Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4580. 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: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2019 ****************************************** %chk=H:\wiki\haozhezhang_cl2_optf.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -3.59133 -2.95666 0. Cl -1.33127 -2.70898 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2736 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.591331 -2.956656 0.000000 2 17 0 -1.331269 -2.708978 0.000000 --------------------------------------------------------------------- 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 1.136796 2 17 0 0.000000 0.000000 -1.136796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.5916559 5.5916559 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 67.2645575549 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= 38 RedAO= T EigKep= 2.75D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 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 (SGG) (SGU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) (SGG) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -920.337912864 A.U. after 11 cycles NFock= 11 Conv=0.30D-09 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGU) (SGG) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.61215-101.61215 -9.52419 -9.52416 -7.29242 Alpha occ. eigenvalues -- -7.29238 -7.27651 -7.27651 -7.27650 -7.27650 Alpha occ. eigenvalues -- -0.88972 -0.79776 -0.45079 -0.38775 -0.38775 Alpha occ. eigenvalues -- -0.32851 -0.32851 Alpha virt. eigenvalues -- -0.20138 0.31519 0.35721 0.39622 0.39622 Alpha virt. eigenvalues -- 0.45729 0.45729 0.48655 0.50370 0.71248 Alpha virt. eigenvalues -- 0.77113 0.77113 0.82739 0.82740 0.83557 Alpha virt. eigenvalues -- 0.83558 0.87525 0.87525 1.14370 4.15512 Alpha virt. eigenvalues -- 4.18267 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.61215-101.61215 -9.52419 -9.52416 -7.29242 1 1 Cl 1S 0.70428 0.70428 -0.20130 -0.20132 -0.00106 2 2S 0.01072 0.01071 0.72298 0.72289 0.00377 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00002 -0.00004 -0.00347 -0.00354 0.70052 6 3S -0.01493 -0.01480 0.05224 0.05177 -0.00074 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00001 0.00005 -0.00067 -0.00048 0.02081 10 4S 0.00107 0.00122 -0.01108 -0.00775 0.00325 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00001 -0.00007 0.00231 0.00024 -0.00767 14 5XX 0.00536 0.00532 -0.01159 -0.01176 0.00010 15 5YY 0.00536 0.00532 -0.01159 -0.01176 0.00010 16 5ZZ 0.00543 0.00526 -0.01116 -0.01149 -0.00044 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.70428 -0.70428 0.20130 -0.20132 0.00106 21 2S 0.01072 -0.01071 -0.72298 0.72289 -0.00377 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00002 -0.00004 -0.00347 0.00354 0.70052 25 3S -0.01493 0.01480 -0.05224 0.05177 0.00074 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00001 0.00005 -0.00067 0.00048 0.02081 29 4S 0.00107 -0.00122 0.01108 -0.00775 -0.00325 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00001 -0.00007 0.00231 -0.00024 -0.00767 33 5XX 0.00536 -0.00532 0.01159 -0.01176 -0.00010 34 5YY 0.00536 -0.00532 0.01159 -0.01176 -0.00010 35 5ZZ 0.00543 -0.00526 0.01116 -0.01149 0.00044 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.29238 -7.27651 -7.27651 -7.27650 -7.27650 1 1 Cl 1S -0.00104 0.00000 0.00000 0.00000 0.00000 2 2S 0.00371 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70091 0.00000 0.70096 4 2PY 0.00000 0.70091 0.00000 0.70096 0.00000 5 2PZ 0.70058 0.00000 0.00000 0.00000 0.00000 6 3S -0.00033 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01974 0.00000 0.01947 8 3PY 0.00000 0.01974 0.00000 0.01947 0.00000 9 3PZ 0.02105 0.00000 0.00000 0.00000 0.00000 10 4S -0.00041 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00598 0.00000 -0.00474 12 4PY 0.00000 -0.00598 0.00000 -0.00474 0.00000 13 4PZ -0.00608 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00018 0.00000 0.00000 0.00000 0.00000 15 5YY -0.00018 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00008 0.00000 -0.00030 19 5YZ 0.00000 -0.00008 0.00000 -0.00030 0.00000 20 2 Cl 1S -0.00104 0.00000 0.00000 0.00000 0.00000 21 2S 0.00371 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.70091 0.00000 0.70096 23 2PY 0.00000 -0.70091 0.00000 0.70096 0.00000 24 2PZ -0.70058 0.00000 0.00000 0.00000 0.00000 25 3S -0.00033 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.01974 0.00000 0.01947 27 3PY 0.00000 -0.01974 0.00000 0.01947 0.00000 28 3PZ -0.02105 0.00000 0.00000 0.00000 0.00000 29 4S -0.00041 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00598 0.00000 -0.00474 31 4PY 0.00000 0.00598 0.00000 -0.00474 0.00000 32 4PZ 0.00608 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00018 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00018 0.00000 0.00000 0.00000 0.00000 35 5ZZ -0.00003 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00008 0.00000 0.00030 38 5YZ 0.00000 -0.00008 0.00000 0.00030 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.88972 -0.79776 -0.45079 -0.38775 -0.38775 1 1 Cl 1S 0.05865 0.06302 0.01352 0.00000 0.00000 2 2S -0.26384 -0.28264 -0.06006 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.19876 4 2PY 0.00000 0.00000 0.00000 -0.19876 0.00000 5 2PZ 0.03258 -0.01682 -0.20035 0.00000 0.00000 6 3S 0.53056 0.58901 0.14228 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.50908 8 3PY 0.00000 0.00000 0.00000 0.50908 0.00000 9 3PZ -0.07921 0.03854 0.51090 0.00000 0.00000 10 4S 0.20038 0.24008 0.08421 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.25828 12 4PY 0.00000 0.00000 0.00000 0.25828 0.00000 13 4PZ -0.01788 0.00785 0.21023 0.00000 0.00000 14 5XX -0.01626 -0.00839 0.01071 0.00000 0.00000 15 5YY -0.01626 -0.00839 0.01071 0.00000 0.00000 16 5ZZ 0.02243 -0.00710 -0.04034 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.01982 19 5YZ 0.00000 0.00000 0.00000 -0.01982 0.00000 20 2 Cl 1S 0.05865 -0.06302 0.01352 0.00000 0.00000 21 2S -0.26384 0.28264 -0.06006 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.19876 23 2PY 0.00000 0.00000 0.00000 -0.19876 0.00000 24 2PZ -0.03258 -0.01682 0.20035 0.00000 0.00000 25 3S 0.53056 -0.58901 0.14228 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.50908 27 3PY 0.00000 0.00000 0.00000 0.50908 0.00000 28 3PZ 0.07921 0.03854 -0.51090 0.00000 0.00000 29 4S 0.20038 -0.24008 0.08421 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.25828 31 4PY 0.00000 0.00000 0.00000 0.25828 0.00000 32 4PZ 0.01788 0.00785 -0.21023 0.00000 0.00000 33 5XX -0.01626 0.00839 0.01071 0.00000 0.00000 34 5YY -0.01626 0.00839 0.01071 0.00000 0.00000 35 5ZZ 0.02243 0.00710 -0.04034 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.01982 38 5YZ 0.00000 0.00000 0.00000 0.01982 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.32851 -0.32851 -0.20138 0.31519 0.35721 1 1 Cl 1S 0.00000 0.00000 -0.01376 -0.05185 -0.03120 2 2S 0.00000 0.00000 0.06057 0.08570 0.05734 3 2PX 0.00000 -0.21289 0.00000 0.00000 0.00000 4 2PY -0.21289 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.22043 0.03910 0.17158 6 3S 0.00000 0.00000 -0.15111 -0.99255 -0.58603 7 3PX 0.00000 0.55404 0.00000 0.00000 0.00000 8 3PY 0.55404 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57892 -0.15656 -0.65141 10 4S 0.00000 0.00000 -0.14724 1.13508 0.47821 11 4PX 0.00000 0.29051 0.00000 0.00000 0.00000 12 4PY 0.29051 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.42986 0.25017 0.87687 14 5XX 0.00000 0.00000 -0.01114 -0.06082 -0.03372 15 5YY 0.00000 0.00000 -0.01114 -0.06082 -0.03372 16 5ZZ 0.00000 0.00000 0.03676 -0.06581 -0.03428 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00765 0.00000 0.00000 0.00000 19 5YZ 0.00765 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01376 -0.05185 0.03120 21 2S 0.00000 0.00000 -0.06057 0.08570 -0.05734 22 2PX 0.00000 0.21289 0.00000 0.00000 0.00000 23 2PY 0.21289 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.22043 -0.03910 0.17158 25 3S 0.00000 0.00000 0.15111 -0.99255 0.58603 26 3PX 0.00000 -0.55404 0.00000 0.00000 0.00000 27 3PY -0.55404 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57892 0.15656 -0.65141 29 4S 0.00000 0.00000 0.14724 1.13508 -0.47821 30 4PX 0.00000 -0.29051 0.00000 0.00000 0.00000 31 4PY -0.29051 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.42986 -0.25017 0.87687 33 5XX 0.00000 0.00000 0.01114 -0.06082 0.03372 34 5YY 0.00000 0.00000 0.01114 -0.06082 0.03372 35 5ZZ 0.00000 0.00000 -0.03676 -0.06581 0.03428 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00765 0.00000 0.00000 0.00000 38 5YZ 0.00765 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V Eigenvalues -- 0.39622 0.39622 0.45729 0.45729 0.48655 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.03801 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00556 3 2PX 0.00000 -0.21478 0.00000 0.20192 0.00000 4 2PY -0.21478 0.00000 0.20192 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.09845 6 3S 0.00000 0.00000 0.00000 0.00000 -0.91720 7 3PX 0.00000 0.81473 0.00000 -0.80277 0.00000 8 3PY 0.81473 0.00000 -0.80277 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.42651 10 4S 0.00000 0.00000 0.00000 0.00000 1.88395 11 4PX 0.00000 -0.76693 0.00000 1.01957 0.00000 12 4PY 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-0.00096 33 5XX 0.00000 0.00000 -0.00096 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00096 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00467 -0.00001 -0.00001 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00088 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00088 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00499 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00090 19 5YZ 0.00000 0.00000 0.00000 0.00090 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16133 21 2S 0.00000 0.00000 0.00000 0.00000 -0.16570 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 25 3S 0.00070 0.00000 0.00000 0.00000 0.00063 26 3PX 0.00000 0.00000 0.00036 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00036 0.00000 28 3PZ 0.00321 0.00000 0.00000 0.00000 0.00000 29 4S 0.00068 0.00000 0.00000 0.00000 0.00228 30 4PX 0.00000 0.00000 0.00088 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00088 0.00000 32 4PZ 0.00467 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00001 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00001 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00023 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00001 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00001 0.00000 21 22 23 24 25 21 2S 2.39725 22 2PX 0.00000 2.13488 23 2PY 0.00000 0.00000 2.13488 24 2PZ 0.00000 0.00000 0.00000 2.04610 25 3S -0.16128 0.00000 0.00000 0.00000 1.30906 26 3PX 0.00000 -0.12474 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12474 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.04964 0.00000 29 4S -0.07125 0.00000 0.00000 0.00000 0.42729 30 4PX 0.00000 -0.01723 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01723 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00749 0.00000 33 5XX -0.00329 0.00000 0.00000 0.00000 -0.01949 34 5YY -0.00329 0.00000 0.00000 0.00000 -0.01949 35 5ZZ -0.00544 0.00000 0.00000 0.00000 0.00093 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13377 27 3PY 0.00000 1.13377 28 3PZ 0.00000 0.00000 0.53932 29 4S 0.00000 0.00000 0.00000 0.21016 30 4PX 0.36489 0.00000 0.00000 0.00000 0.30233 31 4PY 0.00000 0.36489 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.13590 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00504 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00504 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00047 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.30233 32 4PZ 0.00000 0.08936 33 5XX 0.00000 0.00000 0.00156 34 5YY 0.00000 0.00000 0.00052 0.00156 35 5ZZ 0.00000 0.00000 -0.00028 -0.00028 0.00499 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00090 38 5YZ 0.00000 0.00000 0.00090 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98843 3 2PX 1.99304 4 2PY 1.99304 5 2PZ 1.98673 6 3S 1.52113 7 3PX 1.36819 8 3PY 1.36819 9 3PZ 0.72454 10 4S 0.53265 11 4PX 0.63662 12 4PY 0.63662 13 4PZ 0.29323 14 5XX -0.02718 15 5YY -0.02718 16 5ZZ 0.00898 17 5XY 0.00000 18 5XZ 0.00215 19 5YZ 0.00215 20 2 Cl 1S 1.99867 21 2S 1.98843 22 2PX 1.99304 23 2PY 1.99304 24 2PZ 1.98673 25 3S 1.52113 26 3PX 1.36819 27 3PY 1.36819 28 3PZ 0.72454 29 4S 0.53265 30 4PX 0.63662 31 4PY 0.63662 32 4PZ 0.29323 33 5XX -0.02718 34 5YY -0.02718 35 5ZZ 0.00898 36 5XY 0.00000 37 5XZ 0.00215 38 5YZ 0.00215 Condensed to atoms (all electrons): 1 2 1 Cl 16.896623 0.103377 2 Cl 0.103377 16.896623 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): = 211.1227 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= -25.6103 YY= -25.6103 ZZ= -21.7016 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3029 YY= -1.3029 ZZ= 2.6058 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= -28.1972 YYYY= -28.1972 ZZZZ= -186.4555 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.3991 XXZZ= -41.6583 YYZZ= -41.6583 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.726455755493D+01 E-N=-2.321223940465D+03 KE= 9.173596296320D+02 Symmetry AG KE= 3.688178904806D+02 Symmetry B1G KE= 1.382896371680D-32 Symmetry B2G KE= 4.623967729751D+01 Symmetry B3G KE= 4.623967729751D+01 Symmetry AU KE= 1.512264446815D-32 Symmetry B1U KE= 3.649630479993D+02 Symmetry B2U KE= 4.554966827855D+01 Symmetry B3U KE= 4.554966827855D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -101.612149 136.907436 2 (SGU)--O -101.612146 136.908181 3 (SGU)--O -9.524189 21.552563 4 (SGG)--O -9.524163 21.554893 5 (SGU)--O -7.292420 20.540339 6 (SGG)--O -7.292380 20.543461 7 (PIG)--O -7.276513 20.559016 8 (PIG)--O -7.276513 20.559016 9 (PIU)--O -7.276496 20.561456 10 (PIU)--O -7.276496 20.561456 11 (SGG)--O -0.889720 3.004084 12 (SGU)--O -0.797761 3.480441 13 (SGG)--O -0.450794 2.399071 14 (PIU)--O -0.387752 2.213379 15 (PIU)--O -0.387752 2.213379 16 (PIG)--O -0.328514 2.560823 17 (PIG)--O -0.328514 2.560823 18 (SGU)--V -0.201380 2.961891 19 (SGG)--V 0.315194 2.281926 20 (SGU)--V 0.357207 2.550033 21 (PIU)--V 0.396215 2.750991 22 (PIU)--V 0.396215 2.750991 23 (PIG)--V 0.457292 2.576351 24 (PIG)--V 0.457292 2.576351 25 (SGU)--V 0.486552 2.154235 26 (SGG)--V 0.503700 2.769209 27 (SGG)--V 0.712480 2.756015 28 (PIU)--V 0.771130 2.573997 29 (PIU)--V 0.771130 2.573997 30 (DLTG)--V 0.827390 2.619889 31 (DLTG)--V 0.827398 2.619889 32 (DLTU)--V 0.835574 2.630122 33 (DLTU)--V 0.835582 2.630122 34 (PIG)--V 0.875251 2.713046 35 (PIG)--V 0.875251 2.713046 36 (SGU)--V 1.143696 2.927042 37 (SGU)--V 4.155121 14.897431 38 (SGG)--V 4.182668 15.046222 Total kinetic energy from orbitals= 9.173596296320D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.96088 2 Cl 1 S Cor( 2S) 1.99998 -10.06625 3 Cl 1 S Val( 3S) 1.97106 -0.93066 4 Cl 1 S Ryd( 4S) 0.00060 0.43323 5 Cl 1 S Ryd( 5S) 0.00000 4.15985 6 Cl 1 px Cor( 2p) 2.00000 -7.27612 7 Cl 1 px Val( 3p) 1.99902 -0.35799 8 Cl 1 px Ryd( 4p) 0.00019 0.43784 9 Cl 1 py Cor( 2p) 2.00000 -7.27612 10 Cl 1 py Val( 3p) 1.99902 -0.35799 11 Cl 1 py Ryd( 4p) 0.00019 0.43784 12 Cl 1 pz Cor( 2p) 2.00000 -7.29169 13 Cl 1 pz Val( 3p) 1.02370 -0.34294 14 Cl 1 pz Ryd( 4p) 0.00096 0.48502 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83149 16 Cl 1 dxz Ryd( 3d) 0.00080 0.81158 17 Cl 1 dyz Ryd( 3d) 0.00080 0.81158 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83148 19 Cl 1 dz2 Ryd( 3d) 0.00371 0.84407 20 Cl 2 S Cor( 1S) 2.00000 -100.96088 21 Cl 2 S Cor( 2S) 1.99998 -10.06625 22 Cl 2 S Val( 3S) 1.97106 -0.93066 23 Cl 2 S Ryd( 4S) 0.00060 0.43323 24 Cl 2 S Ryd( 5S) 0.00000 4.15985 25 Cl 2 px Cor( 2p) 2.00000 -7.27612 26 Cl 2 px Val( 3p) 1.99902 -0.35799 27 Cl 2 px Ryd( 4p) 0.00019 0.43784 28 Cl 2 py Cor( 2p) 2.00000 -7.27612 29 Cl 2 py Val( 3p) 1.99902 -0.35799 30 Cl 2 py Ryd( 4p) 0.00019 0.43784 31 Cl 2 pz Cor( 2p) 2.00000 -7.29169 32 Cl 2 pz Val( 3p) 1.02370 -0.34294 33 Cl 2 pz Ryd( 4p) 0.00096 0.48502 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83149 35 Cl 2 dxz Ryd( 3d) 0.00080 0.81158 36 Cl 2 dyz Ryd( 3d) 0.00080 0.81158 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83148 38 Cl 2 dz2 Ryd( 3d) 0.00371 0.84407 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99997 6.99280 0.00722 17.00000 Cl 2 0.00000 9.99997 6.99280 0.00722 17.00000 ======================================================================= * Total * 0.00000 19.99995 13.98561 0.01445 34.00000 Natural Population -------------------------------------------------------- Core 19.99995 ( 99.9997% of 20) Valence 13.98561 ( 99.8972% of 14) Natural Minimal Basis 33.98555 ( 99.9575% of 34) Natural Rydberg Basis 0.01445 ( 0.0425% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.97)3p( 5.02)3d( 0.01) Cl 2 [core]3S( 1.97)3p( 5.02)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 33.99690 0.00310 10 1 0 6 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99995 (100.000% of 20) Valence Lewis 13.99695 ( 99.978% of 14) ================== ============================ Total Lewis 33.99690 ( 99.991% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00310 ( 0.009% of 34) ================== ============================ Total non-Lewis 0.00310 ( 0.009% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 2.87%)p33.70( 96.78%)d 0.12( 0.35%) 0.0000 0.0000 -0.1677 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9833 -0.0307 0.0000 0.0000 0.0000 0.0000 -0.0588 ( 50.00%) 0.7071*Cl 2 s( 2.87%)p33.70( 96.78%)d 0.12( 0.35%) 0.0000 0.0000 -0.1677 0.0242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9833 0.0307 0.0000 0.0000 0.0000 0.0000 -0.0588 2. (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 3. (1.99998) 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 4. (2.00000) 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 5. (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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (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 8. (1.99998) 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 9. (2.00000) CR ( 3)Cl 2 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 10. (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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99989) LP ( 1)Cl 1 s( 97.15%)p 0.03( 2.84%)d 0.00( 0.01%) 0.0000 0.0000 0.9857 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1686 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0080 13. (1.99930) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0000 0.0000 0.0000 14. (1.99930) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0090 0.0000 0.0000 15. (1.99989) LP ( 1)Cl 2 s( 97.15%)p 0.03( 2.84%)d 0.00( 0.01%) 0.0000 0.0000 0.9857 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1686 0.0002 0.0000 0.0000 0.0000 0.0000 0.0080 16. (1.99930) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 0.0000 17. (1.99930) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0090 0.0000 0.0000 18. (0.00070) RY*( 1)Cl 1 s( 0.00%)p 1.00( 9.85%)d 9.15( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.3138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 0.0000 19. (0.00070) RY*( 2)Cl 1 s( 0.00%)p 1.00( 9.85%)d 9.15( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.3138 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 20. (0.00013) RY*( 3)Cl 1 s( 0.32%)p 2.17( 0.70%)d99.99( 98.97%) 0.0000 0.0000 -0.0175 -0.0337 0.0423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0553 -0.0629 0.0000 0.0000 0.0000 0.0000 0.9949 21. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 90.16%)d 0.11( 9.84%) 22. (0.00001) RY*( 5)Cl 1 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.37%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.83%)p 0.00( 0.05%)d 0.00( 0.12%) 25. (0.00000) RY*( 8)Cl 1 s( 99.82%)p 0.00( 0.00%)d 0.00( 0.18%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 90.16%)d 0.11( 9.84%) 28. (0.00070) RY*( 1)Cl 2 s( 0.00%)p 1.00( 9.85%)d 9.15( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.3138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 0.0000 29. (0.00070) RY*( 2)Cl 2 s( 0.00%)p 1.00( 9.85%)d 9.15( 90.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0061 -0.3138 0.0000 0.0000 0.0000 0.0000 0.0000 0.9495 0.0000 0.0000 30. (0.00013) RY*( 3)Cl 2 s( 0.32%)p 2.17( 0.70%)d99.99( 98.97%) 0.0000 0.0000 -0.0175 -0.0337 0.0423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0553 0.0629 0.0000 0.0000 0.0000 0.0000 0.9949 31. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00( 90.16%)d 0.11( 9.84%) 32. (0.00001) RY*( 5)Cl 2 s( 0.00%)p 1.00( 99.62%)d 0.00( 0.37%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.83%)p 0.00( 0.05%)d 0.00( 0.12%) 35. (0.00000) RY*( 8)Cl 2 s( 99.82%)p 0.00( 0.00%)d 0.00( 0.18%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 90.16%)d 0.11( 9.84%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 2.87%)p33.70( 96.78%)d 0.12( 0.35%) ( 50.00%) -0.7071*Cl 2 s( 2.87%)p33.70( 96.78%)d 0.12( 0.35%) 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 ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.52627 2. CR ( 1)Cl 1 2.00000 -100.96088 3. CR ( 2)Cl 1 1.99998 -10.06623 4. CR ( 3)Cl 1 2.00000 -7.27612 5. CR ( 4)Cl 1 2.00000 -7.27612 6. CR ( 5)Cl 1 2.00000 -7.29169 7. CR ( 1)Cl 2 2.00000 -100.96088 8. CR ( 2)Cl 2 1.99998 -10.06623 9. CR ( 3)Cl 2 2.00000 -7.27612 10. CR ( 4)Cl 2 2.00000 -7.27612 11. CR ( 5)Cl 2 2.00000 -7.29169 12. LP ( 1)Cl 1 1.99989 -0.91572 13. LP ( 2)Cl 1 1.99930 -0.35812 14. LP ( 3)Cl 1 1.99930 -0.35812 15. LP ( 1)Cl 2 1.99989 -0.91572 16. LP ( 2)Cl 2 1.99930 -0.35812 17. LP ( 3)Cl 2 1.99930 -0.35812 18. RY*( 1)Cl 1 0.00070 0.76222 19. RY*( 2)Cl 1 0.00070 0.76222 20. RY*( 3)Cl 1 0.00013 0.84919 21. RY*( 4)Cl 1 0.00000 0.48733 22. RY*( 5)Cl 1 0.00001 0.47132 23. RY*( 6)Cl 1 0.00000 0.83149 24. RY*( 7)Cl 1 0.00000 0.44118 25. RY*( 8)Cl 1 0.00000 4.15709 26. RY*( 9)Cl 1 0.00000 0.83148 27. RY*( 10)Cl 1 0.00000 0.48733 28. RY*( 1)Cl 2 0.00070 0.76222 29. RY*( 2)Cl 2 0.00070 0.76222 30. RY*( 3)Cl 2 0.00013 0.84919 31. RY*( 4)Cl 2 0.00000 0.48733 32. RY*( 5)Cl 2 0.00001 0.47132 33. RY*( 6)Cl 2 0.00000 0.83149 34. RY*( 7)Cl 2 0.00000 0.44118 35. RY*( 8)Cl 2 0.00000 4.15709 36. RY*( 9)Cl 2 0.00000 0.83148 37. RY*( 10)Cl 2 0.00000 0.48733 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.18272 ------------------------------- Total Lewis 33.99690 ( 99.9909%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00310 ( 0.0091%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.044959631 0.004927083 0.000000000 2 17 -0.044959631 -0.004927083 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.044959631 RMS 0.026112861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045228802 RMS 0.045228802 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.15669 ITU= 0 Eigenvalues --- 0.15669 RFO step: Lambda=-1.21184328D-02 EMin= 1.56685949D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.06793619 Iteration 2 RMS(Cart)= 0.04803814 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29647 -0.04523 0.00000 -0.26794 -0.26794 4.02853 Item Value Threshold Converged? Maximum Force 0.045229 0.000450 NO RMS Force 0.045229 0.000300 NO Maximum Displacement 0.133171 0.001800 NO RMS Displacement 0.189459 0.001200 NO Predicted change in Energy=-6.494206D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.520860 -2.948933 0.000000 2 17 0 -1.401740 -2.716701 0.000000 --------------------------------------------------------------------- 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 1.065904 2 17 0 0.000000 0.000000 -1.065904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.3601889 6.3601889 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.7382991471 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= 38 RedAO= T EigKep= 2.76D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\wiki\haozhezhang_cl2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -920.347629127 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.024352943 0.002668816 0.000000000 2 17 -0.024352943 -0.002668816 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024352943 RMS 0.014144356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024498743 RMS 0.024498743 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.72D-03 DEPred=-6.49D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0381D-01 Trust test= 1.50D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.07737 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07737 RFO step: Lambda= 0.00000000D+00 EMin= 7.73693891D-02 Quartic linear search produced a step of 0.66348. Iteration 1 RMS(Cart)= 0.12570297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02853 -0.02450 -0.17777 0.00000 -0.17777 3.85076 Item Value Threshold Converged? Maximum Force 0.024499 0.000450 NO RMS Force 0.024499 0.000300 NO Maximum Displacement 0.088356 0.001800 NO RMS Displacement 0.125703 0.001200 NO Predicted change in Energy=-3.132630D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.474104 -2.943809 0.000000 2 17 0 -1.448497 -2.721825 0.000000 --------------------------------------------------------------------- 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 1.018867 2 17 0 0.000000 0.000000 -1.018867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9609816 6.9609816 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.0501067272 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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\wiki\haozhezhang_cl2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -920.349874033 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.001316635 -0.000144289 0.000000000 2 17 0.001316635 0.000144289 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001316635 RMS 0.000764710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001324517 RMS 0.001324517 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.24D-03 DEPred=-3.13D-03 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 8.4853D-01 5.3331D-01 Trust test= 7.17D-01 RLast= 1.78D-01 DXMaxT set to 5.33D-01 The second derivative matrix: R1 R1 0.14526 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.14526 RFO step: Lambda= 0.00000000D+00 EMin= 1.45261502D-01 Quartic linear search produced a step of -0.04135. Iteration 1 RMS(Cart)= 0.00519757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85076 0.00132 0.00735 0.00000 0.00735 3.85811 Item Value Threshold Converged? Maximum Force 0.001325 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.003653 0.001800 NO RMS Displacement 0.005198 0.001200 NO Predicted change in Energy=-5.811631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.476037 -2.944021 0.000000 2 17 0 -1.446563 -2.721613 0.000000 --------------------------------------------------------------------- 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 1.020812 2 17 0 0.000000 0.000000 -1.020812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344828 6.9344828 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9071211453 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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\wiki\haozhezhang_cl2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -920.349878865 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000005605 0.000000614 0.000000000 2 17 -0.000005605 -0.000000614 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005605 RMS 0.000003255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005638 RMS 0.000005638 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -4.83D-06 DEPred=-5.81D-06 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 7.35D-03 DXNew= 8.9692D-01 2.2051D-02 Trust test= 8.31D-01 RLast= 7.35D-03 DXMaxT set to 5.33D-01 The second derivative matrix: R1 R1 0.18096 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.18096 RFO step: Lambda= 0.00000000D+00 EMin= 1.80961716D-01 Quartic linear search produced a step of -0.00428. Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85811 -0.00001 -0.00003 0.00000 -0.00003 3.85808 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.782200D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.476037 -2.944021 0.000000 2 17 0 -1.446563 -2.721613 0.000000 --------------------------------------------------------------------- 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 1.020812 2 17 0 0.000000 0.000000 -1.020812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344828 6.9344828 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40830 0.45496 0.45496 0.50906 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25632 4.11825 Alpha virt. eigenvalues -- 4.21380 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 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0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3574 YY= -25.3574 ZZ= -22.3790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9856 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= -27.7030 YYYY= -27.7030 ZZZZ= -155.9911 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4771 YYZZ= -35.4771 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490712114530D+01 E-N=-2.336810442136D+03 KE= 9.176461769738D+02 Symmetry AG KE= 3.690119897593D+02 Symmetry B1G KE= 2.515209454652D-32 Symmetry B2G KE= 4.631634011820D+01 Symmetry B3G KE= 4.631634011820D+01 Symmetry AU KE= 2.813307387903D-32 Symmetry B1U KE= 3.649882782124D+02 Symmetry B2U KE= 4.550661438286D+01 Symmetry B3U KE= 4.550661438286D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602973 136.907294 3 (SGU)--O -9.518289 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285912 20.531997 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270451 20.556187 8 (PIG)--O -7.270451 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933155 2.935082 12 (SGU)--O -0.777452 3.505458 13 (SGG)--O -0.473934 2.569138 14 (PIU)--O -0.406958 2.193585 15 (PIU)--O -0.406958 2.193585 16 (PIG)--O -0.313598 2.601983 17 (PIG)--O -0.313598 2.601983 18 (SGU)--V -0.142028 3.042244 19 (SGG)--V 0.317490 2.231871 20 (SGU)--V 0.367678 2.675500 21 (PIU)--V 0.405535 2.777342 22 (PIU)--V 0.405535 2.777342 23 (SGG)--V 0.408302 2.078928 24 (PIG)--V 0.454964 2.583553 25 (PIG)--V 0.454964 2.583553 26 (SGU)--V 0.509064 2.275885 27 (PIU)--V 0.714110 2.496775 28 (PIU)--V 0.714110 2.496775 29 (SGG)--V 0.754491 3.133152 30 (DLTG)--V 0.817871 2.609295 31 (DLTG)--V 0.817872 2.609295 32 (DLTU)--V 0.842559 2.640823 33 (DLTU)--V 0.842560 2.640823 34 (PIG)--V 0.938291 2.784359 35 (PIG)--V 0.938291 2.784359 36 (SGU)--V 1.256319 3.069359 37 (SGG)--V 4.118251 15.014891 38 (SGU)--V 4.213799 14.943475 Total kinetic energy from orbitals= 9.176461769738D+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 Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78613 2 Cl 1 S Cor( 2S) 1.99994 -10.20143 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46455 5 Cl 1 S Ryd( 5S) 0.00000 4.14136 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46886 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88255 20 Cl 2 S Cor( 1S) 2.00000 -100.78613 21 Cl 2 S Cor( 2S) 1.99994 -10.20143 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46455 24 Cl 2 S Ryd( 5S) 0.00000 4.14136 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46886 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88255 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04065 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7108% of 14) Natural Minimal Basis 33.95935 ( 99.8805% of 34) Natural Rydberg Basis 0.04065 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)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 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99050 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (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 3. (1.99994) 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 4. (2.00000) 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 5. (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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (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 8. (1.99994) 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 9. (2.00000) CR ( 3)Cl 2 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 10. (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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 -0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0990 0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 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 ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- 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 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62995 2. CR ( 1)Cl 1 2.00000 -100.78613 3. CR ( 2)Cl 1 1.99994 -10.20140 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28445 7. CR ( 1)Cl 2 2.00000 -100.78613 8. CR ( 2)Cl 2 1.99994 -10.20140 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28445 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71777 19. RY*( 2)Cl 1 0.00232 0.71777 20. RY*( 3)Cl 1 0.00016 0.78259 21. RY*( 4)Cl 1 0.00003 0.63793 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14352 25. RY*( 8)Cl 1 0.00000 0.53742 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53742 28. RY*( 1)Cl 2 0.00232 0.71777 29. RY*( 2)Cl 2 0.00232 0.71777 30. RY*( 3)Cl 2 0.00016 0.78259 31. RY*( 4)Cl 2 0.00003 0.63793 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14352 35. RY*( 8)Cl 2 0.00000 0.53742 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53742 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09216 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-041|FOpt|RB3LYP|6-31G(d,p)|Cl2|HZ7718|2 2-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,-3.476037349 9,-2.9440213535,0.|Cl,-1.4465632301,-2.7216132365,0.||Version=EM64W-G0 9RevD.01|State=1-SGG|HF=-920.3498789|RMSD=7.123e-009|RMSF=3.255e-006|D ipole=0.,0.,0.|Quadrupole=1.4499953,-0.7118582,-0.7381371,0.2397953,0. ,0.|PG=D*H [C*(Cl1.Cl1)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 10:21:06 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\wiki\haozhezhang_cl2_optf.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-3.4760373499,-2.9440213535,0. Cl,0,-1.4465632301,-2.7216132365,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.476037 -2.944021 0.000000 2 17 0 -1.446563 -2.721613 0.000000 --------------------------------------------------------------------- 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 1.020812 2 17 0 0.000000 0.000000 -1.020812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344828 6.9344828 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9071211453 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= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\wiki\haozhezhang_cl2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -920.349878865 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139318. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.95D-15 1.67D-08 XBig12= 3.97D+01 6.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.95D-15 1.67D-08 XBig12= 8.50D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.55D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 5.49D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.69D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.15D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.29D-17 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40830 0.45496 0.45496 0.50906 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25632 4.11825 Alpha virt. eigenvalues -- 4.21380 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70085 0.00000 0.70092 4 2PY 0.00000 0.70085 0.00000 0.70092 0.00000 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00128 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01991 0.00000 0.01960 8 3PY 0.00000 0.01991 0.00000 0.01960 0.00000 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00618 0.00000 -0.00477 12 4PY 0.00000 -0.00618 0.00000 -0.00477 0.00000 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00027 0.00000 -0.00029 19 5YZ 0.00000 -0.00027 0.00000 -0.00029 0.00000 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00504 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.70085 0.00000 0.70092 23 2PY 0.00000 -0.70085 0.00000 0.70092 0.00000 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00128 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.01991 0.00000 0.01960 27 3PY 0.00000 -0.01991 0.00000 0.01960 0.00000 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00618 0.00000 -0.00477 31 4PY 0.00000 0.00618 0.00000 -0.00477 0.00000 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00027 0.00000 0.00029 38 5YZ 0.00000 -0.00027 0.00000 0.00029 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28257 -0.08073 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.19795 4 2PY 0.00000 0.00000 0.00000 -0.19795 0.00000 5 2PZ 0.05182 -0.02660 -0.20298 0.00000 0.00000 6 3S 0.51039 0.58781 0.17694 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.50550 8 3PY 0.00000 0.00000 0.00000 0.50550 0.00000 9 3PZ -0.12647 0.06049 0.51939 0.00000 0.00000 10 4S 0.17706 0.25718 0.13196 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.24644 12 4PY 0.00000 0.00000 0.00000 0.24644 0.00000 13 4PZ -0.01695 0.00721 0.18274 0.00000 0.00000 14 5XX -0.01779 -0.00601 0.01225 0.00000 0.00000 15 5YY -0.01779 -0.00601 0.01225 0.00000 0.00000 16 5ZZ 0.03737 -0.01058 -0.05579 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.03288 19 5YZ 0.00000 0.00000 0.00000 -0.03288 0.00000 20 2 Cl 1S 0.05718 -0.06291 0.01753 0.00000 0.00000 21 2S -0.25634 0.28257 -0.08073 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.19795 23 2PY 0.00000 0.00000 0.00000 -0.19795 0.00000 24 2PZ -0.05182 -0.02660 0.20298 0.00000 0.00000 25 3S 0.51039 -0.58781 0.17694 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.50550 27 3PY 0.00000 0.00000 0.00000 0.50550 0.00000 28 3PZ 0.12647 0.06049 -0.51939 0.00000 0.00000 29 4S 0.17706 -0.25718 0.13196 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.24644 31 4PY 0.00000 0.00000 0.00000 0.24644 0.00000 32 4PZ 0.01695 0.00721 -0.18274 0.00000 0.00000 33 5XX -0.01779 0.00601 0.01225 0.00000 0.00000 34 5YY -0.01779 0.00601 0.01225 0.00000 0.00000 35 5ZZ 0.03737 0.01058 -0.05579 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.03288 38 5YZ 0.00000 0.00000 0.00000 0.03288 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31360 -0.31360 -0.14203 0.31749 0.36768 1 1 Cl 1S 0.00000 0.00000 -0.01853 -0.05116 -0.02785 2 2S 0.00000 0.00000 0.08414 0.07783 0.05010 3 2PX -0.21429 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21429 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21625 0.03467 0.18608 6 3S 0.00000 0.00000 -0.19621 -0.98597 -0.52553 7 3PX 0.55873 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55873 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57531 -0.11257 -0.69591 10 4S 0.00000 0.00000 -0.31169 1.12768 0.29507 11 4PX 0.30867 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30867 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56165 0.16990 0.96230 14 5XX 0.00000 0.00000 -0.01893 -0.03321 -0.01998 15 5YY 0.00000 0.00000 -0.01893 -0.03321 -0.01998 16 5ZZ 0.00000 0.00000 0.05375 -0.15963 -0.05506 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01853 -0.05116 0.02785 21 2S 0.00000 0.00000 -0.08414 0.07783 -0.05010 22 2PX 0.21429 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21429 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21625 -0.03467 0.18608 25 3S 0.00000 0.00000 0.19621 -0.98597 0.52553 26 3PX -0.55873 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55873 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57531 0.11257 -0.69591 29 4S 0.00000 0.00000 0.31169 1.12768 -0.29507 30 4PX -0.30867 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30867 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.56165 -0.16990 0.96230 33 5XX 0.00000 0.00000 0.01893 -0.03321 0.01998 34 5YY 0.00000 0.00000 0.01893 -0.03321 0.01998 35 5ZZ 0.00000 0.00000 -0.05375 -0.15963 0.05506 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40553 0.40553 0.40830 0.45496 0.45496 1 1 Cl 1S 0.00000 0.00000 0.00109 0.00000 0.00000 2 2S 0.00000 0.00000 0.02089 0.00000 0.00000 3 2PX -0.21625 0.00000 0.00000 0.20216 0.00000 4 2PY 0.00000 -0.21625 0.00000 0.00000 0.20216 5 2PZ 0.00000 0.00000 0.15288 0.00000 0.00000 6 3S 0.00000 0.00000 0.05186 0.00000 0.00000 7 3PX 0.82409 0.00000 0.00000 -0.80193 0.00000 8 3PY 0.00000 0.82409 0.00000 0.00000 -0.80193 9 3PZ 0.00000 0.00000 -0.67441 0.00000 0.00000 10 4S 0.00000 0.00000 0.03534 0.00000 0.00000 11 4PX -0.75782 0.00000 0.00000 1.06562 0.00000 12 4PY 0.00000 -0.75782 0.00000 0.00000 1.06562 13 4PZ 0.00000 0.00000 0.78277 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.04204 0.00000 0.00000 0.11479 0.00000 19 5YZ 0.00000 0.04204 0.00000 0.00000 0.11479 20 2 Cl 1S 0.00000 0.00000 0.00109 0.00000 0.00000 21 2S 0.00000 0.00000 0.02089 0.00000 0.00000 22 2PX -0.21625 0.00000 0.00000 -0.20216 0.00000 23 2PY 0.00000 -0.21625 0.00000 0.00000 -0.20216 24 2PZ 0.00000 0.00000 -0.15288 0.00000 0.00000 25 3S 0.00000 0.00000 0.05186 0.00000 0.00000 26 3PX 0.82409 0.00000 0.00000 0.80193 0.00000 27 3PY 0.00000 0.82409 0.00000 0.00000 0.80193 28 3PZ 0.00000 0.00000 0.67441 0.00000 0.00000 29 4S 0.00000 0.00000 0.03534 0.00000 0.00000 30 4PX -0.75782 0.00000 0.00000 -1.06562 0.00000 31 4PY 0.00000 -0.75782 0.00000 0.00000 -1.06562 32 4PZ 0.00000 0.00000 -0.78277 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.04204 0.00000 0.00000 0.11479 0.00000 38 5YZ 0.00000 -0.04204 0.00000 0.00000 0.11479 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)-- Eigenvalues -- 0.50906 0.71411 0.71411 0.75449 0.81787 1 1 Cl 1S -0.04219 0.00000 0.00000 -0.01757 0.00000 2 2S -0.00565 0.00000 0.00000 0.04083 0.00000 3 2PX 0.00000 0.00000 0.00584 0.00000 0.00000 4 2PY 0.00000 0.00584 0.00000 0.00000 0.00000 5 2PZ -0.10014 0.00000 0.00000 -0.13701 0.00000 6 3S -1.02805 0.00000 0.00000 -0.35178 0.00000 7 3PX 0.00000 0.00000 -0.04401 0.00000 0.00000 8 3PY 0.00000 -0.04401 0.00000 0.00000 0.00000 9 3PZ 0.40897 0.00000 0.00000 0.54468 0.00000 10 4S 2.42223 0.00000 0.00000 0.12826 0.00000 11 4PX 0.00000 0.00000 0.11027 0.00000 0.00000 12 4PY 0.00000 0.11027 0.00000 0.00000 0.00000 13 4PZ -1.50661 0.00000 0.00000 -0.46592 0.00000 14 5XX 0.00960 0.00000 0.00000 -0.27367 0.00000 15 5YY 0.00960 0.00000 0.00000 -0.27367 0.00000 16 5ZZ -0.24424 0.00000 0.00000 0.59166 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 18 5XZ 0.00000 0.00000 0.69372 0.00000 0.00000 19 5YZ 0.00000 0.69372 0.00000 0.00000 0.00000 20 2 Cl 1S 0.04219 0.00000 0.00000 -0.01757 0.00000 21 2S 0.00565 0.00000 0.00000 0.04083 0.00000 22 2PX 0.00000 0.00000 0.00584 0.00000 0.00000 23 2PY 0.00000 0.00584 0.00000 0.00000 0.00000 24 2PZ -0.10014 0.00000 0.00000 0.13701 0.00000 25 3S 1.02805 0.00000 0.00000 -0.35178 0.00000 26 3PX 0.00000 0.00000 -0.04401 0.00000 0.00000 27 3PY 0.00000 -0.04401 0.00000 0.00000 0.00000 28 3PZ 0.40897 0.00000 0.00000 -0.54468 0.00000 29 4S -2.42223 0.00000 0.00000 0.12826 0.00000 30 4PX 0.00000 0.00000 0.11027 0.00000 0.00000 31 4PY 0.00000 0.11027 0.00000 0.00000 0.00000 32 4PZ -1.50661 0.00000 0.00000 0.46592 0.00000 33 5XX -0.00960 0.00000 0.00000 -0.27367 0.00000 34 5YY -0.00960 0.00000 0.00000 -0.27367 0.00000 35 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0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962890 0.037110 2 Cl 0.037110 16.962890 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 APT charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8662 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= -25.3574 YY= -25.3574 ZZ= -22.3790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9856 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= -27.7030 YYYY= -27.7030 ZZZZ= -155.9911 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4772 YYZZ= -35.4772 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490712114530D+01 E-N=-2.336810441657D+03 KE= 9.176461767896D+02 Symmetry AG KE= 3.690119897197D+02 Symmetry B1G KE= 3.885065182852D-33 Symmetry B2G KE= 4.631634008449D+01 Symmetry B3G KE= 4.631634008449D+01 Symmetry AU KE= 4.341877928976D-33 Symmetry B1U KE= 3.649882781825D+02 Symmetry B2U KE= 4.550661435922D+01 Symmetry B3U KE= 4.550661435922D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602973 136.907294 3 (SGU)--O -9.518289 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285912 20.531997 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270451 20.556187 8 (PIG)--O -7.270451 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933155 2.935082 12 (SGU)--O -0.777452 3.505458 13 (SGG)--O -0.473934 2.569138 14 (PIU)--O -0.406958 2.193585 15 (PIU)--O -0.406958 2.193585 16 (PIG)--O -0.313598 2.601983 17 (PIG)--O -0.313598 2.601983 18 (SGU)--V -0.142028 3.042244 19 (SGG)--V 0.317491 2.231871 20 (SGU)--V 0.367678 2.675500 21 (PIU)--V 0.405535 2.777342 22 (PIU)--V 0.405535 2.777342 23 (SGG)--V 0.408302 2.078928 24 (PIG)--V 0.454964 2.583553 25 (PIG)--V 0.454964 2.583553 26 (SGU)--V 0.509064 2.275885 27 (PIU)--V 0.714110 2.496775 28 (PIU)--V 0.714110 2.496775 29 (SGG)--V 0.754491 3.133152 30 (DLTG)--V 0.817871 2.609295 31 (DLTG)--V 0.817872 2.609295 32 (DLTU)--V 0.842559 2.640823 33 (DLTU)--V 0.842560 2.640823 34 (PIG)--V 0.938291 2.784359 35 (PIG)--V 0.938291 2.784359 36 (SGU)--V 1.256319 3.069359 37 (SGG)--V 4.118251 15.014891 38 (SGU)--V 4.213799 14.943475 Total kinetic energy from orbitals= 9.176461767896D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.860 Approx polarizability: 13.737 0.000 13.737 0.000 0.000 58.358 ******************************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 Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78613 2 Cl 1 S Cor( 2S) 1.99994 -10.20143 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46455 5 Cl 1 S Ryd( 5S) 0.00000 4.14136 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46886 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88255 20 Cl 2 S Cor( 1S) 2.00000 -100.78613 21 Cl 2 S Cor( 2S) 1.99994 -10.20143 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46455 24 Cl 2 S Ryd( 5S) 0.00000 4.14136 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46886 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88255 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04065 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7108% of 14) Natural Minimal Basis 33.95935 ( 99.8805% of 34) Natural Rydberg Basis 0.04065 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)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 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99050 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (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 3. (1.99994) 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 4. (2.00000) 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 5. (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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (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 8. (1.99994) 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 9. (2.00000) CR ( 3)Cl 2 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 10. (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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 -0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0990 0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 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 ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- 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 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62995 2. CR ( 1)Cl 1 2.00000 -100.78613 3. CR ( 2)Cl 1 1.99994 -10.20140 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28445 7. CR ( 1)Cl 2 2.00000 -100.78613 8. CR ( 2)Cl 2 1.99994 -10.20140 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28445 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71777 19. RY*( 2)Cl 1 0.00232 0.71777 20. RY*( 3)Cl 1 0.00016 0.78259 21. RY*( 4)Cl 1 0.00003 0.63793 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14352 25. RY*( 8)Cl 1 0.00000 0.53742 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53742 28. RY*( 1)Cl 2 0.00232 0.71777 29. RY*( 2)Cl 2 0.00232 0.71777 30. RY*( 3)Cl 2 0.00016 0.78259 31. RY*( 4)Cl 2 0.00003 0.63793 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14352 35. RY*( 8)Cl 2 0.00000 0.53742 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53742 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09216 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0071 -0.0071 -0.0060 9.6599 9.6599 520.4678 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 520.4678 Red. masses -- 34.9689 Frc consts -- 5.5811 IR Inten -- 0.0000 Atom AN X Y Z 1 17 0.00 0.00 0.71 2 17 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 69.93771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 260.25607 260.25607 X 0.00000 0.77271 0.63476 Y 0.00000 -0.63476 0.77271 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33280 Rotational constant (GHZ): 6.934483 Zero-point vibrational energy 3113.1 (Joules/Mol) 0.74405 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.84 (Kelvin) Zero-point correction= 0.001186 (Hartree/Particle) Thermal correction to Energy= 0.003756 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346123 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.173 53.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.118 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319228D+10 9.504101 21.884002 Total V=0 0.112070D+11 10.049490 23.139807 Vib (Bot) 0.309999D+00 -0.508639 -1.171186 Vib (Bot) 1 0.309999D+00 -0.508639 -1.171186 Vib (V=0) 0.108830D+01 0.036750 0.084619 Vib (V=0) 1 0.108830D+01 0.036750 0.084619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447939D+03 2.651219 6.104656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000005607 0.000000614 0.000000000 2 17 -0.000005607 -0.000000614 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005607 RMS 0.000003256 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005640 RMS 0.000005640 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.17924 ITU= 0 Eigenvalues --- 0.17924 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002225 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85811 -0.00001 0.00000 -0.00003 -0.00003 3.85808 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000022 0.001200 YES Predicted change in Energy=-8.874404D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-041|Freq|RB3LYP|6-31G(d,p)|Cl2|HZ7718|2 2-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|Cl,-3.4760373499,-2.944021353 5,0.|Cl,-1.4465632301,-2.7216132365,0.||Version=EM64W-G09RevD.01|State =1-SGG|HF=-920.3498789|RMSD=5.747e-010|RMSF=3.256e-006|ZeroPoint=0.001 1857|Thermal=0.0037556|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=33.5847842,2.5076372,10.97740 4,0.,0.,10.7025944|PG=D*H [C*(Cl1.Cl1)]|NImag=0||0.17711189,0.01940275 ,0.00218807,0.,0.,0.00006174,-0.17711189,-0.01940275,0.,0.17711189,-0. 01940275,-0.00218807,0.,0.01940276,0.00218807,0.,0.,-0.00006174,0.,0., 0.00006174||-0.00000561,-0.00000061,0.,0.00000561,0.00000061,0.|||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 10:21:41 2019.