Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1680. 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 03-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mp3915\Desktop\1styearlab\mp_cl2_optf_pop.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; ---------------- Cl2 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 0.76621 Cl 0. 0. -0.76621 Add virtual bond connecting atoms Cl2 and Cl1 Dist= 2.90D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5324 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 0.766215 2 17 0 0.000000 0.000000 -0.766215 --------------------------------------------------------------------- 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 0.766215 2 17 0 0.000000 0.000000 -0.766215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.3084900 12.3084900 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 99.7972234877 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= 1.64D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (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=1164811. 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) = -920.137723684 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0009 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.57597-101.57596 -9.51056 -9.50943 -7.27833 Alpha occ. eigenvalues -- -7.27443 -7.26001 -7.26001 -7.25972 -7.25972 Alpha occ. eigenvalues -- -1.13596 -0.70875 -0.50762 -0.50384 -0.50384 Alpha occ. eigenvalues -- -0.25347 -0.25347 Alpha virt. eigenvalues -- 0.05959 0.19418 0.34898 0.35609 0.35609 Alpha virt. eigenvalues -- 0.42718 0.47323 0.47323 0.58669 0.58669 Alpha virt. eigenvalues -- 0.64398 0.73182 0.73182 0.89510 0.89510 Alpha virt. eigenvalues -- 0.98057 1.20904 1.20904 1.72209 4.16553 Alpha virt. eigenvalues -- 4.32996 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -101.57597-101.57596 -9.51056 -9.50943 -7.27833 1 1 Cl 1S 0.70427 0.70427 -0.20117 -0.20120 -0.00314 2 2S 0.01078 0.01071 0.72210 0.72278 0.01171 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 -0.00007 -0.00003 -0.00967 -0.00909 0.69951 6 3S -0.01483 -0.01511 0.05359 0.05474 -0.00107 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00001 -0.00007 -0.00098 -0.00352 0.02112 10 4S 0.00103 0.00151 -0.00752 -0.01760 -0.00114 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 -0.00003 -0.00016 0.00075 0.00525 -0.00634 14 5XX 0.00540 0.00535 -0.01262 -0.01204 0.00102 15 5YY 0.00540 0.00535 -0.01262 -0.01204 0.00102 16 5ZZ 0.00529 0.00560 -0.01162 -0.00985 -0.00119 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 -0.70427 -0.20117 0.20120 -0.00314 21 2S 0.01078 -0.01071 0.72210 -0.72278 0.01171 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 -0.00003 0.00967 -0.00909 -0.69951 25 3S -0.01483 0.01511 0.05359 -0.05474 -0.00107 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00001 -0.00007 0.00098 -0.00352 -0.02112 29 4S 0.00103 -0.00151 -0.00752 0.01760 -0.00114 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 0.00003 -0.00016 -0.00075 0.00525 0.00634 33 5XX 0.00540 -0.00535 -0.01262 0.01204 0.00102 34 5YY 0.00540 -0.00535 -0.01262 0.01204 0.00102 35 5ZZ 0.00529 -0.00560 -0.01162 0.00985 -0.00119 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 -- -7.27443 -7.26001 -7.26001 -7.25972 -7.25972 1 1 Cl 1S -0.00279 0.00000 0.00000 0.00000 0.00000 2 2S 0.00993 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70072 0.00000 0.70057 0.00000 4 2PY 0.00000 0.00000 0.70072 0.00000 0.70057 5 2PZ 0.69979 0.00000 0.00000 0.00000 0.00000 6 3S -0.00111 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01995 0.00000 0.02109 0.00000 8 3PY 0.00000 0.00000 0.01995 0.00000 0.02109 9 3PZ 0.02670 0.00000 0.00000 0.00000 0.00000 10 4S 0.00186 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00485 0.00000 -0.00691 0.00000 12 4PY 0.00000 0.00000 -0.00485 0.00000 -0.00691 13 4PZ -0.00619 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00077 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00077 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00548 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00043 0.00000 -0.00151 0.00000 19 5YZ 0.00000 0.00000 -0.00043 0.00000 -0.00151 20 2 Cl 1S 0.00279 0.00000 0.00000 0.00000 0.00000 21 2S -0.00993 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.70072 0.00000 -0.70057 0.00000 23 2PY 0.00000 0.00000 0.70072 0.00000 -0.70057 24 2PZ 0.69979 0.00000 0.00000 0.00000 0.00000 25 3S 0.00111 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.01995 0.00000 -0.02109 0.00000 27 3PY 0.00000 0.00000 0.01995 0.00000 -0.02109 28 3PZ 0.02670 0.00000 0.00000 0.00000 0.00000 29 4S -0.00186 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 -0.00485 0.00000 0.00691 0.00000 31 4PY 0.00000 0.00000 -0.00485 0.00000 0.00691 32 4PZ -0.00619 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00077 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00077 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00548 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00043 0.00000 -0.00151 0.00000 38 5YZ 0.00000 0.00000 0.00043 0.00000 -0.00151 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -1.13596 -0.70875 -0.50762 -0.50384 -0.50384 1 1 Cl 1S 0.05627 0.06011 0.02271 0.00000 0.00000 2 2S -0.25080 -0.27062 -0.10988 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.20359 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.20359 5 2PZ 0.11046 -0.06455 -0.20887 0.00000 0.00000 6 3S 0.48407 0.56509 0.20152 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.51450 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.51450 9 3PZ -0.23316 0.14382 0.51556 0.00000 0.00000 10 4S 0.09262 0.33100 0.24124 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.18028 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.18028 13 4PZ 0.00645 0.00157 0.11748 0.00000 0.00000 14 5XX -0.03091 0.00341 0.02353 0.00000 0.00000 15 5YY -0.03091 0.00341 0.02353 0.00000 0.00000 16 5ZZ 0.05914 -0.02417 -0.06426 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.08543 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.08543 20 2 Cl 1S 0.05627 -0.06011 0.02271 0.00000 0.00000 21 2S -0.25080 0.27062 -0.10988 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.20359 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.20359 24 2PZ -0.11046 -0.06455 0.20887 0.00000 0.00000 25 3S 0.48407 -0.56509 0.20152 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.51450 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.51450 28 3PZ 0.23316 0.14382 -0.51556 0.00000 0.00000 29 4S 0.09262 -0.33100 0.24124 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.18028 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.18028 32 4PZ -0.00645 0.00157 -0.11748 0.00000 0.00000 33 5XX -0.03091 -0.00341 0.02353 0.00000 0.00000 34 5YY -0.03091 -0.00341 0.02353 0.00000 0.00000 35 5ZZ 0.05914 0.02417 -0.06426 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.08543 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.08543 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.25347 -0.25347 0.05959 0.19418 0.34898 1 1 Cl 1S 0.00000 0.00000 0.02829 0.02681 -0.03996 2 2S 0.00000 0.00000 -0.13443 0.00054 0.07406 3 2PX 0.00000 -0.21441 0.00000 0.00000 0.00000 4 2PY -0.21441 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.14569 0.04253 0.12597 6 3S 0.00000 0.00000 0.29775 0.63322 -0.74118 7 3PX 0.00000 0.56934 0.00000 0.00000 0.00000 8 3PY 0.56934 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.41807 -0.25054 -0.48462 10 4S 0.00000 0.00000 1.71299 -0.53774 0.93149 11 4PX 0.00000 0.40354 0.00000 0.00000 0.00000 12 4PY 0.40354 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -1.44467 0.62829 0.65301 14 5XX 0.00000 0.00000 0.05335 -0.07119 -0.07949 15 5YY 0.00000 0.00000 0.05335 -0.07119 -0.07949 16 5ZZ 0.00000 0.00000 -0.13580 0.28723 0.01508 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.03327 0.00000 0.00000 0.00000 19 5YZ 0.03327 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.02829 0.02681 -0.03996 21 2S 0.00000 0.00000 0.13443 0.00054 0.07406 22 2PX 0.00000 0.21441 0.00000 0.00000 0.00000 23 2PY 0.21441 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.14569 -0.04253 -0.12597 25 3S 0.00000 0.00000 -0.29775 0.63322 -0.74118 26 3PX 0.00000 -0.56934 0.00000 0.00000 0.00000 27 3PY -0.56934 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.41807 0.25054 0.48462 29 4S 0.00000 0.00000 -1.71299 -0.53774 0.93149 30 4PX 0.00000 -0.40354 0.00000 0.00000 0.00000 31 4PY -0.40354 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -1.44467 -0.62829 -0.65301 33 5XX 0.00000 0.00000 -0.05335 -0.07119 -0.07949 34 5YY 0.00000 0.00000 -0.05335 -0.07119 -0.07949 35 5ZZ 0.00000 0.00000 0.13580 0.28723 0.01508 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.03327 0.00000 0.00000 0.00000 38 5YZ 0.03327 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.35609 0.35609 0.42718 0.47323 0.47323 1 1 Cl 1S 0.00000 0.00000 0.02421 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01357 0.00000 0.00000 3 2PX 0.16545 0.00000 0.00000 0.00000 0.21362 4 2PY 0.00000 0.16545 0.00000 0.21362 0.00000 5 2PZ 0.00000 0.00000 -0.20556 0.00000 0.00000 6 3S 0.00000 0.00000 0.52677 0.00000 0.00000 7 3PX -0.66775 0.00000 0.00000 0.00000 -0.83851 8 3PY 0.00000 -0.66775 0.00000 -0.83851 0.00000 9 3PZ 0.00000 0.00000 0.76783 0.00000 0.00000 10 4S 0.00000 0.00000 -0.69487 0.00000 0.00000 11 4PX 0.70313 0.00000 0.00000 0.00000 1.25331 12 4PY 0.00000 0.70313 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0.00004 34 5YY 0.00000 0.00000 -0.00214 0.00004 0.00013 35 5ZZ 0.00000 0.00000 0.00583 -0.00068 -0.00068 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00778 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00778 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01707 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01682 19 5YZ 0.00000 0.00000 0.00000 0.01682 20 2 Cl 1S 0.00002 0.00000 0.00000 0.00000 2.16052 21 2S -0.00132 0.00000 0.00000 0.00000 -0.16485 22 2PX 0.00000 0.00000 -0.00047 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00047 0.00000 24 2PZ -0.00192 0.00000 0.00000 0.00000 0.00000 25 3S 0.01575 0.00000 0.00000 0.00000 0.00051 26 3PX 0.00000 0.00000 0.01845 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.01845 0.00000 28 3PZ 0.03358 0.00000 0.00000 0.00000 0.00000 29 4S -0.00129 0.00000 0.00000 0.00000 0.00255 30 4PX 0.00000 0.00000 0.00778 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00778 0.00000 32 4PZ 0.00583 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00068 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00068 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00607 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 0.00282 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00282 0.00000 21 22 23 24 25 21 2S 2.38502 22 2PX 0.00000 2.13846 23 2PY 0.00000 0.00000 2.13846 24 2PZ 0.00000 0.00000 0.00000 2.07837 25 3S -0.14679 0.00000 0.00000 0.00000 1.20117 26 3PX 0.00000 -0.12891 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12891 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.07109 0.00000 29 4S -0.08049 0.00000 0.00000 0.00000 0.46099 30 4PX 0.00000 -0.01877 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01877 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00468 0.00000 33 5XX -0.00412 0.00000 0.00000 0.00000 -0.01422 34 5YY -0.00412 0.00000 0.00000 0.00000 -0.01422 35 5ZZ -0.00512 0.00000 0.00000 0.00000 0.00102 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 1.17940 27 3PY 0.00000 1.17940 28 3PZ 0.00000 0.00000 0.68403 29 4S 0.00000 0.00000 0.00000 0.35343 30 4PX 0.40240 0.00000 0.00000 0.00000 0.39084 31 4PY 0.00000 0.40240 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.07363 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00519 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00519 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.02162 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 0.39084 32 4PZ 0.00000 0.02790 33 5XX 0.00000 0.00000 0.00377 34 5YY 0.00000 0.00000 0.00126 0.00377 35 5ZZ 0.00000 0.00000 -0.00207 -0.00207 0.01707 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 0.01682 38 5YZ 0.00000 0.00000 0.01682 Gross orbital populations: 1 1 1 Cl 1S 1.99864 2 2S 1.98735 3 2PX 1.99288 4 2PY 1.99288 5 2PZ 1.98805 6 3S 1.44127 7 3PX 1.38877 8 3PY 1.38877 9 3PZ 0.95416 10 4S 0.55855 11 4PX 0.57295 12 4PY 0.57295 13 4PZ 0.06755 14 5XX -0.01911 15 5YY -0.01911 16 5ZZ 0.04265 17 5XY 0.00000 18 5XZ 0.04540 19 5YZ 0.04540 20 2 Cl 1S 1.99864 21 2S 1.98735 22 2PX 1.99288 23 2PY 1.99288 24 2PZ 1.98805 25 3S 1.44127 26 3PX 1.38877 27 3PY 1.38877 28 3PZ 0.95416 29 4S 0.55855 30 4PX 0.57295 31 4PY 0.57295 32 4PZ 0.06755 33 5XX -0.01911 34 5YY -0.01911 35 5ZZ 0.04265 36 5XY 0.00000 37 5XZ 0.04540 38 5YZ 0.04540 Condensed to atoms (all electrons): 1 2 1 Cl 17.415069 -0.415069 2 Cl -0.415069 17.415069 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): = 125.3649 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= -24.2934 YY= -24.2934 ZZ= -24.1571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0454 YY= -0.0454 ZZ= 0.0908 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= -25.4604 YYYY= -25.4604 ZZZZ= -102.0793 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.4868 XXZZ= -24.5257 YYZZ= -24.5257 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.979722348768D+01 E-N=-2.387480944120D+03 KE= 9.193369329738D+02 Symmetry AG KE= 3.702907251840D+02 Symmetry B1G KE= 2.012814299813D-34 Symmetry B2G KE= 4.637835262820D+01 Symmetry B3G KE= 4.637835262820D+01 Symmetry AU KE= 5.702448613946D-34 Symmetry B1U KE= 3.647684029572D+02 Symmetry B2U KE= 4.576054978806D+01 Symmetry B3U KE= 4.576054978806D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -101.575967 136.904040 2 (SGU)--O -101.575960 136.904851 3 (SGG)--O -9.510562 21.519087 4 (SGU)--O -9.509429 21.536375 5 (SGG)--O -7.278329 20.485256 6 (SGU)--O -7.274425 20.518215 7 (PIU)--O -7.260009 20.548264 8 (PIU)--O -7.260009 20.548264 9 (PIG)--O -7.259721 20.543633 10 (PIG)--O -7.259721 20.543633 11 (SGG)--O -1.135959 3.340093 12 (SGU)--O -0.708750 3.424760 13 (SGG)--O -0.507625 2.896887 14 (PIU)--O -0.503841 2.332011 15 (PIU)--O -0.503841 2.332011 16 (PIG)--O -0.253474 2.645543 17 (PIG)--O -0.253474 2.645543 18 (SGU)--V 0.059590 2.354474 19 (SGG)--V 0.194185 1.344560 20 (SGG)--V 0.348984 2.325823 21 (PIU)--V 0.356090 2.073121 22 (PIU)--V 0.356090 2.073121 23 (SGU)--V 0.427180 3.033108 24 (PIG)--V 0.473234 2.776339 25 (PIG)--V 0.473234 2.776339 26 (PIU)--V 0.586692 2.833357 27 (PIU)--V 0.586692 2.833357 28 (SGU)--V 0.643979 3.083528 29 (DLTG)--V 0.731822 2.527596 30 (DLTG)--V 0.731822 2.527596 31 (DLTU)--V 0.895097 2.731173 32 (DLTU)--V 0.895097 2.731173 33 (SGG)--V 0.980566 3.131034 34 (PIG)--V 1.209043 3.194686 35 (PIG)--V 1.209043 3.194686 36 (SGU)--V 1.722090 5.417430 37 (SGG)--V 4.165526 15.323772 38 (SGU)--V 4.329957 14.736532 Total kinetic energy from orbitals= 9.193369329738D+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: Cl2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.20310 2 Cl 1 S Cor( 2S) 1.99957 -10.60742 3 Cl 1 S Val( 3S) 1.79513 -0.98522 4 Cl 1 S Ryd( 4S) 0.02025 0.46926 5 Cl 1 S Ryd( 5S) 0.00000 4.14243 6 Cl 1 px Cor( 2p) 1.99995 -7.25344 7 Cl 1 px Val( 3p) 1.96863 -0.37064 8 Cl 1 px Ryd( 4p) 0.01152 0.43517 9 Cl 1 py Cor( 2p) 1.99995 -7.25344 10 Cl 1 py Val( 3p) 1.96863 -0.37064 11 Cl 1 py Ryd( 4p) 0.01152 0.43517 12 Cl 1 pz Cor( 2p) 1.99983 -7.26598 13 Cl 1 pz Val( 3p) 1.14518 -0.34985 14 Cl 1 pz Ryd( 4p) 0.01592 0.52713 15 Cl 1 dxy Ryd( 3d) 0.00000 0.81346 16 Cl 1 dxz Ryd( 3d) 0.01989 0.86292 17 Cl 1 dyz Ryd( 3d) 0.01989 0.86292 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.81346 19 Cl 1 dz2 Ryd( 3d) 0.02412 1.17026 20 Cl 2 S Cor( 1S) 2.00000 -100.20310 21 Cl 2 S Cor( 2S) 1.99957 -10.60742 22 Cl 2 S Val( 3S) 1.79513 -0.98522 23 Cl 2 S Ryd( 4S) 0.02025 0.46926 24 Cl 2 S Ryd( 5S) 0.00000 4.14243 25 Cl 2 px Cor( 2p) 1.99995 -7.25344 26 Cl 2 px Val( 3p) 1.96863 -0.37064 27 Cl 2 px Ryd( 4p) 0.01152 0.43517 28 Cl 2 py Cor( 2p) 1.99995 -7.25344 29 Cl 2 py Val( 3p) 1.96863 -0.37064 30 Cl 2 py Ryd( 4p) 0.01152 0.43517 31 Cl 2 pz Cor( 2p) 1.99983 -7.26598 32 Cl 2 pz Val( 3p) 1.14518 -0.34985 33 Cl 2 pz Ryd( 4p) 0.01592 0.52713 34 Cl 2 dxy Ryd( 3d) 0.00000 0.81346 35 Cl 2 dxz Ryd( 3d) 0.01989 0.86292 36 Cl 2 dyz Ryd( 3d) 0.01989 0.86292 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.81346 38 Cl 2 dz2 Ryd( 3d) 0.02412 1.17026 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99930 6.87757 0.12313 17.00000 Cl 2 0.00000 9.99930 6.87757 0.12313 17.00000 ======================================================================= * Total * 0.00000 19.99861 13.75514 0.24625 34.00000 Natural Population -------------------------------------------------------- Core 19.99861 ( 99.9930% of 20) Valence 13.75514 ( 98.2510% of 14) Natural Minimal Basis 33.75375 ( 99.2757% of 34) Natural Rydberg Basis 0.24625 ( 0.7243% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.80)3p( 5.08)4S( 0.02)3d( 0.06)4p( 0.04) Cl 2 [core]3S( 1.80)3p( 5.08)4S( 0.02)3d( 0.06)4p( 0.04) 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 33.89386 0.10614 10 1 0 6 0 0 0.21 2(2) 1.90 33.89386 0.10614 10 1 0 6 0 0 0.21 3(1) 1.80 33.89386 0.10614 10 1 0 6 0 0 0.21 4(2) 1.80 33.89386 0.10614 10 1 0 6 0 0 0.21 5(1) 1.70 33.89386 0.10614 10 1 0 6 0 0 0.21 6(2) 1.70 33.89386 0.10614 10 1 0 6 0 0 0.21 7(1) 1.60 33.89386 0.10614 10 1 0 6 0 0 0.21 8(2) 1.60 33.89386 0.10614 10 1 0 6 0 0 0.21 9(1) 1.50 33.89386 0.10614 10 1 0 6 0 0 0.21 10(2) 1.50 33.89386 0.10614 10 1 0 6 0 0 0.21 11(1) 1.90 33.89386 0.10614 10 1 0 6 0 0 0.21 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99860 ( 99.993% of 20) Valence Lewis 13.89525 ( 99.252% of 14) ================== ============================ Total Lewis 33.89386 ( 99.688% of 34) ----------------------------------------------------- Valence non-Lewis 0.00004 ( 0.000% of 34) Rydberg non-Lewis 0.10610 ( 0.312% of 34) ================== ============================ Total non-Lewis 0.10614 ( 0.312% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 21.29%)p 3.59( 76.47%)d 0.11( 2.24%) 0.0000 0.0000 -0.4424 0.1310 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8660 -0.1216 0.0000 0.0000 0.0000 0.0000 -0.1497 ( 50.00%) 0.7071*Cl 2 s( 21.29%)p 3.59( 76.47%)d 0.11( 2.24%) 0.0000 0.0000 -0.4424 0.1310 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8660 0.1216 0.0000 0.0000 0.0000 0.0000 -0.1497 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. (1.99957) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99995) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 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. (1.99995) 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99983) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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. (1.99957) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99995) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 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. (1.99995) 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99983) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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. (1.99889) LP ( 1)Cl 1 s( 80.12%)p 0.25( 19.81%)d 0.00( 0.07%) 0.0000 -0.0001 0.8945 0.0324 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4446 -0.0213 0.0000 0.0000 0.0000 0.0000 -0.0259 13. (1.97437) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9985 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0000 0.0000 0.0000 14. (1.97437) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9985 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0000 0.0000 15. (1.99889) LP ( 1)Cl 2 s( 80.12%)p 0.25( 19.81%)d 0.00( 0.07%) 0.0000 -0.0001 0.8945 0.0324 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4446 0.0213 0.0000 0.0000 0.0000 0.0000 -0.0259 16. (1.97437) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9985 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 0.0000 0.0000 0.0000 17. (1.97437) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.9985 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 0.0000 0.0000 18. (0.02567) RY*( 1)Cl 1 s( 0.00%)p 1.00( 37.34%)d 1.68( 62.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.6108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7916 0.0000 0.0000 0.0000 19. (0.02567) RY*( 2)Cl 1 s( 0.00%)p 1.00( 37.34%)d 1.68( 62.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0156 0.6108 0.0000 0.0000 0.0000 0.0000 0.0000 0.7916 0.0000 0.0000 20. (0.00153) RY*( 3)Cl 1 s( 62.38%)p 0.26( 16.01%)d 0.35( 21.61%) 0.0000 0.0000 0.0579 0.7872 -0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2170 -0.3361 0.0000 0.0000 0.0000 0.0000 -0.4649 21. (0.00016) RY*( 4)Cl 1 s( 35.85%)p 0.93( 33.17%)d 0.86( 30.98%) 0.0000 0.0000 -0.0278 0.5918 -0.0866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0728 0.5713 0.0000 0.0000 0.0000 0.0000 0.5566 22. (0.00000) RY*( 5)Cl 1 s( 99.71%)p 0.00( 0.16%)d 0.00( 0.13%) 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( 0.00%)p 1.00( 62.86%)d 0.59( 37.14%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 62.86%)d 0.59( 37.14%) 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( 0.66%)p82.60( 54.37%)d68.32( 44.97%) 28. (0.02567) RY*( 1)Cl 2 s( 0.00%)p 1.00( 37.34%)d 1.68( 62.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7916 0.0000 0.0000 0.0000 29. (0.02567) RY*( 2)Cl 2 s( 0.00%)p 1.00( 37.34%)d 1.68( 62.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0156 -0.6108 0.0000 0.0000 0.0000 0.0000 0.0000 0.7916 0.0000 0.0000 30. (0.00153) RY*( 3)Cl 2 s( 62.38%)p 0.26( 16.01%)d 0.35( 21.61%) 0.0000 0.0000 0.0579 0.7872 -0.0267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2170 0.3361 0.0000 0.0000 0.0000 0.0000 -0.4649 31. (0.00016) RY*( 4)Cl 2 s( 35.85%)p 0.93( 33.17%)d 0.86( 30.98%) 0.0000 0.0000 -0.0278 0.5918 -0.0866 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0728 -0.5713 0.0000 0.0000 0.0000 0.0000 0.5566 32. (0.00000) RY*( 5)Cl 2 s( 99.71%)p 0.00( 0.16%)d 0.00( 0.13%) 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( 0.00%)p 1.00( 62.86%)d 0.59( 37.14%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 62.86%)d 0.59( 37.14%) 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( 0.66%)p82.60( 54.37%)d68.32( 44.97%) 38. (0.00004) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 21.29%)p 3.59( 76.47%)d 0.11( 2.24%) ( 50.00%) -0.7071*Cl 2 s( 21.29%)p 3.59( 76.47%)d 0.11( 2.24%) 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 3.08 11.04 0.165 8. CR ( 2)Cl 2 / 20. RY*( 3)Cl 1 3.08 11.04 0.165 12. LP ( 1)Cl 1 / 30. RY*( 3)Cl 2 2.06 1.33 0.047 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 16.24 0.99 0.113 13. LP ( 2)Cl 1 / 34. RY*( 7)Cl 2 0.81 1.06 0.026 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 16.24 0.99 0.113 14. LP ( 3)Cl 1 / 35. RY*( 8)Cl 2 0.81 1.06 0.026 15. LP ( 1)Cl 2 / 20. RY*( 3)Cl 1 2.06 1.33 0.047 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 16.24 0.99 0.113 16. LP ( 2)Cl 2 / 24. RY*( 7)Cl 1 0.81 1.06 0.026 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 16.24 0.99 0.113 17. LP ( 3)Cl 2 / 25. RY*( 8)Cl 1 0.81 1.06 0.026 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 -1.11930 2. CR ( 1)Cl 1 2.00000 -100.20309 3. CR ( 2)Cl 1 1.99957 -10.60778 30(v) 4. CR ( 3)Cl 1 1.99995 -7.25334 5. CR ( 4)Cl 1 1.99995 -7.25334 6. CR ( 5)Cl 1 1.99983 -7.26596 7. CR ( 1)Cl 2 2.00000 -100.20309 8. CR ( 2)Cl 2 1.99957 -10.60778 20(v) 9. CR ( 3)Cl 2 1.99995 -7.25334 10. CR ( 4)Cl 2 1.99995 -7.25334 11. CR ( 5)Cl 2 1.99983 -7.26596 12. LP ( 1)Cl 1 1.99889 -0.89761 30(v) 13. LP ( 2)Cl 1 1.97437 -0.37223 28(v),34(v) 14. LP ( 3)Cl 1 1.97437 -0.37223 29(v),35(v) 15. LP ( 1)Cl 2 1.99889 -0.89761 20(v) 16. LP ( 2)Cl 2 1.97437 -0.37223 18(v),24(v) 17. LP ( 3)Cl 2 1.97437 -0.37223 19(v),25(v) 18. RY*( 1)Cl 1 0.02567 0.61514 19. RY*( 2)Cl 1 0.02567 0.61514 20. RY*( 3)Cl 1 0.00153 0.42762 21. RY*( 4)Cl 1 0.00016 0.66019 22. RY*( 5)Cl 1 0.00000 4.11062 23. RY*( 6)Cl 1 0.00000 0.81346 24. RY*( 7)Cl 1 0.00000 0.68444 25. RY*( 8)Cl 1 0.00000 0.68444 26. RY*( 9)Cl 1 0.00000 0.81346 27. RY*( 10)Cl 1 0.00000 1.05933 28. RY*( 1)Cl 2 0.02567 0.61514 29. RY*( 2)Cl 2 0.02567 0.61514 30. RY*( 3)Cl 2 0.00153 0.42762 31. RY*( 4)Cl 2 0.00016 0.66019 32. RY*( 5)Cl 2 0.00000 4.11062 33. RY*( 6)Cl 2 0.00000 0.81346 34. RY*( 7)Cl 2 0.00000 0.68444 35. RY*( 8)Cl 2 0.00000 0.68444 36. RY*( 9)Cl 2 0.00000 0.81346 37. RY*( 10)Cl 2 0.00000 1.05933 38. BD*( 1)Cl 1 -Cl 2 0.00004 0.34770 ------------------------------- Total Lewis 33.89386 ( 99.6878%) Valence non-Lewis 0.00004 ( 0.0001%) Rydberg non-Lewis 0.10610 ( 0.3121%) ------------------------------- 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 0.674102256 2 17 0.000000000 0.000000000 -0.674102256 ------------------------------------------------------------------- Cartesian Forces: Max 0.674102256 RMS 0.389193119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.674102256 RMS 0.674102256 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 3.05604 ITU= 0 Eigenvalues --- 3.05604 RFO step: Lambda=-1.42087401D-01 EMin= 3.05604170D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.01078019 Iteration 2 RMS(Cart)= 0.00762274 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.45D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89587 0.67410 0.00000 0.21078 0.21078 3.10665 Item Value Threshold Converged? Maximum Force 0.674102 0.000450 NO RMS Force 0.674102 0.000300 NO Maximum Displacement 0.105390 0.001800 NO RMS Displacement 0.149044 0.001200 NO Predicted change in Energy=-7.420005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.821985 2 17 0 0.000000 0.000000 -0.821985 --------------------------------------------------------------------- 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 0.821985 2 17 0 0.000000 0.000000 -0.821985 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.6949371 10.6949371 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 93.0261801595 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= 2.24D-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: "\\icnas2.cc.ic.ac.uk\mp3915\Desktop\1styearlab\mp_cl2_optf_pop.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) (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=1164811. 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) = -920.246521614 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0016 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 0.381992943 2 17 0.000000000 0.000000000 -0.381992943 ------------------------------------------------------------------- Cartesian Forces: Max 0.381992943 RMS 0.220543728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.381992943 RMS 0.381992943 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= -1.09D-01 DEPred=-7.42D-02 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 5.0454D-01 6.3234D-01 Trust test= 1.47D+00 RLast= 2.11D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.38585 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.324 exceeds DXMaxT= 0.505 scaled by 0.762 Quartic linear search produced a step of 4.78734. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80907570 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60907570 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40907570 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20907570 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00907570 Iteration 6 RMS(Cart)= 0.00641749 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.10665 0.38199 1.00908 0.00000 1.00908 4.11573 Item Value Threshold Converged? Maximum Force 0.381993 0.000450 NO RMS Force 0.381993 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-3.200988D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.088975 2 17 0 0.000000 0.000000 -1.088975 --------------------------------------------------------------------- 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 1.088975 2 17 0 0.000000 0.000000 -1.088975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.0935476 6.0935476 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 70.2184394880 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.76D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mp3915\Desktop\1styearlab\mp_cl2_optf_pop.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=1164811. 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) = -920.345099487 A.U. after 12 cycles NFock= 12 Conv=0.32D-09 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.033156738 2 17 0.000000000 0.000000000 0.033156738 ------------------------------------------------------------------- Cartesian Forces: Max 0.033156738 RMS 0.019143052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033156738 RMS 0.033156738 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 The second derivative matrix: R1 R1 0.41142 ITU= 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.41142 RFO step: Lambda= 0.00000000D+00 EMin= 4.11415795D-01 Quartic linear search produced a step of -0.28610. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.08870060 Iteration 2 RMS(Cart)= 0.06272080 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.84D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11573 -0.03316 -0.28870 0.00000 -0.28870 3.82703 Item Value Threshold Converged? Maximum Force 0.033157 0.000450 NO RMS Force 0.033157 0.000300 NO Maximum Displacement 0.144350 0.001800 NO RMS Displacement 0.204142 0.001200 NO Predicted change in Energy=-7.572979D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.012588 2 17 0 0.000000 0.000000 -1.012588 --------------------------------------------------------------------- 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 1.012588 2 17 0 0.000000 0.000000 -1.012588 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.0475862 7.0475862 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.5155287225 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: "\\icnas2.cc.ic.ac.uk\mp3915\Desktop\1styearlab\mp_cl2_optf_pop.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=1164811. 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) = -920.349790072 A.U. after 10 cycles NFock= 10 Conv=0.13D-09 -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 0.005796591 2 17 0.000000000 0.000000000 -0.005796591 ------------------------------------------------------------------- Cartesian Forces: Max 0.005796591 RMS 0.003346663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005796591 RMS 0.005796591 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.69D-03 DEPred=-7.57D-03 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 2.89D-01 DXNew= 8.4853D-01 8.6610D-01 Trust test= 6.19D-01 RLast= 2.89D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.13493 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13493 RFO step: Lambda= 0.00000000D+00 EMin= 1.34926387D-01 Quartic linear search produced a step of -0.10855. Iteration 1 RMS(Cart)= 0.02215876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.59D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82703 0.00580 0.03134 0.00000 0.03134 3.85836 Item Value Threshold Converged? Maximum Force 0.005797 0.000450 NO RMS Force 0.005797 0.000300 NO Maximum Displacement 0.015669 0.001800 NO RMS Displacement 0.022159 0.001200 NO Predicted change in Energy=-1.153987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020879 2 17 0 0.000000 0.000000 -1.020879 --------------------------------------------------------------------- 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 1.020879 2 17 0 0.000000 0.000000 -1.020879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9335716 6.9335716 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 74.9021998748 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: "\\icnas2.cc.ic.ac.uk\mp3915\Desktop\1styearlab\mp_cl2_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. 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) = -920.349878857 A.U. after 7 cycles NFock= 7 Conv=0.15D-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 -0.000051057 2 17 0.000000000 0.000000000 0.000051057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051057 RMS 0.000029478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051057 RMS 0.000051057 Search for a local minimum. Step number 5 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 4 5 DE= -8.88D-05 DEPred=-1.15D-04 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 1.4270D+00 9.4012D-02 Trust test= 7.69D-01 RLast= 3.13D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 0.18660 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.18660 RFO step: Lambda= 0.00000000D+00 EMin= 1.86603952D-01 Quartic linear search produced a step of -0.00909. Iteration 1 RMS(Cart)= 0.00020152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.73D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85836 -0.00005 -0.00028 0.00000 -0.00028 3.85808 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-6.972868D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0418 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020879 2 17 0 0.000000 0.000000 -1.020879 --------------------------------------------------------------------- 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 1.020879 2 17 0 0.000000 0.000000 -1.020879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9335716 6.9335716 ********************************************************************** 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 -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93312 -0.77747 -0.47392 -0.40694 -0.40694 Alpha occ. eigenvalues -- -0.31361 -0.31361 Alpha virt. eigenvalues -- -0.14207 0.31749 0.36767 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40837 0.45496 0.45496 0.50904 0.71415 Alpha virt. eigenvalues -- 0.71415 0.75445 0.81788 0.81788 0.84255 Alpha virt. eigenvalues -- 0.84255 0.93825 0.93825 1.25625 4.11830 Alpha virt. eigenvalues -- 4.21375 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70085 0.00000 0.70092 4 2PY 0.00000 0.70085 0.00000 0.70092 0.00000 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00128 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01991 0.00000 0.01960 8 3PY 0.00000 0.01991 0.00000 0.01960 0.00000 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00618 0.00000 -0.00477 12 4PY 0.00000 -0.00618 0.00000 -0.00477 0.00000 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00027 0.00000 -0.00029 19 5YZ 0.00000 -0.00027 0.00000 -0.00029 0.00000 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00504 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.70085 0.00000 0.70092 23 2PY 0.00000 -0.70085 0.00000 0.70092 0.00000 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00128 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.01991 0.00000 0.01960 27 3PY 0.00000 -0.01991 0.00000 0.01960 0.00000 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00618 0.00000 -0.00477 31 4PY 0.00000 0.00618 0.00000 -0.00477 0.00000 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00027 0.00000 0.00029 38 5YZ 0.00000 -0.00027 0.00000 0.00029 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93312 -0.77747 -0.47392 -0.40694 -0.40694 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28258 -0.08072 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 0.05181 -0.02659 -0.20298 0.00000 0.00000 6 3S 0.51040 0.58782 0.17692 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50551 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50551 9 3PZ -0.12644 0.06047 0.51939 0.00000 0.00000 10 4S 0.17708 0.25717 0.13193 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24645 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24645 13 4PZ -0.01695 0.00721 0.18276 0.00000 0.00000 14 5XX -0.01779 -0.00601 0.01225 0.00000 0.00000 15 5YY -0.01779 -0.00601 0.01225 0.00000 0.00000 16 5ZZ 0.03736 -0.01058 -0.05578 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03287 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03287 20 2 Cl 1S 0.05718 -0.06291 0.01753 0.00000 0.00000 21 2S -0.25634 0.28258 -0.08072 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 -0.05181 -0.02659 0.20298 0.00000 0.00000 25 3S 0.51040 -0.58782 0.17692 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50551 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50551 28 3PZ 0.12644 0.06047 -0.51939 0.00000 0.00000 29 4S 0.17708 -0.25717 0.13193 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24645 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24645 32 4PZ 0.01695 0.00721 -0.18276 0.00000 0.00000 33 5XX -0.01779 0.00601 0.01225 0.00000 0.00000 34 5YY -0.01779 0.00601 0.01225 0.00000 0.00000 35 5ZZ 0.03736 0.01058 -0.05578 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03287 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03287 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31361 -0.31361 -0.14207 0.31749 0.36767 1 1 Cl 1S 0.00000 0.00000 -0.01852 -0.05116 -0.02785 2 2S 0.00000 0.00000 0.08412 0.07784 0.05011 3 2PX -0.21429 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21429 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21625 0.03469 0.18608 6 3S 0.00000 0.00000 -0.19618 -0.98598 -0.52556 7 3PX 0.55873 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55873 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57532 -0.11269 -0.69588 10 4S 0.00000 0.00000 -0.31156 1.12770 0.29516 11 4PX 0.30866 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30866 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56154 0.17008 0.96227 14 5XX 0.00000 0.00000 -0.01892 -0.03324 -0.01999 15 5YY 0.00000 0.00000 -0.01892 -0.03324 -0.01999 16 5ZZ 0.00000 0.00000 0.05374 -0.15952 -0.05505 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01852 -0.05116 0.02785 21 2S 0.00000 0.00000 -0.08412 0.07784 -0.05011 22 2PX 0.21429 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21429 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21625 -0.03469 0.18608 25 3S 0.00000 0.00000 0.19618 -0.98598 0.52556 26 3PX -0.55873 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55873 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57532 0.11269 -0.69588 29 4S 0.00000 0.00000 0.31156 1.12770 -0.29516 30 4PX -0.30866 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30866 0.00000 0.00000 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12 4PY 0.00000 0.31213 13 4PZ 0.00000 0.00000 0.06768 14 5XX 0.00000 0.00000 0.00000 0.00167 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00167 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 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 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01173 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01173 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02389 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02389 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -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 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 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 0.00226 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 0.00935 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 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 0.00698 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 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15835 0.00000 0.00000 0.00000 1.28655 26 3PX 0.00000 -0.12503 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12503 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05468 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43576 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13698 27 3PY 0.00000 1.13698 28 3PZ 0.00000 0.00000 0.58061 29 4S 0.00000 0.00000 0.00000 0.23024 30 4PX 0.37062 0.00000 0.00000 0.00000 0.31213 31 4PY 0.00000 0.37062 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12139 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31213 32 4PZ 0.00000 0.06768 33 5XX 0.00000 0.00000 0.00167 34 5YY 0.00000 0.00000 0.00056 0.00167 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50375 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78642 10 4S 0.53142 11 4PX 0.63193 12 4PY 0.63193 13 4PZ 0.23188 14 5XX -0.02456 15 5YY -0.02456 16 5ZZ 0.02169 17 5XY 0.00000 18 5XZ 0.00592 19 5YZ 0.00592 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50375 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78642 29 4S 0.53142 30 4PX 0.63193 31 4PY 0.63193 32 4PZ 0.23188 33 5XX -0.02456 34 5YY -0.02456 35 5ZZ 0.02169 36 5XY 0.00000 37 5XZ 0.00592 38 5YZ 0.00592 Condensed to atoms (all electrons): 1 2 1 Cl 16.962836 0.037164 2 Cl 0.037164 16.962836 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): = 180.8827 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= -25.3576 YY= -25.3576 ZZ= -22.3786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9930 YY= -0.9930 ZZ= 1.9860 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= -27.7034 YYYY= -27.7034 ZZZZ= -156.0076 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2345 XXZZ= -35.4805 YYZZ= -35.4805 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490219987482D+01 E-N=-2.336800400610D+03 KE= 9.176459640059D+02 Symmetry AG KE= 3.690118367130D+02 Symmetry B1G KE= 2.574810021391D-35 Symmetry B2G KE= 4.631629752126D+01 Symmetry B3G KE= 4.631629752127D+01 Symmetry AU KE= 7.055885839817D-35 Symmetry B1U KE= 3.649882843274D+02 Symmetry B2U KE= 4.550662396152D+01 Symmetry B3U KE= 4.550662396152D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602980 136.907352 2 (SGG)--O -101.602979 136.907294 3 (SGU)--O -9.518293 21.549335 4 (SGG)--O -9.518280 21.549947 5 (SGU)--O -7.285917 20.532003 6 (SGG)--O -7.285916 20.544538 7 (PIG)--O -7.270455 20.556189 8 (PIG)--O -7.270455 20.556189 9 (PIU)--O -7.270432 20.559723 10 (PIU)--O -7.270432 20.559723 11 (SGG)--O -0.933123 2.935106 12 (SGU)--O -0.777466 3.505452 13 (SGG)--O -0.473921 2.569034 14 (PIU)--O -0.406944 2.193589 15 (PIU)--O -0.406944 2.193589 16 (PIG)--O -0.313609 2.601960 17 (PIG)--O -0.313609 2.601960 18 (SGU)--V -0.142069 3.042227 19 (SGG)--V 0.317495 2.231980 20 (SGU)--V 0.367670 2.675409 21 (PIU)--V 0.405530 2.777348 22 (PIU)--V 0.405530 2.777348 23 (SGG)--V 0.408365 2.079168 24 (PIG)--V 0.454964 2.583536 25 (PIG)--V 0.454964 2.583536 26 (SGU)--V 0.509044 2.275769 27 (PIU)--V 0.714152 2.496824 28 (PIU)--V 0.714152 2.496824 29 (SGG)--V 0.754447 3.133031 30 (DLTG)--V 0.817879 2.609305 31 (DLTG)--V 0.817881 2.609305 32 (DLTU)--V 0.842553 2.640814 33 (DLTU)--V 0.842554 2.640814 34 (PIG)--V 0.938245 2.784305 35 (PIG)--V 0.938245 2.784305 36 (SGU)--V 1.256247 3.069206 37 (SGG)--V 4.118298 15.014929 38 (SGU)--V 4.213752 14.943437 Total kinetic energy from orbitals= 9.176459640059D+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: Cl2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78626 2 Cl 1 S Cor( 2S) 1.99994 -10.20132 3 Cl 1 S Val( 3S) 1.94195 -0.94103 4 Cl 1 S Ryd( 4S) 0.00255 0.46453 5 Cl 1 S Ryd( 5S) 0.00000 4.14138 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28446 13 Cl 1 pz Val( 3p) 1.04416 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46888 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83022 16 Cl 1 dxz Ryd( 3d) 0.00235 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00235 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88252 20 Cl 2 S Cor( 1S) 2.00000 -100.78626 21 Cl 2 S Cor( 2S) 1.99994 -10.20132 22 Cl 2 S Val( 3S) 1.94195 -0.94103 23 Cl 2 S Ryd( 4S) 0.00255 0.46453 24 Cl 2 S Ryd( 5S) 0.00000 4.14138 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28446 32 Cl 2 pz Val( 3p) 1.04416 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46888 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83022 35 Cl 2 dxz Ryd( 3d) 0.00235 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00235 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88252 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97977 0.02031 17.00000 Cl 2 0.00000 9.99992 6.97977 0.02031 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95954 0.04062 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95954 ( 99.7110% of 14) Natural Minimal Basis 33.95938 ( 99.8805% of 34) Natural Rydberg Basis 0.04062 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99035 0.00965 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99035 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00965 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00965 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99769) 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. (1.99769) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2391 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99769) 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. (1.99769) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.56( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 21. (0.00003) RY*( 4)Cl 1 s( 32.73%)p 1.93( 63.09%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.76%)d 0.22( 18.24%) 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( 81.76%)d 0.22( 18.24%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.56( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 31. (0.00003) RY*( 4)Cl 2 s( 32.73%)p 1.93( 63.09%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.76%)d 0.22( 18.24%) 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( 81.76%)d 0.22( 18.24%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)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 -0.62988 2. CR ( 1)Cl 1 2.00000 -100.78626 3. CR ( 2)Cl 1 1.99994 -10.20130 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78626 8. CR ( 2)Cl 2 1.99994 -10.20130 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99769 -0.35987 28(v) 14. LP ( 3)Cl 1 1.99769 -0.35987 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99769 -0.35987 18(v) 17. LP ( 3)Cl 2 1.99769 -0.35987 19(v) 18. RY*( 1)Cl 1 0.00232 0.71780 19. RY*( 2)Cl 1 0.00232 0.71780 20. RY*( 3)Cl 1 0.00016 0.78265 21. RY*( 4)Cl 1 0.00003 0.63783 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83022 24. RY*( 7)Cl 1 0.00000 4.14354 25. RY*( 8)Cl 1 0.00000 0.53739 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53739 28. RY*( 1)Cl 2 0.00232 0.71780 29. RY*( 2)Cl 2 0.00232 0.71780 30. RY*( 3)Cl 2 0.00016 0.78265 31. RY*( 4)Cl 2 0.00003 0.63783 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83022 34. RY*( 7)Cl 2 0.00000 4.14354 35. RY*( 8)Cl 2 0.00000 0.53739 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53739 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09223 ------------------------------- Total Lewis 33.99035 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00965 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RB3LYP|6-31G(d,p)|Cl2|MP3915|03-Ma r-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||Cl2 optimisation||0,1|Cl,0.,0.,1.0208793169| Cl,0.,0.,-1.0208793169||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3 498789|RMSD=1.457e-009|RMSF=2.948e-005|Dipole=0.,0.,0.|Quadrupole=-0.7 382868,-0.7382868,1.4765735,0.,0.,0.|PG=D*H [C*(Cl1.Cl1)]||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 15:30:37 2016. 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: "\\icnas2.cc.ic.ac.uk\mp3915\Desktop\1styearlab\mp_cl2_optf_pop.chk" ---------------- Cl2 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,1.0208793169 Cl,0,0.,0.,-1.0208793169 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0418 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 1.020879 2 17 0 0.000000 0.000000 -1.020879 --------------------------------------------------------------------- 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 1.020879 2 17 0 0.000000 0.000000 -1.020879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9335716 6.9335716 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 74.9021998748 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: "\\icnas2.cc.ic.ac.uk\mp3915\Desktop\1styearlab\mp_cl2_optf_pop.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=1164811. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -920.349878857 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139318. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.95D-15 1.67D-08 XBig12= 3.97D+01 6.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.95D-15 1.67D-08 XBig12= 8.50D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.55D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 5.49D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.69D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.15D-14 7.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.35D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93312 -0.77747 -0.47392 -0.40694 -0.40694 Alpha occ. eigenvalues -- -0.31361 -0.31361 Alpha virt. eigenvalues -- -0.14207 0.31749 0.36767 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40837 0.45496 0.45496 0.50904 0.71415 Alpha virt. eigenvalues -- 0.71415 0.75445 0.81788 0.81788 0.84255 Alpha virt. eigenvalues -- 0.84255 0.93825 0.93825 1.25625 4.11830 Alpha virt. eigenvalues -- 4.21375 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28592 -7.27046 -7.27046 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70085 0.00000 0.00000 0.70092 4 2PY 0.00000 0.00000 0.70085 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 0.01991 0.00000 0.00000 0.01960 8 3PY 0.00000 0.00000 0.01991 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 -0.00618 0.00000 0.00000 -0.00477 12 4PY 0.00000 0.00000 -0.00618 -0.00477 0.00000 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00027 0.00000 0.00000 -0.00029 19 5YZ 0.00000 0.00000 -0.00027 -0.00029 0.00000 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00504 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70085 0.00000 0.00000 0.70092 23 2PY 0.00000 0.00000 -0.70085 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 -0.01991 0.00000 0.00000 0.01960 27 3PY 0.00000 0.00000 -0.01991 0.01960 0.00000 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 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-0.04582 0.00000 33 5XX 0.00000 0.00000 -0.01655 -0.00567 0.00000 34 5YY 0.00000 0.00000 -0.01655 -0.00567 0.00000 35 5ZZ 0.00000 0.00000 0.06867 -0.00647 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01957 0.00000 0.00000 0.00000 0.00864 38 5YZ 0.00000 0.01957 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31213 32 4PZ 0.00000 0.06768 33 5XX 0.00000 -0.00492 0.00167 34 5YY 0.00000 -0.00492 0.00167 0.00167 35 5ZZ 0.00000 0.02186 -0.00192 -0.00192 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00864 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.16554 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05191 6 3S 0.00061 -0.15835 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12503 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12503 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05468 10 4S 0.00233 -0.07312 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01751 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01751 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00681 14 5XX 0.00006 -0.00357 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00357 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00565 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00010 0.00000 0.00000 -0.00003 26 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 28 3PZ 0.00000 -0.00011 0.00000 0.00000 -0.00150 29 4S -0.00004 0.00134 0.00000 0.00000 0.00037 30 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00034 0.00000 32 4PZ -0.00006 0.00191 0.00000 0.00000 -0.00211 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 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 6 3S 1.28655 7 3PX 0.00000 1.13698 8 3PY 0.00000 0.00000 1.13698 9 3PZ 0.00000 0.00000 0.00000 0.58061 10 4S 0.43576 0.00000 0.00000 0.00000 0.23024 11 4PX 0.00000 0.37062 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37062 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12139 0.00000 14 5XX -0.01719 0.00000 0.00000 0.00000 -0.00345 15 5YY -0.01719 0.00000 0.00000 0.00000 -0.00345 16 5ZZ 0.00237 0.00000 0.00000 0.00000 -0.00394 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 0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 0.00000 -0.00011 0.00134 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 -0.00150 0.00037 25 3S -0.00529 0.00000 0.00000 0.00151 -0.01282 26 3PX 0.00000 -0.00316 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00316 0.00000 0.00000 28 3PZ 0.00151 0.00000 0.00000 0.08863 -0.01089 29 4S -0.01282 0.00000 0.00000 -0.01089 -0.01208 30 4PX 0.00000 -0.01173 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01173 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00226 0.00000 0.00000 0.00935 0.00067 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00144 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00144 0.00000 0.00000 11 12 13 14 15 11 4PX 0.31213 12 4PY 0.00000 0.31213 13 4PZ 0.00000 0.00000 0.06768 14 5XX 0.00000 0.00000 0.00000 0.00167 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00167 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 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 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01173 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01173 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02389 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02389 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -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 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 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 0.00226 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 0.00935 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 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 0.00698 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 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15835 0.00000 0.00000 0.00000 1.28655 26 3PX 0.00000 -0.12503 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12503 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05468 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43576 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13698 27 3PY 0.00000 1.13698 28 3PZ 0.00000 0.00000 0.58061 29 4S 0.00000 0.00000 0.00000 0.23024 30 4PX 0.37062 0.00000 0.00000 0.00000 0.31213 31 4PY 0.00000 0.37062 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12139 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31213 32 4PZ 0.00000 0.06768 33 5XX 0.00000 0.00000 0.00167 34 5YY 0.00000 0.00000 0.00056 0.00167 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50375 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78642 10 4S 0.53142 11 4PX 0.63193 12 4PY 0.63193 13 4PZ 0.23188 14 5XX -0.02456 15 5YY -0.02456 16 5ZZ 0.02169 17 5XY 0.00000 18 5XZ 0.00592 19 5YZ 0.00592 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50375 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78642 29 4S 0.53142 30 4PX 0.63193 31 4PY 0.63193 32 4PZ 0.23188 33 5XX -0.02456 34 5YY -0.02456 35 5ZZ 0.02169 36 5XY 0.00000 37 5XZ 0.00592 38 5YZ 0.00592 Condensed to atoms (all electrons): 1 2 1 Cl 16.962836 0.037164 2 Cl 0.037164 16.962836 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): = 180.8827 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= -25.3576 YY= -25.3576 ZZ= -22.3786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9930 YY= -0.9930 ZZ= 1.9860 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= -27.7034 YYYY= -27.7034 ZZZZ= -156.0076 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2345 XXZZ= -35.4805 YYZZ= -35.4805 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490219987482D+01 E-N=-2.336800400610D+03 KE= 9.176459640059D+02 Symmetry AG KE= 3.690118367130D+02 Symmetry B1G KE= 2.574810021391D-35 Symmetry B2G KE= 4.631629752126D+01 Symmetry B3G KE= 4.631629752127D+01 Symmetry AU KE= 7.055885839817D-35 Symmetry B1U KE= 3.649882843274D+02 Symmetry B2U KE= 4.550662396152D+01 Symmetry B3U KE= 4.550662396152D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602980 136.907352 2 (SGG)--O -101.602979 136.907294 3 (SGU)--O -9.518293 21.549335 4 (SGG)--O -9.518280 21.549947 5 (SGU)--O -7.285917 20.532003 6 (SGG)--O -7.285916 20.544538 7 (PIG)--O -7.270455 20.556189 8 (PIG)--O -7.270455 20.556189 9 (PIU)--O -7.270432 20.559723 10 (PIU)--O -7.270432 20.559723 11 (SGG)--O -0.933123 2.935106 12 (SGU)--O -0.777466 3.505452 13 (SGG)--O -0.473921 2.569034 14 (PIU)--O -0.406944 2.193589 15 (PIU)--O -0.406944 2.193589 16 (PIG)--O -0.313609 2.601960 17 (PIG)--O -0.313609 2.601960 18 (SGU)--V -0.142069 3.042227 19 (SGG)--V 0.317495 2.231980 20 (SGU)--V 0.367670 2.675409 21 (PIU)--V 0.405530 2.777348 22 (PIU)--V 0.405530 2.777348 23 (SGG)--V 0.408365 2.079168 24 (PIG)--V 0.454964 2.583536 25 (PIG)--V 0.454964 2.583536 26 (SGU)--V 0.509044 2.275769 27 (PIU)--V 0.714152 2.496824 28 (PIU)--V 0.714152 2.496824 29 (SGG)--V 0.754447 3.133031 30 (DLTG)--V 0.817879 2.609305 31 (DLTG)--V 0.817881 2.609305 32 (DLTU)--V 0.842553 2.640814 33 (DLTU)--V 0.842554 2.640814 34 (PIG)--V 0.938245 2.784305 35 (PIG)--V 0.938245 2.784305 36 (SGU)--V 1.256247 3.069206 37 (SGG)--V 4.118298 15.014929 38 (SGU)--V 4.213752 14.943437 Total kinetic energy from orbitals= 9.176459640059D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.865 Approx polarizability: 13.736 0.000 13.736 0.000 0.000 58.372 ******************************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: Cl2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78626 2 Cl 1 S Cor( 2S) 1.99994 -10.20132 3 Cl 1 S Val( 3S) 1.94195 -0.94103 4 Cl 1 S Ryd( 4S) 0.00255 0.46453 5 Cl 1 S Ryd( 5S) 0.00000 4.14138 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28446 13 Cl 1 pz Val( 3p) 1.04416 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46888 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83022 16 Cl 1 dxz Ryd( 3d) 0.00235 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00235 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88252 20 Cl 2 S Cor( 1S) 2.00000 -100.78626 21 Cl 2 S Cor( 2S) 1.99994 -10.20132 22 Cl 2 S Val( 3S) 1.94195 -0.94103 23 Cl 2 S Ryd( 4S) 0.00255 0.46453 24 Cl 2 S Ryd( 5S) 0.00000 4.14138 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28446 32 Cl 2 pz Val( 3p) 1.04416 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46888 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83022 35 Cl 2 dxz Ryd( 3d) 0.00235 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00235 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88252 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97977 0.02031 17.00000 Cl 2 0.00000 9.99992 6.97977 0.02031 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95954 0.04062 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95954 ( 99.7110% of 14) Natural Minimal Basis 33.95938 ( 99.8805% of 34) Natural Rydberg Basis 0.04062 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99035 0.00965 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99035 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00965 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00965 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99769) 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. (1.99769) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2391 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99769) 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. (1.99769) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.56( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 21. (0.00003) RY*( 4)Cl 1 s( 32.73%)p 1.93( 63.09%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.76%)d 0.22( 18.24%) 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( 81.76%)d 0.22( 18.24%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.56( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 31. (0.00003) RY*( 4)Cl 2 s( 32.73%)p 1.93( 63.09%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.76%)d 0.22( 18.24%) 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( 81.76%)d 0.22( 18.24%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)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 -0.62988 2. CR ( 1)Cl 1 2.00000 -100.78626 3. CR ( 2)Cl 1 1.99994 -10.20130 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78626 8. CR ( 2)Cl 2 1.99994 -10.20130 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99769 -0.35987 28(v) 14. LP ( 3)Cl 1 1.99769 -0.35987 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99769 -0.35987 18(v) 17. LP ( 3)Cl 2 1.99769 -0.35987 19(v) 18. RY*( 1)Cl 1 0.00232 0.71780 19. RY*( 2)Cl 1 0.00232 0.71780 20. RY*( 3)Cl 1 0.00016 0.78265 21. RY*( 4)Cl 1 0.00003 0.63783 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83022 24. RY*( 7)Cl 1 0.00000 4.14354 25. RY*( 8)Cl 1 0.00000 0.53739 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53739 28. RY*( 1)Cl 2 0.00232 0.71780 29. RY*( 2)Cl 2 0.00232 0.71780 30. RY*( 3)Cl 2 0.00016 0.78265 31. RY*( 4)Cl 2 0.00003 0.63783 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83022 34. RY*( 7)Cl 2 0.00000 4.14354 35. RY*( 8)Cl 2 0.00000 0.53739 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53739 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09223 ------------------------------- Total Lewis 33.99035 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00965 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0068 0.0068 0.0092 10.5422 10.5422 520.2957 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 520.2957 Red. masses -- 34.9689 Frc consts -- 5.5774 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 260.29027 260.29027 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) 0.33276 Rotational constant (GHZ): 6.933572 Zero-point vibrational energy 3112.1 (Joules/Mol) 0.74380 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.59 (Kelvin) Zero-point correction= 0.001185 (Hartree/Particle) Thermal correction to Energy= 0.003755 Thermal correction to Enthalpy= 0.004699 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348694 Sum of electronic and thermal Energies= -920.346124 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.356 6.173 53.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.119 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319426D+10 9.504371 21.884622 Total V=0 0.112093D+11 10.049579 23.140011 Vib (Bot) 0.310151D+00 -0.508427 -1.170697 Vib (Bot) 1 0.310151D+00 -0.508427 -1.170697 Vib (V=0) 0.108838D+01 0.036781 0.084692 Vib (V=0) 1 0.108838D+01 0.036781 0.084692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447997D+03 2.651276 6.104788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000051057 2 17 0.000000000 0.000000000 0.000051057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051057 RMS 0.000029478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051057 RMS 0.000051057 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 0.17912 ITU= 0 Eigenvalues --- 0.17912 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.73D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85836 -0.00005 0.00000 -0.00029 -0.00029 3.85808 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-7.276875D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0418 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-116|Freq|RB3LYP|6-31G(d,p)|Cl2|MP3915|03-Ma r-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Cl2 optimisation||0,1|Cl,0.,0.,1.0208793169|Cl,0.,0.,-1.02 08793169||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498789|RMSD=0. 000e+000|RMSF=2.948e-005|ZeroPoint=0.0011853|Thermal=0.0037553|Dipole= 0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.|Polar=10.7025427,0.,10.7025427,0.,0.,33.8648835|PG=D*H [C*(Cl1.Cl 1)]|NImag=0||0.00007354,0.,0.00007354,0.,0.,0.17911965,-0.00007354,0., 0.,0.00007354,0.,-0.00007354,0.,0.,0.00007354,0.,0.,-0.17911965,0.,0., 0.17911965||0.,0.,0.00005106,0.,0.,-0.00005106|||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 15:30:45 2016.