Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265153/Gau-8114.inp" -scrdir="/scratch/webmo-13362/265153/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8115. 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 1-Jun-2018 ****************************************** --------------------------------------------------------------- #N MP2/6-31G(d) 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=1,6=6,7=1,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ------- BH4(-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 1.23762 B2 1.23762 B3 1.23762 B4 1.23762 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 1.237625 3 1 0 1.166844 0.000000 -0.412542 4 1 0 -0.583422 -1.010516 -0.412542 5 1 0 -0.583422 1.010516 -0.412542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.237625 0.000000 3 H 1.237625 2.021033 0.000000 4 H 1.237625 2.021033 2.021033 0.000000 5 H 1.237625 2.021033 2.021033 2.021033 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 0.714543 0.714543 0.714543 3 1 0 -0.714543 -0.714543 0.714543 4 1 0 -0.714543 0.714543 -0.714543 5 1 0 0.714543 -0.714543 -0.714543 --------------------------------------------------------------------- Rotational constants (GHZ): 122.7680416 122.7680416 122.7680416 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2068882250D+04 0.1866274590D-02 0.3106495700D+03 0.1425148170D-01 0.7068303300D+02 0.6955161850D-01 0.1986108030D+02 0.2325729330D+00 0.6299304840D+01 0.4670787120D+00 0.2127026970D+01 0.3634314400D+00 SP 3 1.00 0.000000000000 0.4727971071D+01 -0.1303937974D+00 0.7459757992D-01 0.1190337736D+01 -0.1307889514D+00 0.3078466771D+00 0.3594116829D+00 0.1130944484D+01 0.7434568342D+00 SP 1 1.00 0.000000000000 0.1267512469D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6000000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1225069109 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 1.53D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=889539. 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. SCF Done: E(RHF) = -26.9650592247 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 1.9958 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 22 NOA= 4 NOB= 4 NVA= 18 NVB= 18 Fully in-core method, ICMem= 6103700. JobTyp=1 Pass 1 fully in-core, NPsUse= 1. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3261907286D-02 E2= -0.7967747448D-02 alpha-beta T2 = 0.3439449254D-01 E2= -0.8576759675D-01 beta-beta T2 = 0.3261907286D-02 E2= -0.7967747448D-02 ANorm= 0.1020254040D+01 E2 = -0.1017030916D+00 EUMP2 = -0.27066762316343D+02 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -7.26966 -0.43122 -0.17229 -0.17229 -0.17229 Alpha virt. eigenvalues -- 0.55058 0.55058 0.55058 0.58357 0.86898 Alpha virt. eigenvalues -- 0.86898 0.86898 1.14665 1.41214 1.41214 Alpha virt. eigenvalues -- 1.41214 1.52051 1.81162 1.81162 2.37962 Alpha virt. eigenvalues -- 2.37962 2.37962 4.15364 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -7.26966 -0.43122 -0.17229 -0.17229 -0.17229 1 1 B 1S 0.99634 -0.17924 0.00000 0.00000 0.00000 2 2S 0.02454 0.24990 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.32393 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.32393 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32393 6 3S -0.01685 0.17159 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13739 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13739 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13739 10 4XX 0.00012 0.01922 0.00000 0.00000 0.00000 11 4YY 0.00012 0.01922 0.00000 0.00000 0.00000 12 4ZZ 0.00012 0.01922 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.03774 14 4XZ 0.00000 0.00000 0.00000 0.03774 0.00000 15 4YZ 0.00000 0.00000 0.03774 0.00000 0.00000 16 2 H 1S -0.00021 0.13748 0.16010 0.16010 0.16010 17 2S 0.00341 0.14268 0.24308 0.24308 0.24308 18 3 H 1S -0.00021 0.13748 -0.16010 -0.16010 0.16010 19 2S 0.00341 0.14268 -0.24308 -0.24308 0.24308 20 4 H 1S -0.00021 0.13748 -0.16010 0.16010 -0.16010 21 2S 0.00341 0.14268 -0.24308 0.24308 -0.24308 22 5 H 1S -0.00021 0.13748 0.16010 -0.16010 -0.16010 23 2S 0.00341 0.14268 0.24308 -0.24308 -0.24308 6 7 8 9 10 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 0.55058 0.55058 0.55058 0.58357 0.86898 1 1 B 1S 0.00000 0.00000 0.00000 -0.18921 0.00000 2 2S 0.00000 0.00000 0.00000 0.12389 0.00000 3 2PX 0.00000 0.00000 0.16728 0.00000 0.00000 4 2PY 0.16728 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.16728 0.00000 0.00000 1.04043 6 3S 0.00000 0.00000 0.00000 3.45731 0.00000 7 3PX 0.00000 0.00000 1.81738 0.00000 0.00000 8 3PY 1.81738 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 1.81738 0.00000 0.00000 -0.97884 10 4XX 0.00000 0.00000 0.00000 0.03650 0.00000 11 4YY 0.00000 0.00000 0.00000 0.03650 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.03650 0.00000 13 4XY 0.00000 -0.00547 0.00000 0.00000 0.07082 14 4XZ -0.00547 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00547 0.00000 0.00000 16 2 H 1S -0.04122 -0.04122 -0.04122 0.04212 0.18156 17 2S -1.07222 -1.07222 -1.07222 -1.35048 -0.16832 18 3 H 1S 0.04122 -0.04122 0.04122 0.04212 0.18156 19 2S 1.07222 -1.07222 1.07222 -1.35048 -0.16832 20 4 H 1S -0.04122 0.04122 0.04122 0.04212 -0.18156 21 2S -1.07222 1.07222 1.07222 -1.35048 0.16832 22 5 H 1S 0.04122 0.04122 -0.04122 0.04212 -0.18156 23 2S 1.07222 1.07222 -1.07222 -1.35048 0.16832 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.86898 0.86898 1.14665 1.41214 1.41214 1 1 B 1S 0.00000 0.00000 -0.13578 0.00000 0.00000 2 2S 0.00000 0.00000 -1.89412 0.00000 0.00000 3 2PX 0.00000 1.04043 0.00000 0.00000 -0.70335 4 2PY 1.04043 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.70335 0.00000 6 3S 0.00000 0.00000 5.27933 0.00000 0.00000 7 3PX 0.00000 -0.97884 0.00000 0.00000 1.16782 8 3PY -0.97884 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.16782 0.00000 10 4XX 0.00000 0.00000 -0.09682 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.09682 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.09682 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.38397 0.00000 14 4XZ 0.07082 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.07082 0.00000 0.00000 0.38397 16 2 H 1S 0.18156 0.18156 -0.29409 0.51961 0.51961 17 2S -0.16832 -0.16832 -1.06602 -0.94056 -0.94056 18 3 H 1S -0.18156 -0.18156 -0.29409 0.51961 -0.51961 19 2S 0.16832 0.16832 -1.06602 -0.94056 0.94056 20 4 H 1S 0.18156 -0.18156 -0.29409 -0.51961 -0.51961 21 2S -0.16832 0.16832 -1.06602 0.94056 0.94056 22 5 H 1S -0.18156 0.18156 -0.29409 -0.51961 0.51961 23 2S 0.16832 -0.16832 -1.06602 0.94056 -0.94056 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.41214 1.52051 1.81162 1.81162 2.37962 1 1 B 1S 0.00000 0.05575 0.00000 0.00000 0.00000 2 2S 0.00000 -1.57020 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.25779 4 2PY -0.70335 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 3.71222 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.19862 8 3PY 1.16782 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.02682 -0.86052 -0.50942 0.00000 11 4YY 0.00000 -0.02682 0.87143 -0.49052 0.00000 12 4ZZ 0.00000 -0.02682 -0.01091 0.99994 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.38397 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 1.08996 16 2 H 1S 0.51961 0.60051 0.00000 0.00000 -0.51696 17 2S -0.94056 -1.20377 0.00000 0.00000 0.14674 18 3 H 1S -0.51961 0.60051 0.00000 0.00000 0.51696 19 2S 0.94056 -1.20377 0.00000 0.00000 -0.14674 20 4 H 1S 0.51961 0.60051 0.00000 0.00000 0.51696 21 2S -0.94056 -1.20377 0.00000 0.00000 -0.14674 22 5 H 1S -0.51961 0.60051 0.00000 0.00000 -0.51696 23 2S 0.94056 -1.20377 0.00000 0.00000 0.14674 21 22 23 (T2)--V (T2)--V (A1)--V Eigenvalues -- 2.37962 2.37962 4.15364 1 1 B 1S 0.00000 0.00000 -0.49066 2 2S 0.00000 0.00000 4.06422 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.25779 0.00000 5 2PZ 0.25779 0.00000 0.00000 6 3S 0.00000 0.00000 1.68322 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.19862 0.00000 9 3PZ 0.19862 0.00000 0.00000 10 4XX 0.00000 0.00000 -2.12268 11 4YY 0.00000 0.00000 -2.12268 12 4ZZ 0.00000 0.00000 -2.12268 13 4XY 1.08996 0.00000 0.00000 14 4XZ 0.00000 1.08996 0.00000 15 4YZ 0.00000 0.00000 0.00000 16 2 H 1S -0.51696 -0.51696 0.16356 17 2S 0.14674 0.14674 -0.45817 18 3 H 1S -0.51696 0.51696 0.16356 19 2S 0.14674 -0.14674 -0.45817 20 4 H 1S 0.51696 -0.51696 0.16356 21 2S -0.14674 0.14674 -0.45817 22 5 H 1S 0.51696 0.51696 0.16356 23 2S -0.14674 -0.14674 -0.45817 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04963 2 2S -0.04068 0.12610 3 2PX 0.00000 0.00000 0.20986 4 2PY 0.00000 0.00000 0.00000 0.20986 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20986 6 3S -0.09509 0.08493 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08901 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08901 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08901 10 4XX -0.00664 0.00961 0.00000 0.00000 0.00000 11 4YY -0.00664 0.00961 0.00000 0.00000 0.00000 12 4ZZ -0.00664 0.00961 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02445 14 4XZ 0.00000 0.00000 0.00000 0.02445 0.00000 15 4YZ 0.00000 0.00000 0.02445 0.00000 0.00000 16 2 H 1S -0.04970 0.06870 0.10372 0.10372 0.10372 17 2S -0.04435 0.07148 0.15748 0.15748 0.15748 18 3 H 1S -0.04970 0.06870 -0.10372 -0.10372 0.10372 19 2S -0.04435 0.07148 -0.15748 -0.15748 0.15748 20 4 H 1S -0.04970 0.06870 -0.10372 0.10372 -0.10372 21 2S -0.04435 0.07148 -0.15748 0.15748 -0.15748 22 5 H 1S -0.04970 0.06870 0.10372 -0.10372 -0.10372 23 2S -0.04435 0.07148 0.15748 -0.15748 -0.15748 6 7 8 9 10 6 3S 0.05945 7 3PX 0.00000 0.03775 8 3PY 0.00000 0.00000 0.03775 9 3PZ 0.00000 0.00000 0.00000 0.03775 10 4XX 0.00659 0.00000 0.00000 0.00000 0.00074 11 4YY 0.00659 0.00000 0.00000 0.00000 0.00074 12 4ZZ 0.00659 0.00000 0.00000 0.00000 0.00074 13 4XY 0.00000 0.00000 0.00000 0.01037 0.00000 14 4XZ 0.00000 0.00000 0.01037 0.00000 0.00000 15 4YZ 0.00000 0.01037 0.00000 0.00000 0.00000 16 2 H 1S 0.04719 0.04399 0.04399 0.04399 0.00528 17 2S 0.04885 0.06679 0.06679 0.06679 0.00549 18 3 H 1S 0.04719 -0.04399 -0.04399 0.04399 0.00528 19 2S 0.04885 -0.06679 -0.06679 0.06679 0.00549 20 4 H 1S 0.04719 -0.04399 0.04399 -0.04399 0.00528 21 2S 0.04885 -0.06679 0.06679 -0.06679 0.00549 22 5 H 1S 0.04719 0.04399 -0.04399 -0.04399 0.00528 23 2S 0.04885 0.06679 -0.06679 -0.06679 0.00549 11 12 13 14 15 11 4YY 0.00074 12 4ZZ 0.00074 0.00074 13 4XY 0.00000 0.00000 0.00285 14 4XZ 0.00000 0.00000 0.00000 0.00285 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00285 16 2 H 1S 0.00528 0.00528 0.01208 0.01208 0.01208 17 2S 0.00549 0.00549 0.01835 0.01835 0.01835 18 3 H 1S 0.00528 0.00528 0.01208 -0.01208 -0.01208 19 2S 0.00549 0.00549 0.01835 -0.01835 -0.01835 20 4 H 1S 0.00528 0.00528 -0.01208 0.01208 -0.01208 21 2S 0.00549 0.00549 -0.01835 0.01835 -0.01835 22 5 H 1S 0.00528 0.00528 -0.01208 -0.01208 0.01208 23 2S 0.00549 0.00549 -0.01835 -0.01835 0.01835 16 17 18 19 20 16 2 H 1S 0.19159 17 2S 0.27273 0.39525 18 3 H 1S -0.01346 -0.03860 0.19159 19 2S -0.03860 -0.07743 0.27273 0.39525 20 4 H 1S -0.01346 -0.03860 -0.01346 -0.03860 0.19159 21 2S -0.03860 -0.07743 -0.03860 -0.07743 0.27273 22 5 H 1S -0.01346 -0.03860 -0.01346 -0.03860 -0.01346 23 2S -0.03860 -0.07743 -0.03860 -0.07743 -0.03860 21 22 23 21 2S 0.39525 22 5 H 1S -0.03860 0.19159 23 2S -0.07743 0.27273 0.39525 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04963 2 2S -0.00906 0.12610 3 2PX 0.00000 0.00000 0.20986 4 2PY 0.00000 0.00000 0.00000 0.20986 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.20986 6 3S -0.01890 0.07200 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05551 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05551 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.05551 10 4XX -0.00061 0.00695 0.00000 0.00000 0.00000 11 4YY -0.00061 0.00695 0.00000 0.00000 0.00000 12 4ZZ -0.00061 0.00695 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00120 0.01765 0.02255 0.02255 0.02255 17 2S -0.00449 0.03601 0.03270 0.03270 0.03270 18 3 H 1S -0.00120 0.01765 0.02255 0.02255 0.02255 19 2S -0.00449 0.03601 0.03270 0.03270 0.03270 20 4 H 1S -0.00120 0.01765 0.02255 0.02255 0.02255 21 2S -0.00449 0.03601 0.03270 0.03270 0.03270 22 5 H 1S -0.00120 0.01765 0.02255 0.02255 0.02255 23 2S -0.00449 0.03601 0.03270 0.03270 0.03270 6 7 8 9 10 6 3S 0.05945 7 3PX 0.00000 0.03775 8 3PY 0.00000 0.00000 0.03775 9 3PZ 0.00000 0.00000 0.00000 0.03775 10 4XX 0.00415 0.00000 0.00000 0.00000 0.00074 11 4YY 0.00415 0.00000 0.00000 0.00000 0.00025 12 4ZZ 0.00415 0.00000 0.00000 0.00000 0.00025 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01531 0.01162 0.01162 0.01162 0.00108 17 2S 0.03278 0.02413 0.02413 0.02413 0.00207 18 3 H 1S 0.01531 0.01162 0.01162 0.01162 0.00108 19 2S 0.03278 0.02413 0.02413 0.02413 0.00207 20 4 H 1S 0.01531 0.01162 0.01162 0.01162 0.00108 21 2S 0.03278 0.02413 0.02413 0.02413 0.00207 22 5 H 1S 0.01531 0.01162 0.01162 0.01162 0.00108 23 2S 0.03278 0.02413 0.02413 0.02413 0.00207 11 12 13 14 15 11 4YY 0.00074 12 4ZZ 0.00025 0.00074 13 4XY 0.00000 0.00000 0.00285 14 4XZ 0.00000 0.00000 0.00000 0.00285 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00285 16 2 H 1S 0.00108 0.00108 0.00249 0.00249 0.00249 17 2S 0.00207 0.00207 0.00133 0.00133 0.00133 18 3 H 1S 0.00108 0.00108 0.00249 0.00249 0.00249 19 2S 0.00207 0.00207 0.00133 0.00133 0.00133 20 4 H 1S 0.00108 0.00108 0.00249 0.00249 0.00249 21 2S 0.00207 0.00207 0.00133 0.00133 0.00133 22 5 H 1S 0.00108 0.00108 0.00249 0.00249 0.00249 23 2S 0.00207 0.00207 0.00133 0.00133 0.00133 16 17 18 19 20 16 2 H 1S 0.19159 17 2S 0.17954 0.39525 18 3 H 1S -0.00009 -0.00375 0.19159 19 2S -0.00375 -0.02388 0.17954 0.39525 20 4 H 1S -0.00009 -0.00375 -0.00009 -0.00375 0.19159 21 2S -0.00375 -0.02388 -0.00375 -0.02388 0.17954 22 5 H 1S -0.00009 -0.00375 -0.00009 -0.00375 -0.00009 23 2S -0.00375 -0.02388 -0.00375 -0.02388 -0.00375 21 22 23 21 2S 0.39525 22 5 H 1S -0.00375 0.19159 23 2S -0.02388 0.17954 0.39525 Gross orbital populations: 1 1 1 B 1S 1.99710 2 2S 0.42452 3 2PX 0.48635 4 2PY 0.48635 5 2PZ 0.48635 6 3S 0.31736 7 3PX 0.23626 8 3PY 0.23626 9 3PZ 0.23626 10 4XX 0.02433 11 4YY 0.02433 12 4ZZ 0.02433 13 4XY 0.01813 14 4XZ 0.01813 15 4YZ 0.01813 16 2 H 1S 0.50461 17 2S 0.73685 18 3 H 1S 0.50461 19 2S 0.73685 20 4 H 1S 0.50461 21 2S 0.73685 22 5 H 1S 0.50461 23 2S 0.73685 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.474363 0.389953 0.389953 0.389953 0.389953 2 H 0.389953 0.945921 -0.031473 -0.031473 -0.031473 3 H 0.389953 -0.031473 0.945921 -0.031473 -0.031473 4 H 0.389953 -0.031473 -0.031473 0.945921 -0.031473 5 H 0.389953 -0.031473 -0.031473 -0.031473 0.945921 Mulliken charges: 1 1 B -0.034175 2 H -0.241456 3 H -0.241456 4 H -0.241456 5 H -0.241456 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 53.7669 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= -14.2966 YY= -14.2966 ZZ= -14.2966 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= -1.8261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.4705 YYYY= -33.4705 ZZZZ= -33.4705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.7578 XXZZ= -11.7578 YYZZ= -11.7578 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.012250691089D+01 E-N=-8.481962551907D+01 KE= 2.707997116993D+01 Symmetry A KE= 2.330507074958D+01 Symmetry B1 KE= 1.258300140118D+00 Symmetry B2 KE= 1.258300140118D+00 Symmetry B3 KE= 1.258300140118D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -7.269655 10.901000 2 (A1)--O -0.431217 0.751536 3 (T2)--O -0.172289 0.629150 4 (T2)--O -0.172289 0.629150 5 (T2)--O -0.172289 0.629150 6 (T2)--V 0.550578 0.528990 7 (T2)--V 0.550578 0.528990 8 (T2)--V 0.550578 0.528990 9 (A1)--V 0.583568 0.944389 10 (T2)--V 0.868979 1.421638 11 (T2)--V 0.868979 1.421638 12 (T2)--V 0.868979 1.421638 13 (A1)--V 1.146650 1.258165 14 (T2)--V 1.412142 2.153640 15 (T2)--V 1.412142 2.153640 16 (T2)--V 1.412142 2.153640 17 (A1)--V 1.520513 2.542021 18 (E)--V 1.811615 2.100000 19 (E)--V 1.811615 2.100000 20 (T2)--V 2.379618 2.920911 21 (T2)--V 2.379618 2.920911 22 (T2)--V 2.379618 2.920911 23 (A1)--V 4.153642 7.875831 Total kinetic energy from orbitals= 2.707997116993D+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: BH4(-1) Storage needed: 1763 in NPA, 2225 in NBO ( 33554257 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99975 -7.17252 2 B 1 S Val( 2S) 0.84990 0.32077 3 B 1 S Ryd( 3S) 0.00000 1.16049 4 B 1 S Ryd( 4S) 0.00000 4.13857 5 B 1 px Val( 2p) 0.87281 0.38453 6 B 1 px Ryd( 3p) 0.00000 0.84803 7 B 1 py Val( 2p) 0.87281 0.38453 8 B 1 py Ryd( 3p) 0.00000 0.84803 9 B 1 pz Val( 2p) 0.87281 0.38453 10 B 1 pz Ryd( 3p) 0.00000 0.84803 11 B 1 dxy Ryd( 3d) 0.00212 2.26493 12 B 1 dxz Ryd( 3d) 0.00212 2.26493 13 B 1 dyz Ryd( 3d) 0.00212 2.26493 14 B 1 dx2y2 Ryd( 3d) 0.00000 1.81162 15 B 1 dz2 Ryd( 3d) 0.00000 1.81162 16 H 2 S Val( 1S) 1.13123 0.22594 17 H 2 S Ryd( 2S) 0.00016 1.24425 18 H 3 S Val( 1S) 1.13123 0.22594 19 H 3 S Ryd( 2S) 0.00016 1.24425 20 H 4 S Val( 1S) 1.13123 0.22594 21 H 4 S Ryd( 2S) 0.00016 1.24425 22 H 5 S Val( 1S) 1.13123 0.22594 23 H 5 S Ryd( 2S) 0.00016 1.24425 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.47444 1.99975 3.46833 0.00637 5.47444 H 2 -0.13139 0.00000 1.13123 0.00016 1.13139 H 3 -0.13139 0.00000 1.13123 0.00016 1.13139 H 4 -0.13139 0.00000 1.13123 0.00016 1.13139 H 5 -0.13139 0.00000 1.13123 0.00016 1.13139 ======================================================================= * Total * -1.00000 1.99975 7.99325 0.00700 10.00000 Natural Population -------------------------------------------------------- Core 1.99975 ( 99.9874% of 2) Valence 7.99325 ( 99.9156% of 8) Natural Minimal Basis 9.99300 ( 99.9300% of 10) Natural Rydberg Basis 0.00700 ( 0.0700% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 2.62)3d( 0.01) H 2 1S( 1.13) H 3 1S( 1.13) H 4 1S( 1.13) H 5 1S( 1.13) 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 9.99912 0.00088 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99975 ( 99.987% of 2) Valence Lewis 7.99938 ( 99.992% of 8) ================== ============================ Total Lewis 9.99912 ( 99.991% of 10) ----------------------------------------------------- Valence non-Lewis 0.00024 ( 0.002% of 10) Rydberg non-Lewis 0.00064 ( 0.006% of 10) ================== ============================ Total non-Lewis 0.00088 ( 0.009% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99984) BD ( 1) B 1 - H 2 ( 43.44%) 0.6591* B 1 s( 25.00%)p 2.99( 74.82%)d 0.01( 0.18%) 0.0001 0.5000 0.0000 0.0000 0.4994 0.0000 0.4994 0.0000 0.4994 0.0000 0.0246 0.0246 0.0246 0.0000 0.0000 ( 56.56%) 0.7521* H 2 s(100.00%) 1.0000 -0.0001 2. (1.99984) BD ( 1) B 1 - H 3 ( 43.44%) 0.6591* B 1 s( 25.00%)p 2.99( 74.82%)d 0.01( 0.18%) 0.0001 0.5000 0.0000 0.0000 -0.4994 0.0000 -0.4994 0.0000 0.4994 0.0000 0.0246 -0.0246 -0.0246 0.0000 0.0000 ( 56.56%) 0.7521* H 3 s(100.00%) 1.0000 -0.0001 3. (1.99984) BD ( 1) B 1 - H 4 ( 43.44%) 0.6591* B 1 s( 25.00%)p 2.99( 74.82%)d 0.01( 0.18%) 0.0001 0.5000 0.0000 0.0000 -0.4994 0.0000 0.4994 0.0000 -0.4994 0.0000 -0.0246 0.0246 -0.0246 0.0000 0.0000 ( 56.56%) 0.7521* H 4 s(100.00%) 1.0000 -0.0001 4. (1.99984) BD ( 1) B 1 - H 5 ( 43.44%) 0.6591* B 1 s( 25.00%)p 2.99( 74.82%)d 0.01( 0.18%) 0.0001 0.5000 0.0000 0.0000 0.4994 0.0000 -0.4994 0.0000 -0.4994 0.0000 -0.0246 -0.0246 0.0246 0.0000 0.0000 ( 56.56%) 0.7521* H 5 s(100.00%) 1.0000 -0.0001 5. (1.99975) 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 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( 0.24%)d99.99( 99.76%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00016) RY*( 1) H 2 s(100.00%) 0.0001 1.0000 17. (0.00016) RY*( 1) H 3 s(100.00%) 0.0001 1.0000 18. (0.00016) RY*( 1) H 4 s(100.00%) 0.0001 1.0000 19. (0.00016) RY*( 1) H 5 s(100.00%) 0.0001 1.0000 20. (0.00006) BD*( 1) B 1 - H 2 ( 56.56%) 0.7521* B 1 s( 25.00%)p 2.99( 74.82%)d 0.01( 0.18%) ( 43.44%) -0.6591* H 2 s(100.00%) 21. (0.00006) BD*( 1) B 1 - H 3 ( 56.56%) 0.7521* B 1 s( 25.00%)p 2.99( 74.82%)d 0.01( 0.18%) ( 43.44%) -0.6591* H 3 s(100.00%) 22. (0.00006) BD*( 1) B 1 - H 4 ( 56.56%) 0.7521* B 1 s( 25.00%)p 2.99( 74.82%)d 0.01( 0.18%) ( 43.44%) -0.6591* H 4 s(100.00%) 23. (0.00006) BD*( 1) B 1 - H 5 ( 56.56%) 0.7521* B 1 s( 25.00%)p 2.99( 74.82%)d 0.01( 0.18%) ( 43.44%) -0.6591* H 5 s(100.00%) 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 1.99984 -0.26097 2. BD ( 1) B 1 - H 3 1.99984 -0.26097 3. BD ( 1) B 1 - H 4 1.99984 -0.26097 4. BD ( 1) B 1 - H 5 1.99984 -0.26097 5. CR ( 1) B 1 1.99975 -7.17241 6. RY*( 1) B 1 0.00000 1.16049 7. RY*( 2) B 1 0.00000 4.13857 8. RY*( 3) B 1 0.00000 0.84803 9. RY*( 4) B 1 0.00000 0.84803 10. RY*( 5) B 1 0.00000 0.84803 11. RY*( 6) B 1 0.00000 2.25515 12. RY*( 7) B 1 0.00000 2.25515 13. RY*( 8) B 1 0.00000 2.25515 14. RY*( 9) B 1 0.00000 1.81162 15. RY*( 10) B 1 0.00000 1.81162 16. RY*( 1) H 2 0.00016 1.24430 17. RY*( 1) H 3 0.00016 1.24430 18. RY*( 1) H 4 0.00016 1.24430 19. RY*( 1) H 5 0.00016 1.24430 20. BD*( 1) B 1 - H 2 0.00006 0.86277 21. BD*( 1) B 1 - H 3 0.00006 0.86277 22. BD*( 1) B 1 - H 4 0.00006 0.86277 23. BD*( 1) B 1 - H 5 0.00006 0.86277 ------------------------------- Total Lewis 9.99912 ( 99.9912%) Valence non-Lewis 0.00024 ( 0.0024%) Rydberg non-Lewis 0.00064 ( 0.0064%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-3\SP\RMP2-FC\6-31G(d)\B1H4(1-)\ZDANOVSKAIA\01-Jun-2 018\0\\#N MP2/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity \\BH4(-1)\\-1,1\B\H,1,1.23762478\H,1,1.23762478,2,109.47122063\H,1,1.2 3762478,2,109.47122063,3,120.,0\H,1,1.23762478,2,109.47122063,3,-120., 0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-26.9650592\MP2=-27.0667623\ RMSD=4.216e-09\PG=TD [O(B1),4C3(H1)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jun 1 17:13:49 2018.