Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/53928/Gau-5782.inp" -scrdir="/scratch/webmo-13362/53928/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5783. 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 5-Jan-2017 ****************************************** %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=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=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=2103/1,12; 99/5=1,9=1/99; ------- H4N(+1) ------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 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 1.02944 B2 1.02944 B3 1.02944 B4 1.02944 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.029443 3 1 0 0.970568 0.000000 -0.343148 4 1 0 -0.485284 -0.840536 -0.343148 5 1 0 -0.485284 0.840536 -0.343148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.029443 0.000000 3 H 1.029443 1.681073 0.000000 4 H 1.029443 1.681073 1.681073 0.000000 5 H 1.029443 1.681073 1.681073 1.681073 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),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 7 0 0.000000 0.000000 0.000000 2 1 0 0.594349 0.594349 0.594349 3 1 0 -0.594349 -0.594349 0.594349 4 1 0 -0.594349 0.594349 -0.594349 5 1 0 0.594349 -0.594349 -0.594349 --------------------------------------------------------------------- Rotational constants (GHZ): 177.4430499 177.4430499 177.4430499 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 0.4173511460D+04 0.1834772160D-02 0.6274579110D+03 0.1399462700D-01 0.1429020930D+03 0.6858655181D-01 0.4023432930D+02 0.2322408730D+00 0.1282021290D+02 0.4690699481D+00 0.4390437010D+01 0.3604551991D+00 SP 3 1.00 0.000000000000 0.1162636186D+02 -0.1149611817D+00 0.6757974388D-01 0.2716279807D+01 -0.1691174786D+00 0.3239072959D+00 0.7722183966D+00 0.1145851947D+01 0.7408951398D+00 SP 1 1.00 0.000000000000 0.2120314975D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+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 16.2819005149 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= 2.97D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (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=919898. 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) = -56.8938947152 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.71464 -1.24845 -0.82654 -0.82654 -0.82654 Alpha virt. eigenvalues -- -0.21083 -0.12974 -0.12974 -0.12974 0.34077 Alpha virt. eigenvalues -- 0.34077 0.34077 0.57141 0.57141 0.57141 Alpha virt. eigenvalues -- 0.60086 0.99424 1.24922 1.24922 1.98400 Alpha virt. eigenvalues -- 1.98400 1.98400 3.37977 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.71464 -1.24845 -0.82654 -0.82654 -0.82654 1 1 N 1S 0.99258 -0.20618 0.00000 0.00000 0.00000 2 2S 0.03493 0.44338 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.52782 4 2PY 0.00000 0.00000 0.00000 0.52782 0.00000 5 2PZ 0.00000 0.00000 0.52782 0.00000 0.00000 6 3S 0.00476 0.44803 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.30406 8 3PY 0.00000 0.00000 0.00000 0.30406 0.00000 9 3PZ 0.00000 0.00000 0.30406 0.00000 0.00000 10 4XX -0.00847 0.00758 0.00000 0.00000 0.00000 11 4YY -0.00847 0.00758 0.00000 0.00000 0.00000 12 4ZZ -0.00847 0.00758 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.02516 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.02516 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.02516 16 2 H 1S 0.00030 0.11714 0.16282 0.16282 0.16282 17 2S -0.00051 -0.00657 0.05021 0.05021 0.05021 18 3 H 1S 0.00030 0.11714 0.16282 -0.16282 -0.16282 19 2S -0.00051 -0.00657 0.05021 -0.05021 -0.05021 20 4 H 1S 0.00030 0.11714 -0.16282 0.16282 -0.16282 21 2S -0.00051 -0.00657 -0.05021 0.05021 -0.05021 22 5 H 1S 0.00030 0.11714 -0.16282 -0.16282 0.16282 23 2S -0.00051 -0.00657 -0.05021 -0.05021 0.05021 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.21083 -0.12974 -0.12974 -0.12974 0.34077 1 1 N 1S -0.13898 0.00000 0.00000 0.00000 0.00000 2 2S 0.27653 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.43626 0.00000 0.00000 4 2PY 0.00000 0.43626 0.00000 0.00000 -0.45574 5 2PZ 0.00000 0.00000 0.00000 0.43626 0.00000 6 3S 1.74997 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.93443 0.00000 0.00000 8 3PY 0.00000 0.93443 0.00000 0.00000 1.21873 9 3PZ 0.00000 0.00000 0.00000 0.93443 0.00000 10 4XX -0.02028 0.00000 0.00000 0.00000 0.00000 11 4YY -0.02028 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02028 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.03035 0.00000 14 4XZ 0.00000 -0.03035 0.00000 0.00000 -0.18827 15 4YZ 0.00000 0.00000 -0.03035 0.00000 0.00000 16 2 H 1S -0.08250 -0.12733 -0.12733 -0.12733 -0.43496 17 2S -0.69661 -0.91104 -0.91104 -0.91104 0.03732 18 3 H 1S -0.08250 0.12733 0.12733 -0.12733 0.43496 19 2S -0.69661 0.91104 0.91104 -0.91104 -0.03732 20 4 H 1S -0.08250 -0.12733 0.12733 0.12733 -0.43496 21 2S -0.69661 -0.91104 0.91104 0.91104 0.03732 22 5 H 1S -0.08250 0.12733 -0.12733 0.12733 0.43496 23 2S -0.69661 0.91104 -0.91104 0.91104 -0.03732 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.34077 0.34077 0.57141 0.57141 0.57141 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.45574 0.00000 0.00000 -0.91572 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.91572 5 2PZ 0.00000 -0.45574 -0.91572 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 1.21873 0.00000 0.00000 1.42550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.42550 9 3PZ 0.00000 1.21873 1.42550 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.18827 0.14659 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.14659 15 4YZ -0.18827 0.00000 0.00000 0.14659 0.00000 16 2 H 1S -0.43496 -0.43496 0.35750 0.35750 0.35750 17 2S 0.03732 0.03732 -0.97562 -0.97562 -0.97562 18 3 H 1S 0.43496 -0.43496 0.35750 -0.35750 -0.35750 19 2S -0.03732 0.03732 -0.97562 0.97562 0.97562 20 4 H 1S 0.43496 0.43496 -0.35750 -0.35750 0.35750 21 2S -0.03732 -0.03732 0.97562 0.97562 -0.97562 22 5 H 1S -0.43496 0.43496 -0.35750 0.35750 -0.35750 23 2S 0.03732 -0.03732 0.97562 -0.97562 0.97562 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.60086 0.99424 1.24922 1.24922 1.98400 1 1 N 1S 0.05778 -0.12213 0.00000 0.00000 0.00000 2 2S -0.93512 -1.62178 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.05915 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.68020 4.61606 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.70557 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.11438 -0.26095 0.98872 -0.14979 0.00000 11 4YY -0.11438 -0.26095 -0.62408 -0.78136 0.00000 12 4ZZ -0.11438 -0.26095 -0.36464 0.93115 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 1.18473 16 2 H 1S 0.57824 -0.50458 0.00000 0.00000 -0.56491 17 2S -0.60112 -0.63962 0.00000 0.00000 0.01136 18 3 H 1S 0.57824 -0.50458 0.00000 0.00000 0.56491 19 2S -0.60112 -0.63962 0.00000 0.00000 -0.01136 20 4 H 1S 0.57824 -0.50458 0.00000 0.00000 0.56491 21 2S -0.60112 -0.63962 0.00000 0.00000 -0.01136 22 5 H 1S 0.57824 -0.50458 0.00000 0.00000 -0.56491 23 2S -0.60112 -0.63962 0.00000 0.00000 0.01136 21 22 23 (T2)--V (T2)--V (A1)--V Eigenvalues -- 1.98400 1.98400 3.37977 1 1 N 1S 0.00000 0.00000 -0.48728 2 2S 0.00000 0.00000 1.04566 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.05915 0.00000 0.00000 5 2PZ 0.00000 0.05915 0.00000 6 3S 0.00000 0.00000 3.71963 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.70557 0.00000 0.00000 9 3PZ 0.00000 0.70557 0.00000 10 4XX 0.00000 0.00000 -1.56791 11 4YY 0.00000 0.00000 -1.56791 12 4ZZ 0.00000 0.00000 -1.56791 13 4XY 0.00000 1.18473 0.00000 14 4XZ 1.18473 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 16 2 H 1S -0.56491 -0.56491 0.11955 17 2S 0.01136 0.01136 -0.54333 18 3 H 1S 0.56491 -0.56491 0.11955 19 2S -0.01136 0.01136 -0.54333 20 4 H 1S -0.56491 0.56491 0.11955 21 2S 0.01136 -0.01136 -0.54333 22 5 H 1S 0.56491 0.56491 0.11955 23 2S -0.01136 -0.01136 -0.54333 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.05543 2 2S -0.11350 0.39561 3 2PX 0.00000 0.00000 0.55718 4 2PY 0.00000 0.00000 0.00000 0.55718 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.55718 6 3S -0.17530 0.39762 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.32098 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.32098 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.32098 10 4XX -0.01994 0.00613 0.00000 0.00000 0.00000 11 4YY -0.01994 0.00613 0.00000 0.00000 0.00000 12 4ZZ -0.01994 0.00613 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.02656 14 4XZ 0.00000 0.00000 0.00000 0.02656 0.00000 15 4YZ 0.00000 0.00000 0.02656 0.00000 0.00000 16 2 H 1S -0.04771 0.10390 0.17187 0.17187 0.17187 17 2S 0.00169 -0.00586 0.05300 0.05300 0.05300 18 3 H 1S -0.04771 0.10390 -0.17187 -0.17187 0.17187 19 2S 0.00169 -0.00586 -0.05300 -0.05300 0.05300 20 4 H 1S -0.04771 0.10390 -0.17187 0.17187 -0.17187 21 2S 0.00169 -0.00586 -0.05300 0.05300 -0.05300 22 5 H 1S -0.04771 0.10390 0.17187 -0.17187 -0.17187 23 2S 0.00169 -0.00586 0.05300 -0.05300 -0.05300 6 7 8 9 10 6 3S 0.40150 7 3PX 0.00000 0.18491 8 3PY 0.00000 0.00000 0.18491 9 3PZ 0.00000 0.00000 0.00000 0.18491 10 4XX 0.00671 0.00000 0.00000 0.00000 0.00026 11 4YY 0.00671 0.00000 0.00000 0.00000 0.00026 12 4ZZ 0.00671 0.00000 0.00000 0.00000 0.00026 13 4XY 0.00000 0.00000 0.00000 0.01530 0.00000 14 4XZ 0.00000 0.00000 0.01530 0.00000 0.00000 15 4YZ 0.00000 0.01530 0.00000 0.00000 0.00000 16 2 H 1S 0.10497 0.09901 0.09901 0.09901 0.00177 17 2S -0.00589 0.03053 0.03053 0.03053 -0.00009 18 3 H 1S 0.10497 -0.09901 -0.09901 0.09901 0.00177 19 2S -0.00589 -0.03053 -0.03053 0.03053 -0.00009 20 4 H 1S 0.10497 -0.09901 0.09901 -0.09901 0.00177 21 2S -0.00589 -0.03053 0.03053 -0.03053 -0.00009 22 5 H 1S 0.10497 0.09901 -0.09901 -0.09901 0.00177 23 2S -0.00589 0.03053 -0.03053 -0.03053 -0.00009 11 12 13 14 15 11 4YY 0.00026 12 4ZZ 0.00026 0.00026 13 4XY 0.00000 0.00000 0.00127 14 4XZ 0.00000 0.00000 0.00000 0.00127 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 16 2 H 1S 0.00177 0.00177 0.00819 0.00819 0.00819 17 2S -0.00009 -0.00009 0.00253 0.00253 0.00253 18 3 H 1S 0.00177 0.00177 0.00819 -0.00819 -0.00819 19 2S -0.00009 -0.00009 0.00253 -0.00253 -0.00253 20 4 H 1S 0.00177 0.00177 -0.00819 0.00819 -0.00819 21 2S -0.00009 -0.00009 -0.00253 0.00253 -0.00253 22 5 H 1S 0.00177 0.00177 -0.00819 -0.00819 0.00819 23 2S -0.00009 -0.00009 -0.00253 -0.00253 0.00253 16 17 18 19 20 16 2 H 1S 0.18650 17 2S 0.04751 0.01521 18 3 H 1S -0.02557 -0.01789 0.18650 19 2S -0.01789 -0.00495 0.04751 0.01521 20 4 H 1S -0.02557 -0.01789 -0.02557 -0.01789 0.18650 21 2S -0.01789 -0.00495 -0.01789 -0.00495 0.04751 22 5 H 1S -0.02557 -0.01789 -0.02557 -0.01789 -0.02557 23 2S -0.01789 -0.00495 -0.01789 -0.00495 -0.01789 21 22 23 21 2S 0.01521 22 5 H 1S -0.01789 0.18650 23 2S -0.00495 0.04751 0.01521 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05543 2 2S -0.02522 0.39561 3 2PX 0.00000 0.00000 0.55718 4 2PY 0.00000 0.00000 0.00000 0.55718 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.55718 6 3S -0.03013 0.30836 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.16668 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.16668 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.16668 10 4XX -0.00101 0.00390 0.00000 0.00000 0.00000 11 4YY -0.00101 0.00390 0.00000 0.00000 0.00000 12 4ZZ -0.00101 0.00390 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 -0.00154 0.02603 0.03147 0.03147 0.03147 17 2S 0.00013 -0.00245 0.00596 0.00596 0.00596 18 3 H 1S -0.00154 0.02603 0.03147 0.03147 0.03147 19 2S 0.00013 -0.00245 0.00596 0.00596 0.00596 20 4 H 1S -0.00154 0.02603 0.03147 0.03147 0.03147 21 2S 0.00013 -0.00245 0.00596 0.00596 0.00596 22 5 H 1S -0.00154 0.02603 0.03147 0.03147 0.03147 23 2S 0.00013 -0.00245 0.00596 0.00596 0.00596 6 7 8 9 10 6 3S 0.40150 7 3PX 0.00000 0.18491 8 3PY 0.00000 0.00000 0.18491 9 3PZ 0.00000 0.00000 0.00000 0.18491 10 4XX 0.00450 0.00000 0.00000 0.00000 0.00026 11 4YY 0.00450 0.00000 0.00000 0.00000 0.00009 12 4ZZ 0.00450 0.00000 0.00000 0.00000 0.00009 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 0.04199 0.03155 0.03155 0.03155 0.00046 17 2S -0.00411 0.00951 0.00951 0.00951 -0.00004 18 3 H 1S 0.04199 0.03155 0.03155 0.03155 0.00046 19 2S -0.00411 0.00951 0.00951 0.00951 -0.00004 20 4 H 1S 0.04199 0.03155 0.03155 0.03155 0.00046 21 2S -0.00411 0.00951 0.00951 0.00951 -0.00004 22 5 H 1S 0.04199 0.03155 0.03155 0.03155 0.00046 23 2S -0.00411 0.00951 0.00951 0.00951 -0.00004 11 12 13 14 15 11 4YY 0.00026 12 4ZZ 0.00009 0.00026 13 4XY 0.00000 0.00000 0.00127 14 4XZ 0.00000 0.00000 0.00000 0.00127 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00127 16 2 H 1S 0.00046 0.00046 0.00172 0.00172 0.00172 17 2S -0.00004 -0.00004 0.00011 0.00011 0.00011 18 3 H 1S 0.00046 0.00046 0.00172 0.00172 0.00172 19 2S -0.00004 -0.00004 0.00011 0.00011 0.00011 20 4 H 1S 0.00046 0.00046 0.00172 0.00172 0.00172 21 2S -0.00004 -0.00004 0.00011 0.00011 0.00011 22 5 H 1S 0.00046 0.00046 0.00172 0.00172 0.00172 23 2S -0.00004 -0.00004 0.00011 0.00011 0.00011 16 17 18 19 20 16 2 H 1S 0.18650 17 2S 0.03127 0.01521 18 3 H 1S -0.00070 -0.00313 0.18650 19 2S -0.00313 -0.00220 0.03127 0.01521 20 4 H 1S -0.00070 -0.00313 -0.00070 -0.00313 0.18650 21 2S -0.00313 -0.00220 -0.00313 -0.00220 0.03127 22 5 H 1S -0.00070 -0.00313 -0.00070 -0.00313 -0.00070 23 2S -0.00313 -0.00220 -0.00313 -0.00220 -0.00313 21 22 23 21 2S 0.01521 22 5 H 1S -0.00313 0.18650 23 2S -0.00220 0.03127 0.01521 Gross orbital populations: 1 1 1 N 1S 1.99142 2 2S 0.78479 3 2PX 0.87358 4 2PY 0.87358 5 2PZ 0.87358 6 3S 0.84478 7 3PX 0.51585 8 3PY 0.51585 9 3PZ 0.51585 10 4XX 0.00953 11 4YY 0.00953 12 4ZZ 0.00953 13 4XY 0.00860 14 4XZ 0.00860 15 4YZ 0.00860 16 2 H 1S 0.46835 17 2S 0.07073 18 3 H 1S 0.46835 19 2S 0.07073 20 4 H 1S 0.46835 21 2S 0.07073 22 5 H 1S 0.46835 23 2S 0.07073 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.634410 0.302314 0.302314 0.302314 0.302314 2 H 0.302314 0.264260 -0.009163 -0.009163 -0.009163 3 H 0.302314 -0.009163 0.264260 -0.009163 -0.009163 4 H 0.302314 -0.009163 -0.009163 0.264260 -0.009163 5 H 0.302314 -0.009163 -0.009163 -0.009163 0.264260 Mulliken charges: 1 1 N -0.843665 2 H 0.460916 3 H 0.460916 4 H 0.460916 5 H 0.460916 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.8890 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= -4.3719 YY= -4.3719 ZZ= -4.3719 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= 1.8306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4048 YYYY= -7.4048 ZZZZ= -7.4048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6334 XXZZ= -1.6334 YYZZ= -1.6334 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.628190051493D+01 E-N=-1.610496968916D+02 KE= 5.629726659036D+01 Symmetry A KE= 4.766629980703D+01 Symmetry B1 KE= 2.876988927777D+00 Symmetry B2 KE= 2.876988927777D+00 Symmetry B3 KE= 2.876988927777D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.714638 21.953762 2 (A1)--O -1.248447 1.879388 3 (T2)--O -0.826541 1.438494 4 (T2)--O -0.826541 1.438494 5 (T2)--O -0.826541 1.438494 6 (A1)--V -0.210835 1.110004 7 (T2)--V -0.129736 1.133745 8 (T2)--V -0.129736 1.133745 9 (T2)--V -0.129736 1.133745 10 (T2)--V 0.340765 1.707211 11 (T2)--V 0.340765 1.707211 12 (T2)--V 0.340765 1.707211 13 (T2)--V 0.571411 2.999098 14 (T2)--V 0.571411 2.999098 15 (T2)--V 0.571411 2.999098 16 (A1)--V 0.600861 2.785070 17 (A1)--V 0.994240 2.181619 18 (E)--V 1.249218 2.800000 19 (E)--V 1.249218 2.800000 20 (T2)--V 1.984001 3.712973 21 (T2)--V 1.984001 3.712973 22 (T2)--V 1.984001 3.712973 23 (A1)--V 3.379766 9.811921 Total kinetic energy from orbitals= 5.629726659036D+01 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/53928/Gau-5783.EIn" output file "/scratch/webmo-13362/53928/Gau-5783.EOu" message file "/scratch/webmo-13362/53928/Gau-5783.EMs" fchk file "/scratch/webmo-13362/53928/Gau-5783.EFC" mat. el file "/scratch/webmo-13362/53928/Gau-5783.EUF" Writing Wrt12E file "/scratch/webmo-13362/53928/Gau-5783.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 276 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 (100035) ***************************** (c) Copyright 1996-2016 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /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: H4N(+1) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 N 1 s Cor( 1s) 2.00000 -14.71456 2 N 1 s Val( 2s) 1.46227 -0.88087 3 N 1 s Ryd( 4s) 0.00000 1.02966 4 N 1 s Ryd( 3s) 0.00000 3.31564 5 N 1 px Val( 2p) 1.50369 -0.58654 6 N 1 px Ryd( 3p) 0.00000 0.42632 7 N 1 py Val( 2p) 1.50369 -0.58654 8 N 1 py Ryd( 3p) 0.00000 0.42632 9 N 1 pz Val( 2p) 1.50369 -0.58654 10 N 1 pz Ryd( 3p) 0.00000 0.42632 11 N 1 dxy Ryd( 3d) 0.00177 1.88790 12 N 1 dxz Ryd( 3d) 0.00177 1.88790 13 N 1 dyz Ryd( 3d) 0.00177 1.88790 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.24922 15 N 1 dz2 Ryd( 3d) 0.00000 1.24922 16 H 2 s Val( 1s) 0.50531 -0.12259 17 H 2 s Ryd( 2s) 0.00003 0.29452 18 H 3 s Val( 1s) 0.50531 -0.12259 19 H 3 s Ryd( 2s) 0.00003 0.29452 20 H 4 s Val( 1s) 0.50531 -0.12259 21 H 4 s Ryd( 2s) 0.00003 0.29452 22 H 5 s Val( 1s) 0.50531 -0.12259 23 H 5 s Ryd( 2s) 0.00003 0.29452 Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- N 1 -0.97865 2.00000 5.97334 0.00532 7.97865 H 2 0.49466 0.00000 0.50531 0.00003 0.50534 H 3 0.49466 0.00000 0.50531 0.00003 0.50534 H 4 0.49466 0.00000 0.50531 0.00003 0.50534 H 5 0.49466 0.00000 0.50531 0.00003 0.50534 ==================================================================== * Total * 1.00000 2.00000 7.99457 0.00543 10.00000 Natural Population --------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 7.99457 ( 99.9321% of 8) Natural Minimal Basis 9.99457 ( 99.9457% of 10) Natural Rydberg Basis 0.00543 ( 0.0543% of 10) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2s( 1.46)2p( 4.51)3d( 0.01) H 2 1s( 0.51) H 3 1s( 0.51) H 4 1s( 0.51) H 5 1s( 0.51) 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 9.99897 0.00103 1 4 0 0 0 0 2 2 1.50 8.15248 1.84752 1 1 0 3 0 4 3 2 1.46 7.97865 2.02135 1 0 0 4 0 4 4 2 1.90 9.99897 0.00103 1 4 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 7.99897 ( 99.987% of 8) ================== ============================= Total Lewis 9.99897 ( 99.990% of 10) ----------------------------------------------------- Valence non-Lewis 0.00091 ( 0.009% of 10) Rydberg non-Lewis 0.00012 ( 0.001% of 10) ================== ============================= Total non-Lewis 0.00103 ( 0.010% of 10) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) N 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. (1.99974) BD ( 1) N 1- H 2 ( 74.74%) 0.8645* N 1 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 0.5000 0.0000 0.0000 0.4997 0.0000 0.4997 0.0000 0.4997 0.0000 0.0172 0.0172 0.0172 0.0000 0.0000 ( 25.26%) 0.5026* H 2 s(100.00%) 1.0000 0.0003 3. (1.99974) BD ( 1) N 1- H 3 ( 74.74%) 0.8645* N 1 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 0.5000 0.0000 0.0000 -0.4997 0.0000 -0.4997 0.0000 0.4997 0.0000 0.0172 -0.0172 -0.0172 0.0000 0.0000 ( 25.26%) 0.5026* H 3 s(100.00%) 1.0000 0.0003 4. (1.99974) BD ( 1) N 1- H 4 ( 74.74%) 0.8645* N 1 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 0.5000 0.0000 0.0000 -0.4997 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.0172 0.0172 -0.0172 0.0000 0.0000 ( 25.26%) 0.5026* H 4 s(100.00%) 1.0000 0.0003 5. (1.99974) BD ( 1) N 1- H 5 ( 74.74%) 0.8645* N 1 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 0.5000 0.0000 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.4997 0.0000 -0.0172 -0.0172 0.0172 0.0000 0.0000 ( 25.26%) 0.5026* H 5 s(100.00%) 1.0000 0.0003 ---------------- non-Lewis ---------------------------------------------------- 6. (0.00023) BD*( 1) N 1- H 2 ( 25.26%) 0.5026* N 1 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 -0.5000 0.0000 0.0000 -0.4997 0.0000 -0.4997 0.0000 -0.4997 0.0000 -0.0172 -0.0172 -0.0172 0.0000 0.0000 ( 74.74%) -0.8645* H 2 s(100.00%) -1.0000 -0.0003 7. (0.00023) BD*( 1) N 1- H 3 ( 25.26%) 0.5026* N 1 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 -0.5000 0.0000 0.0000 0.4997 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.0172 0.0172 0.0172 0.0000 0.0000 ( 74.74%) -0.8645* H 3 s(100.00%) -1.0000 -0.0003 8. (0.00023) BD*( 1) N 1- H 4 ( 25.26%) 0.5026* N 1 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 -0.5000 0.0000 0.0000 0.4997 0.0000 -0.4997 0.0000 0.4997 0.0000 0.0172 -0.0172 0.0172 0.0000 0.0000 ( 74.74%) -0.8645* H 4 s(100.00%) -1.0000 -0.0003 9. (0.00023) BD*( 1) N 1- H 5 ( 25.26%) 0.5026* N 1 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 -0.5000 0.0000 0.0000 -0.4997 0.0000 0.4997 0.0000 0.4997 0.0000 0.0172 0.0172 -0.0172 0.0000 0.0000 ( 74.74%) -0.8645* H 5 s(100.00%) -1.0000 -0.0003 10. (0.00000) RY ( 1) N 1 s(100.00%) 11. (0.00000) RY ( 2) N 1 s(100.00%) 12. (0.00000) RY ( 3) N 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY ( 4) N 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY ( 5) N 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY ( 6) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 16. (0.00000) RY ( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 17. (0.00000) RY ( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 18. (0.00000) RY ( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY (10) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00003) RY ( 1) H 2 s(100.00%) 21. (0.00003) RY ( 1) H 3 s(100.00%) 22. (0.00003) RY ( 1) H 4 s(100.00%) 23. (0.00003) RY ( 1) H 5 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 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (H4N) ------ Lewis -------------------------------------- 1. CR ( 1) N 1 2.00000 -14.71456 2. BD ( 1) N 1- H 2 1.99974 -0.93184 3. BD ( 1) N 1- H 3 1.99974 -0.93184 4. BD ( 1) N 1- H 4 1.99974 -0.93184 5. BD ( 1) N 1- H 5 1.99974 -0.93184 ------ non-Lewis ---------------------------------- 6. BD*( 1) N 1- H 2 0.00023 0.15277 7. BD*( 1) N 1- H 3 0.00023 0.15277 8. BD*( 1) N 1- H 4 0.00023 0.15277 9. BD*( 1) N 1- H 5 0.00023 0.15277 10. RY ( 1) N 1 0.00000 1.02966 11. RY ( 2) N 1 0.00000 3.31564 12. RY ( 3) N 1 0.00000 0.42632 13. RY ( 4) N 1 0.00000 0.42632 14. RY ( 5) N 1 0.00000 0.42632 15. RY ( 6) N 1 0.00000 1.88282 16. RY ( 7) N 1 0.00000 1.88282 17. RY ( 8) N 1 0.00000 1.88282 18. RY ( 9) N 1 0.00000 1.24922 19. RY (10) N 1 0.00000 1.24922 20. RY ( 1) H 2 0.00003 0.29469 21. RY ( 1) H 3 0.00003 0.29469 22. RY ( 1) H 4 0.00003 0.29469 23. RY ( 1) H 5 0.00003 0.29469 ------------------------------- Total Lewis 9.99897 ( 99.9897%) Valence non-Lewis 0.00091 ( 0.0091%) Rydberg non-Lewis 0.00012 ( 0.0012%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE BOND S 1 2 S 1 3 S 1 4 S 1 5 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 711500 words of 99986325 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.00103, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00103 0.00014 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 ---- --- --- --- --- --- 1. N 0 1 1 1 1 2. H 1 0 0 0 0 3. H 1 0 0 0 0 4. H 1 0 0 0 0 5. H 1 0 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 ---- ------ ------ ------ ------ ------ 1. N t 0.0000 1.0000 1.0000 1.0000 1.0000 c --- 0.5052 0.5052 0.5052 0.5052 i --- 0.4948 0.4948 0.4948 0.4948 2. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.5052 --- 0.0000 0.0000 0.0000 i 0.4948 --- 0.0000 0.0000 0.0000 3. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.5052 0.0000 --- 0.0000 0.0000 i 0.4948 0.0000 --- 0.0000 0.0000 4. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.5052 0.0000 0.0000 --- 0.0000 i 0.4948 0.0000 0.0000 --- 0.0000 5. H t 1.0000 0.0000 0.0000 0.0000 0.0000 c 0.5052 0.0000 0.0000 0.0000 --- i 0.4948 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. N 4.0000 2.0208 1.9792 2. H 1.0000 0.5052 0.4948 3. H 1.0000 0.5052 0.4948 4. H 1.0000 0.5052 0.4948 5. H 1.0000 0.5052 0.4948 $NRTSTR STR ! Wgt =100.00% BOND S 1 2 S 1 3 S 1 4 S 1 5 END END $END Maximum scratch memory used by NBO was 857580 words Maximum scratch memory used by G09NBO was 10959 words Read Unf file /scratch/webmo-13362/53928/Gau-5783.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title H4N(+1) NAtoms= 5 NBasis= 23 NBsUse= 23 ICharg= 1 Multip= 1 NE= 10 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 5 LenBuf= 4000 N= 5 0 0 0 0 Recovered energy= -56.8938947152 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-15\SP\RB3LYP\6-31G(d)\H4N1(1+)\BESSELMAN\05-Jan-201 7\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y\\H4N(+1)\\1,1\N\H,1,1.029442665\H,1,1.029442665,2,109.47122063\H,1,1 .029442665,2,109.47122063,3,120.,0\H,1,1.029442665,2,109.47122063,3,-1 20.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-56.8938947\RMSD=7.444e- 09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(N1),4C3(H1)]\ \@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 0 minutes 13.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 5 06:52:55 2017.