H 5 0.00000 3.89686 80. RY*( 11) H 5 0.00000 3.89026 81. RY*( 12) H 5 0.00000 3.86386 82. RY*( 13) H 5 0.00000 3.86224 83. BD*( 1) B 1 - H 2 0.00026 0.64002 84. BD*( 1) B 1 - H 3 0.00026 0.64002 85. BD*( 1) B 1 - H 4 0.00026 0.64002 86. BD*( 1) B 1 - H 5 0.00026 0.64002 ------------------------------- Total Lewis 9.99706 ( 99.9706%) Valence non-Lewis 0.00106 ( 0.0106%) Rydberg non-Lewis 0.00188 ( 0.0188%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-42\SP\RM062X\CC-pVTZ\B1H4(1-)\ZDANOVSKAIA\25-May-20 16\0\\#N M062X/cc-pVTZ SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\3. H4B(-1)\\-1,1\B\H,1,1.2331613\H,1,1.2331613,2,109.47122063\H,1,1. 2331613,2,109.47122063,3,120.,0\H,1,1.2331613,2,109.47122063,3,-120.,0 \\Version=EM64L-G09RevD.01\State=1-A1\HF=-27.2385418\RMSD=3.731e-09\Di pole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(B1),4C3(H1)]\\@ Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 25 15:33:23 2016.