Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485868/Gau-17313.inp" -scrdir="/scratch/webmo-13362/485868/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 17314. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #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; -------- O3Cl(-1) -------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.53469 B2 1.53469 B3 1.53469 A1 108.69906 A2 108.69906 D1 118.15651 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.534689 3 8 0 1.453682 0.000000 -0.492017 4 8 0 -0.685966 -1.281656 -0.492017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 O 1.534689 0.000000 3 O 1.534690 2.494139 0.000000 4 O 1.534690 2.494139 2.494140 0.000000 Stoichiometry ClO3(1-) Framework group C3V[C3(Cl),3SGV(O)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -0.000000 0.310682 2 8 0 0.000000 1.439992 -0.220067 3 8 0 -1.247070 -0.719996 -0.220067 4 8 0 1.247070 -0.719996 -0.220067 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1144515 9.1144515 5.0791830 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 SP 3 1.00 0.000000000000 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 SP 1 1.00 0.000000000000 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 181.4190447199 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 5.88D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3258877. 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) = -685.641237861 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0047 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58230 -18.91522 -18.91522 -18.91521 -9.45973 Alpha occ. eigenvalues -- -7.22308 -7.22308 -7.21483 -0.94594 -0.75497 Alpha occ. eigenvalues -- -0.75497 -0.45783 -0.28996 -0.27327 -0.27327 Alpha occ. eigenvalues -- -0.10969 -0.10969 -0.07198 -0.07198 -0.03688 Alpha occ. eigenvalues -- -0.02935 Alpha virt. eigenvalues -- 0.26866 0.26866 0.28604 0.52832 0.61364 Alpha virt. eigenvalues -- 0.61364 0.62931 0.88942 0.88942 0.96851 Alpha virt. eigenvalues -- 1.03089 1.03089 1.15028 1.17014 1.17014 Alpha virt. eigenvalues -- 1.22791 1.25002 1.25002 1.26322 1.35795 Alpha virt. eigenvalues -- 1.35795 1.49607 1.49607 1.79231 1.99923 Alpha virt. eigenvalues -- 2.03027 2.03079 2.03079 2.05313 2.05313 Alpha virt. eigenvalues -- 2.06961 2.13026 2.13026 2.33803 2.33803 Alpha virt. eigenvalues -- 2.34155 2.71812 2.89408 2.89408 3.79042 Alpha virt. eigenvalues -- 3.79042 3.98288 4.56389 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (E)--O (E)--O (A1)--O (A1)--O Eigenvalues -- -101.58230 -18.91522 -18.91522 -18.91521 -9.45973 1 1 Cl 1S 0.99601 0.00000 -0.00000 0.00002 -0.28485 2 2S 0.01514 0.00000 -0.00000 0.00004 1.02319 3 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.00008 -0.00000 -0.00000 5 2PZ -0.00007 0.00000 -0.00000 0.00003 -0.01185 6 3S -0.02106 0.00000 -0.00000 0.00044 0.06774 7 3PX 0.00000 -0.00043 0.00000 0.00000 0.00000 8 3PY -0.00000 0.00000 0.00043 0.00000 0.00000 9 3PZ -0.00003 0.00000 0.00000 -0.00018 -0.00182 10 4S 0.00135 0.00000 0.00000 -0.00441 -0.01033 11 4PX 0.00000 0.00125 0.00000 0.00000 0.00000 12 4PY -0.00000 0.00000 -0.00125 -0.00000 0.00000 13 4PZ 0.00008 0.00000 -0.00000 0.00153 0.00060 14 5XX 0.00769 0.00000 -0.00017 0.00030 -0.01360 15 5YY 0.00769 0.00000 0.00017 0.00030 -0.01360 16 5ZZ 0.00763 0.00000 -0.00000 0.00027 -0.01475 17 5XY 0.00000 0.00020 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00014 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00014 -0.00000 -0.00000 20 2 O 1S 0.00001 0.00000 0.81070 0.57321 -0.00010 21 2S 0.00008 0.00000 0.02136 0.01494 -0.00011 22 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 23 2PY 0.00001 0.00000 -0.00060 -0.00041 0.00016 24 2PZ 0.00000 0.00000 0.00021 0.00019 -0.00002 25 3S 0.00003 0.00000 0.00801 0.00686 0.00060 26 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 27 3PY -0.00005 0.00000 -0.00018 -0.00062 0.00124 28 3PZ -0.00001 0.00000 0.00012 -0.00004 -0.00060 29 4XX 0.00005 0.00000 -0.00624 -0.00457 -0.00002 30 4YY -0.00014 0.00000 -0.00631 -0.00453 -0.00077 31 4ZZ 0.00002 0.00000 -0.00628 -0.00453 -0.00012 32 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00005 0.00000 0.00000 0.00000 34 4YZ 0.00009 0.00000 0.00002 0.00003 0.00033 35 3 O 1S 0.00001 0.70208 -0.40535 0.57321 -0.00010 36 2S 0.00008 0.01850 -0.01068 0.01494 -0.00011 37 2PX -0.00000 0.00045 -0.00026 0.00036 -0.00014 38 2PY -0.00000 0.00026 -0.00016 0.00021 -0.00008 39 2PZ 0.00000 0.00018 -0.00010 0.00019 -0.00002 40 3S 0.00003 0.00694 -0.00401 0.00686 0.00060 41 3PX 0.00004 0.00011 -0.00013 0.00054 -0.00107 42 3PY 0.00002 0.00013 0.00004 0.00031 -0.00062 43 3PZ -0.00001 0.00010 -0.00006 -0.00004 -0.00060 44 4XX -0.00009 -0.00543 0.00318 -0.00454 -0.00058 45 4YY 0.00000 -0.00544 0.00310 -0.00456 -0.00020 46 4ZZ 0.00002 -0.00544 0.00314 -0.00453 -0.00012 47 4XY -0.00009 -0.00004 -0.00000 0.00002 -0.00037 48 4XZ -0.00008 -0.00003 -0.00001 -0.00003 -0.00029 49 4YZ -0.00004 0.00001 0.00004 -0.00002 -0.00017 50 4 O 1S 0.00001 -0.70208 -0.40535 0.57321 -0.00010 51 2S 0.00008 -0.01850 -0.01068 0.01494 -0.00011 52 2PX 0.00000 0.00045 0.00026 -0.00036 0.00014 53 2PY -0.00000 -0.00026 -0.00016 0.00021 -0.00008 54 2PZ 0.00000 -0.00018 -0.00010 0.00019 -0.00002 55 3S 0.00003 -0.00694 -0.00401 0.00686 0.00060 56 3PX -0.00004 0.00011 0.00013 -0.00054 0.00107 57 3PY 0.00002 -0.00013 0.00004 0.00031 -0.00062 58 3PZ -0.00001 -0.00010 -0.00006 -0.00004 -0.00060 59 4XX -0.00009 0.00543 0.00318 -0.00454 -0.00058 60 4YY 0.00000 0.00544 0.00310 -0.00456 -0.00020 61 4ZZ 0.00002 0.00544 0.00314 -0.00453 -0.00012 62 4XY 0.00009 -0.00004 0.00000 -0.00002 0.00037 63 4XZ 0.00008 -0.00003 0.00001 0.00003 0.00029 64 4YZ -0.00004 -0.00001 0.00004 -0.00002 -0.00017 6 7 8 9 10 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -7.22308 -7.22308 -7.21483 -0.94594 -0.75497 1 1 Cl 1S 0.00000 0.00000 -0.00353 0.06336 0.00000 2 2S -0.00000 0.00000 0.01304 -0.27853 0.00000 3 2PX 0.00000 0.99083 0.00000 0.00000 0.12857 4 2PY 0.99083 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00000 0.00000 0.99146 0.04194 0.00000 6 3S -0.00000 0.00000 -0.00010 0.58054 0.00000 7 3PX 0.00000 0.03017 0.00000 0.00000 -0.29815 8 3PY 0.03017 0.00000 0.00000 -0.00000 0.00000 9 3PZ -0.00000 0.00000 0.02709 -0.09600 0.00000 10 4S -0.00000 0.00000 -0.00488 0.02532 0.00000 11 4PX 0.00000 -0.00515 0.00000 0.00000 0.00717 12 4PY -0.00515 0.00000 -0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.00516 0.03193 0.00000 14 5XX -0.00142 0.00000 0.00001 0.00448 0.00000 15 5YY 0.00142 0.00000 0.00001 0.00448 0.00000 16 5ZZ 0.00000 0.00000 -0.00077 -0.02369 0.00000 17 5XY 0.00000 -0.00165 0.00000 0.00000 0.05191 18 5XZ 0.00000 -0.00215 0.00000 0.00000 0.04385 19 5YZ -0.00215 0.00000 -0.00000 -0.00000 0.00000 20 2 O 1S -0.00005 0.00000 -0.00007 -0.08071 0.00000 21 2S 0.00064 0.00000 -0.00053 0.16991 0.00000 22 2PX 0.00000 -0.00012 0.00000 0.00000 -0.01690 23 2PY 0.00029 0.00000 -0.00004 -0.08259 0.00000 24 2PZ -0.00017 0.00000 -0.00005 0.02765 0.00000 25 3S -0.00236 0.00000 0.00265 0.17287 0.00000 26 3PX 0.00000 -0.00005 0.00000 0.00000 -0.01002 27 3PY 0.00387 0.00000 -0.00182 -0.04332 0.00000 28 3PZ -0.00135 0.00000 0.00052 0.00976 0.00000 29 4XX 0.00058 0.00000 -0.00045 -0.00617 0.00000 30 4YY -0.00149 0.00000 0.00055 0.01391 0.00000 31 4ZZ 0.00022 0.00000 -0.00073 -0.00420 0.00000 32 4XY 0.00000 0.00071 0.00000 0.00000 0.00217 33 4XZ 0.00000 -0.00027 0.00000 0.00000 -0.00052 34 4YZ 0.00104 0.00000 0.00032 -0.00745 0.00000 35 3 O 1S 0.00003 0.00005 -0.00007 -0.08071 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0.00289 -0.00157 -0.03752 0.03169 57 3PY 0.00093 -0.00169 0.00091 0.02166 -0.02409 58 3PZ 0.00067 -0.00117 0.00052 0.00976 -0.01909 59 4XX 0.00095 -0.00058 0.00030 0.00889 -0.00499 60 4YY -0.00049 -0.00021 -0.00020 -0.00115 0.00166 61 4ZZ -0.00011 0.00019 -0.00073 -0.00420 0.00420 62 4XY -0.00021 0.00107 -0.00050 -0.01004 0.00883 63 4XZ -0.00057 0.00071 0.00028 -0.00646 0.00638 64 4YZ 0.00006 -0.00057 -0.00016 0.00373 -0.00398 11 12 13 14 15 (E)--O (A1)--O (A1)--O (E)--O (E)--O Eigenvalues -- -0.75497 -0.45783 -0.28996 -0.27327 -0.27327 1 1 Cl 1S 0.00000 0.05710 -0.00070 0.00000 0.00000 2 2S -0.00000 -0.24875 -0.00378 0.00000 -0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19671 0.00000 4 2PY -0.12857 -0.00000 0.00000 0.00000 -0.19671 5 2PZ 0.00000 -0.07439 -0.23149 0.00000 -0.00000 6 3S 0.00000 0.59350 -0.02818 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.52189 0.00000 8 3PY 0.29815 0.00000 -0.00000 0.00000 0.52189 9 3PZ -0.00000 0.17825 0.60329 0.00000 0.00000 10 4S -0.00000 0.24000 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-0.00000 0.00000 -0.00000 -0.00000 0.00000 48 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 50 4 O 1S -0.00000 0.00000 0.00000 -0.00000 0.00000 51 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 52 2PX 0.00000 0.00000 -0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 54 2PZ -0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 -0.00015 -0.00000 0.00000 -0.00000 56 3PX 0.00003 -0.00002 -0.00000 0.00000 0.00001 57 3PY 0.00000 -0.00004 -0.00000 -0.00000 -0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00004 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 61 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 62 4XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 63 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00000 0.00000 -0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.51237 37 2PX 0.00000 0.55312 38 2PY 0.00000 0.00000 0.67271 39 2PZ 0.00000 0.00000 0.00000 0.73004 40 3S 0.49504 0.00000 0.00000 0.00000 0.95535 41 3PX 0.00000 0.19430 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.24680 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.28121 0.00000 44 4XX -0.00234 0.00000 0.00000 0.00000 -0.00864 45 4YY -0.00560 0.00000 0.00000 0.00000 -0.01297 46 4ZZ -0.00675 0.00000 0.00000 0.00000 -0.01558 47 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 48 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 49 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 50 4 O 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 51 2S -0.00000 -0.00000 0.00000 0.00000 0.00013 52 2PX -0.00000 -0.00003 0.00000 0.00000 -0.00080 53 2PY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 54 2PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 55 3S 0.00013 -0.00080 0.00000 -0.00000 0.00299 56 3PX -0.00020 -0.00529 0.00000 -0.00000 -0.00434 57 3PY -0.00000 -0.00000 -0.00005 -0.00000 -0.00000 58 3PZ 0.00000 0.00000 -0.00000 0.00019 -0.00000 59 4XX -0.00000 -0.00000 0.00000 -0.00000 -0.00031 60 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00003 61 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00001 62 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 63 4XZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 64 4YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 41 42 43 44 45 41 3PX 0.28702 42 3PY 0.00000 0.36777 43 3PZ 0.00000 0.00000 0.43752 44 4XX 0.00000 0.00000 0.00000 0.00317 45 4YY 0.00000 0.00000 0.00000 -0.00015 0.00185 46 4ZZ 0.00000 0.00000 0.00000 -0.00006 0.00014 47 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 48 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 50 4 O 1S 0.00001 -0.00000 0.00000 0.00000 -0.00000 51 2S -0.00020 -0.00000 0.00000 -0.00000 0.00000 52 2PX -0.00529 -0.00000 0.00000 -0.00000 0.00000 53 2PY 0.00000 -0.00005 -0.00000 0.00000 -0.00000 54 2PZ -0.00000 -0.00000 0.00019 -0.00000 -0.00000 55 3S -0.00434 0.00000 0.00000 -0.00031 0.00003 56 3PX -0.02837 0.00000 0.00000 -0.00029 0.00006 57 3PY -0.00000 -0.00041 -0.00000 0.00000 0.00000 58 3PZ -0.00000 -0.00000 0.00262 -0.00000 0.00000 59 4XX -0.00029 0.00000 -0.00000 0.00001 -0.00000 60 4YY 0.00006 0.00000 0.00000 -0.00000 -0.00000 61 4ZZ 0.00003 -0.00000 -0.00000 -0.00000 0.00000 62 4XY -0.00000 0.00003 -0.00000 0.00000 -0.00000 63 4XZ 0.00000 -0.00000 0.00005 0.00000 0.00000 64 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00163 47 4XY 0.00000 0.00162 48 4XZ -0.00000 0.00000 0.00160 49 4YZ -0.00000 -0.00000 -0.00000 0.00082 50 4 O 1S -0.00000 -0.00000 0.00000 0.00000 2.08225 51 2S -0.00000 0.00000 -0.00000 -0.00000 -0.04341 52 2PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 53 2PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 54 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 0.00000 -0.00000 -0.00000 -0.04776 56 3PX 0.00003 -0.00000 0.00000 -0.00000 0.00000 57 3PY -0.00000 0.00003 -0.00000 -0.00000 0.00000 58 3PZ -0.00000 -0.00000 0.00005 0.00000 0.00000 59 4XX -0.00000 -0.00000 -0.00000 0.00000 -0.00045 60 4YY 0.00000 0.00000 -0.00000 0.00000 -0.00035 61 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00032 62 4XY -0.00000 0.00000 -0.00000 0.00000 0.00000 63 4XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.51237 52 2PX 0.00000 0.55312 53 2PY 0.00000 0.00000 0.67271 54 2PZ 0.00000 0.00000 0.00000 0.73004 55 3S 0.49504 0.00000 0.00000 0.00000 0.95535 56 3PX 0.00000 0.19430 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.24680 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.28121 0.00000 59 4XX -0.00234 0.00000 0.00000 0.00000 -0.00864 60 4YY -0.00560 0.00000 0.00000 0.00000 -0.01297 61 4ZZ -0.00675 0.00000 0.00000 0.00000 -0.01558 62 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 63 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 64 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 56 57 58 59 60 56 3PX 0.28702 57 3PY 0.00000 0.36777 58 3PZ 0.00000 0.00000 0.43752 59 4XX 0.00000 0.00000 0.00000 0.00317 60 4YY 0.00000 0.00000 0.00000 -0.00015 0.00185 61 4ZZ 0.00000 0.00000 0.00000 -0.00006 0.00014 62 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 63 4XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 61 62 63 64 61 4ZZ 0.00163 62 4XY 0.00000 0.00162 63 4XZ -0.00000 0.00000 0.00160 64 4YZ -0.00000 -0.00000 -0.00000 0.00082 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98906 3 2PX 1.98877 4 2PY 1.98877 5 2PZ 1.99200 6 3S 1.51772 7 3PX 0.94103 8 3PY 0.94103 9 3PZ 1.22375 10 4S 0.32198 11 4PX 0.19763 12 4PY 0.19763 13 4PZ 0.29174 14 5XX 0.04989 15 5YY 0.04989 16 5ZZ 0.02121 17 5XY 0.11536 18 5XZ 0.06543 19 5YZ 0.06543 20 2 O 1S 1.99299 21 2S 0.91814 22 2PX 1.03090 23 2PY 0.74802 24 2PZ 1.03186 25 3S 1.06976 26 3PX 0.72785 27 3PY 0.44136 28 3PZ 0.72235 29 4XX -0.01661 30 4YY 0.01451 31 4ZZ -0.01350 32 4XY 0.00572 33 4XZ 0.00114 34 4YZ 0.00652 35 3 O 1S 1.99299 36 2S 0.91814 37 2PX 0.81874 38 2PY 0.96018 39 2PZ 1.03186 40 3S 1.06976 41 3PX 0.51298 42 3PY 0.65623 43 3PZ 0.72235 44 4XX 0.00597 45 4YY -0.00959 46 4ZZ -0.01350 47 4XY 0.00723 48 4XZ 0.00517 49 4YZ 0.00248 50 4 O 1S 1.99299 51 2S 0.91814 52 2PX 0.81874 53 2PY 0.96018 54 2PZ 1.03186 55 3S 1.06976 56 3PX 0.51298 57 3PY 0.65623 58 3PZ 0.72235 59 4XX 0.00597 60 4YY -0.00959 61 4ZZ -0.01350 62 4XY 0.00723 63 4XZ 0.00517 64 4YZ 0.00248 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.911024 0.015324 0.015324 0.015324 2 O 0.015324 8.755052 -0.044687 -0.044687 3 O 0.015324 -0.044687 8.755052 -0.044687 4 O 0.015324 -0.044687 -0.044687 8.755052 Mulliken charges: 1 1 Cl 1.043004 2 O -0.681001 3 O -0.681001 4 O -0.681001 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.043004 2 O -0.681001 3 O -0.681001 4 O -0.681001 Electronic spatial extent (au): = 264.9765 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 2.0196 Tot= 2.0196 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2401 YY= -37.2401 ZZ= -29.4225 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6059 YY= -2.6059 ZZ= 5.2117 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -5.6228 ZZZ= 0.7450 XYY= -0.0000 XXY= 5.6228 XXZ= 1.8054 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.8054 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -144.6293 YYYY= -144.6293 ZZZZ= -36.7489 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.2486 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -48.2098 XXZZ= -28.7060 YYZZ= -28.7060 XXYZ= -0.2486 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.814190447199D+02 E-N=-1.998021106823D+03 KE= 6.824256024941D+02 Symmetry A' KE= 5.581302619787D+02 Symmetry A" KE= 1.242953405154D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.582298 136.911430 2 (E)--O -18.915219 29.033502 3 (E)--O -18.915219 29.033502 4 (A1)--O -18.915215 29.031469 5 (A1)--O -9.459732 21.582289 6 (E)--O -7.223077 20.546740 7 (E)--O -7.223077 20.546740 8 (A1)--O -7.214829 20.570596 9 (A1)--O -0.945939 2.845469 10 (E)--O -0.754973 2.860827 11 (E)--O -0.754973 2.860827 12 (A1)--O -0.457835 3.524390 13 (A1)--O -0.289958 2.364406 14 (E)--O -0.273269 2.743858 15 (E)--O -0.273269 2.743858 16 (E)--O -0.109685 2.149496 17 (E)--O -0.109685 2.149496 18 (E)--O -0.071975 2.295362 19 (E)--O -0.071975 2.295362 20 (A2)--O -0.036876 2.517885 21 (A1)--O -0.029346 2.605297 22 (E)--V 0.268662 3.022729 23 (E)--V 0.268662 3.022729 24 (A1)--V 0.286038 4.062313 25 (A1)--V 0.528319 2.167995 26 (E)--V 0.613638 2.799723 27 (E)--V 0.613638 2.799723 28 (A1)--V 0.629307 2.146197 29 (E)--V 0.889425 3.164031 30 (E)--V 0.889425 3.164031 31 (A1)--V 0.968514 2.869323 32 (E)--V 1.030893 2.580206 33 (E)--V 1.030893 2.580206 34 (A1)--V 1.150275 3.479794 35 (E)--V 1.170137 3.075293 36 (E)--V 1.170137 3.075293 37 (A1)--V 1.227910 3.182443 38 (E)--V 1.250024 3.476351 39 (E)--V 1.250024 3.476351 40 (A2)--V 1.263224 3.570021 41 (E)--V 1.357955 3.873891 42 (E)--V 1.357955 3.873891 43 (E)--V 1.496073 2.633294 44 (E)--V 1.496073 2.633294 45 (A1)--V 1.792307 2.633920 46 (A2)--V 1.999226 2.872961 47 (A1)--V 2.030270 2.851477 48 (E)--V 2.030787 2.827435 49 (E)--V 2.030787 2.827435 50 (E)--V 2.053128 2.932918 51 (E)--V 2.053128 2.932918 52 (A2)--V 2.069605 2.927045 53 (E)--V 2.130261 3.127034 54 (E)--V 2.130261 3.127034 55 (E)--V 2.338033 3.470615 56 (E)--V 2.338033 3.470615 57 (A1)--V 2.341552 3.458522 58 (A1)--V 2.718116 5.277929 59 (E)--V 2.894085 4.975223 60 (E)--V 2.894085 4.975223 61 (E)--V 3.790419 9.831504 62 (E)--V 3.790419 9.831504 63 (A1)--V 3.982882 10.497137 64 (A1)--V 4.563894 14.312913 Total kinetic energy from orbitals= 6.824256024941D+02 ******************************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: O3Cl(-1) Storage needed: 12664 in NPA, 16611 in NBO ( 104857488 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.77192 2 Cl 1 S Cor( 2S) 1.99981 -11.04625 3 Cl 1 S Val( 3S) 1.59117 -0.65963 4 Cl 1 S Ryd( 4S) 0.04649 0.74992 5 Cl 1 S Ryd( 5S) 0.00003 4.44372 6 Cl 1 px Cor( 2p) 1.99997 -7.21356 7 Cl 1 px Val( 3p) 0.94931 -0.06639 8 Cl 1 px Ryd( 4p) 0.02276 0.67162 9 Cl 1 py Cor( 2p) 1.99997 -7.21356 10 Cl 1 py Val( 3p) 0.94931 -0.06639 11 Cl 1 py Ryd( 4p) 0.02276 0.67162 12 Cl 1 pz Cor( 2p) 1.99996 -7.20823 13 Cl 1 pz Val( 3p) 1.52145 -0.15490 14 Cl 1 pz Ryd( 4p) 0.00429 0.65211 15 Cl 1 dxy Ryd( 3d) 0.04014 1.12832 16 Cl 1 dxz Ryd( 3d) 0.02527 1.08457 17 Cl 1 dyz Ryd( 3d) 0.02527 1.08457 18 Cl 1 dx2y2 Ryd( 3d) 0.04014 1.12832 19 Cl 1 dz2 Ryd( 3d) 0.02888 1.05348 20 O 2 S Cor( 1S) 1.99993 -18.78418 21 O 2 S Val( 2S) 1.89013 -0.70755 22 O 2 S Ryd( 3S) 0.00271 1.64054 23 O 2 S Ryd( 4S) 0.00046 3.42293 24 O 2 px Val( 2p) 1.82874 -0.05776 25 O 2 px Ryd( 3p) 0.00067 1.22114 26 O 2 py Val( 2p) 1.35758 -0.07623 27 O 2 py Ryd( 3p) 0.00089 1.37505 28 O 2 pz Val( 2p) 1.82286 -0.06340 29 O 2 pz Ryd( 3p) 0.00107 1.21950 30 O 2 dxy Ryd( 3d) 0.00196 2.14236 31 O 2 dxz Ryd( 3d) 0.00040 2.06829 32 O 2 dyz Ryd( 3d) 0.00169 2.34099 33 O 2 dx2y2 Ryd( 3d) 0.00098 2.52958 34 O 2 dz2 Ryd( 3d) 0.00093 2.15628 35 O 3 S Cor( 1S) 1.99993 -18.78418 36 O 3 S Val( 2S) 1.89013 -0.70755 37 O 3 S Ryd( 3S) 0.00271 1.64054 38 O 3 S Ryd( 4S) 0.00046 3.42293 39 O 3 px Val( 2p) 1.47537 -0.07161 40 O 3 px Ryd( 3p) 0.00084 1.33657 41 O 3 py Val( 2p) 1.71095 -0.06238 42 O 3 py Ryd( 3p) 0.00073 1.25962 43 O 3 pz Val( 2p) 1.82286 -0.06340 44 O 3 pz Ryd( 3p) 0.00107 1.21950 45 O 3 dxy Ryd( 3d) 0.00122 2.43277 46 O 3 dxz Ryd( 3d) 0.00137 2.27282 47 O 3 dyz Ryd( 3d) 0.00072 2.13646 48 O 3 dx2y2 Ryd( 3d) 0.00171 2.23916 49 O 3 dz2 Ryd( 3d) 0.00093 2.15628 50 O 4 S Cor( 1S) 1.99993 -18.78418 51 O 4 S Val( 2S) 1.89013 -0.70755 52 O 4 S Ryd( 3S) 0.00271 1.64054 53 O 4 S Ryd( 4S) 0.00046 3.42293 54 O 4 px Val( 2p) 1.47537 -0.07161 55 O 4 px Ryd( 3p) 0.00084 1.33657 56 O 4 py Val( 2p) 1.71095 -0.06238 57 O 4 py Ryd( 3p) 0.00073 1.25962 58 O 4 pz Val( 2p) 1.82286 -0.06340 59 O 4 pz Ryd( 3p) 0.00107 1.21950 60 O 4 dxy Ryd( 3d) 0.00122 2.43277 61 O 4 dxz Ryd( 3d) 0.00137 2.27282 62 O 4 dyz Ryd( 3d) 0.00072 2.13646 63 O 4 dx2y2 Ryd( 3d) 0.00171 2.23916 64 O 4 dz2 Ryd( 3d) 0.00093 2.15628 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.73300 9.99971 5.01124 0.25605 15.26700 O 2 -0.91100 1.99993 6.89931 0.01175 8.91100 O 3 -0.91100 1.99993 6.89931 0.01175 8.91100 O 4 -0.91100 1.99993 6.89931 0.01175 8.91100 ======================================================================= * Total * -1.00000 15.99951 25.70918 0.29131 42.00000 Natural Population -------------------------------------------------------- Core 15.99951 ( 99.9969% of 16) Valence 25.70918 ( 98.8815% of 26) Natural Minimal Basis 41.70869 ( 99.3064% of 42) Natural Rydberg Basis 0.29131 ( 0.6936% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.59)3p( 3.42)4S( 0.05)3d( 0.16)4p( 0.05) O 2 [core]2S( 1.89)2p( 5.01)3d( 0.01) O 3 [core]2S( 1.89)2p( 5.01)3d( 0.01) O 4 [core]2S( 1.89)2p( 5.01)3d( 0.01) 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 38.89533 3.10467 8 9 0 4 6 7 0.19 2(2) 1.90 38.89533 3.10467 8 9 0 4 6 7 0.19 3(1) 1.80 41.10401 0.89599 8 3 0 10 0 3 0.19 4(2) 1.80 41.10401 0.89599 8 3 0 10 0 3 0.19 5(1) 1.70 41.10401 0.89599 8 3 0 10 0 3 0.19 6(2) 1.70 41.10401 0.89599 8 3 0 10 0 3 0.19 7(1) 1.60 41.10401 0.89599 8 3 0 10 0 3 0.19 8(2) 1.60 41.10401 0.89599 8 3 0 10 0 3 0.19 9(1) 1.50 41.10401 0.89599 8 3 0 10 0 3 0.19 10(2) 1.50 41.10401 0.89599 8 3 0 10 0 3 0.19 11(1) 1.80 41.10401 0.89599 8 3 0 10 0 3 0.19 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99951 ( 99.997% of 16) Valence Lewis 25.10451 ( 96.556% of 26) ================== ============================ Total Lewis 41.10401 ( 97.867% of 42) ----------------------------------------------------- Valence non-Lewis 0.63568 ( 1.514% of 42) Rydberg non-Lewis 0.26030 ( 0.620% of 42) ================== ============================ Total non-Lewis 0.89599 ( 2.133% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99144) BD ( 1)Cl 1 - O 2 ( 44.74%) 0.6689*Cl 1 s( 16.33%)p 5.04( 82.39%)d 0.08( 1.28%) -0.0000 -0.0000 0.3948 -0.0863 0.0005 0.0000 -0.0000 0.0000 0.0000 0.8050 -0.0802 -0.0000 -0.4115 0.0021 0.0000 0.0000 -0.0724 -0.0832 -0.0254 ( 55.26%) 0.7434* O 2 s( 13.22%)p 6.55( 86.67%)d 0.01( 0.10%) 0.0000 0.3620 -0.0325 0.0098 0.0000 0.0000 -0.8795 -0.0224 0.3044 0.0033 0.0000 0.0000 -0.0163 -0.0253 -0.0118 2. (1.99144) BD ( 1)Cl 1 - O 3 ( 44.74%) 0.6689*Cl 1 s( 16.33%)p 5.04( 82.39%)d 0.08( 1.28%) 0.0000 0.0000 -0.3948 0.0863 -0.0005 0.0000 0.6972 -0.0695 0.0000 0.4025 -0.0401 0.0000 0.4115 -0.0021 -0.0720 -0.0627 -0.0362 -0.0416 0.0254 ( 55.26%) 0.7434* O 3 s( 13.22%)p 6.55( 86.67%)d 0.01( 0.10%) -0.0000 -0.3620 0.0325 -0.0098 -0.7617 -0.0194 -0.4398 -0.0112 -0.3044 -0.0033 -0.0219 -0.0141 -0.0081 -0.0126 0.0118 3. (1.99144) BD ( 1)Cl 1 - O 4 ( 44.74%) 0.6689*Cl 1 s( 16.33%)p 5.04( 82.39%)d 0.08( 1.28%) -0.0000 -0.0000 0.3948 -0.0863 0.0005 0.0000 0.6972 -0.0695 -0.0000 -0.4025 0.0401 -0.0000 -0.4115 0.0021 -0.0720 -0.0627 0.0362 0.0416 -0.0254 ( 55.26%) 0.7434* O 4 s( 13.22%)p 6.55( 86.67%)d 0.01( 0.10%) 0.0000 0.3620 -0.0325 0.0098 -0.7617 -0.0194 0.4398 0.0112 0.3044 0.0033 -0.0219 -0.0141 0.0081 0.0126 -0.0118 4. (2.00000) CR ( 1)Cl 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 5. (1.99981) CR ( 2)Cl 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 6. (1.99997) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) -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 7. (1.99997) CR ( 4)Cl 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 8. (1.99996) CR ( 5)Cl 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 1.0000 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 9. (1.99993) CR ( 1) O 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0002 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 10. (1.99993) CR ( 1) O 3 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 11. (1.99993) CR ( 1) O 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 -0.0000 0.0000 0.0001 -0.0000 -0.0001 0.0000 0.0002 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 12. (1.99786) LP ( 1)Cl 1 s( 53.15%)p 0.88( 46.79%)d 0.00( 0.06%) -0.0000 0.0000 0.7264 0.0623 -0.0004 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6825 0.0456 0.0000 0.0000 -0.0000 -0.0000 0.0248 13. (1.99763) LP ( 1) O 2 s( 85.13%)p 0.17( 14.87%)d 0.00( 0.00%) -0.0000 0.9226 0.0056 -0.0030 0.0000 0.0000 0.2925 0.0033 -0.2512 -0.0003 0.0000 0.0000 0.0037 -0.0015 -0.0030 14. (1.88219) LP ( 2) O 2 s( 1.75%)p56.08( 98.14%)d 0.06( 0.11%) -0.0003 0.1321 -0.0051 0.0035 0.0000 0.0000 0.3724 -0.0054 0.9179 -0.0084 0.0000 0.0000 -0.0263 0.0100 0.0186 15. (1.83097) LP ( 3) O 2 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) 0.0000 0.0000 0.0000 0.0000 0.9994 -0.0014 0.0000 0.0000 0.0000 0.0000 -0.0318 0.0143 0.0000 0.0000 0.0000 16. (1.99763) LP ( 1) O 3 s( 85.13%)p 0.17( 14.87%)d 0.00( 0.00%) -0.0000 0.9226 0.0056 -0.0030 -0.2533 -0.0029 -0.1463 -0.0017 -0.2512 -0.0003 0.0013 -0.0032 -0.0019 0.0008 -0.0030 17. (1.88219) LP ( 2) O 3 s( 1.75%)p56.08( 98.14%)d 0.06( 0.11%) -0.0003 0.1321 -0.0051 0.0035 -0.3225 0.0047 -0.1862 0.0027 0.9179 -0.0084 -0.0087 0.0227 0.0131 -0.0050 0.0186 18. (1.83097) LP ( 3) O 3 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) -0.0000 -0.0000 -0.0000 0.0000 -0.4997 0.0007 0.8655 -0.0012 0.0000 -0.0000 0.0159 -0.0071 0.0124 -0.0275 -0.0000 19. (1.99763) LP ( 1) O 4 s( 85.13%)p 0.17( 14.87%)d 0.00( 0.00%) -0.0000 0.9226 0.0056 -0.0030 0.2533 0.0029 -0.1463 -0.0017 -0.2512 -0.0003 -0.0013 0.0032 -0.0019 0.0008 -0.0030 20. (1.88219) LP ( 2) O 4 s( 1.75%)p56.08( 98.14%)d 0.06( 0.11%) -0.0003 0.1321 -0.0051 0.0035 0.3225 -0.0047 -0.1862 0.0027 0.9179 -0.0084 0.0087 -0.0227 0.0131 -0.0050 0.0186 21. (1.83097) LP ( 3) O 4 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.12%) -0.0000 0.0000 -0.0000 0.0000 0.4997 -0.0007 0.8655 -0.0012 0.0000 -0.0000 -0.0159 0.0071 0.0124 -0.0275 -0.0000 22. (0.06796) RY*( 1)Cl 1 s( 0.00%)p 1.00( 35.81%)d 1.79( 64.19%) -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.1620 0.5761 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7345 0.3199 -0.0000 0.0000 0.0000 23. (0.06796) RY*( 2)Cl 1 s( 0.00%)p 1.00( 35.81%)d 1.79( 64.19%) 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1620 0.5761 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.3199 0.7345 -0.0000 24. (0.05345) RY*( 3)Cl 1 s( 44.32%)p 0.04( 1.96%)d 1.21( 53.71%) -0.0000 -0.0000 0.0474 0.6641 -0.0002 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.1389 0.0183 -0.0000 -0.0000 0.0000 0.0000 0.7329 25. (0.02566) RY*( 4)Cl 1 s( 0.00%)p 1.00( 5.83%)d16.16( 94.17%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0396 0.2381 0.0000 0.0000 0.0000 0.0000 0.0000 0.8028 -0.5452 0.0000 26. (0.02566) RY*( 5)Cl 1 s( 0.00%)p 1.00( 5.83%)d16.16( 94.17%) -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0396 0.2381 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.5452 0.8028 0.0000 0.0000 -0.0000 27. (0.00179) RY*( 6)Cl 1 s( 0.00%)p 1.00( 60.18%)d 0.66( 39.82%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0076 0.7757 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.3910 -0.4952 -0.0000 -0.0000 0.0000 28. (0.00179) RY*( 7)Cl 1 s( 0.00%)p 1.00( 60.18%)d 0.66( 39.82%) 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0076 -0.7757 0.0000 0.0000 0.0000 0.0000 0.0000 0.4952 0.3910 0.0000 29. (0.00116) RY*( 8)Cl 1 s( 51.92%)p 0.12( 6.45%)d 0.80( 41.63%) -0.0000 -0.0000 0.0417 0.7016 0.1588 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0685 -0.2446 -0.0000 -0.0000 0.0000 0.0000 -0.6452 30. (0.00003) RY*( 9)Cl 1 s( 2.96%)p31.65( 93.66%)d 1.14( 3.39%) 31. (0.00000) RY*(10)Cl 1 s( 98.65%)p 0.00( 0.33%)d 0.01( 1.01%) 32. (0.00297) RY*( 1) O 2 s( 76.31%)p 0.31( 23.60%)d 0.00( 0.08%) 0.0000 0.0076 0.8564 0.1722 0.0000 0.0000 -0.0303 0.3085 0.0145 -0.3738 0.0000 0.0000 0.0112 -0.0240 -0.0121 33. (0.00100) RY*( 2) O 2 s( 19.48%)p 3.46( 67.29%)d 0.68( 13.23%) -0.0000 -0.0067 -0.2462 0.3662 -0.0000 -0.0000 0.0215 -0.4093 -0.0075 -0.7106 -0.0000 -0.0000 0.1511 -0.1708 -0.2834 34. (0.00069) RY*( 3) O 2 s( 0.00%)p 1.00( 96.72%)d 0.03( 3.28%) 0.0000 0.0000 0.0000 0.0000 0.0010 0.9835 0.0000 0.0000 0.0000 0.0000 0.0653 0.1688 0.0000 0.0000 0.0000 35. (0.00013) RY*( 4) O 2 s( 45.68%)p 0.52( 23.74%)d 0.67( 30.58%) -0.0000 -0.0025 -0.0740 0.6718 -0.0000 -0.0000 0.0134 0.2904 0.0048 0.3910 -0.0000 -0.0000 -0.1089 0.0279 -0.5414 36. (0.00010) RY*( 5) O 2 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) 0.0000 0.0000 0.0000 0.0000 0.0303 -0.0806 0.0000 0.0000 0.0000 0.0000 0.9926 0.0853 0.0000 0.0000 0.0000 37. (0.00004) RY*( 6) O 2 s( 13.46%)p 4.04( 54.39%)d 2.39( 32.15%) 38. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 2.66%)d36.65( 97.34%) 39. (0.00000) RY*( 8) O 2 s( 4.70%)p 3.66( 17.17%)d16.64( 78.14%) 40. (0.00001) RY*( 9) O 2 s( 4.39%)p 3.08( 13.49%)d18.73( 82.12%) 41. (0.00000) RY*(10) O 2 s( 35.90%)p 0.02( 0.63%)d 1.77( 63.48%) 42. (0.00297) RY*( 1) O 3 s( 76.31%)p 0.31( 23.60%)d 0.00( 0.08%) -0.0000 0.0076 0.8564 0.1722 0.0262 -0.2671 0.0151 -0.1542 0.0145 -0.3738 0.0207 -0.0097 -0.0056 0.0120 -0.0121 43. (0.00100) RY*( 2) O 3 s( 19.48%)p 3.46( 67.29%)d 0.68( 13.23%) 0.0000 -0.0067 -0.2462 0.3662 -0.0186 0.3544 -0.0107 0.2046 -0.0075 -0.7106 0.1479 -0.1309 -0.0755 0.0854 -0.2834 44. (0.00069) RY*( 3) O 3 s( 0.00%)p 1.00( 96.72%)d 0.03( 3.28%) -0.0000 0.0000 0.0000 -0.0000 -0.0005 -0.4917 0.0009 0.8517 0.0000 -0.0000 -0.0327 -0.0844 0.1462 0.0566 -0.0000 45. (0.00013) RY*( 4) O 3 s( 45.68%)p 0.52( 23.74%)d 0.67( 30.58%) 0.0000 -0.0025 -0.0740 0.6718 -0.0116 -0.2515 -0.0067 -0.1452 0.0048 0.3910 -0.0242 0.0943 0.0545 -0.0140 -0.5414 46. (0.00010) RY*( 5) O 3 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) -0.0000 0.0000 -0.0000 0.0000 -0.0151 0.0403 0.0262 -0.0698 0.0000 0.0000 -0.4963 -0.0426 0.0738 0.8596 0.0000 47. (0.00004) RY*( 6) O 3 s( 13.46%)p 4.04( 54.39%)d 2.39( 32.15%) 48. (0.00001) RY*( 7) O 3 s( 5.96%)p 3.30( 19.66%)d12.48( 74.38%) 49. (0.00000) RY*( 8) O 3 s( 0.58%)p 7.65( 4.45%)d99.99( 94.97%) 50. (0.00000) RY*( 9) O 3 s( 36.26%)p 0.01( 0.47%)d 1.74( 63.27%) 51. (0.00000) RY*(10) O 3 s( 2.17%)p 4.31( 9.36%)d40.73( 88.46%) 52. (0.00297) RY*( 1) O 4 s( 76.31%)p 0.31( 23.60%)d 0.00( 0.08%) 0.0000 0.0076 0.8564 0.1722 -0.0262 0.2671 0.0151 -0.1542 0.0145 -0.3738 -0.0207 0.0097 -0.0056 0.0120 -0.0121 53. (0.00100) RY*( 2) O 4 s( 19.48%)p 3.46( 67.29%)d 0.68( 13.23%) -0.0000 -0.0067 -0.2462 0.3662 0.0186 -0.3544 -0.0107 0.2046 -0.0075 -0.7106 -0.1479 0.1309 -0.0755 0.0854 -0.2834 54. (0.00069) RY*( 3) O 4 s( 0.00%)p 1.00( 96.72%)d 0.03( 3.28%) -0.0000 -0.0000 -0.0000 0.0000 0.0005 0.4917 0.0009 0.8517 -0.0000 -0.0000 0.0327 0.0844 0.1462 0.0566 -0.0000 55. (0.00013) RY*( 4) O 4 s( 45.68%)p 0.52( 23.74%)d 0.67( 30.58%) -0.0000 -0.0025 -0.0740 0.6718 0.0116 0.2515 -0.0067 -0.1452 0.0048 0.3910 0.0242 -0.0943 0.0545 -0.0140 -0.5414 56. (0.00010) RY*( 5) O 4 s( 0.00%)p 1.00( 0.74%)d99.99( 99.26%) -0.0000 0.0000 0.0000 -0.0000 0.0151 -0.0403 0.0262 -0.0698 0.0000 -0.0000 0.4963 0.0426 0.0738 0.8596 0.0000 57. (0.00004) RY*( 6) O 4 s( 13.46%)p 4.04( 54.39%)d 2.39( 32.15%) 58. (0.00001) RY*( 7) O 4 s( 5.96%)p 3.30( 19.66%)d12.48( 74.38%) 59. (0.00000) RY*( 8) O 4 s( 0.58%)p 7.65( 4.45%)d99.99( 94.97%) 60. (0.00000) RY*( 9) O 4 s( 36.26%)p 0.01( 0.47%)d 1.74( 63.27%) 61. (0.00000) RY*(10) O 4 s( 2.17%)p 4.31( 9.36%)d40.73( 88.46%) 62. (0.21189) BD*( 1)Cl 1 - O 2 ( 55.26%) 0.7434*Cl 1 s( 16.33%)p 5.04( 82.39%)d 0.08( 1.28%) -0.0000 -0.0000 0.3948 -0.0863 0.0005 0.0000 -0.0000 0.0000 0.0000 0.8050 -0.0802 -0.0000 -0.4115 0.0021 0.0000 0.0000 -0.0724 -0.0832 -0.0254 ( 44.74%) -0.6689* O 2 s( 13.22%)p 6.55( 86.67%)d 0.01( 0.10%) 0.0000 0.3620 -0.0325 0.0098 0.0000 0.0000 -0.8795 -0.0224 0.3044 0.0033 0.0000 0.0000 -0.0163 -0.0253 -0.0118 63. (0.21189) BD*( 1)Cl 1 - O 3 ( 55.26%) 0.7434*Cl 1 s( 16.33%)p 5.04( 82.39%)d 0.08( 1.28%) 0.0000 0.0000 -0.3948 0.0863 -0.0005 0.0000 0.6972 -0.0695 0.0000 0.4025 -0.0401 0.0000 0.4115 -0.0021 -0.0720 -0.0627 -0.0362 -0.0416 0.0254 ( 44.74%) -0.6689* O 3 s( 13.22%)p 6.55( 86.67%)d 0.01( 0.10%) -0.0000 -0.3620 0.0325 -0.0098 -0.7617 -0.0194 -0.4398 -0.0112 -0.3044 -0.0033 -0.0219 -0.0141 -0.0081 -0.0126 0.0118 64. (0.21189) BD*( 1)Cl 1 - O 4 ( 55.26%) 0.7434*Cl 1 s( 16.33%)p 5.04( 82.39%)d 0.08( 1.28%) -0.0000 -0.0000 0.3948 -0.0863 0.0005 0.0000 0.6972 -0.0695 -0.0000 -0.4025 0.0401 -0.0000 -0.4115 0.0021 -0.0720 -0.0627 0.0362 0.0416 -0.0254 ( 44.74%) -0.6689* O 4 s( 13.22%)p 6.55( 86.67%)d 0.01( 0.10%) 0.0000 0.3620 -0.0325 0.0098 -0.7617 -0.0194 0.4398 0.0112 0.3044 0.0033 -0.0219 -0.0141 0.0081 0.0126 -0.0118 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 ======================================================================================== 1. BD ( 1)Cl 1 - O 2 110.2 90.0 119.5 90.0 9.2 71.2 270.0 1.4 2. BD ( 1)Cl 1 - O 3 110.2 210.0 119.5 210.0 9.2 71.2 30.0 1.4 3. BD ( 1)Cl 1 - O 4 110.2 330.0 119.5 330.0 9.2 71.2 150.0 1.4 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 14. LP ( 2) O 2 -- -- 22.0 90.0 -- -- -- -- 15. LP ( 3) O 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2) O 3 -- -- 22.0 210.0 -- -- -- -- 18. LP ( 3) O 3 -- -- 90.0 120.0 -- -- -- -- 20. LP ( 2) O 4 -- -- 22.0 330.0 -- -- -- -- 21. LP ( 3) O 4 -- -- 90.0 60.0 -- -- -- -- 62. BD*( 1)Cl 1 - O 2 110.2 90.0 119.5 90.0 9.2 71.2 270.0 1.4 63. BD*( 1)Cl 1 - O 3 110.2 210.0 119.5 210.0 9.2 71.2 30.0 1.4 64. BD*( 1)Cl 1 - O 4 110.2 330.0 119.5 330.0 9.2 71.2 150.0 1.4 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 1. BD ( 1)Cl 1 - O 2 / 23. RY*( 2)Cl 1 0.55 1.47 0.026 1. BD ( 1)Cl 1 - O 2 / 62. BD*( 1)Cl 1 - O 2 0.87 0.99 0.028 1. BD ( 1)Cl 1 - O 2 / 63. BD*( 1)Cl 1 - O 3 1.67 0.99 0.038 1. BD ( 1)Cl 1 - O 2 / 64. BD*( 1)Cl 1 - O 4 1.67 0.99 0.038 2. BD ( 1)Cl 1 - O 3 / 62. BD*( 1)Cl 1 - O 2 1.67 0.99 0.038 2. BD ( 1)Cl 1 - O 3 / 63. BD*( 1)Cl 1 - O 3 0.87 0.99 0.028 2. BD ( 1)Cl 1 - O 3 / 64. BD*( 1)Cl 1 - O 4 1.67 0.99 0.038 3. BD ( 1)Cl 1 - O 4 / 62. BD*( 1)Cl 1 - O 2 1.67 0.99 0.038 3. BD ( 1)Cl 1 - O 4 / 63. BD*( 1)Cl 1 - O 3 1.67 0.99 0.038 3. BD ( 1)Cl 1 - O 4 / 64. BD*( 1)Cl 1 - O 4 0.87 0.99 0.028 9. CR ( 1) O 2 / 23. RY*( 2)Cl 1 0.66 19.63 0.104 12. LP ( 1)Cl 1 / 24. RY*( 3)Cl 1 0.55 1.23 0.023 12. LP ( 1)Cl 1 / 33. RY*( 2) O 2 0.81 2.12 0.037 12. LP ( 1)Cl 1 / 43. RY*( 2) O 3 0.81 2.12 0.037 12. LP ( 1)Cl 1 / 53. RY*( 2) O 4 0.81 2.12 0.037 13. LP ( 1) O 2 / 28. RY*( 7)Cl 1 1.38 1.63 0.042 14. LP ( 2) O 2 / 24. RY*( 3)Cl 1 5.00 0.81 0.058 14. LP ( 2) O 2 / 25. RY*( 4)Cl 1 6.60 1.04 0.076 14. LP ( 2) O 2 / 63. BD*( 1)Cl 1 - O 3 6.47 0.43 0.048 14. LP ( 2) O 2 / 64. BD*( 1)Cl 1 - O 4 6.47 0.43 0.048 15. LP ( 3) O 2 / 22. RY*( 1)Cl 1 6.02 0.90 0.067 15. LP ( 3) O 2 / 26. RY*( 5)Cl 1 4.77 1.02 0.065 15. LP ( 3) O 2 / 63. BD*( 1)Cl 1 - O 3 12.22 0.41 0.064 15. LP ( 3) O 2 / 64. BD*( 1)Cl 1 - O 4 12.22 0.41 0.064 16. LP ( 1) O 3 / 27. RY*( 6)Cl 1 1.04 1.63 0.037 17. LP ( 2) O 3 / 24. RY*( 3)Cl 1 5.00 0.81 0.058 17. LP ( 2) O 3 / 25. RY*( 4)Cl 1 1.65 1.04 0.038 17. LP ( 2) O 3 / 26. RY*( 5)Cl 1 4.95 1.04 0.065 17. LP ( 2) O 3 / 62. BD*( 1)Cl 1 - O 2 6.47 0.43 0.048 17. LP ( 2) O 3 / 64. BD*( 1)Cl 1 - O 4 6.47 0.43 0.048 18. LP ( 3) O 3 / 22. RY*( 1)Cl 1 1.50 0.90 0.034 18. LP ( 3) O 3 / 23. RY*( 2)Cl 1 4.51 0.90 0.058 18. LP ( 3) O 3 / 25. RY*( 4)Cl 1 3.58 1.02 0.056 18. LP ( 3) O 3 / 26. RY*( 5)Cl 1 1.19 1.02 0.032 18. LP ( 3) O 3 / 62. BD*( 1)Cl 1 - O 2 12.22 0.41 0.064 18. LP ( 3) O 3 / 64. BD*( 1)Cl 1 - O 4 12.22 0.41 0.064 19. LP ( 1) O 4 / 27. RY*( 6)Cl 1 1.04 1.63 0.037 20. LP ( 2) O 4 / 24. RY*( 3)Cl 1 5.00 0.81 0.058 20. LP ( 2) O 4 / 25. RY*( 4)Cl 1 1.65 1.04 0.038 20. LP ( 2) O 4 / 26. RY*( 5)Cl 1 4.95 1.04 0.065 20. LP ( 2) O 4 / 62. BD*( 1)Cl 1 - O 2 6.47 0.43 0.048 20. LP ( 2) O 4 / 63. BD*( 1)Cl 1 - O 3 6.47 0.43 0.048 21. LP ( 3) O 4 / 22. RY*( 1)Cl 1 1.50 0.90 0.034 21. LP ( 3) O 4 / 23. RY*( 2)Cl 1 4.51 0.90 0.058 21. LP ( 3) O 4 / 25. RY*( 4)Cl 1 3.58 1.02 0.056 21. LP ( 3) O 4 / 26. RY*( 5)Cl 1 1.19 1.02 0.032 21. LP ( 3) O 4 / 62. BD*( 1)Cl 1 - O 2 12.22 0.41 0.064 21. LP ( 3) O 4 / 63. BD*( 1)Cl 1 - O 3 12.22 0.41 0.064 62. BD*( 1)Cl 1 - O 2 / 23. RY*( 2)Cl 1 18.37 0.49 0.226 62. BD*( 1)Cl 1 - O 2 / 24. RY*( 3)Cl 1 2.87 0.38 0.081 62. BD*( 1)Cl 1 - O 2 / 28. RY*( 7)Cl 1 1.11 0.67 0.074 62. BD*( 1)Cl 1 - O 2 / 30. RY*( 9)Cl 1 0.69 0.30 0.039 62. BD*( 1)Cl 1 - O 2 / 32. RY*( 1) O 2 0.92 1.38 0.097 62. BD*( 1)Cl 1 - O 2 / 33. RY*( 2) O 2 0.71 1.27 0.082 62. BD*( 1)Cl 1 - O 2 / 37. RY*( 6) O 2 0.62 1.43 0.082 63. BD*( 1)Cl 1 - O 3 / 22. RY*( 1)Cl 1 13.78 0.49 0.195 63. BD*( 1)Cl 1 - O 3 / 23. RY*( 2)Cl 1 4.59 0.49 0.113 63. BD*( 1)Cl 1 - O 3 / 24. RY*( 3)Cl 1 2.87 0.38 0.081 63. BD*( 1)Cl 1 - O 3 / 27. RY*( 6)Cl 1 0.83 0.67 0.064 63. BD*( 1)Cl 1 - O 3 / 30. RY*( 9)Cl 1 0.69 0.30 0.039 63. BD*( 1)Cl 1 - O 3 / 42. RY*( 1) O 3 0.92 1.38 0.097 63. BD*( 1)Cl 1 - O 3 / 43. RY*( 2) O 3 0.71 1.27 0.082 63. BD*( 1)Cl 1 - O 3 / 47. RY*( 6) O 3 0.62 1.43 0.082 64. BD*( 1)Cl 1 - O 4 / 22. RY*( 1)Cl 1 13.78 0.49 0.195 64. BD*( 1)Cl 1 - O 4 / 23. RY*( 2)Cl 1 4.59 0.49 0.113 64. BD*( 1)Cl 1 - O 4 / 24. RY*( 3)Cl 1 2.87 0.38 0.081 64. BD*( 1)Cl 1 - O 4 / 27. RY*( 6)Cl 1 0.83 0.67 0.064 64. BD*( 1)Cl 1 - O 4 / 30. RY*( 9)Cl 1 0.69 0.30 0.039 64. BD*( 1)Cl 1 - O 4 / 52. RY*( 1) O 4 0.92 1.38 0.097 64. BD*( 1)Cl 1 - O 4 / 53. RY*( 2) O 4 0.71 1.27 0.082 64. BD*( 1)Cl 1 - O 4 / 57. RY*( 6) O 4 0.62 1.43 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O3Cl) 1. BD ( 1)Cl 1 - O 2 1.99144 -0.63057 63(g),64(g),62(g),23(g) 2. BD ( 1)Cl 1 - O 3 1.99144 -0.63057 62(g),64(g),63(g) 3. BD ( 1)Cl 1 - O 4 1.99144 -0.63057 62(g),63(g),64(g) 4. CR ( 1)Cl 1 2.00000 -99.77192 5. CR ( 2)Cl 1 1.99981 -11.04625 6. CR ( 3)Cl 1 1.99997 -7.21355 7. CR ( 4)Cl 1 1.99997 -7.21355 8. CR ( 5)Cl 1 1.99996 -7.20821 9. CR ( 1) O 2 1.99993 -18.78433 23(v) 10. CR ( 1) O 3 1.99993 -18.78433 22(v) 11. CR ( 1) O 4 1.99993 -18.78433 22(v) 12. LP ( 1)Cl 1 1.99786 -0.49739 33(v),43(v),53(v),24(g) 13. LP ( 1) O 2 1.99763 -0.60674 28(v) 14. LP ( 2) O 2 1.88219 -0.07318 25(v),63(v),64(v),24(v) 15. LP ( 3) O 2 1.83097 -0.05863 63(v),64(v),22(v),26(v) 16. LP ( 1) O 3 1.99763 -0.60674 27(v) 17. LP ( 2) O 3 1.88219 -0.07318 62(v),64(v),26(v),24(v) 25(v) 18. LP ( 3) O 3 1.83097 -0.05863 62(v),64(v),23(v),25(v) 22(v),26(v) 19. LP ( 1) O 4 1.99763 -0.60674 27(v) 20. LP ( 2) O 4 1.88219 -0.07318 62(v),63(v),26(v),24(v) 25(v) 21. LP ( 3) O 4 1.83097 -0.05863 62(v),63(v),23(v),25(v) 22(v),26(v) 22. RY*( 1)Cl 1 0.06796 0.84262 23. RY*( 2)Cl 1 0.06796 0.84262 24. RY*( 3)Cl 1 0.05345 0.73382 25. RY*( 4)Cl 1 0.02566 0.96462 26. RY*( 5)Cl 1 0.02566 0.96462 27. RY*( 6)Cl 1 0.00179 1.02540 28. RY*( 7)Cl 1 0.00179 1.02540 29. RY*( 8)Cl 1 0.00116 1.13354 30. RY*( 9)Cl 1 0.00003 0.65114 31. RY*( 10)Cl 1 0.00000 4.37339 32. RY*( 1) O 2 0.00297 1.73386 33. RY*( 2) O 2 0.00100 1.62258 34. RY*( 3) O 2 0.00069 1.24799 35. RY*( 4) O 2 0.00013 2.29252 36. RY*( 5) O 2 0.00010 2.11914 37. RY*( 6) O 2 0.00004 1.78772 38. RY*( 7) O 2 0.00000 2.06552 39. RY*( 8) O 2 0.00000 2.18138 40. RY*( 9) O 2 0.00001 2.53736 41. RY*( 10) O 2 0.00000 2.52423 42. RY*( 1) O 3 0.00297 1.73386 43. RY*( 2) O 3 0.00100 1.62258 44. RY*( 3) O 3 0.00069 1.24799 45. RY*( 4) O 3 0.00013 2.29252 46. RY*( 5) O 3 0.00010 2.11914 47. RY*( 6) O 3 0.00004 1.78772 48. RY*( 7) O 3 0.00001 2.57431 49. RY*( 8) O 3 0.00000 2.07154 50. RY*( 9) O 3 0.00000 2.57457 51. RY*( 10) O 3 0.00000 2.08807 52. RY*( 1) O 4 0.00297 1.73386 53. RY*( 2) O 4 0.00100 1.62258 54. RY*( 3) O 4 0.00069 1.24799 55. RY*( 4) O 4 0.00013 2.29252 56. RY*( 5) O 4 0.00010 2.11914 57. RY*( 6) O 4 0.00004 1.78772 58. RY*( 7) O 4 0.00001 2.57431 59. RY*( 8) O 4 0.00000 2.07154 60. RY*( 9) O 4 0.00000 2.57457 61. RY*( 10) O 4 0.00000 2.08807 62. BD*( 1)Cl 1 - O 2 0.21189 0.35574 63(g),64(g),23(g),24(g) 28(g),32(g),33(g),30(g) 37(g) 63. BD*( 1)Cl 1 - O 3 0.21189 0.35574 62(g),64(g),22(g),23(g) 24(g),42(g),27(g),43(g) 30(g),47(g) 64. BD*( 1)Cl 1 - O 4 0.21189 0.35574 62(g),63(g),22(g),23(g) 24(g),52(g),27(g),53(g) 30(g),57(g) ------------------------------- Total Lewis 41.10401 ( 97.8667%) Valence non-Lewis 0.63568 ( 1.5135%) Rydberg non-Lewis 0.26030 ( 0.6198%) ------------------------------- Total unit 1 42.00000 (100.0000%) Charge unit 1 -1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\Cl1O3(1-)\CESCHWARZ\16-Jun-20 20\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivit y\\O3Cl(-1)\\-1,1\Cl\O,1,1.53468937\O,1,1.534689651,2,108.6990552\O,1, 1.534689651,2,108.6990552,3,118.1565053,0\\Version=ES64L-G16RevC.01\St ate=1-A1\HF=-685.6412379\RMSD=7.495e-09\Dipole=-0.3831161,0.6395894,-0 .274795\Quadrupole=-0.5861927,1.8284373,-1.2422446,-2.255743,0.969164, -1.6179611\PG=C03V [C3(Cl1),3SGV(O1)]\\@ The archive entry for this job was punched. THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 4.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:21:57 2020.