Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324067/Gau-29877.inp" -scrdir="/scratch/webmo-13362/324067/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29878. 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 19-Jan-2019 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivit y ---------------------------------------------------------------------- 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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; --- Cl2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl Cl 1 B1 Variables: B1 2.03578 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.035782 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.017891 2 17 0 0.000000 0.000000 -1.017891 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9743424 6.9743424 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1058190000D+06 0.7380002465D-03 0.1587200000D+05 0.5718001910D-02 0.3619650000D+04 0.2949500985D-01 0.1030800000D+04 0.1172860392D+00 0.3399080000D+03 0.3629491212D+00 0.1245380000D+03 0.5841491951D+00 S 3 1.00 0.000000000000 0.1245380000D+03 0.1341769734D+00 0.4951350000D+02 0.6242498762D+00 0.2080560000D+02 0.2917559421D+00 S 1 1.00 0.000000000000 0.6583460000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2564680000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.5597630000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1832730000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.4830000000D-01 0.1000000000D+01 0.1000000000D+01 P 5 1.00 0.000000000000 0.5897760000D+03 0.3665569355D-02 0.1398490000D+03 0.2836791942D-01 0.4514130000D+02 0.1247566028D+00 0.1687330000D+02 0.3396546305D+00 0.2771520000D+01 0.7475859630D+00 P 2 1.00 0.000000000000 0.6741100000D+01 -0.1572243813D+01 0.2771520000D+01 0.9923888817D+00 P 1 1.00 0.000000000000 0.1023870000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.3813680000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1094370000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.1500000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3750000000D+00 0.1000000000D+01 **** There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 19 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 17 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 70 basis functions, 118 primitive gaussians, 74 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.1220972002 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 70 RedAO= T EigKep= 4.90D-03 NBF= 17 2 8 8 2 17 8 8 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 8 8 2 17 8 8 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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 (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU) (SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=4027807. 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. SCF Done: E(RB3LYP) = -920.418594019 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.61228-101.61228 -9.52252 -9.52251 -7.29103 Alpha occ. eigenvalues -- -7.29091 -7.27566 -7.27566 -7.27566 -7.27566 Alpha occ. eigenvalues -- -0.93293 -0.77957 -0.47748 -0.41011 -0.41011 Alpha occ. eigenvalues -- -0.31559 -0.31559 Alpha virt. eigenvalues -- -0.14375 0.02053 0.05141 0.06314 0.06314 Alpha virt. eigenvalues -- 0.07501 0.09891 0.09891 0.16437 0.29883 Alpha virt. eigenvalues -- 0.29883 0.33232 0.38650 0.38664 0.39470 Alpha virt. eigenvalues -- 0.43643 0.43643 0.44716 0.44716 0.47020 Alpha virt. eigenvalues -- 0.47034 0.57258 0.64967 0.64967 0.69215 Alpha virt. eigenvalues -- 0.81234 1.17652 2.14874 2.14874 2.16951 Alpha virt. eigenvalues -- 2.25580 2.25580 2.26266 2.26282 2.26931 Alpha virt. eigenvalues -- 2.26931 2.32834 2.34620 2.34639 2.48356 Alpha virt. eigenvalues -- 2.48356 2.55361 2.80256 9.48334 9.64019 Alpha virt. eigenvalues -- 25.63290 25.63290 25.85127 25.85127 26.04666 Alpha virt. eigenvalues -- 26.48699 215.43239 215.62636 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGG)--O Eigenvalues -- -101.61228-101.61228 -9.52252 -9.52251 -7.29103 1 1 Cl 1S 0.29105 0.29105 -0.08614 -0.08614 -0.00057 2 2S 0.46250 0.46251 -0.23122 -0.23120 -0.00155 3 3S 0.01060 0.01057 0.35196 0.35171 0.00250 4 4S -0.00280 -0.00275 0.43173 0.43238 0.00287 5 5S 0.00109 0.00093 0.04202 0.03928 -0.00009 6 6S -0.00089 -0.00047 -0.01951 -0.01160 -0.00005 7 7S 0.00088 0.00011 0.01795 0.00244 0.00003 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PZ -0.00043 -0.00004 -0.00849 -0.00066 0.00002 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PZ -0.00006 -0.00005 -0.00355 -0.00344 0.56881 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PZ -0.00001 0.00000 0.00125 0.00129 -0.19270 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00004 0.00004 -0.00077 -0.00086 0.03786 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00001 -0.00005 0.00091 -0.00026 -0.00075 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00031 0.00004 0.00577 0.00033 0.00003 26 13D 0 0.00002 0.00002 0.00095 0.00099 -0.00066 27 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 28 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 -0.00009 -0.00002 -0.00169 -0.00052 0.00009 32 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 Cl 1S -0.29105 0.29105 0.08614 -0.08614 -0.00057 37 2S -0.46250 0.46251 0.23122 -0.23120 -0.00155 38 3S -0.01060 0.01057 -0.35196 0.35171 0.00250 39 4S 0.00280 -0.00275 -0.43173 0.43238 0.00287 40 5S -0.00109 0.00093 -0.04202 0.03928 -0.00009 41 6S 0.00089 -0.00047 0.01951 -0.01160 -0.00005 42 7S -0.00088 0.00011 -0.01795 0.00244 0.00003 43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 7PZ -0.00043 0.00004 -0.00849 0.00066 -0.00002 46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 8PZ -0.00006 0.00005 -0.00355 0.00344 -0.56881 49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 9PZ -0.00001 0.00000 0.00125 -0.00129 0.19270 52 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 10PZ 0.00004 -0.00004 -0.00077 0.00086 -0.03786 55 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 11PZ 0.00001 0.00005 0.00091 0.00026 0.00075 58 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 12PZ 0.00031 -0.00004 0.00577 -0.00033 -0.00003 61 13D 0 -0.00002 0.00002 -0.00095 0.00099 -0.00066 62 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 63 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 64 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 65 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 14D 0 0.00009 -0.00002 0.00169 -0.00052 0.00009 67 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -7.29091 -7.27566 -7.27566 -7.27566 -7.27566 1 1 Cl 1S -0.00056 0.00000 0.00000 0.00000 0.00000 2 2S -0.00154 0.00000 0.00000 0.00000 0.00000 3 3S 0.00251 0.00000 0.00000 0.00000 0.00000 4 4S 0.00271 0.00000 0.00000 0.00000 0.00000 5 5S 0.00012 0.00000 0.00000 0.00000 0.00000 6 6S -0.00005 0.00000 0.00000 0.00000 0.00000 7 7S 0.00015 0.00000 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00007 0.00000 0.00019 9 7PY 0.00000 0.00007 0.00000 0.00019 0.00000 10 7PZ -0.00005 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.56924 0.00000 0.56925 12 8PY 0.00000 0.56924 0.00000 0.56925 0.00000 13 8PZ 0.56892 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 -0.19293 0.00000 -0.19293 15 9PY 0.00000 -0.19293 0.00000 -0.19293 0.00000 16 9PZ -0.19268 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.03658 0.00000 0.03658 18 10PY 0.00000 0.03658 0.00000 0.03658 0.00000 19 10PZ 0.03768 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 -0.00038 0.00000 -0.00041 21 11PY 0.00000 -0.00038 0.00000 -0.00041 0.00000 22 11PZ -0.00083 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 -0.00010 0.00000 -0.00024 24 12PY 0.00000 -0.00010 0.00000 -0.00024 0.00000 25 12PZ 0.00005 0.00000 0.00000 0.00000 0.00000 26 13D 0 -0.00055 0.00000 0.00000 0.00000 0.00000 27 13D+1 0.00000 0.00000 -0.00054 0.00000 -0.00055 28 13D-1 0.00000 -0.00054 0.00000 -0.00055 0.00000 29 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 30 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 14D 0 0.00005 0.00000 0.00000 0.00000 0.00000 32 14D+1 0.00000 0.00000 0.00008 0.00000 0.00017 33 14D-1 0.00000 0.00008 0.00000 0.00017 0.00000 34 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 2 Cl 1S 0.00056 0.00000 0.00000 0.00000 0.00000 37 2S 0.00154 0.00000 0.00000 0.00000 0.00000 38 3S -0.00251 0.00000 0.00000 0.00000 0.00000 39 4S -0.00271 0.00000 0.00000 0.00000 0.00000 40 5S -0.00012 0.00000 0.00000 0.00000 0.00000 41 6S 0.00005 0.00000 0.00000 0.00000 0.00000 42 7S -0.00015 0.00000 0.00000 0.00000 0.00000 43 7PX 0.00000 0.00000 0.00007 0.00000 -0.00019 44 7PY 0.00000 0.00007 0.00000 -0.00019 0.00000 45 7PZ -0.00005 0.00000 0.00000 0.00000 0.00000 46 8PX 0.00000 0.00000 0.56924 0.00000 -0.56925 47 8PY 0.00000 0.56924 0.00000 -0.56925 0.00000 48 8PZ 0.56892 0.00000 0.00000 0.00000 0.00000 49 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0.00000 0.00000 70 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 8PX 1.40485 47 8PY 0.00000 1.40485 48 8PZ 0.00000 0.00000 1.34959 49 9PX 0.24956 0.00000 0.00000 0.16436 50 9PY 0.00000 0.24956 0.00000 0.00000 0.16436 51 9PZ 0.00000 0.00000 0.23859 0.00000 0.00000 52 10PX -0.02639 0.00000 0.00000 0.00282 0.00000 53 10PY 0.00000 -0.02639 0.00000 0.00000 0.00282 54 10PZ 0.00000 0.00000 0.01554 0.00000 0.00000 55 11PX -0.07500 0.00000 0.00000 0.01309 0.00000 56 11PY 0.00000 -0.07500 0.00000 0.00000 0.01309 57 11PZ 0.00000 0.00000 -0.03799 0.00000 0.00000 58 12PX -0.01224 0.00000 0.00000 0.00260 0.00000 59 12PY 0.00000 -0.01224 0.00000 0.00000 0.00260 60 12PZ 0.00000 0.00000 -0.00379 0.00000 0.00000 61 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 62 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 63 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 64 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 65 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 9PZ 0.15633 52 10PX 0.00000 0.15258 53 10PY 0.00000 0.00000 0.15258 54 10PZ -0.00092 0.00000 0.00000 0.07225 55 11PX 0.00000 0.23628 0.00000 0.00000 0.68209 56 11PY 0.00000 0.00000 0.23628 0.00000 0.00000 57 11PZ 0.00660 0.00000 0.00000 0.11187 0.00000 58 12PX 0.00000 0.05349 0.00000 0.00000 0.27080 59 12PY 0.00000 0.00000 0.05349 0.00000 0.00000 60 12PZ 0.00080 0.00000 0.00000 0.01572 0.00000 61 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 62 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 63 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 64 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 65 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 11PY 0.68209 57 11PZ 0.00000 0.33892 58 12PX 0.00000 0.00000 0.27286 59 12PY 0.27080 0.00000 0.00000 0.27286 60 12PZ 0.00000 0.08395 0.00000 0.00000 0.05473 61 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000 62 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000 63 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000 64 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000 65 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000 67 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 13D 0 0.00107 62 13D+1 0.00000 0.00042 63 13D-1 0.00000 0.00000 0.00042 64 13D+2 0.00000 0.00000 0.00000 0.00000 65 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 14D 0 0.00108 0.00000 0.00000 0.00000 0.00000 67 14D+1 0.00000 0.00059 0.00000 0.00000 0.00000 68 14D-1 0.00000 0.00000 0.00059 0.00000 0.00000 69 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000 70 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 14D 0 0.00546 67 14D+1 0.00000 0.00394 68 14D-1 0.00000 0.00000 0.00394 69 14D+2 0.00000 0.00000 0.00000 0.00000 70 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Cl 1S 0.77738 2 2S 1.18756 3 3S 0.89362 4 4S 1.09040 5 5S 1.05076 6 6S 0.99377 7 7S -0.03188 8 7PX -0.02965 9 7PY -0.02965 10 7PZ 0.01473 11 8PX 1.54161 12 8PY 1.54161 13 8PZ 1.55785 14 9PX 0.43225 15 9PY 0.43225 16 9PZ 0.40238 17 10PX 0.41460 18 10PY 0.41460 19 10PZ 0.23526 20 11PX 1.10283 21 11PY 1.10283 22 11PZ 0.63889 23 12PX 0.51853 24 12PY 0.51853 25 12PZ 0.15981 26 13D 0 0.00356 27 13D+1 0.00147 28 13D-1 0.00147 29 13D+2 0.00000 30 13D-2 0.00000 31 14D 0 0.02590 32 14D+1 0.01837 33 14D-1 0.01837 34 14D+2 0.00000 35 14D-2 0.00000 36 2 Cl 1S 0.77738 37 2S 1.18756 38 3S 0.89362 39 4S 1.09040 40 5S 1.05076 41 6S 0.99377 42 7S -0.03188 43 7PX -0.02965 44 7PY -0.02965 45 7PZ 0.01473 46 8PX 1.54161 47 8PY 1.54161 48 8PZ 1.55785 49 9PX 0.43225 50 9PY 0.43225 51 9PZ 0.40238 52 10PX 0.41460 53 10PY 0.41460 54 10PZ 0.23526 55 11PX 1.10283 56 11PY 1.10283 57 11PZ 0.63889 58 12PX 0.51853 59 12PY 0.51853 60 12PZ 0.15981 61 13D 0 0.00356 62 13D+1 0.00147 63 13D-1 0.00147 64 13D+2 0.00000 65 13D-2 0.00000 66 14D 0 0.02590 67 14D+1 0.01837 68 14D-1 0.01837 69 14D+2 0.00000 70 14D-2 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.861033 0.138967 2 Cl 0.138967 16.861033 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.4978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.7617 YY= -25.7617 ZZ= -22.0475 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2381 YY= -1.2381 ZZ= 2.4761 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= -30.1366 YYYY= -30.1366 ZZZZ= -156.3769 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.0455 XXZZ= -36.3589 YYZZ= -36.3589 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.512209720025D+01 E-N=-2.337804470670D+03 KE= 9.182104913330D+02 Symmetry AG KE= 3.691606907938D+02 Symmetry B1G KE= 1.028233230243D-34 Symmetry B2G KE= 4.637366855156D+01 Symmetry B3G KE= 4.637366855152D+01 Symmetry AU KE= 1.957110997086D-34 Symmetry B1U KE= 3.652526949166D+02 Symmetry B2U KE= 4.552488425973D+01 Symmetry B3U KE= 4.552488425972D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.612285 137.006437 2 (SGG)--O -101.612284 137.006631 3 (SGU)--O -9.522517 21.502983 4 (SGG)--O -9.522514 21.502283 5 (SGG)--O -7.291029 20.529361 6 (SGU)--O -7.290914 20.534254 7 (PIU)--O -7.275663 20.557388 8 (PIU)--O -7.275663 20.557388 9 (PIG)--O -7.275657 20.557840 10 (PIG)--O -7.275657 20.557840 11 (SGG)--O -0.932932 2.999000 12 (SGU)--O -0.779573 3.582673 13 (SGG)--O -0.477477 2.543070 14 (PIU)--O -0.410110 2.205054 15 (PIU)--O -0.410110 2.205054 16 (PIG)--O -0.315594 2.628994 17 (PIG)--O -0.315594 2.628994 18 (SGU)--V -0.143746 2.980948 19 (SGG)--V 0.020531 0.472384 20 (SGU)--V 0.051410 0.500947 21 (PIU)--V 0.063144 0.326903 22 (PIU)--V 0.063144 0.326903 23 (SGG)--V 0.075009 0.313126 24 (PIG)--V 0.098910 0.348393 25 (PIG)--V 0.098910 0.348393 26 (SGU)--V 0.164367 0.460795 27 (PIU)--V 0.298832 1.608686 28 (PIU)--V 0.298832 1.608686 29 (SGG)--V 0.332318 1.233785 30 (DLTG)--V 0.386504 1.555446 31 (DLTG)--V 0.386635 1.555642 32 (SGU)--V 0.394698 1.608897 33 (PIU)--V 0.436426 1.567757 34 (PIU)--V 0.436426 1.567757 35 (PIG)--V 0.447156 1.614817 36 (PIG)--V 0.447156 1.614817 37 (DLTU)--V 0.470197 1.741055 38 (DLTU)--V 0.470340 1.741294 39 (SGG)--V 0.572577 2.002806 40 (PIG)--V 0.649669 2.014051 41 (PIG)--V 0.649669 2.014051 42 (SGU)--V 0.692154 2.879215 43 (SGG)--V 0.812339 4.098485 44 (SGU)--V 1.176524 3.971586 45 (PIU)--V 2.148743 8.092286 46 (PIU)--V 2.148743 8.092286 47 (SGG)--V 2.169515 8.780192 48 (PIG)--V 2.255802 8.480321 49 (PIG)--V 2.255802 8.480321 50 (DLTG)--V 2.262664 5.544283 51 (DLTG)--V 2.262821 5.544086 52 (PIU)--V 2.269312 5.931500 53 (PIU)--V 2.269312 5.931500 54 (SGU)--V 2.328337 6.994618 55 (DLTU)--V 2.346200 5.552745 56 (DLTU)--V 2.346394 5.552506 57 (PIG)--V 2.483562 5.576076 58 (PIG)--V 2.483562 5.576076 59 (SGG)--V 2.553615 5.825449 60 (SGU)--V 2.802564 7.213636 61 (SGG)--V 9.483338 37.092799 62 (SGU)--V 9.640195 37.225971 63 (PIU)--V 25.632902 43.688441 64 (PIU)--V 25.632902 43.688441 65 (PIG)--V 25.851266 44.169366 66 (PIG)--V 25.851266 44.169366 67 (SGG)--V 26.046658 44.556173 68 (SGU)--V 26.486992 45.790879 69 (SGG)--V 215.432390 552.818949 70 (SGU)--V 215.626363 553.034618 Total kinetic energy from orbitals= 9.182104913330D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324067/Gau-29878.EIn" output file "/scratch/webmo-13362/324067/Gau-29878.EOu" message file "/scratch/webmo-13362/324067/Gau-29878.EMs" fchk file "/scratch/webmo-13362/324067/Gau-29878.EFC" mat. el file "/scratch/webmo-13362/324067/Gau-29878.EUF" Writing Wrt12E file "/scratch/webmo-13362/324067/Gau-29878.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 2485 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/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: Cl2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Cl 1 s Cor( 1s) 2.00000 -101.47372 2 Cl 1 s Cor( 2s) 1.99999 -9.66078 3 Cl 1 s Val( 3s) 1.94032 -0.81552 4 Cl 1 s Ryd( 4s) 0.00272 0.49082 5 Cl 1 s Ryd( 5s) 0.00011 2.28274 6 Cl 1 s Ryd( 7s) 0.00000 205.84434 7 Cl 1 s Ryd( 6s) 0.00000 17.91843 8 Cl 1 px Cor( 2p) 2.00000 -7.27565 9 Cl 1 px Val( 3p) 1.99311 -0.36040 10 Cl 1 px Ryd( 4p) 0.00128 0.33569 11 Cl 1 px Ryd( 5p) 0.00010 0.95590 12 Cl 1 px Ryd( 7p) 0.00000 17.54401 13 Cl 1 px Ryd( 6p) 0.00000 9.65346 14 Cl 1 py Cor( 2p) 2.00000 -7.27565 15 Cl 1 py Val( 3p) 1.99311 -0.36040 16 Cl 1 py Ryd( 4p) 0.00128 0.33569 17 Cl 1 py Ryd( 5p) 0.00010 0.95590 18 Cl 1 py Ryd( 7p) 0.00000 17.54401 19 Cl 1 py Ryd( 6p) 0.00000 9.65346 20 Cl 1 pz Cor( 2p) 2.00000 -7.29106 21 Cl 1 pz Val( 3p) 1.04003 -0.33366 22 Cl 1 pz Ryd( 4p) 0.00460 0.37546 23 Cl 1 pz Ryd( 5p) 0.00005 1.25885 24 Cl 1 pz Ryd( 6p) 0.00001 17.89894 25 Cl 1 pz Ryd( 7p) 0.00000 9.13388 26 Cl 1 dxy Ryd( 3d) 0.00000 0.43658 27 Cl 1 dxy Ryd( 4d) 0.00000 2.29621 28 Cl 1 dxz Ryd( 3d) 0.00550 0.46256 29 Cl 1 dxz Ryd( 4d) 0.00001 2.36378 30 Cl 1 dyz Ryd( 3d) 0.00550 0.46256 31 Cl 1 dyz Ryd( 4d) 0.00001 2.36378 32 Cl 1 dx2y2 Ryd( 4d) 0.00000 0.43669 33 Cl 1 dx2y2 Ryd( 3d) 0.00000 2.29640 34 Cl 1 dz2 Ryd( 3d) 0.01216 0.52763 35 Cl 1 dz2 Ryd( 4d) 0.00002 2.68196 36 Cl 2 s Cor( 1s) 2.00000 -101.47372 37 Cl 2 s Cor( 2s) 1.99999 -9.66078 38 Cl 2 s Val( 3s) 1.94032 -0.81552 39 Cl 2 s Ryd( 4s) 0.00272 0.49082 40 Cl 2 s Ryd( 5s) 0.00011 2.28274 41 Cl 2 s Ryd( 7s) 0.00000 205.84434 42 Cl 2 s Ryd( 6s) 0.00000 17.91843 43 Cl 2 px Cor( 2p) 2.00000 -7.27565 44 Cl 2 px Val( 3p) 1.99311 -0.36040 45 Cl 2 px Ryd( 4p) 0.00128 0.33569 46 Cl 2 px Ryd( 5p) 0.00010 0.95590 47 Cl 2 px Ryd( 7p) 0.00000 17.54401 48 Cl 2 px Ryd( 6p) 0.00000 9.65346 49 Cl 2 py Cor( 2p) 2.00000 -7.27565 50 Cl 2 py Val( 3p) 1.99311 -0.36040 51 Cl 2 py Ryd( 4p) 0.00128 0.33569 52 Cl 2 py Ryd( 5p) 0.00010 0.95590 53 Cl 2 py Ryd( 7p) 0.00000 17.54401 54 Cl 2 py Ryd( 6p) 0.00000 9.65346 55 Cl 2 pz Cor( 2p) 2.00000 -7.29106 56 Cl 2 pz Val( 3p) 1.04003 -0.33366 57 Cl 2 pz Ryd( 4p) 0.00460 0.37546 58 Cl 2 pz Ryd( 5p) 0.00005 1.25885 59 Cl 2 pz Ryd( 6p) 0.00001 17.89894 60 Cl 2 pz Ryd( 7p) 0.00000 9.13388 61 Cl 2 dxy Ryd( 3d) 0.00000 0.43658 62 Cl 2 dxy Ryd( 4d) 0.00000 2.29621 63 Cl 2 dxz Ryd( 3d) 0.00550 0.46256 64 Cl 2 dxz Ryd( 4d) 0.00001 2.36378 65 Cl 2 dyz Ryd( 3d) 0.00550 0.46256 66 Cl 2 dyz Ryd( 4d) 0.00001 2.36378 67 Cl 2 dx2y2 Ryd( 4d) 0.00000 0.43669 68 Cl 2 dx2y2 Ryd( 3d) 0.00000 2.29640 69 Cl 2 dz2 Ryd( 3d) 0.01216 0.52763 70 Cl 2 dz2 Ryd( 4d) 0.00002 2.68196 Population inversion found on atom Cl 1 Population inversion found on atom Cl 2 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Cl 1 0.00000 9.99999 6.96657 0.03344 17.00000 Cl 2 0.00000 9.99999 6.96657 0.03344 17.00000 ==================================================================== * Total * 0.00000 19.99998 13.93314 0.06688 34.00000 Natural Population --------------------------------------------------------- Core 19.99998 ( 99.9999% of 20) Valence 13.93314 ( 99.5225% of 14) Natural Minimal Basis 33.93312 ( 99.8033% of 34) Natural Rydberg Basis 0.06688 ( 0.1967% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3s( 1.94)3p( 5.03)3d( 0.02)4p( 0.01) Cl 2 [core]3s( 1.94)3p( 5.03)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 33.97806 0.02194 10 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 19.99998 (100.000% of 20) Valence Lewis 13.97808 ( 99.843% of 14) ================== ============================= Total Lewis 33.97806 ( 99.935% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.02194 ( 0.065% of 34) ================== ============================= Total non-Lewis 0.02194 ( 0.065% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (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 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. (1.99999) 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 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)Cl 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) 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 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)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 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 6. (2.00000) CR ( 1)Cl 2 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 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 2)Cl 2 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 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 4)Cl 2 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 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 5)Cl 2 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 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 11. (1.99975) LP ( 1)Cl 1 s( 94.16%)p 0.06( 5.84%)d 0.00( 0.00%) 0.0000 0.0000 0.9703 0.0063 0.0002 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 0.2416 0.0051 -0.0014 -0.0010 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0014 12. (1.99464) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0169 -0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0219 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99464) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 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 0.9996 -0.0169 -0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0219 0.0016 0.0000 0.0000 0.0000 0.0000 14. (1.99975) LP ( 1)Cl 2 s( 94.16%)p 0.06( 5.84%)d 0.00( 0.00%) 0.0000 0.0000 0.9703 0.0063 0.0002 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 -0.2416 -0.0051 0.0014 0.0010 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0014 15. (1.99464) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0169 -0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99464) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 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 0.9996 -0.0169 -0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0219 -0.0016 0.0000 0.0000 0.0000 0.0000 17. (2.00000) BD ( 1)Cl 1-Cl 2 ( 50.00%) 0.7071*Cl 1 s( 6.00%)p15.46( 92.79%)d 0.20( 1.21%) 0.0000 0.0000 0.2397 -0.0506 -0.0017 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 -0.9609 -0.0675 -0.0065 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1100 0.0017 ( 50.00%) 0.7071*Cl 2 s( 6.00%)p15.46( 92.79%)d 0.20( 1.21%) 0.0000 0.0000 0.2397 -0.0506 -0.0017 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 0.9609 0.0675 0.0065 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1100 0.0017 ---------------- non-Lewis ---------------------------------------------------- 18. (0.00000) BD*( 1)Cl 1-Cl 2 ( 50.00%) 0.7071*Cl 1 s( 6.00%)p15.46( 92.79%)d 0.20( 1.21%) ( 50.00%) -0.7071*Cl 2 s( 6.00%)p15.46( 92.79%)d 0.20( 1.21%) 19. (0.00536) RY ( 1)Cl 1 s( 0.00%)p 1.00( 15.10%)d 5.62( 84.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 -0.3651 0.1323 -0.0023 0.0011 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 0.9214 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (0.00536) RY ( 2)Cl 1 s( 0.00%)p 1.00( 15.10%)d 5.62( 84.90%) 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 0.0142 -0.3651 0.1323 -0.0023 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 -0.0065 0.0000 0.0000 0.0000 0.0000 21. (0.00025) RY ( 3)Cl 1 s( 72.27%)p 0.05( 3.73%)d 0.33( 24.00%) 0.0000 0.0000 0.0103 -0.5481 0.6497 0.0001 0.0014 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 -0.0264 0.0482 -0.0074 -0.1847 -0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4640 -0.1571 22. (0.00000) RY ( 4)Cl 1 s( 25.33%)p 1.06( 26.90%)d 1.89( 47.78%) 23. (0.00000) RY ( 5)Cl 1 s( 27.36%)p 1.36( 37.13%)d 1.30( 35.51%) 24. (0.00000) RY ( 6)Cl 1 s( 70.58%)p 0.38( 26.62%)d 0.04( 2.79%) 25. (0.00000) RY ( 7)Cl 1 s( 0.00%)p 1.00( 63.68%)d 0.57( 36.32%) 26. (0.00000) RY ( 8)Cl 1 s( 0.00%)p 1.00( 96.95%)d 0.03( 3.05%) 27. (0.00000) RY ( 9)Cl 1 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 28. (0.00000) RY (10)Cl 1 s( 0.00%)p 1.00( 96.38%)d 0.04( 3.62%) 29. (0.00000) RY (11)Cl 1 s( 0.00%)p 1.00( 63.65%)d 0.57( 36.35%) 30. (0.00000) RY (12)Cl 1 s( 0.00%)p 1.00( 96.95%)d 0.03( 3.05%) 31. (0.00000) RY (13)Cl 1 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 32. (0.00000) RY (14)Cl 1 s( 0.00%)p 1.00( 96.38%)d 0.04( 3.62%) 33. (0.00000) RY (15)Cl 1 s( 8.58%)p10.53( 90.37%)d 0.12( 1.05%) 34. (0.00000) RY (16)Cl 1 s( 38.12%)p 1.47( 56.10%)d 0.15( 5.79%) 35. (0.00000) RY (17)Cl 1 s( 11.74%)p 4.47( 52.50%)d 3.05( 35.76%) 36. (0.00000) RY (18)Cl 1 s( 0.00%)p 1.00( 29.44%)d 2.40( 70.56%) 37. (0.00000) RY (19)Cl 1 s( 0.00%)p 1.00( 29.44%)d 2.40( 70.56%) 38. (0.00000) RY (20)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY (21)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY (22)Cl 1 s( 2.56%)p32.03( 82.01%)d 6.03( 15.43%) 41. (0.00000) RY (23)Cl 1 s( 99.32%)p 0.01( 0.60%)d 0.00( 0.08%) 42. (0.00000) RY (24)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY (25)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY (26)Cl 1 s( 43.99%)p 0.58( 25.40%)d 0.70( 30.61%) 45. (0.00536) RY ( 1)Cl 2 s( 0.00%)p 1.00( 15.10%)d 5.62( 84.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.3651 -0.1323 0.0023 -0.0011 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 0.9214 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 46. (0.00536) RY ( 2)Cl 2 s( 0.00%)p 1.00( 15.10%)d 5.62( 84.90%) 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 -0.0142 0.3651 -0.1323 0.0023 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 -0.0065 0.0000 0.0000 0.0000 0.0000 47. (0.00025) RY ( 3)Cl 2 s( 72.27%)p 0.05( 3.73%)d 0.33( 24.00%) 0.0000 0.0000 0.0103 -0.5481 0.6497 0.0001 0.0014 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 0.0264 -0.0482 0.0074 0.1847 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4640 -0.1571 48. (0.00000) RY ( 4)Cl 2 s( 25.33%)p 1.06( 26.90%)d 1.89( 47.78%) 49. (0.00000) RY ( 5)Cl 2 s( 27.36%)p 1.36( 37.13%)d 1.30( 35.51%) 50. (0.00000) RY ( 6)Cl 2 s( 70.58%)p 0.38( 26.63%)d 0.04( 2.79%) 51. (0.00000) RY ( 7)Cl 2 s( 0.00%)p 1.00( 63.68%)d 0.57( 36.32%) 52. (0.00000) RY ( 8)Cl 2 s( 0.00%)p 1.00( 96.95%)d 0.03( 3.05%) 53. (0.00000) RY ( 9)Cl 2 s( 0.00%)p 1.00( 98.50%)d 0.02( 1.50%) 54. (0.00000) RY (10)Cl 2 s( 0.00%)p 1.00( 96.38%)d 0.04( 3.62%) 55. (0.00000) RY (11)Cl 2 s( 0.00%)p 1.00( 63.65%)d 0.57( 36.35%) 56. (0.00000) RY (12)Cl 2 s( 0.00%)p 1.00( 96.95%)d 0.03( 3.05%) 57. (0.00000) RY (13)Cl 2 s( 0.00%)p 1.00( 98.53%)d 0.01( 1.47%) 58. (0.00000) RY (14)Cl 2 s( 0.00%)p 1.00( 96.38%)d 0.04( 3.62%) 59. (0.00000) RY (15)Cl 2 s( 8.58%)p10.53( 90.37%)d 0.12( 1.05%) 60. (0.00000) RY (16)Cl 2 s( 38.12%)p 1.47( 56.10%)d 0.15( 5.79%) 61. (0.00000) RY (17)Cl 2 s( 11.74%)p 4.47( 52.50%)d 3.05( 35.76%) 62. (0.00000) RY (18)Cl 2 s( 0.00%)p 1.00( 29.44%)d 2.40( 70.56%) 63. (0.00000) RY (19)Cl 2 s( 0.00%)p 1.00( 29.44%)d 2.40( 70.56%) 64. (0.00000) RY (20)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 65. (0.00000) RY (21)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 66. (0.00000) RY (22)Cl 2 s( 2.56%)p31.98( 82.01%)d 6.01( 15.42%) 67. (0.00000) RY (23)Cl 2 s( 99.31%)p 0.01( 0.61%)d 0.00( 0.08%) 68. (0.00000) RY (24)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 69. (0.00000) RY (25)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 70. (0.00000) RY (26)Cl 2 s( 44.00%)p 0.58( 25.39%)d 0.70( 30.61%) 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 =============================================================================== 12. LP ( 2)Cl 1 -- -- 92.3 180.0 -- -- -- -- 13. LP ( 3)Cl 1 -- -- 92.3 90.0 -- -- -- -- 15. LP ( 2)Cl 2 -- -- 87.7 180.0 -- -- -- -- 16. LP ( 3)Cl 2 -- -- 87.7 90.0 -- -- -- -- 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 12. LP ( 2)Cl 1 45. RY ( 1)Cl 2 2.73 0.80 0.042 13. LP ( 3)Cl 1 46. RY ( 2)Cl 2 2.73 0.80 0.042 15. LP ( 2)Cl 2 19. RY ( 1)Cl 1 2.73 0.80 0.042 16. LP ( 3)Cl 2 20. RY ( 2)Cl 1 2.73 0.80 0.042 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (Cl2) ------ Lewis -------------------------------------- 1. CR ( 1)Cl 1 2.00000 -101.47372 2. CR ( 2)Cl 1 1.99999 -9.66078 3. CR ( 3)Cl 1 2.00000 -7.27565 4. CR ( 4)Cl 1 2.00000 -7.27565 5. CR ( 5)Cl 1 2.00000 -7.29106 6. CR ( 1)Cl 2 2.00000 -101.47372 7. CR ( 2)Cl 2 1.99999 -9.66078 8. CR ( 3)Cl 2 2.00000 -7.27565 9. CR ( 4)Cl 2 2.00000 -7.27565 10. CR ( 5)Cl 2 2.00000 -7.29106 11. LP ( 1)Cl 1 1.99975 -0.79434 12. LP ( 2)Cl 1 1.99464 -0.36069 45(v) 13. LP ( 3)Cl 1 1.99464 -0.36069 46(v) 14. LP ( 1)Cl 2 1.99975 -0.79434 15. LP ( 2)Cl 2 1.99464 -0.36069 19(v) 16. LP ( 3)Cl 2 1.99464 -0.36069 20(v) 17. BD ( 1)Cl 1-Cl 2 2.00000 -0.60112 ------ non-Lewis ---------------------------------- 18. BD*( 1)Cl 1-Cl 2 0.00000 -0.08487 19. RY ( 1)Cl 1 0.00536 0.44419 20. RY ( 2)Cl 1 0.00536 0.44419 21. RY ( 3)Cl 1 0.00025 1.27017 22. RY ( 4)Cl 1 0.00000 1.87611 23. RY ( 5)Cl 1 0.00000 2.33294 24. RY ( 6)Cl 1 0.00000 12.38949 25. RY ( 7)Cl 1 0.00000 2.16514 26. RY ( 8)Cl 1 0.00000 0.78825 27. RY ( 9)Cl 1 0.00000 17.76074 28. RY (10)Cl 1 0.00000 8.13155 29. RY (11)Cl 1 0.00000 2.15003 30. RY (12)Cl 1 0.00000 0.78825 31. RY (13)Cl 1 0.00000 17.77585 32. RY (14)Cl 1 0.00000 8.13155 33. RY (15)Cl 1 0.00000 19.87960 34. RY (16)Cl 1 0.00000 9.44019 35. RY (17)Cl 1 0.00000 2.63487 36. RY (18)Cl 1 0.00000 2.02582 37. RY (19)Cl 1 0.00000 2.02582 38. RY (20)Cl 1 0.00000 0.43658 39. RY (21)Cl 1 0.00000 2.29621 40. RY (22)Cl 1 0.00000 2.71513 41. RY (23)Cl 1 0.00000 204.29998 42. RY (24)Cl 1 0.00000 0.43669 43. RY (25)Cl 1 0.00000 2.29640 44. RY (26)Cl 1 0.00000 1.56272 45. RY ( 1)Cl 2 0.00536 0.44419 46. RY ( 2)Cl 2 0.00536 0.44419 47. RY ( 3)Cl 2 0.00025 1.27017 48. RY ( 4)Cl 2 0.00000 1.87611 49. RY ( 5)Cl 2 0.00000 2.33294 50. RY ( 6)Cl 2 0.00000 12.38791 51. RY ( 7)Cl 2 0.00000 2.16514 52. RY ( 8)Cl 2 0.00000 0.78825 53. RY ( 9)Cl 2 0.00000 17.76073 54. RY (10)Cl 2 0.00000 8.13155 55. RY (11)Cl 2 0.00000 2.15003 56. RY (12)Cl 2 0.00000 0.78825 57. RY (13)Cl 2 0.00000 17.77585 58. RY (14)Cl 2 0.00000 8.13155 59. RY (15)Cl 2 0.00000 19.87963 60. RY (16)Cl 2 0.00000 9.44020 61. RY (17)Cl 2 0.00000 2.63487 62. RY (18)Cl 2 0.00000 2.02582 63. RY (19)Cl 2 0.00000 2.02582 64. RY (20)Cl 2 0.00000 0.43658 65. RY (21)Cl 2 0.00000 2.29621 66. RY (22)Cl 2 0.00000 2.72247 67. RY (23)Cl 2 0.00000 204.29440 68. RY (24)Cl 2 0.00000 0.43669 69. RY (25)Cl 2 0.00000 2.29640 70. RY (26)Cl 2 0.00000 1.56251 ------------------------------- Total Lewis 33.97806 ( 99.9355%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.02194 ( 0.0645%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE LONE 1 3 2 3 END BOND S 1 2 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 874014 words of 99973186 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.02194, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.02194 0.00181 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. Cl 3 1 2. Cl 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. Cl t 3.0000 1.0000 c --- 1.0000 i --- 0.0000 2. Cl t 1.0000 3.0000 c 1.0000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Cl 1.0000 1.0000 0.0000 2. Cl 1.0000 1.0000 0.0000 $NRTSTR STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END Maximum scratch memory used by NBO was 1367820 words (10.44 MB) Maximum scratch memory used by G09NBO was 33282 words (0.25 MB) Read Unf file /scratch/webmo-13362/324067/Gau-29878.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title Cl2 NAtoms= 2 NBasis= 70 NBsUse= 70 ICharg= 0 Multip= 1 NE= 34 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= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -920.418594019 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-311+G(2d,p)\Cl2\ZDANOVSKAIA\19-Jan-20 19\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBO6Read) Geom=Conne ctivity\\Cl2\\0,1\Cl\Cl,1,2.035782\\Version=EM64L-G09RevD.01\State=1-S GG\HF=-920.418594\RMSD=1.304e-09\Dipole=0.,0.,0.\Quadrupole=-0.9204723 ,-0.9204723,1.8409447,0.,0.,0.\PG=D*H [C*(Cl1.Cl1)]\\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 11:55:17 2019.