Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/609283/Gau-13829.inp" -scrdir="/scratch/webmo-5066/609283/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13830. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 11-Mar-2019 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ----------------------------------------------------------------- 1/38=1,57=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=2/1,7; 99/5=1,9=1/99; ----------- Borohydride ----------- 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 1.21004 B2 1.21004 B3 1.21004 B4 1.21004 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 1.210036 3 1 0 1.140832 0.000000 -0.403345 4 1 0 -0.570416 -0.987990 -0.403345 5 1 0 -0.570416 0.987990 -0.403345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210036 0.000000 3 H 1.210036 1.975980 0.000000 4 H 1.210036 1.975980 1.975980 0.000000 5 H 1.210036 1.975980 1.975980 1.975980 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 0.698614 0.698614 0.698614 3 1 0 -0.698614 -0.698614 0.698614 4 1 0 -0.698614 0.698614 -0.698614 5 1 0 0.698614 -0.698614 -0.698614 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4301785 128.4301785 128.4301785 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 10.3533038797 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= 23 RedAO= T EigKep= 1.17D-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=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) (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=903456. 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) = -27.2456516342 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0054 ********************************************************************** 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 -- -6.40656 -0.22862 -0.03138 -0.03138 -0.03138 Alpha virt. eigenvalues -- 0.42418 0.42418 0.42418 0.44732 0.67382 Alpha virt. eigenvalues -- 0.67382 0.67382 0.96343 1.17503 1.17503 Alpha virt. eigenvalues -- 1.17503 1.29032 1.56866 1.56866 2.12047 Alpha virt. eigenvalues -- 2.12047 2.12047 3.80070 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -6.40656 -0.22862 -0.03138 -0.03138 -0.03138 1 1 B 1S 0.99291 -0.18747 0.00000 0.00000 0.00000 2 2S 0.05642 0.27598 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.34082 4 2PY 0.00000 0.00000 0.00000 0.34082 0.00000 5 2PZ 0.00000 0.00000 0.34082 0.00000 0.00000 6 3S -0.02713 0.17567 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.15290 8 3PY 0.00000 0.00000 0.00000 0.15290 0.00000 9 3PZ 0.00000 0.00000 0.15290 0.00000 0.00000 10 4XX -0.00914 0.00917 0.00000 0.00000 0.00000 11 4YY -0.00914 0.00917 0.00000 0.00000 0.00000 12 4ZZ -0.00914 0.00917 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02675 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.02675 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02675 16 2 H 1S -0.00076 0.13990 0.16374 0.16374 0.16374 17 2S 0.00522 0.13495 0.22386 0.22386 0.22386 18 3 H 1S -0.00076 0.13990 0.16374 -0.16374 -0.16374 19 2S 0.00522 0.13495 0.22386 -0.22386 -0.22386 20 4 H 1S -0.00076 0.13990 -0.16374 0.16374 -0.16374 21 2S 0.00522 0.13495 -0.22386 0.22386 -0.22386 22 5 H 1S -0.00076 0.13990 -0.16374 -0.16374 0.16374 23 2S 0.00522 0.13495 -0.22386 -0.22386 0.22386 6 7 8 9 10 (T2)--V (T2)--V (T2)--V (A1)--V (T2)--V Eigenvalues -- 0.42418 0.42418 0.42418 0.44732 0.67382 1 1 B 1S 0.00000 0.00000 0.00000 -0.19110 0.00000 2 2S 0.00000 0.00000 0.00000 0.21804 0.00000 3 2PX 0.00000 0.23870 0.00000 0.00000 -1.03880 4 2PY 0.23870 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.23870 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 3.50487 0.00000 7 3PX 0.00000 1.76708 0.00000 0.00000 1.08235 8 3PY 1.76708 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 1.76708 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.03070 0.00000 11 4YY 0.00000 0.00000 0.00000 0.03070 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.03070 0.00000 13 4XY 0.00000 0.00000 -0.01038 0.00000 0.00000 14 4XZ -0.01038 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.01038 0.00000 0.00000 -0.06369 16 2 H 1S -0.05728 -0.05728 -0.05728 0.03166 -0.16285 17 2S -1.08833 -1.08833 -1.08833 -1.37310 0.10240 18 3 H 1S 0.05728 0.05728 -0.05728 0.03166 0.16285 19 2S 1.08833 1.08833 -1.08833 -1.37310 -0.10240 20 4 H 1S -0.05728 0.05728 0.05728 0.03166 0.16285 21 2S -1.08833 1.08833 1.08833 -1.37310 -0.10240 22 5 H 1S 0.05728 -0.05728 0.05728 0.03166 -0.16285 23 2S 1.08833 -1.08833 1.08833 -1.37310 0.10240 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.67382 0.67382 0.96343 1.17503 1.17503 1 1 B 1S 0.00000 0.00000 -0.13987 0.00000 0.00000 2 2S 0.00000 0.00000 -1.77965 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.68723 0.00000 4 2PY 0.00000 -1.03880 0.00000 0.00000 0.00000 5 2PZ -1.03880 0.00000 0.00000 0.00000 -0.68723 6 3S 0.00000 0.00000 5.27494 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.22919 0.00000 8 3PY 0.00000 1.08235 0.00000 0.00000 0.00000 9 3PZ 1.08235 0.00000 0.00000 0.00000 1.22919 10 4XX 0.00000 0.00000 -0.07348 0.00000 0.00000 11 4YY 0.00000 0.00000 -0.07348 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.07348 0.00000 0.00000 13 4XY -0.06369 0.00000 0.00000 0.00000 0.36334 14 4XZ 0.00000 -0.06369 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.36334 0.00000 16 2 H 1S -0.16285 -0.16285 -0.34175 0.53300 0.53300 17 2S 0.10240 0.10240 -1.06635 -1.00455 -1.00455 18 3 H 1S -0.16285 0.16285 -0.34175 -0.53300 0.53300 19 2S 0.10240 -0.10240 -1.06635 1.00455 -1.00455 20 4 H 1S 0.16285 -0.16285 -0.34175 -0.53300 -0.53300 21 2S -0.10240 0.10240 -1.06635 1.00455 1.00455 22 5 H 1S 0.16285 0.16285 -0.34175 0.53300 -0.53300 23 2S -0.10240 -0.10240 -1.06635 -1.00455 1.00455 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.17503 1.29032 1.56866 1.56866 2.12047 1 1 B 1S 0.00000 0.04683 -0.00000 -0.00000 0.00000 2 2S 0.00000 -1.77696 0.00000 -0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.68723 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.27741 6 3S 0.00000 4.44063 -0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 1.22919 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.21555 10 4XX 0.00000 -0.02030 0.98484 -0.17345 0.00000 11 4YY 0.00000 -0.02030 -0.64263 -0.76617 0.00000 12 4ZZ 0.00000 -0.02030 -0.34221 0.93962 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 1.11555 14 4XZ 0.36334 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.53300 0.58352 -0.00000 0.00000 -0.52756 17 2S -1.00455 -1.38117 0.00000 -0.00000 0.14030 18 3 H 1S -0.53300 0.58352 -0.00000 0.00000 -0.52756 19 2S 1.00455 -1.38117 0.00000 -0.00000 0.14030 20 4 H 1S 0.53300 0.58352 -0.00000 0.00000 0.52756 21 2S -1.00455 -1.38117 0.00000 -0.00000 -0.14030 22 5 H 1S -0.53300 0.58352 -0.00000 0.00000 0.52756 23 2S 1.00455 -1.38117 0.00000 -0.00000 -0.14030 21 22 23 (T2)--V (T2)--V (A1)--V Eigenvalues -- 2.12047 2.12047 3.80070 1 1 B 1S 0.00000 0.00000 -0.49513 2 2S 0.00000 0.00000 4.03032 3 2PX 0.00000 0.27741 0.00000 4 2PY 0.27741 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.84784 7 3PX 0.00000 0.21555 0.00000 8 3PY 0.21555 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -2.13163 11 4YY 0.00000 0.00000 -2.13163 12 4ZZ 0.00000 0.00000 -2.13163 13 4XY 0.00000 0.00000 0.00000 14 4XZ 1.11555 0.00000 0.00000 15 4YZ 0.00000 1.11555 0.00000 16 2 H 1S -0.52756 -0.52756 0.17731 17 2S 0.14030 0.14030 -0.50397 18 3 H 1S 0.52756 0.52756 0.17731 19 2S -0.14030 -0.14030 -0.50397 20 4 H 1S -0.52756 0.52756 0.17731 21 2S 0.14030 -0.14030 -0.50397 22 5 H 1S 0.52756 -0.52756 0.17731 23 2S -0.14030 0.14030 -0.50397 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04205 2 2S 0.00856 0.15870 3 2PX 0.00000 0.00000 0.23232 4 2PY 0.00000 0.00000 0.00000 0.23232 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.23232 6 3S -0.11974 0.09390 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10422 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10422 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.10422 10 4XX -0.02160 0.00403 -0.00000 0.00000 0.00000 11 4YY -0.02160 0.00403 0.00000 0.00000 0.00000 12 4ZZ -0.02160 0.00403 0.00000 0.00000 0.00000 13 4XY -0.00000 0.00000 0.00000 0.00000 0.01823 14 4XZ -0.00000 0.00000 0.00000 0.01823 0.00000 15 4YZ -0.00000 0.00000 0.01823 0.00000 0.00000 16 2 H 1S -0.05396 0.07713 0.11161 0.11161 0.11161 17 2S -0.04023 0.07508 0.15259 0.15259 0.15259 18 3 H 1S -0.05396 0.07713 -0.11161 -0.11161 0.11161 19 2S -0.04023 0.07508 -0.15259 -0.15259 0.15259 20 4 H 1S -0.05396 0.07713 -0.11161 0.11161 -0.11161 21 2S -0.04023 0.07508 -0.15259 0.15259 -0.15259 22 5 H 1S -0.05396 0.07713 0.11161 -0.11161 -0.11161 23 2S -0.04023 0.07508 0.15259 -0.15259 -0.15259 6 7 8 9 10 6 3S 0.06319 7 3PX 0.00000 0.04676 8 3PY 0.00000 0.00000 0.04676 9 3PZ 0.00000 0.00000 0.00000 0.04676 10 4XX 0.00372 -0.00000 0.00000 0.00000 0.00034 11 4YY 0.00372 0.00000 0.00000 0.00000 0.00034 12 4ZZ 0.00372 0.00000 0.00000 0.00000 0.00034 13 4XY 0.00000 0.00000 0.00000 0.00818 0.00000 14 4XZ 0.00000 0.00000 0.00818 0.00000 0.00000 15 4YZ 0.00000 0.00818 0.00000 0.00000 0.00000 16 2 H 1S 0.04919 0.05007 0.05007 0.05007 0.00258 17 2S 0.04713 0.06846 0.06846 0.06846 0.00238 18 3 H 1S 0.04919 -0.05007 -0.05007 0.05007 0.00258 19 2S 0.04713 -0.06846 -0.06846 0.06846 0.00238 20 4 H 1S 0.04919 -0.05007 0.05007 -0.05007 0.00258 21 2S 0.04713 -0.06846 0.06846 -0.06846 0.00238 22 5 H 1S 0.04919 0.05007 -0.05007 -0.05007 0.00258 23 2S 0.04713 0.06846 -0.06846 -0.06846 0.00238 11 12 13 14 15 11 4YY 0.00034 12 4ZZ 0.00034 0.00034 13 4XY 0.00000 0.00000 0.00143 14 4XZ 0.00000 0.00000 0.00000 0.00143 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 16 2 H 1S 0.00258 0.00258 0.00876 0.00876 0.00876 17 2S 0.00238 0.00238 0.01198 0.01198 0.01198 18 3 H 1S 0.00258 0.00258 0.00876 -0.00876 -0.00876 19 2S 0.00238 0.00238 0.01198 -0.01198 -0.01198 20 4 H 1S 0.00258 0.00258 -0.00876 0.00876 -0.00876 21 2S 0.00238 0.00238 -0.01198 0.01198 -0.01198 22 5 H 1S 0.00258 0.00258 -0.00876 -0.00876 0.00876 23 2S 0.00238 0.00238 -0.01198 -0.01198 0.01198 16 17 18 19 20 16 2 H 1S 0.20001 17 2S 0.25767 0.33715 18 3 H 1S -0.01448 -0.03556 0.20001 19 2S -0.03556 -0.06375 0.25767 0.33715 20 4 H 1S -0.01448 -0.03556 -0.01448 -0.03556 0.20001 21 2S -0.03556 -0.06375 -0.03556 -0.06375 0.25767 22 5 H 1S -0.01448 -0.03556 -0.01448 -0.03556 -0.01448 23 2S -0.03556 -0.06375 -0.03556 -0.06375 -0.03556 21 22 23 21 2S 0.33715 22 5 H 1S -0.03556 0.20001 23 2S -0.06375 0.25767 0.33715 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04205 2 2S 0.00191 0.15870 3 2PX 0.00000 0.00000 0.23232 4 2PY 0.00000 0.00000 0.00000 0.23232 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.23232 6 3S -0.02379 0.07961 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06500 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06500 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06500 10 4XX -0.00197 0.00291 0.00000 0.00000 0.00000 11 4YY -0.00197 0.00291 0.00000 0.00000 0.00000 12 4ZZ -0.00197 0.00291 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 -0.00148 0.02093 0.02530 0.02530 0.02530 17 2S -0.00423 0.03883 0.03185 0.03185 0.03185 18 3 H 1S -0.00148 0.02093 0.02530 0.02530 0.02530 19 2S -0.00423 0.03883 0.03185 0.03185 0.03185 20 4 H 1S -0.00148 0.02093 0.02530 0.02530 0.02530 21 2S -0.00423 0.03883 0.03185 0.03185 0.03185 22 5 H 1S -0.00148 0.02093 0.02530 0.02530 0.02530 23 2S -0.00423 0.03883 0.03185 0.03185 0.03185 6 7 8 9 10 6 3S 0.06319 7 3PX 0.00000 0.04676 8 3PY 0.00000 0.00000 0.04676 9 3PZ 0.00000 0.00000 0.00000 0.04676 10 4XX 0.00234 0.00000 0.00000 0.00000 0.00034 11 4YY 0.00234 0.00000 0.00000 0.00000 0.00011 12 4ZZ 0.00234 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 0.01638 0.01327 0.01327 0.01327 0.00056 17 2S 0.03217 0.02459 0.02459 0.02459 0.00092 18 3 H 1S 0.01638 0.01327 0.01327 0.01327 0.00056 19 2S 0.03217 0.02459 0.02459 0.02459 0.00092 20 4 H 1S 0.01638 0.01327 0.01327 0.01327 0.00056 21 2S 0.03217 0.02459 0.02459 0.02459 0.00092 22 5 H 1S 0.01638 0.01327 0.01327 0.01327 0.00056 23 2S 0.03217 0.02459 0.02459 0.02459 0.00092 11 12 13 14 15 11 4YY 0.00034 12 4ZZ 0.00011 0.00034 13 4XY 0.00000 0.00000 0.00143 14 4XZ 0.00000 0.00000 0.00000 0.00143 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 16 2 H 1S 0.00056 0.00056 0.00187 0.00187 0.00187 17 2S 0.00092 0.00092 0.00085 0.00085 0.00085 18 3 H 1S 0.00056 0.00056 0.00187 0.00187 0.00187 19 2S 0.00092 0.00092 0.00085 0.00085 0.00085 20 4 H 1S 0.00056 0.00056 0.00187 0.00187 0.00187 21 2S 0.00092 0.00092 0.00085 0.00085 0.00085 22 5 H 1S 0.00056 0.00056 0.00187 0.00187 0.00187 23 2S 0.00092 0.00092 0.00085 0.00085 0.00085 16 17 18 19 20 16 2 H 1S 0.20001 17 2S 0.16963 0.33715 18 3 H 1S -0.00011 -0.00376 0.20001 19 2S -0.00376 -0.02071 0.16963 0.33715 20 4 H 1S -0.00011 -0.00376 -0.00011 -0.00376 0.20001 21 2S -0.00376 -0.02071 -0.00376 -0.02071 0.16963 22 5 H 1S -0.00011 -0.00376 -0.00011 -0.00376 -0.00011 23 2S -0.00376 -0.02071 -0.00376 -0.02071 -0.00376 21 22 23 21 2S 0.33715 22 5 H 1S -0.00376 0.20001 23 2S -0.02071 0.16963 0.33715 Gross orbital populations: 1 1 1 B 1S 1.99144 2 2S 0.48796 3 2PX 0.52592 4 2PY 0.52592 5 2PZ 0.52592 6 3S 0.32022 7 3PX 0.26322 8 3PY 0.26322 9 3PZ 0.26322 10 4XX 0.00977 11 4YY 0.00977 12 4ZZ 0.00977 13 4XY 0.01235 14 4XZ 0.01235 15 4YZ 0.01235 16 2 H 1S 0.51686 17 2S 0.67480 18 3 H 1S 0.51686 19 2S 0.67480 20 4 H 1S 0.51686 21 2S 0.67480 22 5 H 1S 0.51686 23 2S 0.67480 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.632315 0.400270 0.400270 0.400270 0.400270 2 H 0.400270 0.876405 -0.028342 -0.028342 -0.028342 3 H 0.400270 -0.028342 0.876405 -0.028342 -0.028342 4 H 0.400270 -0.028342 -0.028342 0.876405 -0.028342 5 H 0.400270 -0.028342 -0.028342 -0.028342 0.876405 Mulliken charges: 1 1 B -0.233396 2 H -0.191651 3 H -0.191651 4 H -0.191651 5 H -0.191651 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 51.4837 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= -13.7054 YY= -13.7054 ZZ= -13.7054 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= -1.3905 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.1077 YYYY= -31.1077 ZZZZ= -31.1077 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -10.7614 XXZZ= -10.7614 YYZZ= -10.7614 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.035330387970D+01 E-N=-8.545499612364D+01 KE= 2.709924906937D+01 Symmetry A KE= 2.319582112294D+01 Symmetry B1 KE= 1.301142648813D+00 Symmetry B2 KE= 1.301142648813D+00 Symmetry B3 KE= 1.301142648813D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -6.406560 10.797856 2 (A1)--O -0.228618 0.800055 3 (T2)--O -0.031377 0.650571 4 (T2)--O -0.031377 0.650571 5 (T2)--O -0.031377 0.650571 6 (T2)--V 0.424180 0.574091 7 (T2)--V 0.424180 0.574091 8 (T2)--V 0.424180 0.574091 9 (A1)--V 0.447317 0.996345 10 (T2)--V 0.673816 1.394860 11 (T2)--V 0.673816 1.394860 12 (T2)--V 0.673816 1.394860 13 (A1)--V 0.963429 1.290913 14 (T2)--V 1.175033 2.153406 15 (T2)--V 1.175033 2.153406 16 (T2)--V 1.175033 2.153406 17 (A1)--V 1.290322 2.557641 18 (E)--V 1.568664 2.100000 19 (E)--V 1.568664 2.100000 20 (T2)--V 2.120468 2.954928 21 (T2)--V 2.120468 2.954928 22 (T2)--V 2.120468 2.954928 23 (A1)--V 3.800699 7.894055 Total kinetic energy from orbitals= 2.709924906937D+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: Borohydride Storage needed: 1763 in NPA, 2225 in NBO ( 104857425 available) GSVD: LWork= 295 too small for GESVD, short by 389 words or 389 for optimal perf. GSVD: LWork= 337 too small for GESVD, short by 263 words or 263 for optimal perf. GSVD: LWork= 409 too small for GESVD, short by 29 words or 29 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99967 -6.31070 2 B 1 S Val( 2S) 0.85111 0.30484 3 B 1 S Ryd( 3S) 0.00000 0.99522 4 B 1 S Ryd( 4S) 0.00000 3.77616 5 B 1 px Val( 2p) 0.92701 0.33107 6 B 1 px Ryd( 3p) 0.00000 0.66791 7 B 1 py Val( 2p) 0.92701 0.33107 8 B 1 py Ryd( 3p) 0.00000 0.66791 9 B 1 pz Val( 2p) 0.92701 0.33107 10 B 1 pz Ryd( 3p) 0.00000 0.66791 11 B 1 dxy Ryd( 3d) 0.00104 2.02462 12 B 1 dxz Ryd( 3d) 0.00104 2.02462 13 B 1 dyz Ryd( 3d) 0.00104 2.02462 14 B 1 dx2y2 Ryd( 3d) 0.00000 1.56866 15 B 1 dz2 Ryd( 3d) 0.00000 1.56866 16 H 2 S Val( 1S) 1.09115 0.25141 17 H 2 S Ryd( 2S) 0.00012 1.02776 18 H 3 S Val( 1S) 1.09115 0.25141 19 H 3 S Ryd( 2S) 0.00012 1.02776 20 H 4 S Val( 1S) 1.09115 0.25141 21 H 4 S Ryd( 2S) 0.00012 1.02776 22 H 5 S Val( 1S) 1.09115 0.25141 23 H 5 S Ryd( 2S) 0.00012 1.02776 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.63494 1.99967 3.63216 0.00311 5.63494 H 2 -0.09127 0.00000 1.09115 0.00012 1.09127 H 3 -0.09127 0.00000 1.09115 0.00012 1.09127 H 4 -0.09127 0.00000 1.09115 0.00012 1.09127 H 5 -0.09127 0.00000 1.09115 0.00012 1.09127 ======================================================================= * Total * -1.00000 1.99967 7.99676 0.00358 10.00000 Natural Population -------------------------------------------------------- Core 1.99967 ( 99.9834% of 2) Valence 7.99676 ( 99.9594% of 8) Natural Minimal Basis 9.99642 ( 99.9642% of 10) Natural Rydberg Basis 0.00358 ( 0.0358% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 2.78) H 2 1S( 1.09) H 3 1S( 1.09) H 4 1S( 1.09) H 5 1S( 1.09) 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 9.99729 0.00271 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99967 ( 99.983% of 2) Valence Lewis 7.99762 ( 99.970% of 8) ================== ============================ Total Lewis 9.99729 ( 99.973% of 10) ----------------------------------------------------- Valence non-Lewis 0.00225 ( 0.022% of 10) Rydberg non-Lewis 0.00047 ( 0.005% of 10) ================== ============================ Total non-Lewis 0.00271 ( 0.027% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99940) BD ( 1) B 1 - H 2 ( 45.44%) 0.6741* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 0.4997 0.0000 0.4997 0.0000 0.4997 0.0000 0.0167 0.0167 0.0167 0.0000 0.0000 ( 54.56%) 0.7387* H 2 s(100.00%) 1.0000 -0.0002 2. (1.99940) BD ( 1) B 1 - H 3 ( 45.44%) 0.6741* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 -0.4997 0.0000 -0.4997 0.0000 0.4997 0.0000 0.0167 -0.0167 -0.0167 0.0000 0.0000 ( 54.56%) 0.7387* H 3 s(100.00%) 1.0000 -0.0002 3. (1.99940) BD ( 1) B 1 - H 4 ( 45.44%) 0.6741* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 -0.4997 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.0167 0.0167 -0.0167 0.0000 0.0000 ( 54.56%) 0.7387* H 4 s(100.00%) 1.0000 -0.0002 4. (1.99940) BD ( 1) B 1 - H 5 ( 45.44%) 0.6741* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.4997 0.0000 -0.0167 -0.0167 0.0167 0.0000 0.0000 ( 54.56%) 0.7387* H 5 s(100.00%) 1.0000 -0.0002 5. (1.99967) 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( 0.11%)d99.99( 99.89%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 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. (0.00012) RY*( 1) H 2 s(100.00%) 0.0002 1.0000 17. (0.00012) RY*( 1) H 3 s(100.00%) 0.0002 1.0000 18. (0.00012) RY*( 1) H 4 s(100.00%) 0.0002 1.0000 19. (0.00012) RY*( 1) H 5 s(100.00%) 0.0002 1.0000 20. (0.00056) BD*( 1) B 1 - H 2 ( 54.56%) 0.7387* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 0.4997 0.0000 0.4997 0.0000 0.4997 0.0000 0.0167 0.0167 0.0167 0.0000 0.0000 ( 45.44%) -0.6741* H 2 s(100.00%) 1.0000 -0.0002 21. (0.00056) BD*( 1) B 1 - H 3 ( 54.56%) 0.7387* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 -0.4997 0.0000 -0.4997 0.0000 0.4997 0.0000 0.0167 -0.0167 -0.0167 0.0000 0.0000 ( 45.44%) -0.6741* H 3 s(100.00%) 1.0000 -0.0002 22. (0.00056) BD*( 1) B 1 - H 4 ( 54.56%) 0.7387* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 -0.4997 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.0167 0.0167 -0.0167 0.0000 0.0000 ( 45.44%) -0.6741* H 4 s(100.00%) 1.0000 -0.0002 23. (0.00056) BD*( 1) B 1 - H 5 ( 54.56%) 0.7387* B 1 s( 25.00%)p 3.00( 74.92%)d 0.00( 0.08%) 0.0000 0.5000 0.0000 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.4997 0.0000 -0.0167 -0.0167 0.0167 0.0000 0.0000 ( 45.44%) -0.6741* H 5 s(100.00%) 1.0000 -0.0002 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 1.99940 -0.10405 2. BD ( 1) B 1 - H 3 1.99940 -0.10405 3. BD ( 1) B 1 - H 4 1.99940 -0.10405 4. BD ( 1) B 1 - H 5 1.99940 -0.10405 5. CR ( 1) B 1 1.99967 -6.31063 6. RY*( 1) B 1 0.00000 0.99522 7. RY*( 2) B 1 0.00000 3.77616 8. RY*( 3) B 1 0.00000 0.66791 9. RY*( 4) B 1 0.00000 0.66791 10. RY*( 5) B 1 0.00000 0.66791 11. RY*( 6) B 1 0.00000 2.01825 12. RY*( 7) B 1 0.00000 2.01825 13. RY*( 8) B 1 0.00000 2.01825 14. RY*( 9) B 1 0.00000 1.56866 15. RY*( 10) B 1 0.00000 1.56866 16. RY*( 1) H 2 0.00012 1.02784 17. RY*( 1) H 3 0.00012 1.02784 18. RY*( 1) H 4 0.00012 1.02784 19. RY*( 1) H 5 0.00012 1.02784 20. BD*( 1) B 1 - H 2 0.00056 0.68465 21. BD*( 1) B 1 - H 3 0.00056 0.68465 22. BD*( 1) B 1 - H 4 0.00056 0.68465 23. BD*( 1) B 1 - H 5 0.00056 0.68465 ------------------------------- Total Lewis 9.99729 ( 99.9729%) Valence non-Lewis 0.00225 ( 0.0225%) Rydberg non-Lewis 0.00047 ( 0.0047%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-2-48\SP\RB3LYP\6-31G(d)\B1H4(1-)\AVANAARTSEN\11-Mar-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivi ty\\Borohydride\\-1,1\B\H,1,1.21003552\H,1,1.21003552,2,109.47122063\H ,1,1.21003552,2,109.47122063,3,120.,0\H,1,1.21003552,2,109.47122063,3, -120.,0\\Version=ES64L-G16RevB.01\State=1-A1\HF=-27.2456516\RMSD=5.580 e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(B1),4C3(H1) ]\\@ UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 2.4 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 Mon Mar 11 22:26:40 2019.