Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379089/Gau-9709.inp" -scrdir="/scratch/webmo-13362/379089/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 9710. 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 21-May-2019 ****************************************** %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; -------------- Br(-1) bromide -------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Br Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Br(1-) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** There are 12 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 4 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 4 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 83 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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. PrsmSu: requested number of processors reduced to: 5 ShMem 1 Linda. NBasis= 30 RedAO= T EigKep= 2.19D-03 NBF= 12 2 2 2 0 4 4 4 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 2 2 2 0 4 4 4 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=1113884. 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) = -2571.76133876 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -482.55803 -61.52067 -56.03997 -56.03997 -56.03997 Alpha occ. eigenvalues -- -8.23186 -6.17777 -6.17777 -6.17777 -2.29494 Alpha occ. eigenvalues -- -2.29494 -2.29494 -2.29494 -2.29494 -0.40431 Alpha occ. eigenvalues -- 0.02140 0.02140 0.02140 Alpha virt. eigenvalues -- 0.50035 0.78337 0.78337 0.78337 0.78337 Alpha virt. eigenvalues -- 0.78337 0.78559 0.78559 0.78559 1.80689 Alpha virt. eigenvalues -- 8.86793 71.66242 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -482.55803 -61.52067 -56.03997 -56.03997 -56.03997 1 1 Br 1S 0.99470 -0.42195 0.00000 0.00000 0.00000 2 2S 0.03154 1.16372 0.00000 0.00000 0.00000 3 3S -0.04091 -0.26796 0.00000 0.00000 0.00000 4 4S -0.04101 -0.39197 0.00000 0.00000 0.00000 5 5S -0.02408 -0.21238 0.00000 0.00000 0.00000 6 6S -0.01551 -0.13683 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.97714 0.00000 8 7PY 0.00000 0.00000 0.97714 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.97714 10 8PX 0.00000 0.00000 0.00000 0.06111 0.00000 11 8PY 0.00000 0.00000 0.06111 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.06111 13 9PX 0.00000 0.00000 0.00000 -0.01770 0.00000 14 9PY 0.00000 0.00000 -0.01770 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01770 16 10PX 0.00000 0.00000 0.00000 0.00729 0.00000 17 10PY 0.00000 0.00000 0.00729 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00729 19 11XX 0.03889 0.34923 0.00000 0.00000 0.00000 20 11YY 0.03889 0.34923 0.00000 0.00000 0.00000 21 11ZZ 0.03889 0.34923 0.00000 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00929 0.08180 0.00000 0.00000 0.00000 26 12YY 0.00929 0.08180 0.00000 0.00000 0.00000 27 12ZZ 0.00929 0.08180 0.00000 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (EG)--O Eigenvalues -- -8.23186 -6.17777 -6.17777 -6.17777 -2.29494 1 1 Br 1S 0.16803 0.00000 0.00000 0.00000 0.00000 2 2S -0.93850 0.00000 0.00000 0.00000 0.00000 3 3S 0.85945 0.00000 0.00000 0.00000 0.00000 4 4S 1.24544 0.00000 0.00000 0.00000 0.00000 5 5S 0.31046 0.00000 0.00000 0.00000 0.00000 6 6S 0.20356 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 -0.43172 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 -0.43172 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 -0.43172 0.00000 10 8PX 0.00000 1.05958 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 1.05958 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 1.05958 0.00000 13 9PX 0.00000 0.02642 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.02642 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.02642 0.00000 16 10PX 0.00000 -0.00609 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.00609 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 -0.00609 0.00000 19 11XX -0.43410 0.00000 0.00000 0.00000 0.90907 20 11YY -0.43410 0.00000 0.00000 0.00000 -0.80611 21 11ZZ -0.43410 0.00000 0.00000 0.00000 -0.10296 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX -0.11998 0.00000 0.00000 0.00000 0.01964 26 12YY -0.11998 0.00000 0.00000 0.00000 -0.01742 27 12ZZ -0.11998 0.00000 0.00000 0.00000 -0.00222 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (EG)--O (T2G)--O (T2G)--O (T2G)--O (A1G)--O Eigenvalues -- -2.29494 -2.29494 -2.29494 -2.29494 -0.40431 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.05316 2 2S 0.00000 0.00000 0.00000 0.00000 -0.34372 3 3S 0.00000 0.00000 0.00000 0.00000 0.39606 4 4S 0.00000 0.00000 0.00000 0.00000 0.71301 5 5S 0.00000 0.00000 0.00000 0.00000 -0.52331 6 6S 0.00000 0.00000 0.00000 0.00000 -0.54031 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11XX -0.40597 0.00000 0.00000 0.00000 -0.17839 20 11YY -0.58429 0.00000 0.00000 0.00000 -0.17839 21 11ZZ 0.99026 0.00000 0.00000 0.00000 -0.17839 22 11XY 0.00000 0.00000 0.99560 0.00000 0.00000 23 11XZ 0.00000 0.99560 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.99560 0.00000 25 12XX -0.00877 0.00000 0.00000 0.00000 -0.02867 26 12YY -0.01262 0.00000 0.00000 0.00000 -0.02867 27 12ZZ 0.02139 0.00000 0.00000 0.00000 -0.02867 28 12XY 0.00000 0.00000 0.02151 0.00000 0.00000 29 12XZ 0.00000 0.02151 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.02151 0.00000 16 17 18 19 20 (T1U)--O (T1U)--O (T1U)--O (A1G)--V (EG)--V Eigenvalues -- 0.02140 0.02140 0.02140 0.50035 0.78337 1 1 Br 1S 0.00000 0.00000 0.00000 0.02725 0.00000 2 2S 0.00000 0.00000 0.00000 -0.22922 0.00000 3 3S 0.00000 0.00000 0.00000 0.36977 0.00000 4 4S 0.00000 0.00000 0.00000 0.34630 0.00000 5 5S 0.00000 0.00000 0.00000 -2.52589 0.00000 6 6S 0.00000 0.00000 0.00000 4.74499 0.00000 7 7PX 0.10314 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.10314 0.00000 0.00000 9 7PZ 0.00000 0.10314 0.00000 0.00000 0.00000 10 8PX -0.31686 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.31686 0.00000 0.00000 12 8PZ 0.00000 -0.31686 0.00000 0.00000 0.00000 13 9PX 0.54046 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.54046 0.00000 0.00000 15 9PZ 0.00000 0.54046 0.00000 0.00000 0.00000 16 10PX 0.59849 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.59849 0.00000 0.00000 18 10PZ 0.00000 0.59849 0.00000 0.00000 0.00000 19 11XX 0.00000 0.00000 0.00000 -0.18097 0.06706 20 11YY 0.00000 0.00000 0.00000 -0.18097 0.14724 21 11ZZ 0.00000 0.00000 0.00000 -0.18097 -0.21430 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 0.00000 -1.13212 -0.31173 26 12YY 0.00000 0.00000 0.00000 -1.13212 -0.68451 27 12ZZ 0.00000 0.00000 0.00000 -1.13212 0.99624 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V Eigenvalues -- 0.78337 0.78337 0.78337 0.78337 0.78559 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.13094 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.42046 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 1.36158 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 -1.22205 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11XX -0.20873 0.00000 0.00000 0.00000 0.00000 20 11YY 0.16244 0.00000 0.00000 0.00000 0.00000 21 11ZZ 0.04630 0.00000 0.00000 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 -0.21924 0.00000 23 11XZ 0.00000 0.00000 -0.21924 0.00000 0.00000 24 11YZ 0.00000 -0.21924 0.00000 0.00000 0.00000 25 12XX 0.97038 0.00000 0.00000 0.00000 0.00000 26 12YY -0.75516 0.00000 0.00000 0.00000 0.00000 27 12ZZ -0.21522 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 1.01922 0.00000 29 12XZ 0.00000 0.00000 1.01922 0.00000 0.00000 30 12YZ 0.00000 1.01922 0.00000 0.00000 0.00000 26 27 28 29 30 (T1U)--V (T1U)--V (A1G)--V (A1G)--V (A1G)--V Eigenvalues -- 0.78559 0.78559 1.80689 8.86793 71.66242 1 1 Br 1S 0.00000 0.00000 -0.06593 0.11247 -0.92500 2 2S 0.00000 0.00000 0.32133 -1.83238 -3.22204 3 3S 0.00000 0.00000 -0.13132 5.56334 9.84449 4 4S 0.00000 0.00000 -1.30966 -1.89201 19.53824 5 5S 0.00000 0.00000 0.06021 2.49841 8.32047 6 6S 0.00000 0.00000 4.98554 2.66201 4.47348 7 7PX 0.00000 0.13094 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.13094 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 -0.42046 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ -0.42046 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 1.36158 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 1.36158 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 -1.22205 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ -1.22205 0.00000 0.00000 0.00000 0.00000 19 11XX 0.00000 0.00000 0.02738 -2.01200 -14.84910 20 11YY 0.00000 0.00000 0.02738 -2.01200 -14.84910 21 11ZZ 0.00000 0.00000 0.02738 -2.01200 -14.84910 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 -2.20957 -1.47288 -2.80152 26 12YY 0.00000 0.00000 -2.20957 -1.47288 -2.80152 27 12ZZ 0.00000 0.00000 -2.20957 -1.47288 -2.80152 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Br 1S 2.39705 2 2S -1.27126 4.70831 3 3S 0.47569 -2.51170 1.93799 4 4S 0.74356 -3.74272 2.91900 4.42966 5 5S 0.18001 -0.71880 0.23491 0.19553 0.83186 6 6S 0.09558 -0.33009 -0.00349 -0.15491 0.75076 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11XX -0.38221 1.75270 -1.07782 -1.61264 -0.23304 20 11YY -0.38221 1.75270 -1.07782 -1.61264 -0.23304 21 11ZZ -0.38221 1.75270 -1.07782 -1.61264 -0.23304 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX -0.09392 0.43588 -0.27354 -0.40463 -0.07969 26 12YY -0.09392 0.43588 -0.27354 -0.40463 -0.07969 27 12ZZ -0.09392 0.43588 -0.27354 -0.40463 -0.07969 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 0.70467 7 7PX 0.00000 2.30365 8 7PY 0.00000 0.00000 2.30365 9 7PZ 0.00000 0.00000 0.00000 2.30365 10 8PX 0.00000 -0.86082 0.00000 0.00000 2.45368 11 8PY 0.00000 0.00000 -0.86082 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.86082 0.00000 13 9PX 0.00000 0.05408 0.00000 0.00000 -0.28867 14 9PY 0.00000 0.00000 0.05408 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.05408 0.00000 16 10PX 0.00000 0.14295 0.00000 0.00000 -0.39129 17 10PY 0.00000 0.00000 0.14295 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.14295 0.00000 19 11XX -0.08074 0.00000 0.00000 0.00000 0.00000 20 11YY -0.08074 0.00000 0.00000 0.00000 0.00000 21 11ZZ -0.08074 0.00000 0.00000 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX -0.04054 0.00000 0.00000 0.00000 0.00000 26 12YY -0.04054 0.00000 0.00000 0.00000 0.00000 27 12ZZ -0.04054 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 8PY 2.45368 12 8PZ 0.00000 2.45368 13 9PX 0.00000 0.00000 0.58622 14 9PY -0.28867 0.00000 0.00000 0.58622 15 9PZ 0.00000 -0.28867 0.00000 0.00000 0.58622 16 10PX 0.00000 0.00000 0.64635 0.00000 0.00000 17 10PY -0.39129 0.00000 0.00000 0.64635 0.00000 18 10PZ 0.00000 -0.39129 0.00000 0.00000 0.64635 19 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 10PX 0.71657 17 10PY 0.00000 0.71657 18 10PZ 0.00000 0.00000 0.71657 19 11XX 0.00000 0.00000 0.00000 2.66990 20 11YY 0.00000 0.00000 0.00000 -0.30373 2.66990 21 11ZZ 0.00000 0.00000 0.00000 -0.30373 -0.30373 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 0.00000 0.21508 0.15084 26 12YY 0.00000 0.00000 0.00000 0.15084 0.21508 27 12ZZ 0.00000 0.00000 0.00000 0.15084 0.15084 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11ZZ 2.66990 22 11XY 0.00000 1.98242 23 11XZ 0.00000 0.00000 1.98242 24 11YZ 0.00000 0.00000 0.00000 1.98242 25 12XX 0.15084 0.00000 0.00000 0.00000 0.04491 26 12YY 0.15084 0.00000 0.00000 0.00000 0.04353 27 12ZZ 0.21508 0.00000 0.00000 0.00000 0.04353 28 12XY 0.00000 0.04283 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.04283 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.04283 0.00000 26 27 28 29 30 26 12YY 0.04491 27 12ZZ 0.04353 0.04491 28 12XY 0.00000 0.00000 0.00093 29 12XZ 0.00000 0.00000 0.00000 0.00093 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00093 Full Mulliken population analysis: 1 2 3 4 5 1 1 Br 1S 2.39705 2 2S -0.50256 4.70831 3 3S 0.07042 -1.82623 1.93799 4 4S 0.06033 -1.76883 2.57317 4.42966 5 5S 0.00448 -0.11738 0.09477 0.12668 0.83186 6 6S 0.00116 -0.02680 -0.00074 -0.05755 0.63527 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11XX -0.00946 0.56965 -0.69416 -1.19042 -0.12505 20 11YY -0.00946 0.56965 -0.69416 -1.19042 -0.12505 21 11ZZ -0.00946 0.56965 -0.69416 -1.19042 -0.12505 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00136 -0.00732 -0.03780 -0.04060 26 12YY 0.00000 0.00136 -0.00732 -0.03780 -0.04060 27 12ZZ 0.00000 0.00136 -0.00732 -0.03780 -0.04060 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 0.70467 7 7PX 0.00000 2.30365 8 7PY 0.00000 0.00000 2.30365 9 7PZ 0.00000 0.00000 0.00000 2.30365 10 8PX 0.00000 -0.30888 0.00000 0.00000 2.45368 11 8PY 0.00000 0.00000 -0.30888 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 -0.30888 0.00000 13 9PX 0.00000 0.00153 0.00000 0.00000 -0.10695 14 9PY 0.00000 0.00000 0.00153 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00153 0.00000 16 10PX 0.00000 0.00095 0.00000 0.00000 -0.04444 17 10PY 0.00000 0.00000 0.00095 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00095 0.00000 19 11XX -0.02654 0.00000 0.00000 0.00000 0.00000 20 11YY -0.02654 0.00000 0.00000 0.00000 0.00000 21 11ZZ -0.02654 0.00000 0.00000 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX -0.02867 0.00000 0.00000 0.00000 0.00000 26 12YY -0.02867 0.00000 0.00000 0.00000 0.00000 27 12ZZ -0.02867 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 8PY 2.45368 12 8PZ 0.00000 2.45368 13 9PX 0.00000 0.00000 0.58622 14 9PY -0.10695 0.00000 0.00000 0.58622 15 9PZ 0.00000 -0.10695 0.00000 0.00000 0.58622 16 10PX 0.00000 0.00000 0.42772 0.00000 0.00000 17 10PY -0.04444 0.00000 0.00000 0.42772 0.00000 18 10PZ 0.00000 -0.04444 0.00000 0.00000 0.42772 19 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 26 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 27 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 10PX 0.71657 17 10PY 0.00000 0.71657 18 10PZ 0.00000 0.00000 0.71657 19 11XX 0.00000 0.00000 0.00000 2.66990 20 11YY 0.00000 0.00000 0.00000 -0.10124 2.66990 21 11ZZ 0.00000 0.00000 0.00000 -0.10124 -0.10124 22 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 12XX 0.00000 0.00000 0.00000 0.04181 0.00977 26 12YY 0.00000 0.00000 0.00000 0.00977 0.04181 27 12ZZ 0.00000 0.00000 0.00000 0.00977 0.00977 28 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 11ZZ 2.66990 22 11XY 0.00000 1.98242 23 11XZ 0.00000 0.00000 1.98242 24 11YZ 0.00000 0.00000 0.00000 1.98242 25 12XX 0.00977 0.00000 0.00000 0.00000 0.04491 26 12YY 0.00977 0.00000 0.00000 0.00000 0.01451 27 12ZZ 0.04181 0.00000 0.00000 0.00000 0.01451 28 12XY 0.00000 0.00833 0.00000 0.00000 0.00000 29 12XZ 0.00000 0.00000 0.00833 0.00000 0.00000 30 12YZ 0.00000 0.00000 0.00000 0.00833 0.00000 26 27 28 29 30 26 12YY 0.04491 27 12ZZ 0.01451 0.04491 28 12XY 0.00000 0.00000 0.00093 29 12XZ 0.00000 0.00000 0.00000 0.00093 30 12YZ 0.00000 0.00000 0.00000 0.00000 0.00093 Gross orbital populations: 1 1 1 Br 1S 2.00247 2 2S 2.17952 3 3S 0.74493 4 4S 1.67882 5 5S 1.07872 6 6S 1.09040 7 7PX 1.99725 8 7PY 1.99725 9 7PZ 1.99725 10 8PX 1.99341 11 8PY 1.99341 12 8PZ 1.99341 13 9PX 0.90853 14 9PY 0.90853 15 9PZ 0.90853 16 10PX 1.10081 17 10PY 1.10081 18 10PZ 1.10081 19 11XX 1.05279 20 11YY 1.05279 21 11ZZ 1.05279 22 11XY 1.99075 23 11XZ 1.99075 24 11YZ 1.99075 25 12XX 0.02226 26 12YY 0.02226 27 12ZZ 0.02226 28 12XY 0.00925 29 12XZ 0.00925 30 12YZ 0.00925 Condensed to atoms (all electrons): 1 1 Br 36.000000 Mulliken charges: 1 1 Br -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -1.000000 Electronic spatial extent (au): = 48.1017 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= -21.5662 YY= -21.5662 ZZ= -21.5662 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.8103 YYYY= -26.8103 ZZZZ= -26.8103 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.9368 XXZZ= -8.9368 YYZZ= -8.9368 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-6.146701637980D+03 KE= 2.556267680123D+03 Symmetry AG KE= 1.555028078719D+03 Symmetry B1G KE= 4.280013753593D+01 Symmetry B2G KE= 4.280013753593D+01 Symmetry B3G KE= 4.280013753593D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.909463962655D+02 Symmetry B2U KE= 2.909463962655D+02 Symmetry B3U KE= 2.909463962655D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -482.558026 583.590736 2 (A1G)--O -61.520666 119.682164 3 (T1U)--O -56.039966 117.149721 4 (T1U)--O -56.039966 117.149721 5 (T1U)--O -56.039966 117.149721 6 (A1G)--O -8.231856 27.639455 7 (T1U)--O -6.177771 26.149528 8 (T1U)--O -6.177771 26.149528 9 (T1U)--O -6.177771 26.149528 10 (EG)--O -2.294941 21.400069 11 (EG)--O -2.294941 21.400069 12 (T2G)--O -2.294941 21.400069 13 (T2G)--O -2.294941 21.400069 14 (T2G)--O -2.294941 21.400069 15 (A1G)--O -0.404310 3.801547 16 (T1U)--O 0.021396 2.173949 17 (T1U)--O 0.021396 2.173949 18 (T1U)--O 0.021396 2.173949 19 (A1G)--V 0.500347 1.616135 20 (EG)--V 0.783367 2.092838 21 (EG)--V 0.783367 2.092838 22 (T2G)--V 0.783367 2.092838 23 (T2G)--V 0.783367 2.092838 24 (T2G)--V 0.783367 2.092838 25 (T1U)--V 0.785590 3.671978 26 (T1U)--V 0.785590 3.671978 27 (T1U)--V 0.785590 3.671978 28 (A1G)--V 1.806886 6.548194 29 (A1G)--V 8.867934 33.030322 30 (A1G)--V 71.662420 330.159645 Total kinetic energy from orbitals= 2.556267680123D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/379089/Gau-9710.EIn" output file "/scratch/webmo-13362/379089/Gau-9710.EOu" message file "/scratch/webmo-13362/379089/Gau-9710.EMs" fchk file "/scratch/webmo-13362/379089/Gau-9710.EFC" mat. el file "/scratch/webmo-13362/379089/Gau-9710.EUF" Writing Wrt12E file "/scratch/webmo-13362/379089/Gau-9710.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 465 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 1996-2017 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/ Filename set to /scratch/webmo-13362/379089/Gau-9710 Job title: Br(-1) bromide NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Br 1 s Val( 4s) 2.00000 -12.50991 2 Br 1 s Cor( 3s) 2.00000 -144.33851 3 Br 1 s Cor( 2s) 2.00000 -302.28895 4 Br 1 s Cor( 1s) 2.00000 -93.57749 5 Br 1 s Ryd( 6s) 0.00000 1.09961 6 Br 1 s Ryd( 7s) 0.00000 5.20047 7 Br 1 s Ryd( 8s) 0.00000 5.21640 8 Br 1 s Ryd( 5s) 0.00000 71.32110 9 Br 1 px Val( 2p) 2.00000 -7.40941 10 Br 1 px Cor( 3p) 2.00000 -37.65944 11 Br 1 px Cor( 4p) 2.00000 -17.12749 12 Br 1 px Ryd( 5p) 0.00000 0.78559 13 Br 1 py Val( 2p) 2.00000 -7.40941 14 Br 1 py Cor( 3p) 2.00000 -37.65944 15 Br 1 py Cor( 4p) 2.00000 -17.12749 16 Br 1 py Ryd( 5p) 0.00000 0.78559 17 Br 1 pz Val( 3p) 2.00000 -7.40941 18 Br 1 pz Cor( 2p) 2.00000 -37.65944 19 Br 1 pz Cor( 4p) 2.00000 -17.12749 20 Br 1 pz Ryd( 5p) 0.00000 0.78559 21 Br 1 dxy Cor( 3d) 2.00000 -2.29494 22 Br 1 dxy Ryd( 4d) 0.00000 0.78337 23 Br 1 dxz Cor( 3d) 2.00000 -2.29494 24 Br 1 dxz Ryd( 4d) 0.00000 0.78337 25 Br 1 dyz Cor( 3d) 2.00000 -2.29494 26 Br 1 dyz Ryd( 4d) 0.00000 0.78337 27 Br 1 dx2y2 Cor( 3d) 2.00000 -2.29494 28 Br 1 dx2y2 Ryd( 4d) 0.00000 0.78337 29 Br 1 dz2 Cor( 3d) 2.00000 -2.29494 30 Br 1 dz2 Ryd( 4d) 0.00000 0.78337 Population inversion found on atom Br 1 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Br 1 -1.00000 28.00000 8.00000 0.00000 36.00000 ==================================================================== * Total * -1.00000 28.00000 8.00000 0.00000 36.00000 Natural Population --------------------------------------------------------- Core 28.00000 (100.0000% of 28) Valence 8.00000 (100.0000% of 8) Natural Minimal Basis 36.00000 (100.0000% of 36) Natural Rydberg Basis 0.00000 ( 0.0000% of 36) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4s( 2.00) 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 1 1.00 36.00000 0.00000 14 0 0 4 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 28.00000 (100.000% of 28) Valence Lewis 8.00000 (100.000% of 8) ================== ============================= Total Lewis 36.00000 (100.000% of 36) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 36) Rydberg non-Lewis 0.00000 ( 0.000% of 36) ================== ============================= Total non-Lewis 0.00000 ( 0.000% of 36) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Br 1 s(100.00%) 0.0000 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 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. (2.00000) CR ( 2)Br 1 s(100.00%) 0.0000 0.0000 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 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 3. (2.00000) CR ( 3)Br 1 s(100.00%) 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 4)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 5)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 6)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 7. (2.00000) CR ( 7)Br 1 s( 0.00%)p 1.00(100.00%) 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 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 0.0000 0.0000 8. (2.00000) CR ( 8)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9. (2.00000) CR ( 9)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10. (2.00000) CR (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR (13)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 14. (2.00000) CR (14)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 15. (2.00000) LP ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) LP ( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 17. (2.00000) LP ( 3)Br 1 s( 0.00%)p 1.00(100.00%) 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 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 0.0000 18. (2.00000) LP ( 4)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 19. (0.00000) RY ( 1)Br 1 s(100.00%) 20. (0.00000) RY ( 2)Br 1 s(100.00%) 21. (0.00000) RY ( 3)Br 1 s(100.00%) 22. (0.00000) RY ( 4)Br 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 23. (0.00000) RY ( 5)Br 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY ( 6)Br 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY ( 7)Br 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY ( 8)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY ( 9)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY (10)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY (11)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY (12)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(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 =============================================================================== 16. LP ( 2)Br 1 -- -- 90.0 180.0 -- -- -- -- 17. LP ( 3)Br 1 -- -- 90.0 270.0 -- -- -- -- 18. LP ( 4)Br 1 -- -- 0.0 0.0 -- -- -- -- 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 (Br) ------ Lewis -------------------------------------- 1. CR ( 1)Br 1 2.00000 -144.33851 2. CR ( 2)Br 1 2.00000 -302.28895 3. CR ( 3)Br 1 2.00000 -93.57749 4. CR ( 4)Br 1 2.00000 -7.40941 5. CR ( 5)Br 1 2.00000 -37.65944 6. CR ( 6)Br 1 2.00000 -7.40941 7. CR ( 7)Br 1 2.00000 -37.65944 8. CR ( 8)Br 1 2.00000 -7.40941 9. CR ( 9)Br 1 2.00000 -37.65944 10. CR (10)Br 1 2.00000 -2.29494 11. CR (11)Br 1 2.00000 -2.29494 12. CR (12)Br 1 2.00000 -2.29494 13. CR (13)Br 1 2.00000 -2.29494 14. CR (14)Br 1 2.00000 -2.29494 15. LP ( 1)Br 1 2.00000 -12.50991 16. LP ( 2)Br 1 2.00000 -17.12749 17. LP ( 3)Br 1 2.00000 -17.12749 18. LP ( 4)Br 1 2.00000 -17.12749 ------ non-Lewis ---------------------------------- 19. RY ( 1)Br 1 0.00000 2.17965 20. RY ( 2)Br 1 0.00000 4.61539 21. RY ( 3)Br 1 0.00000 5.33069 22. RY ( 4)Br 1 0.00000 70.71015 23. RY ( 5)Br 1 0.00000 0.78559 24. RY ( 6)Br 1 0.00000 0.78559 25. RY ( 7)Br 1 0.00000 0.78559 26. RY ( 8)Br 1 0.00000 0.78337 27. RY ( 9)Br 1 0.00000 0.78337 28. RY (10)Br 1 0.00000 0.78337 29. RY (11)Br 1 0.00000 0.78337 30. RY (12)Br 1 0.00000 0.78507 ------------------------------- Total Lewis 36.00000 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 36.00000 (100.0000%) Charge unit 1 -1.00000 $CHOOSE LONE 1 4 END $END Maximum scratch memory used by NBO was 453082 words (3.46 MB) Maximum scratch memory used by G09NBO was 12831 words (0.10 MB) Read Unf file /scratch/webmo-13362/379089/Gau-9710.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Br(-1) bromide NAtoms= 1 NBasis= 30 NBsUse= 30 ICharg= -1 Multip= 1 NE= 36 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= 1 LenBuf= 4000 N= 1 0 0 0 0 Recovered energy= -2571.76133876 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Br1(1-)\BESSELMAN\21-May-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \Br(-1) bromide\\-1,1\Br\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-257 1.7613388\RMSD=4.634e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\ PG=OH [O(Br1)]\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 15.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 06:49:45 2019.