Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509694/Gau-30647.inp" -scrdir="/scratch/webmo-13362/509694/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 30648. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; --------------- H3B mono-borane --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.19385 B2 1.19385 B3 1.19385 A1 120. A2 120. D1 180. 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 1.193846 3 1 0 1.033901 0.000000 -0.596923 4 1 0 -1.033901 0.000000 -0.596923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193846 0.000000 3 H 1.193846 2.067802 0.000000 4 H 1.193846 2.067802 2.067802 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 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 -0.000000 1.193846 0.000000 3 1 0 1.033901 -0.596923 0.000000 4 1 0 -1.033901 -0.596923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.5547219 234.5547219 117.2773609 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 **** There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4165511973 Hartrees. NAtoms= 4 NActive= 4 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= 21 RedAO= T EigKep= 2.63D-02 NBF= 12 1 5 3 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 3 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=10385738. 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) = -26.6130000917 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0114 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77155 -0.51283 -0.35140 -0.35140 Alpha virt. eigenvalues -- -0.06549 0.16773 0.18012 0.18012 0.38398 Alpha virt. eigenvalues -- 0.38398 0.44453 0.47362 0.91647 0.91647 Alpha virt. eigenvalues -- 0.92038 1.25305 1.25305 1.58727 1.74982 Alpha virt. eigenvalues -- 1.74982 3.39571 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77155 -0.51283 -0.35140 -0.35140 -0.06549 1 1 B 1S 0.99266 -0.19869 0.00000 -0.00000 0.00000 2 2S 0.05461 0.32740 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41554 0.00000 0.00000 4 2PY -0.00000 -0.00000 0.00000 0.41554 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48593 6 3S -0.01674 0.29150 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.13580 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13580 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.62200 10 4XX -0.00943 0.02021 0.00000 -0.02611 0.00000 11 4YY -0.00943 0.02021 0.00000 0.02611 0.00000 12 4ZZ -0.01019 -0.01318 0.00000 -0.00000 0.00000 13 4XY 0.00000 0.00000 -0.03015 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 -0.00079 0.16055 0.00000 0.27948 0.00000 17 2S 0.00289 0.10604 0.00000 0.28191 0.00000 18 3 H 1S -0.00079 0.16055 0.24204 -0.13974 0.00000 19 2S 0.00289 0.10604 0.24414 -0.14096 0.00000 20 4 H 1S -0.00079 0.16055 -0.24204 -0.13974 0.00000 21 2S 0.00289 0.10604 -0.24414 -0.14096 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16773 0.18012 0.18012 0.38398 0.38398 1 1 B 1S -0.16517 -0.00000 0.00000 -0.00000 0.00000 2 2S 0.24250 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.32324 0.00000 -1.00922 4 2PY 0.00000 -0.32324 0.00000 -1.00922 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56668 0.00000 0.00000 -0.00000 0.00000 7 3PX 0.00000 0.00000 1.86424 0.00000 1.32134 8 3PY 0.00000 -1.86424 0.00000 1.32134 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.01484 -0.02992 0.00000 0.05543 0.00000 11 4YY 0.01484 0.02992 0.00000 -0.05543 0.00000 12 4ZZ 0.02895 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03455 0.00000 0.06400 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 -0.08004 0.11074 0.00000 -0.21834 0.00000 17 2S -1.26335 1.93284 0.00000 -0.06450 0.00000 18 3 H 1S -0.08004 -0.05537 -0.09590 0.10917 -0.18909 19 2S -1.26335 -0.96642 -1.67389 0.03225 -0.05586 20 4 H 1S -0.08004 -0.05537 0.09590 0.10917 0.18909 21 2S -1.26335 -0.96642 1.67389 0.03225 0.05586 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44453 0.47362 0.91647 0.91647 0.92038 1 1 B 1S 0.00000 -0.03908 -0.00000 0.00000 0.04862 2 2S 0.00000 -1.50293 0.00000 0.00000 -1.39264 3 2PX 0.00000 0.00000 0.00000 0.67067 0.00000 4 2PY 0.00000 -0.00000 0.67067 0.00000 0.00000 5 2PZ 1.18336 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.75290 -0.00000 0.00000 3.33730 7 3PX 0.00000 0.00000 0.00000 -1.40857 0.00000 8 3PY 0.00000 0.00000 -1.40857 0.00000 -0.00000 9 3PZ -1.11785 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.13601 0.34118 0.00000 0.10999 11 4YY 0.00000 -0.13601 -0.34118 0.00000 0.10999 12 4ZZ 0.00000 0.04472 0.00000 0.00000 -0.27015 13 4XY 0.00000 0.00000 0.00000 0.39396 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 0.00000 -0.28195 -0.86808 0.00000 0.62472 17 2S 0.00000 -0.36896 1.80113 0.00000 -1.37618 18 3 H 1S 0.00000 -0.28195 0.43404 -0.75178 0.62472 19 2S 0.00000 -0.36896 -0.90056 1.55982 -1.37618 20 4 H 1S 0.00000 -0.28195 0.43404 0.75178 0.62472 21 2S 0.00000 -0.36896 -0.90056 -1.55982 -1.37618 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.25305 1.25305 1.58727 1.74982 1.74982 1 1 B 1S 0.00000 0.00000 0.06781 0.00000 0.00000 2 2S 0.00000 0.00000 -0.02215 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.31030 4 2PY 0.00000 0.00000 0.00000 -0.31030 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.58906 -0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.28563 8 3PY 0.00000 0.00000 0.00000 -0.28563 0.00000 9 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.50092 0.94782 0.00000 11 4YY 0.00000 0.00000 -0.50092 -0.94782 0.00000 12 4ZZ 0.00000 0.00000 1.09985 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.09445 14 4XZ 1.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 1.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.44987 0.87595 0.00000 17 2S 0.00000 0.00000 0.02208 -0.17936 0.00000 18 3 H 1S 0.00000 0.00000 0.44987 -0.43798 0.75860 19 2S 0.00000 0.00000 0.02208 0.08968 -0.15533 20 4 H 1S 0.00000 0.00000 0.44987 -0.43798 -0.75860 21 2S 0.00000 0.00000 0.02208 0.08968 0.15533 21 (A1')--V Eigenvalues -- 3.39571 1 1 B 1S -0.47246 2 2S 4.18628 3 2PX 0.00000 4 2PY -0.00000 5 2PZ 0.00000 6 3S 0.99829 7 3PX 0.00000 8 3PY 0.00000 9 3PZ 0.00000 10 4XX -2.13002 11 4YY -2.13002 12 4ZZ -2.04414 13 4XY 0.00000 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.20005 17 2S -0.33321 18 3 H 1S 0.20005 19 2S -0.33321 20 4 H 1S 0.20005 21 2S -0.33321 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04971 2 2S -0.02168 0.22035 3 2PX 0.00000 -0.00000 0.34535 4 2PY -0.00000 0.00000 0.00000 0.34535 5 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14908 0.18905 -0.00000 0.00000 0.00000 7 3PX -0.00000 -0.00000 0.11286 0.00000 -0.00000 8 3PY 0.00000 0.00000 0.00000 0.11286 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 10 4XX -0.02675 0.01221 -0.00000 -0.02170 -0.00000 11 4YY -0.02675 0.01221 0.00000 0.02170 0.00000 12 4ZZ -0.01500 -0.00974 0.00000 -0.00000 -0.00000 13 4XY -0.00000 0.00000 -0.02506 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 -0.06538 0.10504 0.00000 0.23227 0.00000 17 2S -0.03641 0.06975 0.00000 0.23429 0.00000 18 3 H 1S -0.06538 0.10504 0.20115 -0.11614 0.00000 19 2S -0.03641 0.06975 0.20290 -0.11715 0.00000 20 4 H 1S -0.06538 0.10504 -0.20115 -0.11614 -0.00000 21 2S -0.03641 0.06975 -0.20290 -0.11715 -0.00000 6 7 8 9 10 6 3S 0.17050 7 3PX -0.00000 0.03688 8 3PY 0.00000 0.00000 0.03688 9 3PZ 0.00000 -0.00000 0.00000 0.00000 10 4XX 0.01210 -0.00000 -0.00709 -0.00000 0.00236 11 4YY 0.01210 0.00000 0.00709 0.00000 -0.00037 12 4ZZ -0.00734 0.00000 -0.00000 -0.00000 -0.00034 13 4XY 0.00000 -0.00819 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 0.09363 0.00000 0.07591 0.00000 -0.00809 17 2S 0.06172 0.00000 0.07657 0.00000 -0.01049 18 3 H 1S 0.09363 0.06574 -0.03795 -0.00000 0.01380 19 2S 0.06172 0.06631 -0.03828 -0.00000 0.01159 20 4 H 1S 0.09363 -0.06574 -0.03795 0.00000 0.01380 21 2S 0.06172 -0.06631 -0.03828 0.00000 0.01159 11 12 13 14 15 11 4YY 0.00236 12 4ZZ -0.00034 0.00056 13 4XY -0.00000 -0.00000 0.00182 14 4XZ -0.00000 -0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 16 2 H 1S 0.02110 -0.00422 0.00000 -0.00000 0.00000 17 2S 0.01896 -0.00285 0.00000 -0.00000 0.00000 18 3 H 1S -0.00079 -0.00422 -0.01460 -0.00000 -0.00000 19 2S -0.00313 -0.00285 -0.01472 -0.00000 0.00000 20 4 H 1S -0.00079 -0.00422 0.01460 -0.00000 -0.00000 21 2S -0.00313 -0.00285 0.01472 -0.00000 -0.00000 16 17 18 19 20 16 2 H 1S 0.20778 17 2S 0.19163 0.18146 18 3 H 1S -0.02655 -0.04474 0.20778 19 2S -0.04474 -0.05697 0.19163 0.18146 20 4 H 1S -0.02655 -0.04474 -0.02655 -0.04474 0.20778 21 2S -0.04474 -0.05697 -0.04474 -0.05697 0.19163 21 21 2S 0.18146 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04971 2 2S -0.00483 0.22035 3 2PX 0.00000 0.00000 0.34535 4 2PY 0.00000 0.00000 0.00000 0.34535 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02962 0.16027 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07038 0.00000 -0.00000 8 3PY 0.00000 0.00000 0.00000 0.07038 0.00000 9 3PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 10 4XX -0.00244 0.00882 0.00000 0.00000 0.00000 11 4YY -0.00244 0.00882 0.00000 0.00000 0.00000 12 4ZZ -0.00137 -0.00704 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 -0.00192 0.02941 0.00000 0.09339 0.00000 17 2S -0.00391 0.03662 0.00000 0.08493 0.00000 18 3 H 1S -0.00192 0.02941 0.07004 0.02335 -0.00000 19 2S -0.00391 0.03662 0.06370 0.02123 -0.00000 20 4 H 1S -0.00192 0.02941 0.07004 0.02335 0.00000 21 2S -0.00391 0.03662 0.06370 0.02123 0.00000 6 7 8 9 10 6 3S 0.17050 7 3PX 0.00000 0.03688 8 3PY 0.00000 0.00000 0.03688 9 3PZ 0.00000 -0.00000 0.00000 0.00000 10 4XX 0.00763 0.00000 0.00000 0.00000 0.00236 11 4YY 0.00763 0.00000 0.00000 0.00000 -0.00012 12 4ZZ -0.00463 0.00000 0.00000 0.00000 -0.00011 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 0.03164 0.00000 0.03491 0.00000 -0.00078 17 2S 0.04255 0.00000 0.04747 0.00000 -0.00369 18 3 H 1S 0.03164 0.02618 0.00873 0.00000 0.00525 19 2S 0.04255 0.03560 0.01187 0.00000 0.00515 20 4 H 1S 0.03164 0.02618 0.00873 -0.00000 0.00525 21 2S 0.04255 0.03560 0.01187 -0.00000 0.00515 11 12 13 14 15 11 4YY 0.00236 12 4ZZ -0.00011 0.00056 13 4XY -0.00000 0.00000 0.00182 14 4XZ -0.00000 -0.00000 -0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00000 16 2 H 1S 0.01002 -0.00041 0.00000 -0.00000 0.00000 17 2S 0.00899 -0.00100 0.00000 -0.00000 0.00000 18 3 H 1S -0.00015 -0.00041 0.00414 0.00000 -0.00000 19 2S -0.00120 -0.00100 0.00135 0.00000 0.00000 20 4 H 1S -0.00015 -0.00041 0.00414 -0.00000 -0.00000 21 2S -0.00120 -0.00100 0.00135 -0.00000 -0.00000 16 17 18 19 20 16 2 H 1S 0.20778 17 2S 0.12615 0.18146 18 3 H 1S -0.00014 -0.00398 0.20778 19 2S -0.00398 -0.01663 0.12615 0.18146 20 4 H 1S -0.00014 -0.00398 -0.00014 -0.00398 0.20778 21 2S -0.00398 -0.01663 -0.00398 -0.01663 0.12615 21 21 2S 0.18146 Gross orbital populations: 1 1 1 B 1S 1.99152 2 2S 0.58448 3 2PX 0.68320 4 2PY 0.68320 5 2PZ 0.00000 6 3S 0.53433 7 3PX 0.23083 8 3PY 0.23083 9 3PZ 0.00000 10 4XX 0.03245 11 4YY 0.03245 12 4ZZ -0.01695 13 4XY 0.01281 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52195 17 2S 0.47834 18 3 H 1S 0.52195 19 2S 0.47834 20 4 H 1S 0.52195 21 2S 0.47834 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.774552 0.408201 0.408201 0.408201 2 H 0.408201 0.641523 -0.024721 -0.024721 3 H 0.408201 -0.024721 0.641523 -0.024721 4 H 0.408201 -0.024721 -0.024721 0.641523 Mulliken charges: 1 1 B 0.000845 2 H -0.000282 3 H -0.000282 4 H -0.000282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.000000 Electronic spatial extent (au): = 33.8861 Charge= 0.0000 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= -9.0317 YY= -9.0317 ZZ= -6.9769 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6850 YY= -0.6850 ZZ= 1.3699 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0985 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0985 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.4842 YYYY= -22.4842 ZZZZ= -6.6291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4947 XXZZ= -5.0687 YYZZ= -5.0687 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.416551197302D+00 E-N=-7.539625575348D+01 KE= 2.631416830737D+01 Symmetry A1 KE= 2.485533740328D+01 Symmetry A2 KE= 1.928468748436D-34 Symmetry B1 KE= 1.458830904090D+00 Symmetry B2 KE= 2.543258310810D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771554 10.797313 2 (A1')--O -0.512825 0.900940 3 (E')--O -0.351403 0.729415 4 (E')--O -0.351403 0.729415 5 (A2")--V -0.065491 0.639751 6 (A1')--V 0.167727 0.934526 7 (E')--V 0.180117 0.643191 8 (E')--V 0.180117 0.643191 9 (E')--V 0.383977 1.291624 10 (E')--V 0.383977 1.291624 11 (A2")--V 0.444532 1.584999 12 (A1')--V 0.473622 1.101396 13 (E')--V 0.916474 2.157956 14 (E')--V 0.916474 2.157956 15 (A1')--V 0.920382 2.234795 16 (E")--V 1.253047 2.100000 17 (E")--V 1.253047 2.100000 18 (A1')--V 1.587269 2.590601 19 (E')--V 1.749816 2.927527 20 (E')--V 1.749816 2.927527 21 (A1')--V 3.395706 7.759416 Total kinetic energy from orbitals= 2.631416830737D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/509694/Gau-30648.EIn" output file "/scratch/webmo-13362/509694/Gau-30648.EOu" message file "/scratch/webmo-13362/509694/Gau-30648.EMs" fchk file "/scratch/webmo-13362/509694/Gau-30648.EFC" mat. el file "/scratch/webmo-13362/509694/Gau-30648.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/509694/Gau-30648.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 10 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 10 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 10 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 23 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 23 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 23 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 30 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 4 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 6 to matrix element file. Write BOND TYPES from file 0 offset 0 length 6 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 4 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 4 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 4 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 16 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 4 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 4 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 4 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 4 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 4 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 4 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 4 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 4 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 12 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 12 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 231 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 231 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 231 length 231 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 231 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 441 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 693 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 21 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 441 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 231 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 231 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 231 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 231 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** 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 ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: H3B mono-borane NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 B 1 s Cor( 1s) 1.99999 -6.77153 2 B 1 s Val( 2s) 0.98877 -0.06819 3 B 1 s Ryd( 3s) 0.00000 1.20547 4 B 1 s Ryd( 4s) 0.00000 2.72177 5 B 1 px Val( 2p) 0.85561 0.10411 6 B 1 px Ryd( 3p) 0.00000 0.37651 7 B 1 py Val( 2p) 0.85561 0.10411 8 B 1 py Ryd( 3p) 0.00000 0.37651 9 B 1 pz Val( 2p) 0.00000 -0.03700 10 B 1 pz Ryd( 3p) 0.00000 0.41604 11 B 1 dxy Ryd( 3d) 0.00192 1.63812 12 B 1 dxz Ryd( 3d) 0.00000 1.25305 13 B 1 dyz Ryd( 3d) 0.00000 1.25305 14 B 1 dx2y2 Ryd( 3d) 0.00192 1.63812 15 B 1 dz2 Ryd( 3d) 0.00116 1.53343 16 H 2 s Val( 1s) 1.09833 -0.02530 17 H 2 s Ryd( 2s) 0.00000 0.74525 18 H 3 s Val( 1s) 1.09833 -0.02530 19 H 3 s Ryd( 2s) 0.00000 0.74525 20 H 4 s Val( 1s) 1.09833 -0.02530 21 H 4 s Ryd( 2s) 0.00000 0.74525 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- B 1 0.29501 1.99999 2.69999 0.00500 4.70499 H 2 -0.09834 0.00000 1.09833 0.00000 1.09834 H 3 -0.09834 0.00000 1.09833 0.00000 1.09834 H 4 -0.09834 0.00000 1.09833 0.00000 1.09834 ==================================================================== * Total * 0.00000 1.99999 5.99499 0.00501 8.00000 Natural Population --------------------------------------------------------- Core 1.99999 ( 99.9997% of 2) Valence 5.99499 ( 99.9165% of 6) Natural Minimal Basis 7.99499 ( 99.9373% of 8) Natural Rydberg Basis 0.00501 ( 0.0627% of 8) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2s( 0.99)2p( 1.71)3d( 0.01) H 2 1s( 1.10) H 3 1s( 1.10) H 4 1s( 1.10) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 7.99411 0.00589 1 3 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 1.99999 (100.000% of 2) Valence Lewis 5.99411 ( 99.902% of 6) ================== ============================= Total Lewis 7.99411 ( 99.926% of 8) ----------------------------------------------------- Valence non-Lewis 0.00588 ( 0.074% of 8) Rydberg non-Lewis 0.00001 ( 0.000% of 8) ================== ============================= Total non-Lewis 0.00589 ( 0.074% of 8) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) B 1 s(100.00%) 1.0000 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 2. (1.99804) BD ( 1) B 1- H 2 ( 45.07%) 0.6714* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5770 0.0000 0.0000 0.0000 0.0000 0.8156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0387 -0.0197 ( 54.93%) 0.7411* H 2 s(100.00%) 1.0000 -0.0001 3. (1.99804) BD ( 1) B 1- H 3 ( 45.07%) 0.6714* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5770 0.0000 0.0000 0.7063 0.0000 -0.4078 0.0000 0.0000 0.0000 -0.0335 0.0000 0.0000 0.0193 -0.0197 ( 54.93%) 0.7411* H 3 s(100.00%) 1.0000 -0.0001 4. (1.99804) BD ( 1) B 1- H 4 ( 45.07%) 0.6714* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 0.5770 0.0000 0.0000 -0.7063 0.0000 -0.4078 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 0.0193 -0.0197 ( 54.93%) 0.7411* H 4 s(100.00%) 1.0000 -0.0001 ---------------- non-Lewis ---------------------------------------------------- 5. (0.00000) LV ( 1) B 1 s( 0.00%)p 1.00(100.00%) 6. (0.00196) BD*( 1) B 1- H 2 ( 54.93%) 0.7411* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5770 0.0000 0.0000 0.0000 0.0000 -0.8156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0387 0.0197 ( 45.07%) -0.6714* H 2 s(100.00%) -1.0000 0.0001 7. (0.00196) BD*( 1) B 1- H 3 ( 54.93%) 0.7411* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5770 0.0000 0.0000 -0.7063 0.0000 0.4078 0.0000 0.0000 0.0000 0.0335 0.0000 0.0000 -0.0193 0.0197 ( 45.07%) -0.6714* H 3 s(100.00%) -1.0000 0.0001 8. (0.00196) BD*( 1) B 1- H 4 ( 54.93%) 0.7411* B 1 s( 33.29%)p 2.00( 66.52%)d 0.01( 0.19%) 0.0000 -0.5770 0.0000 0.0000 0.7063 0.0000 0.4078 0.0000 0.0000 0.0000 -0.0335 0.0000 0.0000 -0.0193 0.0197 ( 45.07%) -0.6714* H 4 s(100.00%) -1.0000 0.0001 9. (0.00000) RY ( 1) B 1 s( 77.59%)p 0.00( 0.00%)d 0.29( 22.41%) 10. (0.00000) RY ( 2) B 1 s(100.00%) 11. (0.00000) RY ( 3) B 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY ( 4) B 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 5) B 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY ( 6) B 1 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 15. (0.00000) RY ( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY ( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY ( 9) B 1 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 18. (0.00000) RY (10) B 1 s( 22.53%)p 0.00( 0.00%)d 3.44( 77.47%) 19. (0.00000) RY ( 1) H 2 s(100.00%) 20. (0.00000) RY ( 1) H 3 s(100.00%) 21. (0.00000) RY ( 1) H 4 s(100.00%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-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(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 2. BD ( 1) B 1- H 2 7. BD*( 1) B 1- H 3 0.56 0.84 0.019 2. BD ( 1) B 1- H 2 8. BD*( 1) B 1- H 4 0.56 0.84 0.019 3. BD ( 1) B 1- H 3 6. BD*( 1) B 1- H 2 0.56 0.84 0.019 3. BD ( 1) B 1- H 3 8. BD*( 1) B 1- H 4 0.56 0.84 0.019 4. BD ( 1) B 1- H 4 6. BD*( 1) B 1- H 2 0.56 0.84 0.019 4. BD ( 1) B 1- H 4 7. BD*( 1) B 1- H 3 0.56 0.84 0.019 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H3B) ------ Lewis -------------------------------------- 1. CR ( 1) B 1 1.99999 -6.77153 2. BD ( 1) B 1- H 2 1.99804 -0.40434 7(g),8(g) 3. BD ( 1) B 1- H 3 1.99804 -0.40434 6(g),8(g) 4. BD ( 1) B 1- H 4 1.99804 -0.40434 6(g),7(g) ------ non-Lewis ---------------------------------- 5. LV ( 1) B 1 0.00000 -0.03700 6. BD*( 1) B 1- H 2 0.00196 0.43419 7. BD*( 1) B 1- H 3 0.00196 0.43419 8. BD*( 1) B 1- H 4 0.00196 0.43419 9. RY ( 1) B 1 0.00000 1.24627 10. RY ( 2) B 1 0.00000 2.72177 11. RY ( 3) B 1 0.00000 0.37651 12. RY ( 4) B 1 0.00000 0.37651 13. RY ( 5) B 1 0.00000 0.41604 14. RY ( 6) B 1 0.00000 1.62730 15. RY ( 7) B 1 0.00000 1.25305 16. RY ( 8) B 1 0.00000 1.25305 17. RY ( 9) B 1 0.00000 1.62730 18. RY (10) B 1 0.00000 1.48874 19. RY ( 1) H 2 0.00000 0.74529 20. RY ( 1) H 3 0.00000 0.74529 21. RY ( 1) H 4 0.00000 0.74529 ------------------------------- Total Lewis 7.99411 ( 99.9263%) Valence non-Lewis 0.00588 ( 0.0735%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 3 S 1 4 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 D3h symmetry, 12 symmetry operator(s), 6 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.01811853 1 1 0 0 0 1.000 1.000 QPNRT(1/1): D(0)=0.01811853; D(w)=0.01811853; dbmax=1.000; dbrms=1.000 Timing(sec): search=0.00; Gram matrix=0.00; minimize=0.00; other=0.12 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 ---- --- --- --- --- 1. B 0 1 1 1 2. H 1 0 0 0 3. H 1 0 0 0 4. H 1 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 100.00 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 ---- ------ ------ ------ ------ 1. B t 0.0000 1.0000 1.0000 1.0000 c --- 0.9015 0.9015 0.9015 i --- 0.0985 0.0985 0.0985 2. H t 1.0000 0.0000 0.0000 0.0000 c 0.9015 --- 0.0000 0.0000 i 0.0985 --- 0.0000 0.0000 3. H t 1.0000 0.0000 0.0000 0.0000 c 0.9015 0.0000 --- 0.0000 i 0.0985 0.0000 --- 0.0000 4. H t 1.0000 0.0000 0.0000 0.0000 c 0.9015 0.0000 0.0000 --- i 0.0985 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. B 3.0000 2.7044 0.2956 6.0000 2. H 1.0000 0.9015 0.0985 2.0000 3. H 1.0000 0.9015 0.0985 2.0000 4. H 1.0000 0.9015 0.0985 2.0000 $NRTSTR STR ! Wgt=100.00%; rhoNL=0.00589; D(0)=0.01812 BOND S 1 2 S 1 3 S 1 4 END END $END NBO analysis completed in 0.16 CPU seconds (0 wall seconds) Maximum scratch memory used by NBO was 50783083 words (387.44 MB) Maximum scratch memory used by G16NBO was 8886 words (0.07 MB) Opening RunExU unformatted file "/scratch/webmo-13362/509694/Gau-30648.EUF" Read unf file /scratch/webmo-13362/509694/Gau-30648.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title H3B mono-borane NAtoms= 4 NBasis= 21 NBsUse= 21 ICharg= 0 Multip= 1 NE= 8 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 4 LenBuf= 4000 NRI=1 N= 4 Recovered energy= -26.6130000917 dipole= 0.000000000000 0.000000000000 -0.000000000000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\B1H3\BESSELMAN\25-Jul-2020\0\\ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\H3 B mono-borane\\0,1\B\H,1,1.193846\H,1,1.193846031,2,119.9999991\H,1,1. 193846031,2,119.9999991,3,180.,0\\Version=ES64L-G16RevC.01\State=1-A1' \HF=-26.6130001\RMSD=1.491e-09\Dipole=0.,0.,0.\Quadrupole=-0.5092472,1 .0184944,-0.5092472,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@ The archive entry for this job was punched. FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 23.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 10:18:34 2020.