Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7476. 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. 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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 08-Mar-2018 ****************************************** %chk=H:\Computational lab\1styearlab\Vladimir_Minko_Cl2optimisation.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 0. 0. 0.885 Cl 0. 0. -0.885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.77 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 0.000000 0.000000 0.885000 2 17 0 0.000000 0.000000 -0.885000 --------------------------------------------------------------------- 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 0.885000 2 17 0 0.000000 0.000000 -0.885000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.2261237 9.2261237 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 86.4023803856 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= 2.67D-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 (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) 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) = -920.311914811 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.58928-101.58928 -9.51130 -9.51116 -7.27836 Alpha occ. eigenvalues -- -7.27774 -7.26283 -7.26283 -7.26282 -7.26282 Alpha occ. eigenvalues -- -1.02069 -0.74405 -0.49653 -0.44570 -0.44570 Alpha occ. eigenvalues -- -0.28691 -0.28691 Alpha virt. eigenvalues -- -0.04257 0.25871 0.34726 0.39136 0.40547 Alpha virt. eigenvalues -- 0.40547 0.45982 0.45982 0.56557 0.62172 Alpha virt. eigenvalues -- 0.62172 0.78809 0.78809 0.86193 0.86193 Alpha virt. eigenvalues -- 0.87072 1.05753 1.05753 1.43248 4.07305 Alpha virt. eigenvalues -- 4.30732 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -101.58928-101.58928 -9.51130 -9.51116 -7.27836 1 1 Cl 1S 0.70427 0.70428 -0.20126 -0.20125 -0.00207 2 2S 0.01073 0.01073 0.72259 0.72282 0.00754 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 -0.00004 -0.00006 -0.00675 -0.00646 0.70039 6 3S -0.01503 -0.01475 0.05305 0.05302 -0.00171 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 -0.00046 -0.00197 0.02050 10 4S 0.00136 0.00104 -0.00760 -0.01422 -0.00083 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 -0.00013 -0.00001 0.00044 0.00383 -0.00615 14 5XX 0.00536 0.00533 -0.01220 -0.01174 0.00054 15 5YY 0.00536 0.00533 -0.01220 -0.01174 0.00054 16 5ZZ 0.00539 0.00530 -0.01212 -0.01027 0.00068 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 -0.70427 0.70428 -0.20126 0.20125 -0.00207 21 2S -0.01073 0.01073 0.72259 -0.72282 0.00754 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 -0.00004 0.00006 0.00675 -0.00646 -0.70039 25 3S 0.01503 -0.01475 0.05305 -0.05302 -0.00171 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 0.00046 -0.00197 -0.02050 29 4S -0.00136 0.00104 -0.00760 0.01422 -0.00083 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 -0.00013 0.00001 -0.00044 0.00383 0.00615 33 5XX -0.00536 0.00533 -0.01220 0.01174 0.00054 34 5YY -0.00536 0.00533 -0.01220 0.01174 0.00054 35 5ZZ -0.00539 0.00530 -0.01212 0.01027 0.00068 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 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -7.27774 -7.26283 -7.26283 -7.26282 -7.26282 1 1 Cl 1S -0.00199 0.00000 0.00000 0.00000 0.00000 2 2S 0.00726 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70086 0.00000 0.00000 0.70073 4 2PY 0.00000 0.00000 0.70086 0.70073 0.00000 5 2PZ 0.70000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00040 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01974 0.00000 0.00000 0.02033 8 3PY 0.00000 0.00000 0.01974 0.02033 0.00000 9 3PZ 0.02336 0.00000 0.00000 0.00000 0.00000 10 4S 0.00279 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00480 0.00000 0.00000 -0.00650 12 4PY 0.00000 0.00000 -0.00480 -0.00650 0.00000 13 4PZ -0.00687 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00034 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00034 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00353 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00025 0.00000 0.00000 -0.00075 19 5YZ 0.00000 0.00000 -0.00025 -0.00075 0.00000 20 2 Cl 1S 0.00199 0.00000 0.00000 0.00000 0.00000 21 2S -0.00726 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.70086 0.00000 0.00000 -0.70073 23 2PY 0.00000 0.00000 0.70086 -0.70073 0.00000 24 2PZ 0.70000 0.00000 0.00000 0.00000 0.00000 25 3S -0.00040 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.01974 0.00000 0.00000 -0.02033 27 3PY 0.00000 0.00000 0.01974 -0.02033 0.00000 28 3PZ 0.02336 0.00000 0.00000 0.00000 0.00000 29 4S -0.00279 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 -0.00480 0.00000 0.00000 0.00650 31 4PY 0.00000 0.00000 -0.00480 0.00650 0.00000 32 4PZ -0.00687 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00034 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00034 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00353 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00025 0.00000 0.00000 -0.00075 38 5YZ 0.00000 0.00000 0.00025 -0.00075 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -1.02069 -0.74405 -0.49653 -0.44570 -0.44570 1 1 Cl 1S 0.05571 0.06197 0.02155 0.00000 0.00000 2 2S -0.24784 -0.27882 -0.10294 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.19910 4 2PY 0.00000 0.00000 0.00000 -0.19910 0.00000 5 2PZ 0.08069 -0.04408 -0.20513 0.00000 0.00000 6 3S 0.49091 0.57927 0.20210 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.50677 8 3PY 0.00000 0.00000 0.00000 0.50677 0.00000 9 3PZ -0.18903 0.09865 0.52158 0.00000 0.00000 10 4S 0.13432 0.28941 0.19458 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.21988 12 4PY 0.00000 0.00000 0.00000 0.21988 0.00000 13 4PZ -0.00774 0.00513 0.14615 0.00000 0.00000 14 5XX -0.02208 -0.00142 0.01583 0.00000 0.00000 15 5YY -0.02208 -0.00142 0.01583 0.00000 0.00000 16 5ZZ 0.05225 -0.01596 -0.06483 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 -0.05717 19 5YZ 0.00000 0.00000 0.00000 -0.05717 0.00000 20 2 Cl 1S 0.05571 -0.06197 0.02155 0.00000 0.00000 21 2S -0.24784 0.27882 -0.10294 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.19910 23 2PY 0.00000 0.00000 0.00000 -0.19910 0.00000 24 2PZ -0.08069 -0.04408 0.20513 0.00000 0.00000 25 3S 0.49091 -0.57927 0.20210 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.50677 27 3PY 0.00000 0.00000 0.00000 0.50677 0.00000 28 3PZ 0.18903 0.09865 -0.52158 0.00000 0.00000 29 4S 0.13432 -0.28941 0.19458 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.21988 31 4PY 0.00000 0.00000 0.00000 0.21988 0.00000 32 4PZ 0.00774 0.00513 -0.14615 0.00000 0.00000 33 5XX -0.02208 0.00142 0.01583 0.00000 0.00000 34 5YY -0.02208 0.00142 0.01583 0.00000 0.00000 35 5ZZ 0.05225 0.01596 -0.06483 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 0.05717 38 5YZ 0.00000 0.00000 0.00000 0.05717 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.28691 -0.28691 -0.04257 0.25871 0.34726 1 1 Cl 1S 0.00000 0.00000 -0.02464 -0.03190 -0.03721 2 2S 0.00000 0.00000 0.11534 0.01442 0.07723 3 2PX -0.21533 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21533 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.19451 -0.04782 0.12565 6 3S 0.00000 0.00000 -0.25559 -0.68871 -0.67737 7 3PX 0.56463 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.56463 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.53551 0.28704 -0.51932 10 4S 0.00000 0.00000 -0.76936 0.70108 0.85117 11 4PX 0.34631 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.34631 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.88496 -0.47965 0.68836 14 5XX 0.00000 0.00000 -0.03554 0.06035 -0.09632 15 5YY 0.00000 0.00000 -0.03554 0.06035 -0.09632 16 5ZZ 0.00000 0.00000 0.08855 -0.35801 0.09841 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.02094 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.02094 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.02464 -0.03190 -0.03721 21 2S 0.00000 0.00000 -0.11534 0.01442 0.07723 22 2PX 0.21533 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21533 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.19451 0.04782 -0.12565 25 3S 0.00000 0.00000 0.25559 -0.68871 -0.67737 26 3PX -0.56463 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.56463 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.53551 -0.28704 0.51932 29 4S 0.00000 0.00000 0.76936 0.70108 0.85117 30 4PX -0.34631 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.34631 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.88496 0.47965 -0.68836 33 5XX 0.00000 0.00000 0.03554 0.06035 -0.09632 34 5YY 0.00000 0.00000 0.03554 0.06035 -0.09632 35 5ZZ 0.00000 0.00000 -0.08855 -0.35801 0.09841 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02094 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.02094 0.00000 0.00000 0.00000 21 22 23 24 25 (SGU)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.39136 0.40547 0.40547 0.45982 0.45982 1 1 Cl 1S -0.02526 0.00000 0.00000 0.00000 0.00000 2 2S 0.03393 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.20804 0.00000 0.20657 0.00000 4 2PY 0.00000 0.00000 -0.20804 0.00000 0.20657 5 2PZ 0.20132 0.00000 0.00000 0.00000 0.00000 6 3S -0.50405 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.80835 0.00000 -0.81402 0.00000 8 3PY 0.00000 0.00000 0.80835 0.00000 -0.81402 9 3PZ -0.74565 0.00000 0.00000 0.00000 0.00000 10 4S 0.25213 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.75622 0.00000 1.14837 0.00000 12 4PY 0.00000 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0.00000 0.00000 -0.00171 0.00002 0.00001 34 5YY 0.00000 0.00000 -0.00171 0.00001 0.00002 35 5ZZ 0.00000 0.00000 0.00748 -0.00021 -0.00021 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00442 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00442 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01502 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00741 19 5YZ 0.00000 0.00000 0.00000 0.00741 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16086 21 2S -0.00026 0.00000 0.00000 0.00000 -0.16519 22 2PX 0.00000 0.00000 -0.00007 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 24 2PZ -0.00053 0.00000 0.00000 0.00000 0.00000 25 3S 0.00689 0.00000 0.00000 0.00000 0.00057 26 3PX 0.00000 0.00000 0.00613 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00613 0.00000 28 3PZ 0.02218 0.00000 0.00000 0.00000 0.00000 29 4S -0.00049 0.00000 0.00000 0.00000 0.00243 30 4PX 0.00000 0.00000 0.00442 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00442 0.00000 32 4PZ 0.00748 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00021 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00021 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00381 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 0.00063 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00063 0.00000 21 22 23 24 25 21 2S 2.38942 22 2PX 0.00000 2.13649 23 2PY 0.00000 0.00000 2.13649 24 2PZ 0.00000 0.00000 0.00000 2.06233 25 3S -0.15290 0.00000 0.00000 0.00000 1.24691 26 3PX 0.00000 -0.12653 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12653 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.06240 0.00000 29 4S -0.07656 0.00000 0.00000 0.00000 0.44881 30 4PX 0.00000 -0.01803 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01803 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00571 0.00000 33 5XX -0.00397 0.00000 0.00000 0.00000 -0.01436 34 5YY -0.00397 0.00000 0.00000 0.00000 -0.01436 35 5ZZ -0.00549 0.00000 0.00000 0.00000 0.00284 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 1.15285 27 3PY 0.00000 1.15285 28 3PZ 0.00000 0.00000 0.63697 29 4S 0.00000 0.00000 0.00000 0.27987 30 4PX 0.38301 0.00000 0.00000 0.00000 0.33669 31 4PY 0.00000 0.38301 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.09728 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00003 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00003 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01214 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 0.33669 32 4PZ 0.00000 0.04309 33 5XX 0.00000 0.00000 0.00217 34 5YY 0.00000 0.00000 0.00072 0.00217 35 5ZZ 0.00000 0.00000 -0.00122 -0.00122 0.01502 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 0.00741 38 5YZ 0.00000 0.00000 0.00741 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98779 3 2PX 1.99296 4 2PY 1.99296 5 2PZ 1.98751 6 3S 1.47476 7 3PX 1.37677 8 3PY 1.37677 9 3PZ 0.87637 10 4S 0.53799 11 4PX 0.61175 12 4PY 0.61175 13 4PZ 0.14182 14 5XX -0.02070 15 5YY -0.02070 16 5ZZ 0.03652 17 5XY 0.00000 18 5XZ 0.01853 19 5YZ 0.01853 20 2 Cl 1S 1.99865 21 2S 1.98779 22 2PX 1.99296 23 2PY 1.99296 24 2PZ 1.98751 25 3S 1.47476 26 3PX 1.37677 27 3PY 1.37677 28 3PZ 0.87637 29 4S 0.53799 30 4PX 0.61175 31 4PY 0.61175 32 4PZ 0.14182 33 5XX -0.02070 34 5YY -0.02070 35 5ZZ 0.03652 36 5XY 0.00000 37 5XZ 0.01853 38 5YZ 0.01853 Condensed to atoms (all electrons): 1 2 1 Cl 17.126037 -0.126037 2 Cl -0.126037 17.126037 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): = 149.4046 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= -24.8829 YY= -24.8829 ZZ= -23.2808 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5340 YY= -0.5340 ZZ= 1.0681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.7155 YYYY= -26.7155 ZZZZ= -124.9404 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.9052 XXZZ= -29.1678 YYZZ= -29.1678 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.640238038560D+01 E-N=-2.360242785609D+03 KE= 9.182551989552D+02 Symmetry AG KE= 3.694665162964D+02 Symmetry B1G KE= 8.039696918634D-35 Symmetry B2G KE= 4.638544243324D+01 Symmetry B3G KE= 4.638544243325D+01 Symmetry AU KE= 2.264568419446D-34 Symmetry B1U KE= 3.649124135444D+02 Symmetry B2U KE= 4.555269212395D+01 Symmetry B3U KE= 4.555269212395D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.589283 136.905584 2 (SGG)--O -101.589275 136.907249 3 (SGG)--O -9.511304 21.540686 4 (SGU)--O -9.511162 21.542797 5 (SGG)--O -7.278356 20.532070 6 (SGU)--O -7.277741 20.519571 7 (PIU)--O -7.262827 20.556475 8 (PIU)--O -7.262827 20.556475 9 (PIG)--O -7.262822 20.550570 10 (PIG)--O -7.262822 20.550570 11 (SGG)--O -1.020686 2.987331 12 (SGU)--O -0.744050 3.488254 13 (SGG)--O -0.496528 2.765922 14 (PIU)--O -0.445699 2.219871 15 (PIU)--O -0.445699 2.219871 16 (PIG)--O -0.286909 2.642151 17 (PIG)--O -0.286909 2.642151 18 (SGU)--V -0.042569 2.906516 19 (SGG)--V 0.258705 1.554312 20 (SGG)--V 0.347261 2.258581 21 (SGU)--V 0.391362 2.890927 22 (PIU)--V 0.405470 2.607847 23 (PIU)--V 0.405470 2.607847 24 (PIG)--V 0.459817 2.654210 25 (PIG)--V 0.459817 2.654210 26 (SGU)--V 0.565567 2.639042 27 (PIU)--V 0.621723 2.496800 28 (PIU)--V 0.621723 2.496800 29 (DLTG)--V 0.788087 2.578302 30 (DLTG)--V 0.788087 2.578302 31 (DLTU)--V 0.861931 2.673126 32 (DLTU)--V 0.861931 2.673126 33 (SGG)--V 0.870720 3.225091 34 (PIG)--V 1.057527 2.940192 35 (PIG)--V 1.057527 2.940192 36 (SGU)--V 1.432479 3.735352 37 (SGG)--V 4.073052 15.031713 38 (SGU)--V 4.307322 14.956508 Total kinetic energy from orbitals= 9.182551989552D+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 -100.46172 2 Cl 1 S Cor( 2S) 1.99982 -10.45822 3 Cl 1 S Val( 3S) 1.87977 -0.95308 4 Cl 1 S Ryd( 4S) 0.01037 0.40912 5 Cl 1 S Ryd( 5S) 0.00000 4.11872 6 Cl 1 px Cor( 2p) 1.99999 -7.26051 7 Cl 1 px Val( 3p) 1.98844 -0.36307 8 Cl 1 px Ryd( 4p) 0.00362 0.44119 9 Cl 1 py Cor( 2p) 1.99999 -7.26051 10 Cl 1 py Val( 3p) 1.98844 -0.36307 11 Cl 1 py Ryd( 4p) 0.00362 0.44119 12 Cl 1 pz Cor( 2p) 1.99994 -7.27424 13 Cl 1 pz Val( 3p) 1.08571 -0.34043 14 Cl 1 pz Ryd( 4p) 0.00913 0.52562 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82501 16 Cl 1 dxz Ryd( 3d) 0.00795 0.82553 17 Cl 1 dyz Ryd( 3d) 0.00795 0.82553 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82501 19 Cl 1 dz2 Ryd( 3d) 0.01526 1.02698 20 Cl 2 S Cor( 1S) 2.00000 -100.46172 21 Cl 2 S Cor( 2S) 1.99982 -10.45822 22 Cl 2 S Val( 3S) 1.87977 -0.95308 23 Cl 2 S Ryd( 4S) 0.01037 0.40912 24 Cl 2 S Ryd( 5S) 0.00000 4.11872 25 Cl 2 px Cor( 2p) 1.99999 -7.26051 26 Cl 2 px Val( 3p) 1.98844 -0.36307 27 Cl 2 px Ryd( 4p) 0.00362 0.44119 28 Cl 2 py Cor( 2p) 1.99999 -7.26051 29 Cl 2 py Val( 3p) 1.98844 -0.36307 30 Cl 2 py Ryd( 4p) 0.00362 0.44119 31 Cl 2 pz Cor( 2p) 1.99994 -7.27424 32 Cl 2 pz Val( 3p) 1.08571 -0.34043 33 Cl 2 pz Ryd( 4p) 0.00913 0.52562 34 Cl 2 dxy Ryd( 3d) 0.00000 0.82501 35 Cl 2 dxz Ryd( 3d) 0.00795 0.82553 36 Cl 2 dyz Ryd( 3d) 0.00795 0.82553 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82501 38 Cl 2 dz2 Ryd( 3d) 0.01526 1.02698 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99974 6.94235 0.05791 17.00000 Cl 2 0.00000 9.99974 6.94235 0.05791 17.00000 ======================================================================= * Total * 0.00000 19.99949 13.88470 0.11581 34.00000 Natural Population -------------------------------------------------------- Core 19.99949 ( 99.9974% of 20) Valence 13.88470 ( 99.1764% of 14) Natural Minimal Basis 33.88419 ( 99.6594% of 34) Natural Rydberg Basis 0.11581 ( 0.3406% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.88)3p( 5.06)4S( 0.01)3d( 0.03)4p( 0.02) Cl 2 [core]3S( 1.88)3p( 5.06)4S( 0.01)3d( 0.03)4p( 0.02) 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 33.96314 0.03686 10 1 0 6 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99949 ( 99.997% of 20) Valence Lewis 13.96365 ( 99.740% of 14) ================== ============================ Total Lewis 33.96314 ( 99.892% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.03686 ( 0.108% of 34) ================== ============================ Total non-Lewis 0.03686 ( 0.108% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 12.57%)p 6.84( 85.94%)d 0.12( 1.49%) 0.0000 0.0000 -0.3409 0.0973 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9223 -0.0942 0.0000 0.0000 0.0000 0.0000 -0.1221 ( 50.00%) 0.7071*Cl 2 s( 12.57%)p 6.84( 85.94%)d 0.12( 1.49%) 0.0000 0.0000 -0.3409 0.0973 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9223 0.0942 0.0000 0.0000 0.0000 0.0000 -0.1221 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. (1.99982) 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. (1.99999) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) 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. (1.99982) 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. (1.99999) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) 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. (1.99972) LP ( 1)Cl 1 s( 88.22%)p 0.13( 11.77%)d 0.00( 0.01%) 0.0000 0.0000 0.9391 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3429 -0.0089 0.0000 0.0000 0.0000 0.0000 -0.0108 13. (1.99105) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9993 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0277 0.0000 0.0000 0.0000 14. (1.99105) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9993 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0277 0.0000 0.0000 15. (1.99972) LP ( 1)Cl 2 s( 88.22%)p 0.13( 11.77%)d 0.00( 0.01%) 0.0000 0.0000 0.9391 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3429 0.0089 0.0000 0.0000 0.0000 0.0000 -0.0108 16. (1.99105) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9993 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 0.0000 17. (1.99105) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9993 0.0233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 18. (0.00895) RY*( 1)Cl 1 s( 0.00%)p 1.00( 28.37%)d 2.53( 71.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.5325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8464 0.0000 0.0000 0.0000 19. (0.00895) RY*( 2)Cl 1 s( 0.00%)p 1.00( 28.37%)d 2.53( 71.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0111 0.5325 0.0000 0.0000 0.0000 0.0000 0.0000 0.8464 0.0000 0.0000 20. (0.00035) RY*( 3)Cl 1 s( 76.36%)p 0.28( 21.05%)d 0.03( 2.59%) 0.0000 0.0000 0.0310 0.8728 -0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1463 -0.4348 0.0000 0.0000 0.0000 0.0000 -0.1609 21. (0.00017) RY*( 4)Cl 1 s( 13.76%)p 1.23( 16.86%)d 5.04( 69.38%) 0.0000 0.0000 -0.0303 0.3692 -0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1008 0.3981 0.0000 0.0000 0.0000 0.0000 0.8329 22. (0.00000) RY*( 5)Cl 1 s( 9.11%)p 7.07( 64.38%)d 2.91( 26.52%) 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( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 71.71%)d 0.39( 28.29%) 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( 71.71%)d 0.39( 28.29%) 28. (0.00895) RY*( 1)Cl 2 s( 0.00%)p 1.00( 28.37%)d 2.53( 71.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.5325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8464 0.0000 0.0000 0.0000 29. (0.00895) RY*( 2)Cl 2 s( 0.00%)p 1.00( 28.37%)d 2.53( 71.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 -0.5325 0.0000 0.0000 0.0000 0.0000 0.0000 0.8464 0.0000 0.0000 30. (0.00035) RY*( 3)Cl 2 s( 76.36%)p 0.28( 21.05%)d 0.03( 2.59%) 0.0000 0.0000 0.0310 0.8728 -0.0283 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1463 0.4348 0.0000 0.0000 0.0000 0.0000 -0.1609 31. (0.00017) RY*( 4)Cl 2 s( 13.76%)p 1.23( 16.86%)d 5.04( 69.38%) 0.0000 0.0000 -0.0303 0.3692 -0.0196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1008 -0.3981 0.0000 0.0000 0.0000 0.0000 0.8329 32. (0.00000) RY*( 5)Cl 2 s( 9.11%)p 7.07( 64.38%)d 2.91( 26.52%) 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( 99.98%)p 0.00( 0.00%)d 0.00( 0.01%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 71.71%)d 0.39( 28.29%) 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( 71.71%)d 0.39( 28.29%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 12.57%)p 6.84( 85.94%)d 0.12( 1.49%) ( 50.00%) -0.7071*Cl 2 s( 12.57%)p 6.84( 85.94%)d 0.12( 1.49%) 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 3. CR ( 2)Cl 1 / 30. RY*( 3)Cl 2 0.77 10.92 0.082 8. CR ( 2)Cl 2 / 20. RY*( 3)Cl 1 0.77 10.92 0.082 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 5.79 1.02 0.069 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 5.79 1.02 0.069 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 5.79 1.02 0.069 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 5.79 1.02 0.069 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 -0.83176 2. CR ( 1)Cl 1 2.00000 -100.46172 3. CR ( 2)Cl 1 1.99982 -10.45827 30(v) 4. CR ( 3)Cl 1 1.99999 -7.26049 5. CR ( 4)Cl 1 1.99999 -7.26049 6. CR ( 5)Cl 1 1.99994 -7.27424 7. CR ( 1)Cl 2 2.00000 -100.46172 8. CR ( 2)Cl 2 1.99982 -10.45827 20(v) 9. CR ( 3)Cl 2 1.99999 -7.26049 10. CR ( 4)Cl 2 1.99999 -7.26049 11. CR ( 5)Cl 2 1.99994 -7.27424 12. LP ( 1)Cl 1 1.99972 -0.89759 13. LP ( 2)Cl 1 1.99105 -0.36401 28(v) 14. LP ( 3)Cl 1 1.99105 -0.36401 29(v) 15. LP ( 1)Cl 2 1.99972 -0.89759 16. LP ( 2)Cl 2 1.99105 -0.36401 18(v) 17. LP ( 3)Cl 2 1.99105 -0.36401 19(v) 18. RY*( 1)Cl 1 0.00895 0.66048 19. RY*( 2)Cl 1 0.00895 0.66048 20. RY*( 3)Cl 1 0.00035 0.46145 21. RY*( 4)Cl 1 0.00017 0.74627 22. RY*( 5)Cl 1 0.00000 0.75469 23. RY*( 6)Cl 1 0.00000 0.82501 24. RY*( 7)Cl 1 0.00000 4.09194 25. RY*( 8)Cl 1 0.00000 0.60717 26. RY*( 9)Cl 1 0.00000 0.82501 27. RY*( 10)Cl 1 0.00000 0.60717 28. RY*( 1)Cl 2 0.00895 0.66048 29. RY*( 2)Cl 2 0.00895 0.66048 30. RY*( 3)Cl 2 0.00035 0.46145 31. RY*( 4)Cl 2 0.00017 0.74627 32. RY*( 5)Cl 2 0.00000 0.75469 33. RY*( 6)Cl 2 0.00000 0.82501 34. RY*( 7)Cl 2 0.00000 4.09194 35. RY*( 8)Cl 2 0.00000 0.60717 36. RY*( 9)Cl 2 0.00000 0.82501 37. RY*( 10)Cl 2 0.00000 0.60717 38. BD*( 1)Cl 1 -Cl 2 0.00000 0.09220 ------------------------------- Total Lewis 33.96314 ( 99.8916%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.03686 ( 0.1084%) ------------------------------- 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 0.000000000 0.000000000 0.185023895 2 17 0.000000000 0.000000000 -0.185023895 ------------------------------------------------------------------- Cartesian Forces: Max 0.185023895 RMS 0.106823596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.185023895 RMS 0.185023895 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 0.83304 ITU= 0 Eigenvalues --- 0.83304 RFO step: Lambda=-3.92461941D-02 EMin= 8.33038176D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.01211419 Iteration 2 RMS(Cart)= 0.00856603 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.49D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34482 0.18502 0.00000 0.21211 0.21211 3.55693 Item Value Threshold Converged? Maximum Force 0.185024 0.000450 NO RMS Force 0.185024 0.000300 NO Maximum Displacement 0.106057 0.001800 NO RMS Displacement 0.149987 0.001200 NO Predicted change in Energy=-2.050599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.941123 2 17 0 0.000000 0.000000 -0.941123 --------------------------------------------------------------------- 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 0.941123 2 17 0 0.000000 0.000000 -0.941123 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.1585512 8.1585512 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 81.2498544686 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= 2.74D-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:\Computational lab\1styearlab\Vladimir_Minko_Cl2optimisation.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) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (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) = -920.339208616 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0026 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 0.000000000 0.000000000 0.080877522 2 17 0.000000000 0.000000000 -0.080877522 ------------------------------------------------------------------- Cartesian Forces: Max 0.080877522 RMS 0.046694659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080877522 RMS 0.080877522 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= -2.73D-02 DEPred=-2.05D-02 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D-01 6.3634D-01 Trust test= 1.33D+00 RLast= 2.12D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.49099 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.49099 RFO step: Lambda= 0.00000000D+00 EMin= 4.90992005D-01 Quartic linear search produced a step of 1.70941. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.16258942 Iteration 2 RMS(Cart)= 0.11496808 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.55693 0.08088 0.36259 0.00000 0.36259 3.91952 Item Value Threshold Converged? Maximum Force 0.080878 0.000450 NO RMS Force 0.080878 0.000300 NO Maximum Displacement 0.181295 0.001800 NO RMS Displacement 0.256389 0.001200 NO Predicted change in Energy=-2.950293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.037060 2 17 0 0.000000 0.000000 -1.037060 --------------------------------------------------------------------- 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 1.037060 2 17 0 0.000000 0.000000 -1.037060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.7188977 6.7188977 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 73.7335396880 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= 2.77D-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:\Computational lab\1styearlab\Vladimir_Minko_Cl2optimisation.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) (SGG) (SGU) (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) 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) = -920.349558079 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0030 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 0.000000000 0.000000000 -0.010166025 2 17 0.000000000 0.000000000 0.010166025 ------------------------------------------------------------------- Cartesian Forces: Max 0.010166025 RMS 0.005869357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010166025 RMS 0.010166025 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= -1.03D-02 DEPred=-2.95D-03 R= 3.51D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 8.4853D-01 1.0878D+00 Trust test= 3.51D+00 RLast= 3.63D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.25109 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.25109 RFO step: Lambda= 0.00000000D+00 EMin= 2.51092674D-01 Quartic linear search produced a step of -0.17257. Iteration 1 RMS(Cart)= 0.04424605 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.92D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91952 -0.01017 -0.06257 0.00000 -0.06257 3.85695 Item Value Threshold Converged? Maximum Force 0.010166 0.000450 NO RMS Force 0.010166 0.000300 NO Maximum Displacement 0.031287 0.001800 NO RMS Displacement 0.044246 0.001200 NO Predicted change in Energy=-1.445550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020504 2 17 0 0.000000 0.000000 -1.020504 --------------------------------------------------------------------- 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 1.020504 2 17 0 0.000000 0.000000 -1.020504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9386749 6.9386749 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 74.9297596704 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:\Computational lab\1styearlab\Vladimir_Minko_Cl2optimisation.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) = -920.349878749 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000000000 0.000000000 0.000203604 2 17 0.000000000 0.000000000 -0.000203604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203604 RMS 0.000117551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000203604 RMS 0.000203604 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= -3.21D-04 DEPred=-1.45D-04 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 6.26D-02 DXNew= 1.4270D+00 1.8772D-01 Trust test= 2.22D+00 RLast= 6.26D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.16572 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.16572 RFO step: Lambda= 0.00000000D+00 EMin= 1.65719544D-01 Quartic linear search produced a step of -0.01814. Iteration 1 RMS(Cart)= 0.00080246 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.47D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85695 0.00020 0.00113 0.00000 0.00113 3.85808 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000204 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-1.243458D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.041 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020504 2 17 0 0.000000 0.000000 -1.020504 --------------------------------------------------------------------- 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 1.020504 2 17 0 0.000000 0.000000 -1.020504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9386749 6.9386749 ********************************************************************** 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 -- -101.60295-101.60294 -9.51827 -9.51826 -7.28589 Alpha occ. eigenvalues -- -7.28589 -7.27043 -7.27043 -7.27041 -7.27041 Alpha occ. eigenvalues -- -0.93330 -0.77739 -0.47399 -0.40702 -0.40702 Alpha occ. eigenvalues -- -0.31355 -0.31355 Alpha virt. eigenvalues -- -0.14184 0.31747 0.36772 0.40556 0.40556 Alpha virt. eigenvalues -- 0.40801 0.45496 0.45496 0.50915 0.71392 Alpha virt. eigenvalues -- 0.71392 0.75470 0.81783 0.81783 0.84259 Alpha virt. eigenvalues -- 0.84259 0.93850 0.93850 1.25665 4.11804 Alpha virt. eigenvalues -- 4.21402 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60295-101.60294 -9.51827 -9.51826 -7.28589 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00140 2 2S 0.01072 0.01072 0.72292 0.72279 0.00507 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 -0.00456 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05249 -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 0.02148 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 0.00285 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 0.00140 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00507 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 -0.00456 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05249 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 0.02148 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 0.00285 -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 -- -7.28589 -7.27043 -7.27043 -7.27041 -7.27041 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00505 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 0.00071 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 0.00505 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 0.00071 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 -- -0.93330 -0.77739 -0.47399 -0.40702 -0.40702 1 1 Cl 1S 0.05718 0.06291 0.01754 0.00000 0.00000 2 2S -0.25631 -0.28257 -0.08079 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 5 2PZ 0.05188 -0.02663 -0.20299 0.00000 0.00000 6 3S 0.51033 0.58780 0.17702 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 9 3PZ -0.12661 0.06056 0.51941 0.00000 0.00000 10 4S 0.17698 0.25724 0.13210 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24639 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24639 13 4PZ -0.01694 0.00721 0.18266 0.00000 0.00000 14 5XX -0.01779 -0.00600 0.01226 0.00000 0.00000 15 5YY -0.01779 -0.00600 0.01226 0.00000 0.00000 16 5ZZ 0.03741 -0.01059 -0.05582 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03293 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03293 20 2 Cl 1S 0.05718 -0.06291 0.01754 0.00000 0.00000 21 2S -0.25631 0.28257 -0.08079 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 24 2PZ -0.05188 -0.02663 0.20299 0.00000 0.00000 25 3S 0.51033 -0.58780 0.17702 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 28 3PZ 0.12661 0.06056 -0.51941 0.00000 0.00000 29 4S 0.17698 -0.25724 0.13210 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24639 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24639 32 4PZ 0.01694 0.00721 -0.18266 0.00000 0.00000 33 5XX -0.01779 0.00600 0.01226 0.00000 0.00000 34 5YY -0.01779 0.00600 0.01226 0.00000 0.00000 35 5ZZ 0.03741 0.01059 -0.05582 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03293 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03293 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31355 -0.31355 -0.14184 0.31747 0.36772 1 1 Cl 1S 0.00000 0.00000 -0.01854 -0.05115 -0.02784 2 2S 0.00000 0.00000 0.08421 0.07778 0.05008 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 -0.21623 0.03456 0.18612 6 3S 0.00000 0.00000 -0.19634 -0.98593 -0.52542 7 3PX 0.55874 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55874 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57528 -0.11201 -0.69602 10 4S 0.00000 0.00000 -0.31232 1.12759 0.29469 11 4PX 0.30873 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30873 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56213 0.16910 0.96243 14 5XX 0.00000 0.00000 -0.01896 -0.03305 -0.01994 15 5YY 0.00000 0.00000 -0.01896 -0.03305 -0.01994 16 5ZZ 0.00000 0.00000 0.05380 -0.16014 -0.05515 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01227 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01227 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01854 -0.05115 0.02784 21 2S 0.00000 0.00000 -0.08421 0.07778 -0.05008 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 -0.21623 -0.03456 0.18612 25 3S 0.00000 0.00000 0.19634 -0.98593 0.52542 26 3PX -0.55874 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55874 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57528 0.11201 -0.69602 29 4S 0.00000 0.00000 0.31232 1.12759 -0.29469 30 4PX -0.30873 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30873 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.56213 -0.16910 0.96243 33 5XX 0.00000 0.00000 0.01896 -0.03305 0.01994 34 5YY 0.00000 0.00000 0.01896 -0.03305 0.01994 35 5ZZ 0.00000 0.00000 -0.05380 -0.16014 0.05515 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01227 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01227 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40556 0.40556 0.40801 0.45496 0.45496 1 1 Cl 1S 0.00000 0.00000 0.00103 0.00000 0.00000 2 2S 0.00000 0.00000 0.02104 0.00000 0.00000 3 2PX -0.21625 0.00000 0.00000 0.20217 0.00000 4 2PY 0.00000 -0.21625 0.00000 0.00000 0.20217 5 2PZ 0.00000 0.00000 0.15282 0.00000 0.00000 6 3S 0.00000 0.00000 0.05063 0.00000 0.00000 7 3PX 0.82411 0.00000 0.00000 -0.80194 0.00000 8 3PY 0.00000 0.82411 0.00000 0.00000 -0.80194 9 3PZ 0.00000 0.00000 -0.67420 0.00000 0.00000 10 4S 0.00000 0.00000 0.03663 0.00000 0.00000 11 4PX -0.75781 0.00000 0.00000 1.06577 0.00000 12 4PY 0.00000 -0.75781 0.00000 0.00000 1.06577 13 4PZ 0.00000 0.00000 0.78293 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.12876 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.12876 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.38126 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.04192 0.00000 0.00000 0.11475 0.00000 19 5YZ 0.00000 0.04192 0.00000 0.00000 0.11475 20 2 Cl 1S 0.00000 0.00000 0.00103 0.00000 0.00000 21 2S 0.00000 0.00000 0.02104 0.00000 0.00000 22 2PX -0.21625 0.00000 0.00000 -0.20217 0.00000 23 2PY 0.00000 -0.21625 0.00000 0.00000 -0.20217 24 2PZ 0.00000 0.00000 -0.15282 0.00000 0.00000 25 3S 0.00000 0.00000 0.05063 0.00000 0.00000 26 3PX 0.82411 0.00000 0.00000 0.80194 0.00000 27 3PY 0.00000 0.82411 0.00000 0.00000 0.80194 28 3PZ 0.00000 0.00000 0.67420 0.00000 0.00000 29 4S 0.00000 0.00000 0.03663 0.00000 0.00000 30 4PX -0.75781 0.00000 0.00000 -1.06577 0.00000 31 4PY 0.00000 -0.75781 0.00000 0.00000 -1.06577 32 4PZ 0.00000 0.00000 -0.78293 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.12876 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.12876 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.38126 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.04192 0.00000 0.00000 0.11475 0.00000 38 5YZ 0.00000 -0.04192 0.00000 0.00000 0.11475 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)-- Eigenvalues -- 0.50915 0.71392 0.71392 0.75470 0.81783 1 1 Cl 1S -0.04221 0.00000 0.00000 -0.01759 0.00000 2 2S -0.00564 0.00000 0.00000 0.04083 0.00000 3 2PX 0.00000 0.00577 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00577 0.00000 0.00000 5 2PZ -0.10016 0.00000 0.00000 -0.13704 0.00000 6 3S -1.02833 0.00000 0.00000 -0.35216 0.00000 7 3PX 0.00000 -0.04380 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.04380 0.00000 0.00000 9 3PZ 0.40900 0.00000 0.00000 0.54489 0.00000 10 4S 2.42399 0.00000 0.00000 0.12853 0.00000 11 4PX 0.00000 0.11016 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.11016 0.00000 0.00000 13 4PZ -1.50752 0.00000 0.00000 -0.46624 0.00000 14 5XX 0.00951 0.00000 0.00000 -0.27365 0.00000 15 5YY 0.00951 0.00000 0.00000 -0.27365 0.00000 16 5ZZ -0.24407 0.00000 0.00000 0.59155 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.70577 18 5XZ 0.00000 0.69370 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.69370 0.00000 0.00000 20 2 Cl 1S 0.04221 0.00000 0.00000 -0.01759 0.00000 21 2S 0.00564 0.00000 0.00000 0.04083 0.00000 22 2PX 0.00000 0.00577 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00577 0.00000 0.00000 24 2PZ -0.10016 0.00000 0.00000 0.13704 0.00000 25 3S 1.02833 0.00000 0.00000 -0.35216 0.00000 26 3PX 0.00000 -0.04380 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.04380 0.00000 0.00000 28 3PZ 0.40900 0.00000 0.00000 -0.54489 0.00000 29 4S -2.42399 0.00000 0.00000 0.12853 0.00000 30 4PX 0.00000 0.11016 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.11016 0.00000 0.00000 32 4PZ -1.50752 0.00000 0.00000 0.46624 0.00000 33 5XX -0.00951 0.00000 0.00000 -0.27365 0.00000 34 5YY -0.00951 0.00000 0.00000 -0.27365 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 2.39479 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05193 25 3S -0.15833 0.00000 0.00000 0.00000 1.28646 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 -0.05470 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43579 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 -0.00680 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01718 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01718 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 1.13700 27 3PY 0.00000 1.13700 28 3PZ 0.00000 0.00000 0.58076 29 4S 0.00000 0.00000 0.00000 0.23033 30 4PX 0.37065 0.00000 0.00000 0.00000 0.31217 31 4PY 0.00000 0.37065 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12133 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00344 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00344 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00395 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 0.31217 32 4PZ 0.00000 0.06761 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 0.00990 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 0.00247 38 5YZ 0.00000 0.00000 0.00247 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98821 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50368 7 3PX 1.36916 8 3PY 1.36916 9 3PZ 0.78665 10 4S 0.53142 11 4PX 0.63190 12 4PY 0.63190 13 4PZ 0.23164 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02174 17 5XY 0.00000 18 5XZ 0.00594 19 5YZ 0.00594 20 2 Cl 1S 1.99866 21 2S 1.98821 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50368 26 3PX 1.36916 27 3PY 1.36916 28 3PZ 0.78665 29 4S 0.53142 30 4PX 0.63190 31 4PY 0.63190 32 4PZ 0.23164 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02174 36 5XY 0.00000 37 5XZ 0.00594 38 5YZ 0.00594 Condensed to atoms (all electrons): 1 2 1 Cl 16.963140 0.036860 2 Cl 0.036860 16.963140 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.7899 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= -25.3566 YY= -25.3566 ZZ= -22.3809 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9919 YY= -0.9919 ZZ= 1.9838 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= -27.7013 YYYY= -27.7013 ZZZZ= -155.9148 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2338 XXZZ= -35.4617 YYZZ= -35.4617 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.492975967039D+01 E-N=-2.336856632939D+03 KE= 9.176471565242D+02 Symmetry AG KE= 3.690126940912D+02 Symmetry B1G KE= 2.583145806292D-35 Symmetry B2G KE= 4.631653583437D+01 Symmetry B3G KE= 4.631653583437D+01 Symmetry AU KE= 7.079220790140D-35 Symmetry B1U KE= 3.649882496466D+02 Symmetry B2U KE= 4.550657055880D+01 Symmetry B3U KE= 4.550657055880D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602946 136.907347 2 (SGG)--O -101.602945 136.907295 3 (SGU)--O -9.518272 21.549322 4 (SGG)--O -9.518259 21.549927 5 (SGU)--O -7.285893 20.531970 6 (SGG)--O -7.285893 20.544532 7 (PIG)--O -7.270433 20.556177 8 (PIG)--O -7.270433 20.556177 9 (PIU)--O -7.270410 20.559717 10 (PIU)--O -7.270410 20.559717 11 (SGG)--O -0.933304 2.934975 12 (SGU)--O -0.777388 3.505485 13 (SGG)--O -0.473993 2.569617 14 (PIU)--O -0.407023 2.193568 15 (PIU)--O -0.407023 2.193568 16 (PIG)--O -0.313550 2.602091 17 (PIG)--O -0.313550 2.602091 18 (SGU)--V -0.141838 3.042325 19 (SGG)--V 0.317472 2.231369 20 (SGU)--V 0.367716 2.675920 21 (PIU)--V 0.405558 2.777315 22 (PIU)--V 0.405558 2.777315 23 (SGG)--V 0.408011 2.077828 24 (PIG)--V 0.454964 2.583630 25 (PIG)--V 0.454964 2.583630 26 (SGU)--V 0.509154 2.276419 27 (PIU)--V 0.713916 2.496551 28 (PIU)--V 0.713916 2.496551 29 (SGG)--V 0.754696 3.133704 30 (DLTG)--V 0.817831 2.609252 31 (DLTG)--V 0.817833 2.609252 32 (DLTU)--V 0.842586 2.640867 33 (DLTU)--V 0.842588 2.640867 34 (PIG)--V 0.938504 2.784607 35 (PIG)--V 0.938504 2.784607 36 (SGU)--V 1.256649 3.070064 37 (SGG)--V 4.118039 15.014720 38 (SGU)--V 4.214019 14.943650 Total kinetic energy from orbitals= 9.176471565242D+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 -100.78553 2 Cl 1 S Cor( 2S) 1.99994 -10.20191 3 Cl 1 S Val( 3S) 1.94183 -0.94106 4 Cl 1 S Ryd( 4S) 0.00256 0.46464 5 Cl 1 S Ryd( 5S) 0.00000 4.14131 6 Cl 1 px Cor( 2p) 2.00000 -7.26957 7 Cl 1 px Val( 3p) 1.99682 -0.35952 8 Cl 1 px Ryd( 4p) 0.00082 0.44130 9 Cl 1 py Cor( 2p) 2.00000 -7.26957 10 Cl 1 py Val( 3p) 1.99682 -0.35952 11 Cl 1 py Ryd( 4p) 0.00082 0.44130 12 Cl 1 pz Cor( 2p) 1.99999 -7.28443 13 Cl 1 pz Val( 3p) 1.04424 -0.34203 14 Cl 1 pz Ryd( 4p) 0.00329 0.46881 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81355 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81355 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83021 19 Cl 1 dz2 Ryd( 3d) 0.00816 0.88272 20 Cl 2 S Cor( 1S) 2.00000 -100.78553 21 Cl 2 S Cor( 2S) 1.99994 -10.20191 22 Cl 2 S Val( 3S) 1.94183 -0.94106 23 Cl 2 S Ryd( 4S) 0.00256 0.46464 24 Cl 2 S Ryd( 5S) 0.00000 4.14131 25 Cl 2 px Cor( 2p) 2.00000 -7.26957 26 Cl 2 px Val( 3p) 1.99682 -0.35952 27 Cl 2 px Ryd( 4p) 0.00082 0.44130 28 Cl 2 py Cor( 2p) 2.00000 -7.26957 29 Cl 2 py Val( 3p) 1.99682 -0.35952 30 Cl 2 py Ryd( 4p) 0.00082 0.44130 31 Cl 2 pz Cor( 2p) 1.99999 -7.28443 32 Cl 2 pz Val( 3p) 1.04424 -0.34203 33 Cl 2 pz Ryd( 4p) 0.00329 0.46881 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81355 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81355 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83021 38 Cl 2 dz2 Ryd( 3d) 0.00816 0.88272 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97971 0.02038 17.00000 Cl 2 0.00000 9.99992 6.97971 0.02038 17.00000 ======================================================================= * Total * 0.00000 19.99983 13.95941 0.04075 34.00000 Natural Population -------------------------------------------------------- Core 19.99983 ( 99.9992% of 20) Valence 13.95941 ( 99.7101% of 14) Natural Minimal Basis 33.95925 ( 99.8801% of 34) Natural Rydberg Basis 0.04075 ( 0.1199% 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 33.99031 0.00969 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99983 ( 99.999% of 20) Valence Lewis 13.99048 ( 99.932% of 14) ================== ============================ Total Lewis 33.99031 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00969 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00969 ( 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( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) 0.0000 0.0000 -0.2380 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9642 -0.0571 0.0000 0.0000 0.0000 0.0000 -0.0894 ( 50.00%) 0.7071*Cl 2 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) 0.0000 0.0000 -0.2380 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9642 0.0571 0.0000 0.0000 0.0000 0.0000 -0.0894 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( 94.27%)p 0.06( 5.73%)d 0.00( 0.00%) 0.0000 0.0000 0.9709 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2394 -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( 94.27%)p 0.06( 5.73%)d 0.00( 0.00%) 0.0000 0.0000 0.9709 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2394 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( 18.30%)d 4.47( 81.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.30%)d 4.47( 81.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4277 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.61( 4.61%)d99.99( 94.57%) 0.0000 0.0000 0.0257 0.0767 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0991 -0.1904 0.0000 0.0000 0.0000 0.0000 -0.9725 21. (0.00003) RY*( 4)Cl 1 s( 32.82%)p 1.92( 62.98%)d 0.13( 4.21%) 22. (0.00000) RY*( 5)Cl 1 s( 66.40%)p 0.50( 33.38%)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( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 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( 81.73%)d 0.22( 18.27%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.30%)d 4.47( 81.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.30%)d 4.47( 81.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4277 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.61( 4.61%)d99.99( 94.57%) 0.0000 0.0000 0.0257 0.0767 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0991 0.1904 0.0000 0.0000 0.0000 0.0000 -0.9725 31. (0.00003) RY*( 4)Cl 2 s( 32.82%)p 1.92( 62.98%)d 0.13( 4.21%) 32. (0.00000) RY*( 5)Cl 2 s( 66.40%)p 0.50( 33.38%)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( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 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( 81.73%)d 0.22( 18.27%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.91%)p15.79( 93.29%)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 -0.63030 2. CR ( 1)Cl 1 2.00000 -100.78553 3. CR ( 2)Cl 1 1.99994 -10.20189 4. CR ( 3)Cl 1 2.00000 -7.26957 5. CR ( 4)Cl 1 2.00000 -7.26957 6. CR ( 5)Cl 1 1.99999 -7.28443 7. CR ( 1)Cl 2 2.00000 -100.78553 8. CR ( 2)Cl 2 1.99994 -10.20189 9. CR ( 3)Cl 2 2.00000 -7.26957 10. CR ( 4)Cl 2 2.00000 -7.26957 11. CR ( 5)Cl 2 1.99999 -7.28443 12. LP ( 1)Cl 1 1.99988 -0.91200 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 -0.91200 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 0.71765 19. RY*( 2)Cl 1 0.00232 0.71765 20. RY*( 3)Cl 1 0.00016 0.78232 21. RY*( 4)Cl 1 0.00003 0.63837 22. RY*( 5)Cl 1 0.00000 0.38329 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14345 25. RY*( 8)Cl 1 0.00000 0.53756 26. RY*( 9)Cl 1 0.00000 0.83021 27. RY*( 10)Cl 1 0.00000 0.53756 28. RY*( 1)Cl 2 0.00232 0.71765 29. RY*( 2)Cl 2 0.00232 0.71765 30. RY*( 3)Cl 2 0.00016 0.78232 31. RY*( 4)Cl 2 0.00003 0.63837 32. RY*( 5)Cl 2 0.00000 0.38329 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14345 35. RY*( 8)Cl 2 0.00000 0.53756 36. RY*( 9)Cl 2 0.00000 0.83021 37. RY*( 10)Cl 2 0.00000 0.53756 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09185 ------------------------------- Total Lewis 33.99031 ( 99.9715%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00969 ( 0.0285%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-125|FOpt|RB3LYP|6-31G(d,p)|Cl2|VM3717|08-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,0.,0.,1.02050382 89|Cl,0.,0.,-1.0205038289||Version=EM64W-G09RevD.01|State=1-SGG|HF=-92 0.3498787|RMSD=4.739e-009|RMSF=1.176e-004|Dipole=0.,0.,0.|Quadrupole=- 0.7374486,-0.7374486,1.4748972,0.,0.,0.|PG=D*H [C*(Cl1.Cl1)]||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 10:41:05 2018. 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:\Computational lab\1styearlab\Vladimir_Minko_Cl2optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,1.0205038289 Cl,0,0.,0.,-1.0205038289 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.041 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 0.000000 0.000000 1.020504 2 17 0 0.000000 0.000000 -1.020504 --------------------------------------------------------------------- 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 1.020504 2 17 0 0.000000 0.000000 -1.020504 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9386749 6.9386749 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 74.9297596704 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:\Computational lab\1styearlab\Vladimir_Minko_Cl2optimisation.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) = -920.349878749 A.U. after 1 cycles NFock= 1 Conv=0.13D-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= 3.96D+01 6.12D+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= 8.48D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.53D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.46D-03 3.09D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.11D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.65D-08 5.48D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.05D-11 1.69D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.14D-14 7.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.11D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.41 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 -- -101.60295-101.60294 -9.51827 -9.51826 -7.28589 Alpha occ. eigenvalues -- -7.28589 -7.27043 -7.27043 -7.27041 -7.27041 Alpha occ. eigenvalues -- -0.93330 -0.77739 -0.47399 -0.40702 -0.40702 Alpha occ. eigenvalues -- -0.31355 -0.31355 Alpha virt. eigenvalues -- -0.14184 0.31747 0.36772 0.40556 0.40556 Alpha virt. eigenvalues -- 0.40801 0.45496 0.45496 0.50915 0.71392 Alpha virt. eigenvalues -- 0.71392 0.75470 0.81783 0.81783 0.84259 Alpha virt. eigenvalues -- 0.84259 0.93850 0.93850 1.25665 4.11804 Alpha virt. eigenvalues -- 4.21402 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60295-101.60294 -9.51827 -9.51826 -7.28589 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00140 2 2S 0.01072 0.01072 0.72292 0.72279 0.00507 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 -0.00456 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05249 -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 0.02148 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 0.00285 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 0.00140 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00507 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 -0.00456 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05249 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 0.02148 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 0.00285 -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 -- -7.28589 -7.27043 -7.27043 -7.27041 -7.27041 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00505 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70085 0.70092 0.00000 4 2PY 0.00000 0.70085 0.00000 0.00000 0.70092 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 0.01960 0.00000 8 3PY 0.00000 0.01991 0.00000 0.00000 0.01960 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 -0.00477 0.00000 12 4PY 0.00000 -0.00618 0.00000 0.00000 -0.00477 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 0.00071 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 -0.00029 0.00000 19 5YZ 0.00000 -0.00027 0.00000 0.00000 -0.00029 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00505 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.70085 0.70092 0.00000 23 2PY 0.00000 -0.70085 0.00000 0.00000 0.70092 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 0.01960 0.00000 27 3PY 0.00000 -0.01991 0.00000 0.00000 0.01960 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 -0.00477 0.00000 31 4PY 0.00000 0.00618 0.00000 0.00000 -0.00477 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 0.00071 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 0.00029 0.00000 38 5YZ 0.00000 -0.00027 0.00000 0.00000 0.00029 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93330 -0.77739 -0.47399 -0.40702 -0.40702 1 1 Cl 1S 0.05718 0.06291 0.01754 0.00000 0.00000 2 2S -0.25631 -0.28257 -0.08079 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 5 2PZ 0.05188 -0.02663 -0.20299 0.00000 0.00000 6 3S 0.51033 0.58780 0.17702 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 9 3PZ -0.12661 0.06056 0.51941 0.00000 0.00000 10 4S 0.17698 0.25724 0.13210 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24639 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24639 13 4PZ -0.01694 0.00721 0.18266 0.00000 0.00000 14 5XX -0.01779 -0.00600 0.01226 0.00000 0.00000 15 5YY -0.01779 -0.00600 0.01226 0.00000 0.00000 16 5ZZ 0.03741 -0.01059 -0.05582 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03293 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03293 20 2 Cl 1S 0.05718 -0.06291 0.01754 0.00000 0.00000 21 2S -0.25631 0.28257 -0.08079 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 24 2PZ -0.05188 -0.02663 0.20299 0.00000 0.00000 25 3S 0.51033 -0.58780 0.17702 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 28 3PZ 0.12661 0.06056 -0.51941 0.00000 0.00000 29 4S 0.17698 -0.25724 0.13210 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24639 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24639 32 4PZ 0.01694 0.00721 -0.18266 0.00000 0.00000 33 5XX -0.01779 0.00600 0.01226 0.00000 0.00000 34 5YY -0.01779 0.00600 0.01226 0.00000 0.00000 35 5ZZ 0.03741 0.01059 -0.05582 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03293 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03293 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31355 -0.31355 -0.14184 0.31747 0.36772 1 1 Cl 1S 0.00000 0.00000 -0.01854 -0.05115 -0.02784 2 2S 0.00000 0.00000 0.08421 0.07778 0.05008 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 -0.21623 0.03456 0.18612 6 3S 0.00000 0.00000 -0.19634 -0.98593 -0.52542 7 3PX 0.55874 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55874 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57528 -0.11201 -0.69602 10 4S 0.00000 0.00000 -0.31232 1.12759 0.29469 11 4PX 0.30873 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30873 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56213 0.16910 0.96243 14 5XX 0.00000 0.00000 -0.01896 -0.03305 -0.01994 15 5YY 0.00000 0.00000 -0.01896 -0.03305 -0.01994 16 5ZZ 0.00000 0.00000 0.05380 -0.16014 -0.05515 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01227 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01227 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01854 -0.05115 0.02784 21 2S 0.00000 0.00000 -0.08421 0.07778 -0.05008 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 -0.21623 -0.03456 0.18612 25 3S 0.00000 0.00000 0.19634 -0.98593 0.52542 26 3PX -0.55874 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55874 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57528 0.11201 -0.69602 29 4S 0.00000 0.00000 0.31232 1.12759 -0.29469 30 4PX -0.30873 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30873 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.56213 -0.16910 0.96243 33 5XX 0.00000 0.00000 0.01896 -0.03305 0.01994 34 5YY 0.00000 0.00000 0.01896 -0.03305 0.01994 35 5ZZ 0.00000 0.00000 -0.05380 -0.16014 0.05515 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01227 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01227 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40556 0.40556 0.40801 0.45496 0.45496 1 1 Cl 1S 0.00000 0.00000 0.00103 0.00000 0.00000 2 2S 0.00000 0.00000 0.02104 0.00000 0.00000 3 2PX -0.21625 0.00000 0.00000 0.20217 0.00000 4 2PY 0.00000 -0.21625 0.00000 0.00000 0.20217 5 2PZ 0.00000 0.00000 0.15282 0.00000 0.00000 6 3S 0.00000 0.00000 0.05063 0.00000 0.00000 7 3PX 0.82411 0.00000 0.00000 -0.80194 0.00000 8 3PY 0.00000 0.82411 0.00000 0.00000 -0.80194 9 3PZ 0.00000 0.00000 -0.67420 0.00000 0.00000 10 4S 0.00000 0.00000 0.03663 0.00000 0.00000 11 4PX -0.75781 0.00000 0.00000 1.06577 0.00000 12 4PY 0.00000 -0.75781 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0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00699 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00990 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00247 19 5YZ 0.00000 0.00000 0.00000 0.00247 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 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 -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00938 0.00000 0.00000 0.00000 0.00000 29 4S 0.00066 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00699 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 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 2.39479 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05193 25 3S -0.15833 0.00000 0.00000 0.00000 1.28646 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 -0.05470 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43579 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 -0.00680 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01718 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01718 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 1.13700 27 3PY 0.00000 1.13700 28 3PZ 0.00000 0.00000 0.58076 29 4S 0.00000 0.00000 0.00000 0.23033 30 4PX 0.37065 0.00000 0.00000 0.00000 0.31217 31 4PY 0.00000 0.37065 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12133 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00344 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00344 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00395 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 0.31217 32 4PZ 0.00000 0.06761 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 0.00990 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 0.00247 38 5YZ 0.00000 0.00000 0.00247 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98821 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50368 7 3PX 1.36916 8 3PY 1.36916 9 3PZ 0.78665 10 4S 0.53142 11 4PX 0.63190 12 4PY 0.63190 13 4PZ 0.23164 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02174 17 5XY 0.00000 18 5XZ 0.00594 19 5YZ 0.00594 20 2 Cl 1S 1.99866 21 2S 1.98821 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50368 26 3PX 1.36916 27 3PY 1.36916 28 3PZ 0.78665 29 4S 0.53142 30 4PX 0.63190 31 4PY 0.63190 32 4PZ 0.23164 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02174 36 5XY 0.00000 37 5XZ 0.00594 38 5YZ 0.00594 Condensed to atoms (all electrons): 1 2 1 Cl 16.963140 0.036860 2 Cl 0.036860 16.963140 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): = 180.7899 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= -25.3566 YY= -25.3566 ZZ= -22.3809 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9919 YY= -0.9919 ZZ= 1.9838 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= -27.7013 YYYY= -27.7013 ZZZZ= -155.9148 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2338 XXZZ= -35.4617 YYZZ= -35.4617 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.492975967039D+01 E-N=-2.336856632959D+03 KE= 9.176471565354D+02 Symmetry AG KE= 3.690126941024D+02 Symmetry B1G KE= 2.583145884076D-35 Symmetry B2G KE= 4.631653583037D+01 Symmetry B3G KE= 4.631653583037D+01 Symmetry AU KE= 7.079220623029D-35 Symmetry B1U KE= 3.649882496469D+02 Symmetry B2U KE= 4.550657056271D+01 Symmetry B3U KE= 4.550657056271D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602946 136.907347 2 (SGG)--O -101.602945 136.907295 3 (SGU)--O -9.518272 21.549322 4 (SGG)--O -9.518259 21.549927 5 (SGU)--O -7.285893 20.531970 6 (SGG)--O -7.285893 20.544532 7 (PIG)--O -7.270433 20.556177 8 (PIG)--O -7.270433 20.556177 9 (PIU)--O -7.270410 20.559717 10 (PIU)--O -7.270410 20.559717 11 (SGG)--O -0.933304 2.934975 12 (SGU)--O -0.777388 3.505485 13 (SGG)--O -0.473993 2.569617 14 (PIU)--O -0.407023 2.193568 15 (PIU)--O -0.407023 2.193568 16 (PIG)--O -0.313550 2.602091 17 (PIG)--O -0.313550 2.602091 18 (SGU)--V -0.141838 3.042325 19 (SGG)--V 0.317472 2.231369 20 (SGU)--V 0.367716 2.675920 21 (PIU)--V 0.405558 2.777315 22 (PIU)--V 0.405558 2.777315 23 (SGG)--V 0.408011 2.077828 24 (PIG)--V 0.454964 2.583630 25 (PIG)--V 0.454964 2.583630 26 (SGU)--V 0.509154 2.276419 27 (PIU)--V 0.713916 2.496551 28 (PIU)--V 0.713916 2.496551 29 (SGG)--V 0.754696 3.133704 30 (DLTG)--V 0.817831 2.609252 31 (DLTG)--V 0.817833 2.609252 32 (DLTU)--V 0.842586 2.640867 33 (DLTU)--V 0.842588 2.640867 34 (PIG)--V 0.938504 2.784607 35 (PIG)--V 0.938504 2.784607 36 (SGU)--V 1.256649 3.070064 37 (SGG)--V 4.118039 15.014720 38 (SGU)--V 4.214019 14.943650 Total kinetic energy from orbitals= 9.176471565354D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.835 Approx polarizability: 13.738 0.000 13.738 0.000 0.000 58.290 ******************************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 -100.78553 2 Cl 1 S Cor( 2S) 1.99994 -10.20191 3 Cl 1 S Val( 3S) 1.94183 -0.94106 4 Cl 1 S Ryd( 4S) 0.00256 0.46464 5 Cl 1 S Ryd( 5S) 0.00000 4.14131 6 Cl 1 px Cor( 2p) 2.00000 -7.26957 7 Cl 1 px Val( 3p) 1.99682 -0.35952 8 Cl 1 px Ryd( 4p) 0.00082 0.44130 9 Cl 1 py Cor( 2p) 2.00000 -7.26957 10 Cl 1 py Val( 3p) 1.99682 -0.35952 11 Cl 1 py Ryd( 4p) 0.00082 0.44130 12 Cl 1 pz Cor( 2p) 1.99999 -7.28443 13 Cl 1 pz Val( 3p) 1.04424 -0.34203 14 Cl 1 pz Ryd( 4p) 0.00329 0.46881 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81355 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81355 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83021 19 Cl 1 dz2 Ryd( 3d) 0.00816 0.88272 20 Cl 2 S Cor( 1S) 2.00000 -100.78553 21 Cl 2 S Cor( 2S) 1.99994 -10.20191 22 Cl 2 S Val( 3S) 1.94183 -0.94106 23 Cl 2 S Ryd( 4S) 0.00256 0.46464 24 Cl 2 S Ryd( 5S) 0.00000 4.14131 25 Cl 2 px Cor( 2p) 2.00000 -7.26957 26 Cl 2 px Val( 3p) 1.99682 -0.35952 27 Cl 2 px Ryd( 4p) 0.00082 0.44130 28 Cl 2 py Cor( 2p) 2.00000 -7.26957 29 Cl 2 py Val( 3p) 1.99682 -0.35952 30 Cl 2 py Ryd( 4p) 0.00082 0.44130 31 Cl 2 pz Cor( 2p) 1.99999 -7.28443 32 Cl 2 pz Val( 3p) 1.04424 -0.34203 33 Cl 2 pz Ryd( 4p) 0.00329 0.46881 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81355 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81355 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83021 38 Cl 2 dz2 Ryd( 3d) 0.00816 0.88272 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97971 0.02038 17.00000 Cl 2 0.00000 9.99992 6.97971 0.02038 17.00000 ======================================================================= * Total * 0.00000 19.99983 13.95941 0.04075 34.00000 Natural Population -------------------------------------------------------- Core 19.99983 ( 99.9992% of 20) Valence 13.95941 ( 99.7101% of 14) Natural Minimal Basis 33.95925 ( 99.8801% of 34) Natural Rydberg Basis 0.04075 ( 0.1199% 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 33.99031 0.00969 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99983 ( 99.999% of 20) Valence Lewis 13.99048 ( 99.932% of 14) ================== ============================ Total Lewis 33.99031 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00969 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00969 ( 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( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) 0.0000 0.0000 -0.2380 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9642 -0.0571 0.0000 0.0000 0.0000 0.0000 -0.0894 ( 50.00%) 0.7071*Cl 2 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) 0.0000 0.0000 -0.2380 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9642 0.0571 0.0000 0.0000 0.0000 0.0000 -0.0894 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( 94.27%)p 0.06( 5.73%)d 0.00( 0.00%) 0.0000 0.0000 0.9709 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2394 -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( 94.27%)p 0.06( 5.73%)d 0.00( 0.00%) 0.0000 0.0000 0.9709 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2394 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( 18.30%)d 4.47( 81.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.30%)d 4.47( 81.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4277 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.61( 4.61%)d99.99( 94.57%) 0.0000 0.0000 0.0257 0.0767 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0991 -0.1904 0.0000 0.0000 0.0000 0.0000 -0.9725 21. (0.00003) RY*( 4)Cl 1 s( 32.82%)p 1.92( 62.98%)d 0.13( 4.21%) 22. (0.00000) RY*( 5)Cl 1 s( 66.40%)p 0.50( 33.38%)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( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 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( 81.73%)d 0.22( 18.27%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.30%)d 4.47( 81.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.30%)d 4.47( 81.70%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4277 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.61( 4.61%)d99.99( 94.57%) 0.0000 0.0000 0.0257 0.0767 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0991 0.1904 0.0000 0.0000 0.0000 0.0000 -0.9725 31. (0.00003) RY*( 4)Cl 2 s( 32.82%)p 1.92( 62.98%)d 0.13( 4.21%) 32. (0.00000) RY*( 5)Cl 2 s( 66.40%)p 0.50( 33.38%)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( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 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( 81.73%)d 0.22( 18.27%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.91%)p15.79( 93.29%)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 -0.63030 2. CR ( 1)Cl 1 2.00000 -100.78553 3. CR ( 2)Cl 1 1.99994 -10.20189 4. CR ( 3)Cl 1 2.00000 -7.26957 5. CR ( 4)Cl 1 2.00000 -7.26957 6. CR ( 5)Cl 1 1.99999 -7.28443 7. CR ( 1)Cl 2 2.00000 -100.78553 8. CR ( 2)Cl 2 1.99994 -10.20189 9. CR ( 3)Cl 2 2.00000 -7.26957 10. CR ( 4)Cl 2 2.00000 -7.26957 11. CR ( 5)Cl 2 1.99999 -7.28443 12. LP ( 1)Cl 1 1.99988 -0.91200 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 -0.91200 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 0.71765 19. RY*( 2)Cl 1 0.00232 0.71765 20. RY*( 3)Cl 1 0.00016 0.78232 21. RY*( 4)Cl 1 0.00003 0.63837 22. RY*( 5)Cl 1 0.00000 0.38329 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14345 25. RY*( 8)Cl 1 0.00000 0.53756 26. RY*( 9)Cl 1 0.00000 0.83021 27. RY*( 10)Cl 1 0.00000 0.53756 28. RY*( 1)Cl 2 0.00232 0.71765 29. RY*( 2)Cl 2 0.00232 0.71765 30. RY*( 3)Cl 2 0.00016 0.78232 31. RY*( 4)Cl 2 0.00003 0.63837 32. RY*( 5)Cl 2 0.00000 0.38329 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14345 35. RY*( 8)Cl 2 0.00000 0.53756 36. RY*( 9)Cl 2 0.00000 0.83021 37. RY*( 10)Cl 2 0.00000 0.53756 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09185 ------------------------------- Total Lewis 33.99031 ( 99.9715%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00969 ( 0.0285%) ------------------------------- 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 --- -0.0064 -0.0064 -0.0061 3.3409 3.3409 521.2600 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 -- 521.2600 Red. masses -- 34.9689 Frc consts -- 5.5981 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 260.09883 260.09883 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33300 Rotational constant (GHZ): 6.938675 Zero-point vibrational energy 3117.8 (Joules/Mol) 0.74518 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 749.98 (Kelvin) Zero-point correction= 0.001188 (Hartree/Particle) Thermal correction to Energy= 0.003757 Thermal correction to Enthalpy= 0.004701 Thermal correction to Gibbs Free Energy= -0.020660 Sum of electronic and zero-point Energies= -920.348691 Sum of electronic and thermal Energies= -920.346122 Sum of electronic and thermal Enthalpies= -920.345178 Sum of electronic and thermal Free Energies= -920.370539 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.171 53.376 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.117 Vibrational 0.876 1.203 0.607 Vibration 1 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.318319D+10 9.502863 21.881150 Total V=0 0.111965D+11 10.049082 23.138865 Vib (Bot) 0.309303D+00 -0.509616 -1.173434 Vib (Bot) 1 0.309303D+00 -0.509616 -1.173434 Vib (V=0) 0.108794D+01 0.036603 0.084282 Vib (V=0) 1 0.108794D+01 0.036603 0.084282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447668D+03 2.650956 6.104052 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000203603 2 17 0.000000000 0.000000000 -0.000203603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203603 RMS 0.000117550 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000203603 RMS 0.000203603 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 0.17978 ITU= 0 Eigenvalues --- 0.17978 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080079 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.47D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85695 0.00020 0.00000 0.00113 0.00113 3.85808 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000204 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-1.152882D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.041 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-125|Freq|RB3LYP|6-31G(d,p)|Cl2|VM3717|08-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|Cl,0.,0.,1.0205038289|Cl,0.,0.,-1 .0205038289||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498787|RMSD =1.300e-010|RMSF=1.176e-004|ZeroPoint=0.0011875|Thermal=0.0037568|Dipo le=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.|Polar=10.7028322,0.,10.7028322,0.,0.,33.8352754|PG=D*H [C*(Cl1 .Cl1)]|NImag=0||0.00000739,0.,0.00000739,0.,0.,0.17978424,-0.00000739, 0.,0.,0.00000739,0.,-0.00000739,0.,0.,0.00000739,0.,0.,-0.17978424,0., 0.,0.17978424||0.,0.,-0.00020360,0.,0.,0.00020360|||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 10:41:34 2018.