Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2696. 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=H:\downloads\1styearlab\CL2_optimisation_Junting.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; ----------------------- Cl_OPTIMISATION_JUNTING ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 1.05 Cl 0. 0. -1.05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1 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 1.050000 2 17 0 0.000000 0.000000 -1.050000 --------------------------------------------------------------------- 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 1.050000 2 17 0 0.000000 0.000000 -1.050000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.5543136 6.5543136 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 72.8248634679 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 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (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) = -920.348886648 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (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 -- -101.60556-101.60556 -9.51990 -9.51988 -7.28770 Alpha occ. eigenvalues -- -7.28767 -7.27212 -7.27212 -7.27209 -7.27209 Alpha occ. eigenvalues -- -0.91995 -0.78330 -0.46824 -0.40121 -0.40121 Alpha occ. eigenvalues -- -0.31795 -0.31795 Alpha virt. eigenvalues -- -0.15916 0.31826 0.36437 0.40322 0.40322 Alpha virt. eigenvalues -- 0.43636 0.45513 0.45513 0.50126 0.73151 Alpha virt. eigenvalues -- 0.73151 0.73691 0.82121 0.82121 0.84019 Alpha virt. eigenvalues -- 0.84019 0.91932 0.91932 1.22591 4.13831 Alpha virt. eigenvalues -- 4.19415 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60556-101.60556 -9.51990 -9.51988 -7.28770 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00130 2 2S 0.01072 0.01072 0.72294 0.72282 0.00469 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00002 -0.00005 -0.00424 -0.00439 0.70039 6 3S -0.01492 -0.01481 0.05231 0.05230 -0.00027 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 -0.00003 0.00008 -0.00092 -0.00042 0.02124 10 4S 0.00106 0.00124 -0.01182 -0.00771 0.00325 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00008 0.00269 0.00030 -0.00749 14 5XX 0.00536 0.00532 -0.01160 -0.01189 0.00018 15 5YY 0.00536 0.00532 -0.01160 -0.01189 0.00018 16 5ZZ 0.00543 0.00525 -0.01090 -0.01186 -0.00122 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 0.00130 21 2S 0.01072 -0.01072 -0.72294 0.72282 -0.00469 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00002 -0.00005 -0.00424 0.00439 0.70039 25 3S -0.01492 0.01481 -0.05231 0.05230 0.00027 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 0.00003 0.00008 -0.00092 0.00042 0.02124 29 4S 0.00106 -0.00124 0.01182 -0.00771 -0.00325 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 -0.00008 0.00269 -0.00030 -0.00749 33 5XX 0.00536 -0.00532 0.01160 -0.01189 -0.00018 34 5YY 0.00536 -0.00532 0.01160 -0.01189 -0.00018 35 5ZZ 0.00543 -0.00525 0.01090 -0.01186 0.00122 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 -- -7.28767 -7.27212 -7.27212 -7.27209 -7.27209 1 1 Cl 1S -0.00129 0.00000 0.00000 0.00000 0.00000 2 2S 0.00465 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70087 0.00000 0.00000 0.70093 4 2PY 0.00000 0.00000 0.70087 0.70093 0.00000 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00103 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01985 0.00000 0.00000 0.01957 8 3PY 0.00000 0.00000 0.01985 0.01957 0.00000 9 3PZ 0.02082 0.00000 0.00000 0.00000 0.00000 10 4S -0.00048 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00613 0.00000 0.00000 -0.00477 12 4PY 0.00000 0.00000 -0.00613 -0.00477 0.00000 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00001 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00001 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00052 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00020 0.00000 0.00000 -0.00030 19 5YZ 0.00000 0.00000 -0.00020 -0.00030 0.00000 20 2 Cl 1S -0.00129 0.00000 0.00000 0.00000 0.00000 21 2S 0.00465 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70087 0.00000 0.00000 0.70093 23 2PY 0.00000 0.00000 -0.70087 0.70093 0.00000 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00103 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01985 0.00000 0.00000 0.01957 27 3PY 0.00000 0.00000 -0.01985 0.01957 0.00000 28 3PZ -0.02082 0.00000 0.00000 0.00000 0.00000 29 4S -0.00048 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00613 0.00000 0.00000 -0.00477 31 4PY 0.00000 0.00000 0.00613 -0.00477 0.00000 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00001 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00001 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00052 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00020 0.00000 0.00000 0.00030 38 5YZ 0.00000 0.00000 -0.00020 0.00030 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.91995 -0.78330 -0.46824 -0.40121 -0.40121 1 1 Cl 1S 0.05757 0.06298 0.01651 0.00000 0.00000 2 2S -0.25841 -0.28278 -0.07535 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19805 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19805 5 2PZ 0.04643 -0.02372 -0.20238 0.00000 0.00000 6 3S 0.51559 0.58859 0.16872 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50613 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50613 9 3PZ -0.11347 0.05409 0.51751 0.00000 0.00000 10 4S 0.18418 0.25206 0.11895 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.25014 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.25014 13 4PZ -0.01772 0.00747 0.19025 0.00000 0.00000 14 5XX -0.01734 -0.00675 0.01186 0.00000 0.00000 15 5YY -0.01734 -0.00675 0.01186 0.00000 0.00000 16 5ZZ 0.03344 -0.00966 -0.05216 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.02901 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.02901 20 2 Cl 1S 0.05757 -0.06298 0.01651 0.00000 0.00000 21 2S -0.25841 0.28278 -0.07535 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19805 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19805 24 2PZ -0.04643 -0.02372 0.20238 0.00000 0.00000 25 3S 0.51559 -0.58859 0.16872 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50613 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50613 28 3PZ 0.11347 0.05409 -0.51751 0.00000 0.00000 29 4S 0.18418 -0.25206 0.11895 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.25014 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.25014 32 4PZ 0.01772 0.00747 -0.19025 0.00000 0.00000 33 5XX -0.01734 0.00675 0.01186 0.00000 0.00000 34 5YY -0.01734 0.00675 0.01186 0.00000 0.00000 35 5ZZ 0.03344 0.00966 -0.05216 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.02901 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.02901 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31795 -0.31795 -0.15916 0.31826 0.36437 1 1 Cl 1S 0.00000 0.00000 -0.01724 -0.05142 -0.02860 2 2S 0.00000 0.00000 0.07770 0.08140 0.05242 3 2PX -0.21396 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21396 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21805 0.04110 0.18245 6 3S 0.00000 0.00000 -0.18417 -0.98699 -0.53731 7 3PX 0.55751 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55751 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57760 -0.14858 -0.68498 10 4S 0.00000 0.00000 -0.25784 1.13141 0.33498 11 4PX 0.30315 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30315 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.51983 0.22268 0.94733 14 5XX 0.00000 0.00000 -0.01645 -0.04467 -0.02395 15 5YY 0.00000 0.00000 -0.01645 -0.04467 -0.02395 16 5ZZ 0.00000 0.00000 0.04876 -0.12071 -0.04775 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01089 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01089 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01724 -0.05142 0.02860 21 2S 0.00000 0.00000 -0.07770 0.08140 -0.05242 22 2PX 0.21396 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21396 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21805 -0.04110 0.18245 25 3S 0.00000 0.00000 0.18417 -0.98699 0.53731 26 3PX -0.55751 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55751 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57760 0.14858 -0.68498 29 4S 0.00000 0.00000 0.25784 1.13141 -0.33498 30 4PX -0.30315 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30315 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.51983 -0.22268 0.94733 33 5XX 0.00000 0.00000 0.01645 -0.04467 0.02395 34 5YY 0.00000 0.00000 0.01645 -0.04467 0.02395 35 5ZZ 0.00000 0.00000 -0.04876 -0.12071 0.04775 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01089 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01089 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40322 0.40322 0.43636 0.45513 0.45513 1 1 Cl 1S 0.00000 0.00000 0.00628 0.00000 0.00000 2 2S 0.00000 0.00000 0.00764 0.00000 0.00000 3 2PX -0.21606 0.00000 0.00000 0.20182 0.00000 4 2PY 0.00000 -0.21606 0.00000 0.00000 0.20182 5 2PZ 0.00000 0.00000 0.16098 0.00000 0.00000 6 3S 0.00000 0.00000 0.14357 0.00000 0.00000 7 3PX 0.82189 0.00000 0.00000 -0.80131 0.00000 8 3PY 0.00000 0.82189 0.00000 0.00000 -0.80131 9 3PZ 0.00000 0.00000 -0.69950 0.00000 0.00000 10 4S 0.00000 0.00000 -0.05474 0.00000 0.00000 11 4PX -0.75910 0.00000 0.00000 1.05216 0.00000 12 4PY 0.00000 -0.75910 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0.00000 34 5YY 0.00000 0.00000 -0.00123 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00648 -0.00003 -0.00003 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00161 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00161 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00850 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00192 19 5YZ 0.00000 0.00000 0.00000 0.00192 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16123 21 2S -0.00002 0.00000 0.00000 0.00000 -0.16559 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00004 0.00000 0.00000 0.00000 0.00000 25 3S 0.00172 0.00000 0.00000 0.00000 0.00062 26 3PX 0.00000 0.00000 0.00103 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00103 0.00000 28 3PZ 0.00732 0.00000 0.00000 0.00000 0.00000 29 4S 0.00075 0.00000 0.00000 0.00000 0.00232 30 4PX 0.00000 0.00000 0.00161 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00161 0.00000 32 4PZ 0.00648 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00003 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00003 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00081 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 0.00004 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00004 0.00000 21 22 23 24 25 21 2S 2.39561 22 2PX 0.00000 2.13504 23 2PY 0.00000 0.00000 2.13504 24 2PZ 0.00000 0.00000 0.00000 2.05023 25 3S -0.15924 0.00000 0.00000 0.00000 1.29331 26 3PX 0.00000 -0.12490 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12490 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05325 0.00000 29 4S -0.07256 0.00000 0.00000 0.00000 0.43331 30 4PX 0.00000 -0.01742 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01742 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00700 0.00000 33 5XX -0.00349 0.00000 0.00000 0.00000 -0.01786 34 5YY -0.00349 0.00000 0.00000 0.00000 -0.01786 35 5ZZ -0.00562 0.00000 0.00000 0.00000 0.00204 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 1.13553 27 3PY 0.00000 1.13553 28 3PZ 0.00000 0.00000 0.56902 29 4S 0.00000 0.00000 0.00000 0.22364 30 4PX 0.36885 0.00000 0.00000 0.00000 0.30906 31 4PY 0.00000 0.36885 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12559 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00395 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00395 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00274 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 0.30906 32 4PZ 0.00000 0.07333 33 5XX 0.00000 0.00000 0.00164 34 5YY 0.00000 0.00000 0.00055 0.00164 35 5ZZ 0.00000 0.00000 -0.00054 -0.00054 0.00850 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 0.00192 38 5YZ 0.00000 0.00000 0.00192 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98828 3 2PX 1.99301 4 2PY 1.99301 5 2PZ 1.98699 6 3S 1.50887 7 3PX 1.36856 8 3PY 1.36856 9 3PZ 0.76901 10 4S 0.53146 11 4PX 0.63383 12 4PY 0.63383 13 4PZ 0.24929 14 5XX -0.02535 15 5YY -0.02535 16 5ZZ 0.01813 17 5XY 0.00000 18 5XZ 0.00460 19 5YZ 0.00460 20 2 Cl 1S 1.99866 21 2S 1.98828 22 2PX 1.99301 23 2PY 1.99301 24 2PZ 1.98699 25 3S 1.50887 26 3PX 1.36856 27 3PY 1.36856 28 3PZ 0.76901 29 4S 0.53146 30 4PX 0.63383 31 4PY 0.63383 32 4PZ 0.24929 33 5XX -0.02535 34 5YY -0.02535 35 5ZZ 0.01813 36 5XY 0.00000 37 5XZ 0.00460 38 5YZ 0.00460 Condensed to atoms (all electrons): 1 2 1 Cl 16.941218 0.058782 2 Cl 0.058782 16.941218 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): = 188.1839 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= -25.4333 YY= -25.4333 ZZ= -22.1991 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0781 YY= -1.0781 ZZ= 2.1561 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= -27.8541 YYYY= -27.8541 ZZZZ= -163.3191 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2847 XXZZ= -36.9634 YYZZ= -36.9634 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.282486346786D+01 E-N=-2.332561701839D+03 KE= 9.175593240273D+02 Symmetry AG KE= 3.689502809550D+02 Symmetry B1G KE= 2.001947496241D-35 Symmetry B2G KE= 4.629748014427D+01 Symmetry B3G KE= 4.629748014427D+01 Symmetry AU KE= 5.457670164716D-35 Symmetry B1U KE= 3.649883424940D+02 Symmetry B2U KE= 4.551287014489D+01 Symmetry B3U KE= 4.551287014489D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -101.605559 136.907232 2 (SGU)--O -101.605558 136.907671 3 (SGU)--O -9.519901 21.550303 4 (SGG)--O -9.519881 21.551420 5 (SGU)--O -7.287699 20.534441 6 (SGG)--O -7.287671 20.544737 7 (PIG)--O -7.272116 20.557052 8 (PIG)--O -7.272116 20.557052 9 (PIU)--O -7.272093 20.560191 10 (PIU)--O -7.272093 20.560191 11 (SGG)--O -0.919952 2.947790 12 (SGU)--O -0.783295 3.501755 13 (SGG)--O -0.468236 2.523961 14 (PIU)--O -0.401212 2.196244 15 (PIU)--O -0.401212 2.196244 16 (PIG)--O -0.317950 2.591688 17 (PIG)--O -0.317950 2.591688 18 (SGU)--V -0.159159 3.030120 19 (SGG)--V 0.318260 2.262873 20 (SGU)--V 0.364368 2.637835 21 (PIU)--V 0.403217 2.776607 22 (PIU)--V 0.403217 2.776607 23 (SGG)--V 0.436363 2.209965 24 (PIG)--V 0.455129 2.577758 25 (PIG)--V 0.455129 2.577758 26 (SGU)--V 0.501263 2.230737 27 (PIU)--V 0.731512 2.518342 28 (PIU)--V 0.731512 2.518342 29 (SGG)--V 0.736909 3.070416 30 (DLTG)--V 0.821210 2.612967 31 (DLTG)--V 0.821211 2.612967 32 (DLTU)--V 0.840189 2.637098 33 (DLTU)--V 0.840190 2.637098 34 (PIG)--V 0.919322 2.762495 35 (PIG)--V 0.919322 2.762495 36 (SGU)--V 1.225911 3.012691 37 (SGG)--V 4.138307 15.030397 38 (SGU)--V 4.194154 14.927154 Total kinetic energy from orbitals= 9.175593240273D+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: Cl_OPTIMISATION_JUNTING 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 -100.84008 2 Cl 1 S Cor( 2S) 1.99995 -10.15826 3 Cl 1 S Val( 3S) 1.95103 -0.93902 4 Cl 1 S Ryd( 4S) 0.00183 0.45594 5 Cl 1 S Ryd( 5S) 0.00000 4.14711 6 Cl 1 px Cor( 2p) 2.00000 -7.27141 7 Cl 1 px Val( 3p) 1.99763 -0.35906 8 Cl 1 px Ryd( 4p) 0.00057 0.44061 9 Cl 1 py Cor( 2p) 2.00000 -7.27141 10 Cl 1 py Val( 3p) 1.99763 -0.35906 11 Cl 1 py Ryd( 4p) 0.00057 0.44061 12 Cl 1 pz Cor( 2p) 1.99999 -7.28647 13 Cl 1 pz Val( 3p) 1.03797 -0.34239 14 Cl 1 pz Ryd( 4p) 0.00247 0.47373 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83070 16 Cl 1 dxz Ryd( 3d) 0.00180 0.81276 17 Cl 1 dyz Ryd( 3d) 0.00180 0.81276 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83070 19 Cl 1 dz2 Ryd( 3d) 0.00676 0.86874 20 Cl 2 S Cor( 1S) 2.00000 -100.84008 21 Cl 2 S Cor( 2S) 1.99995 -10.15826 22 Cl 2 S Val( 3S) 1.95103 -0.93902 23 Cl 2 S Ryd( 4S) 0.00183 0.45594 24 Cl 2 S Ryd( 5S) 0.00000 4.14711 25 Cl 2 px Cor( 2p) 2.00000 -7.27141 26 Cl 2 px Val( 3p) 1.99763 -0.35906 27 Cl 2 px Ryd( 4p) 0.00057 0.44061 28 Cl 2 py Cor( 2p) 2.00000 -7.27141 29 Cl 2 py Val( 3p) 1.99763 -0.35906 30 Cl 2 py Ryd( 4p) 0.00057 0.44061 31 Cl 2 pz Cor( 2p) 1.99999 -7.28647 32 Cl 2 pz Val( 3p) 1.03797 -0.34239 33 Cl 2 pz Ryd( 4p) 0.00247 0.47373 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83070 35 Cl 2 dxz Ryd( 3d) 0.00180 0.81276 36 Cl 2 dyz Ryd( 3d) 0.00180 0.81276 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83070 38 Cl 2 dz2 Ryd( 3d) 0.00676 0.86874 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99994 6.98427 0.01580 17.00000 Cl 2 0.00000 9.99994 6.98427 0.01580 17.00000 ======================================================================= * Total * 0.00000 19.99988 13.96853 0.03159 34.00000 Natural Population -------------------------------------------------------- Core 19.99988 ( 99.9994% of 20) Valence 13.96853 ( 99.7752% of 14) Natural Minimal Basis 33.96841 ( 99.9071% of 34) Natural Rydberg Basis 0.03159 ( 0.0929% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.95)3p( 5.03)3d( 0.01) Cl 2 [core]3S( 1.95)3p( 5.03)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 33.99276 0.00724 10 1 0 6 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99988 ( 99.999% of 20) Valence Lewis 13.99288 ( 99.949% of 14) ================== ============================ Total Lewis 33.99276 ( 99.979% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00724 ( 0.021% of 34) ================== ============================ Total non-Lewis 0.00724 ( 0.021% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 4.95%)p19.09( 94.40%)d 0.13( 0.66%) 0.0000 0.0000 -0.2184 0.0422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9703 -0.0494 0.0000 0.0000 0.0000 0.0000 -0.0811 ( 50.00%) 0.7071*Cl 2 s( 4.95%)p19.09( 94.40%)d 0.13( 0.66%) 0.0000 0.0000 -0.2184 0.0422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9703 0.0494 0.0000 0.0000 0.0000 0.0000 -0.0811 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. (1.99995) 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. (1.99995) 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( 95.18%)p 0.05( 4.82%)d 0.00( 0.00%) 0.0000 0.0000 0.9756 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2196 -0.0015 0.0000 0.0000 0.0000 0.0000 0.0041 13. (1.99828) 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 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0000 0.0000 0.0000 14. (1.99828) 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 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0133 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 95.18%)p 0.05( 4.82%)d 0.00( 0.00%) 0.0000 0.0000 0.9756 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2196 0.0015 0.0000 0.0000 0.0000 0.0000 0.0041 16. (1.99828) 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 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 0.0000 17. (1.99828) 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 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.0000 0.0000 18. (0.00172) RY*( 1)Cl 1 s( 0.00%)p 1.00( 16.13%)d 5.20( 83.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.4016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9158 0.0000 0.0000 0.0000 19. (0.00172) RY*( 2)Cl 1 s( 0.00%)p 1.00( 16.13%)d 5.20( 83.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0073 0.4016 0.0000 0.0000 0.0000 0.0000 0.0000 0.9158 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.81%)p 2.73( 2.21%)d99.99( 96.98%) 0.0000 0.0000 0.0231 0.0744 -0.0449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0865 -0.1209 0.0000 0.0000 0.0000 0.0000 -0.9848 21. (0.00002) RY*( 4)Cl 1 s( 27.90%)p 2.51( 69.98%)d 0.08( 2.12%) 22. (0.00000) RY*( 5)Cl 1 s( 71.45%)p 0.40( 28.55%)d 0.00( 0.00%) 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( 99.72%)p 0.00( 0.04%)d 0.00( 0.24%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 83.88%)d 0.19( 16.12%) 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( 83.88%)d 0.19( 16.12%) 28. (0.00172) RY*( 1)Cl 2 s( 0.00%)p 1.00( 16.13%)d 5.20( 83.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.4016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9158 0.0000 0.0000 0.0000 29. (0.00172) RY*( 2)Cl 2 s( 0.00%)p 1.00( 16.13%)d 5.20( 83.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0073 -0.4016 0.0000 0.0000 0.0000 0.0000 0.0000 0.9158 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.81%)p 2.73( 2.21%)d99.99( 96.98%) 0.0000 0.0000 0.0231 0.0744 -0.0449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0865 0.1209 0.0000 0.0000 0.0000 0.0000 -0.9848 31. (0.00002) RY*( 4)Cl 2 s( 27.90%)p 2.51( 69.98%)d 0.08( 2.12%) 32. (0.00000) RY*( 5)Cl 2 s( 71.45%)p 0.40( 28.55%)d 0.00( 0.00%) 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( 99.72%)p 0.00( 0.04%)d 0.00( 0.24%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 83.88%)d 0.19( 16.12%) 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( 83.88%)d 0.19( 16.12%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 4.95%)p19.09( 94.40%)d 0.13( 0.66%) ( 50.00%) -0.7071*Cl 2 s( 4.95%)p19.09( 94.40%)d 0.13( 0.66%) 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 1.17 1.09 0.032 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.17 1.09 0.032 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.17 1.09 0.032 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.17 1.09 0.032 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 -0.59896 2. CR ( 1)Cl 1 2.00000 -100.84008 3. CR ( 2)Cl 1 1.99995 -10.15824 4. CR ( 3)Cl 1 2.00000 -7.27141 5. CR ( 4)Cl 1 2.00000 -7.27141 6. CR ( 5)Cl 1 1.99999 -7.28647 7. CR ( 1)Cl 2 2.00000 -100.84008 8. CR ( 2)Cl 2 1.99995 -10.15824 9. CR ( 3)Cl 2 2.00000 -7.27141 10. CR ( 4)Cl 2 2.00000 -7.27141 11. CR ( 5)Cl 2 1.99999 -7.28647 12. LP ( 1)Cl 1 1.99988 -0.91424 13. LP ( 2)Cl 1 1.99828 -0.35934 28(v) 14. LP ( 3)Cl 1 1.99828 -0.35934 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91424 16. LP ( 2)Cl 2 1.99828 -0.35934 18(v) 17. LP ( 3)Cl 2 1.99828 -0.35934 19(v) 18. RY*( 1)Cl 1 0.00172 0.72954 19. RY*( 2)Cl 1 0.00172 0.72954 20. RY*( 3)Cl 1 0.00016 0.80414 21. RY*( 4)Cl 1 0.00002 0.60103 22. RY*( 5)Cl 1 0.00000 0.38251 23. RY*( 6)Cl 1 0.00000 0.83070 24. RY*( 7)Cl 1 0.00000 4.15010 25. RY*( 8)Cl 1 0.00000 0.52411 26. RY*( 9)Cl 1 0.00000 0.83070 27. RY*( 10)Cl 1 0.00000 0.52411 28. RY*( 1)Cl 2 0.00172 0.72954 29. RY*( 2)Cl 2 0.00172 0.72954 30. RY*( 3)Cl 2 0.00016 0.80414 31. RY*( 4)Cl 2 0.00002 0.60103 32. RY*( 5)Cl 2 0.00000 0.38251 33. RY*( 6)Cl 2 0.00000 0.83070 34. RY*( 7)Cl 2 0.00000 4.15010 35. RY*( 8)Cl 2 0.00000 0.52411 36. RY*( 9)Cl 2 0.00000 0.83070 37. RY*( 10)Cl 2 0.00000 0.52411 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.11994 ------------------------------- Total Lewis 33.99276 ( 99.9787%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00724 ( 0.0213%) ------------------------------- 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 -0.017136117 2 17 0.000000000 0.000000000 0.017136117 ------------------------------------------------------------------- Cartesian Forces: Max 0.017136117 RMS 0.009893542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017136117 RMS 0.017136117 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.25264 ITU= 0 Eigenvalues --- 0.25264 RFO step: Lambda=-1.15702687D-03 EMin= 2.52637009D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04774369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.07D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96842 -0.01714 0.00000 -0.06752 -0.06752 3.90091 Item Value Threshold Converged? Maximum Force 0.017136 0.000450 NO RMS Force 0.017136 0.000300 NO Maximum Displacement 0.033760 0.001800 NO RMS Displacement 0.047744 0.001200 NO Predicted change in Energy=-5.811508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.032135 2 17 0 0.000000 0.000000 -1.032135 --------------------------------------------------------------------- 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 1.032135 2 17 0 0.000000 0.000000 -1.032135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.7831712 6.7831712 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 74.0853706109 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.77D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\downloads\1styearlab\CL2_optimisation_Junting.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) = -920.349720484 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.007259723 2 17 0.000000000 0.000000000 0.007259723 ------------------------------------------------------------------- Cartesian Forces: Max 0.007259723 RMS 0.004191403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007259723 RMS 0.007259723 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= -8.34D-04 DEPred=-5.81D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.75D-02 DXNew= 5.0454D-01 2.0256D-01 Trust test= 1.43D+00 RLast= 6.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.14627 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14627 RFO step: Lambda= 0.00000000D+00 EMin= 1.46274088D-01 Quartic linear search produced a step of 0.63591. Iteration 1 RMS(Cart)= 0.03036065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.31D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90091 -0.00726 -0.04294 0.00000 -0.04294 3.85797 Item Value Threshold Converged? Maximum Force 0.007260 0.000450 NO RMS Force 0.007260 0.000300 NO Maximum Displacement 0.021468 0.001800 NO RMS Displacement 0.030361 0.001200 NO Predicted change in Energy=-1.768758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020775 2 17 0 0.000000 0.000000 -1.020775 --------------------------------------------------------------------- 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 1.020775 2 17 0 0.000000 0.000000 -1.020775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9349951 6.9349951 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 74.9098880677 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\downloads\1styearlab\CL2_optimisation_Junting.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) = -920.349878864 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000019908 2 17 0.000000000 0.000000000 -0.000019908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019908 RMS 0.000011494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000019908 RMS 0.000019908 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.58D-04 DEPred=-1.77D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-02 DXNew= 5.0454D-01 1.2881D-01 Trust test= 8.95D-01 RLast= 4.29D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.16954 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.16954 RFO step: Lambda= 0.00000000D+00 EMin= 1.69544347D-01 Quartic linear search produced a step of -0.00259. Iteration 1 RMS(Cart)= 0.00007855 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.40D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85797 0.00002 0.00011 0.00000 0.00011 3.85808 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.165446D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020775 2 17 0 0.000000 0.000000 -1.020775 --------------------------------------------------------------------- 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 1.020775 2 17 0 0.000000 0.000000 -1.020775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9349951 6.9349951 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51827 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93317 -0.77744 -0.47394 -0.40697 -0.40697 Alpha occ. eigenvalues -- -0.31359 -0.31359 Alpha virt. eigenvalues -- -0.14200 0.31749 0.36768 0.40554 0.40554 Alpha virt. eigenvalues -- 0.40827 0.45496 0.45496 0.50907 0.71409 Alpha virt. eigenvalues -- 0.71409 0.75452 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93832 0.93832 1.25636 4.11823 Alpha virt. eigenvalues -- 4.21383 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51827 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70085 0.70092 0.00000 4 2PY 0.00000 0.70085 0.00000 0.00000 0.70092 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00128 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01991 0.01960 0.00000 8 3PY 0.00000 0.01991 0.00000 0.00000 0.01960 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00618 -0.00477 0.00000 12 4PY 0.00000 -0.00618 0.00000 0.00000 -0.00477 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 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 -0.00029 0.00000 19 5YZ 0.00000 -0.00027 0.00000 0.00000 -0.00029 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00504 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.70085 0.70092 0.00000 23 2PY 0.00000 -0.70085 0.00000 0.00000 0.70092 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00128 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.01991 0.01960 0.00000 27 3PY 0.00000 -0.01991 0.00000 0.00000 0.01960 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 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2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ -0.02198 0.00000 0.00000 2.05192 25 3S -0.47151 0.00000 0.00000 0.05308 1.28652 26 3PX 0.00000 -0.38421 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.38421 0.00000 0.00000 28 3PZ 0.05488 0.00000 0.00000 -0.16805 -0.12561 29 4S -0.28601 0.00000 0.00000 0.04496 0.52765 30 4PX 0.00000 -0.24522 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.24522 0.00000 0.00000 32 4PZ 0.02047 0.00000 0.00000 -0.09533 -0.05620 33 5XX -0.02329 0.00000 0.00000 0.00585 -0.02368 34 5YY -0.02329 0.00000 0.00000 0.00585 -0.02368 35 5ZZ -0.03686 0.00000 0.00000 -0.02610 0.00326 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00699 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.00699 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58065 29 4S 0.00000 0.00000 -0.12357 0.23026 30 4PX 0.59365 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.59365 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.19440 -0.04583 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 0.06870 -0.00647 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01958 0.00000 0.00000 0.00000 0.00864 38 5YZ 0.00000 0.01958 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06766 33 5XX 0.00000 -0.00492 0.00168 34 5YY 0.00000 -0.00492 0.00168 0.00168 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 2.05192 6 3S 0.00061 -0.15834 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12504 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12504 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05469 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 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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 0.00152 -0.01283 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 0.00152 0.00000 0.00000 0.08868 -0.01090 29 4S -0.01283 0.00000 0.00000 -0.01090 -0.01209 30 4PX 0.00000 -0.01174 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01174 0.00000 0.00000 32 4PZ -0.01437 0.00000 0.00000 0.05321 -0.01948 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 0.00227 0.00000 0.00000 0.00936 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 0.31214 12 4PY 0.00000 0.31214 13 4PZ 0.00000 0.00000 0.06766 14 5XX 0.00000 0.00000 0.00000 0.00168 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00168 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 -0.01437 -0.00009 -0.00009 26 3PX -0.01174 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01174 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01948 -0.00001 -0.00001 30 4PX -0.02391 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02391 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02611 -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 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00936 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 2.05192 25 3S -0.15834 0.00000 0.00000 0.00000 1.28652 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58065 29 4S 0.00000 0.00000 0.00000 0.23026 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12137 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06766 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50373 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78649 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23181 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50373 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78649 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23181 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962921 0.037079 2 Cl 0.037079 16.962921 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): = 180.8568 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= -25.3573 YY= -25.3573 ZZ= -22.3792 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9927 YY= -0.9927 ZZ= 1.9854 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= -27.7028 YYYY= -27.7028 ZZZZ= -155.9817 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4753 YYZZ= -35.4753 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490988806769D+01 E-N=-2.336816087420D+03 KE= 9.176462965604D+02 Symmetry AG KE= 3.690120757790D+02 Symmetry B1G KE= 2.577133367437D-35 Symmetry B2G KE= 4.631636403623D+01 Symmetry B3G KE= 4.631636403623D+01 Symmetry AU KE= 7.062389696057D-35 Symmetry B1U KE= 3.649882747408D+02 Symmetry B2U KE= 4.550660898404D+01 Symmetry B3U KE= 4.550660898404D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602970 136.907350 2 (SGG)--O -101.602970 136.907294 3 (SGU)--O -9.518287 21.549332 4 (SGG)--O -9.518275 21.549942 5 (SGU)--O -7.285910 20.531994 6 (SGG)--O -7.285910 20.544536 7 (PIG)--O -7.270449 20.556186 8 (PIG)--O -7.270449 20.556186 9 (PIU)--O -7.270426 20.559721 10 (PIU)--O -7.270426 20.559721 11 (SGG)--O -0.933173 2.935069 12 (SGU)--O -0.777444 3.505462 13 (SGG)--O -0.473941 2.569197 14 (PIU)--O -0.406966 2.193583 15 (PIU)--O -0.406966 2.193583 16 (PIG)--O -0.313592 2.601996 17 (PIG)--O -0.313592 2.601996 18 (SGU)--V -0.142004 3.042254 19 (SGG)--V 0.317488 2.231810 20 (SGU)--V 0.367683 2.675551 21 (PIU)--V 0.405538 2.777339 22 (PIU)--V 0.405538 2.777339 23 (SGG)--V 0.408266 2.078793 24 (PIG)--V 0.454964 2.583562 25 (PIG)--V 0.454964 2.583562 26 (SGU)--V 0.509075 2.275950 27 (PIU)--V 0.714086 2.496748 28 (PIU)--V 0.714086 2.496748 29 (SGG)--V 0.754516 3.133219 30 (DLTG)--V 0.817866 2.609290 31 (DLTG)--V 0.817868 2.609290 32 (DLTU)--V 0.842562 2.640829 33 (DLTU)--V 0.842564 2.640829 34 (PIG)--V 0.938317 2.784390 35 (PIG)--V 0.938317 2.784390 36 (SGU)--V 1.256359 3.069445 37 (SGG)--V 4.118226 15.014870 38 (SGU)--V 4.213826 14.943496 Total kinetic energy from orbitals= 9.176462965604D+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: Cl_OPTIMISATION_JUNTING 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 -100.78605 2 Cl 1 S Cor( 2S) 1.99994 -10.20149 3 Cl 1 S Val( 3S) 1.94192 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46456 5 Cl 1 S Ryd( 5S) 0.00000 4.14136 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04418 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46886 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88257 20 Cl 2 S Cor( 1S) 2.00000 -100.78605 21 Cl 2 S Cor( 2S) 1.99994 -10.20149 22 Cl 2 S Val( 3S) 1.94192 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46456 24 Cl 2 S Ryd( 5S) 0.00000 4.14136 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04418 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46886 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88257 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97975 0.02033 17.00000 Cl 2 0.00000 9.99992 6.97975 0.02033 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95951 0.04066 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95951 ( 99.7108% of 14) Natural Minimal Basis 33.95934 ( 99.8804% of 34) Natural Rydberg Basis 0.04066 ( 0.1196% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99050 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.81( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2378 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9642 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0894 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.81( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2378 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9642 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0894 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.58( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 -0.1898 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.76%)p 1.93( 63.06%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.46%)p 0.50( 33.32%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.58( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0990 0.1898 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.76%)p 1.93( 63.06%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.46%)p 0.50( 33.32%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.81( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.81( 93.30%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62999 2. CR ( 1)Cl 1 2.00000 -100.78605 3. CR ( 2)Cl 1 1.99994 -10.20146 4. CR ( 3)Cl 1 2.00000 -7.26958 5. CR ( 4)Cl 1 2.00000 -7.26958 6. CR ( 5)Cl 1 1.99999 -7.28445 7. CR ( 1)Cl 2 2.00000 -100.78605 8. CR ( 2)Cl 2 1.99994 -10.20146 9. CR ( 3)Cl 2 2.00000 -7.26958 10. CR ( 4)Cl 2 2.00000 -7.26958 11. CR ( 5)Cl 2 1.99999 -7.28445 12. LP ( 1)Cl 1 1.99988 -0.91202 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91202 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71776 19. RY*( 2)Cl 1 0.00232 0.71776 20. RY*( 3)Cl 1 0.00016 0.78256 21. RY*( 4)Cl 1 0.00003 0.63798 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14351 25. RY*( 8)Cl 1 0.00000 0.53744 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53744 28. RY*( 1)Cl 2 0.00232 0.71776 29. RY*( 2)Cl 2 0.00232 0.71776 30. RY*( 3)Cl 2 0.00016 0.78256 31. RY*( 4)Cl 2 0.00003 0.63798 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14351 35. RY*( 8)Cl 2 0.00000 0.53744 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53744 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09212 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-147|FOpt|RB3LYP|6-31G(d,p)|Cl2|JS6815|03-Ma r-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||Cl_OPTIMISATION_JUNTING||0,1|Cl,0.,0.,1.0207 745414|Cl,0.,0.,-1.0207745414||Version=EM64W-G09RevD.01|State=1-SGG|HF =-920.3498789|RMSD=4.533e-009|RMSF=1.149e-005|Dipole=0.,0.,0.|Quadrupo le=-0.7380529,-0.7380529,1.4761059,0.,0.,0.|PG=D*H [C*(Cl1.Cl1)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 16:26:04 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: "H:\downloads\1styearlab\CL2_optimisation_Junting.chk" ----------------------- Cl_OPTIMISATION_JUNTING ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,1.0207745414 Cl,0,0.,0.,-1.0207745414 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0415 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 1.020775 2 17 0 0.000000 0.000000 -1.020775 --------------------------------------------------------------------- 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 1.020775 2 17 0 0.000000 0.000000 -1.020775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9349951 6.9349951 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 74.9098880677 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\downloads\1styearlab\CL2_optimisation_Junting.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. SCF Done: E(RB3LYP) = -920.349878864 A.U. after 1 cycles NFock= 1 Conv=0.13D-09 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139318. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.95D-15 1.67D-08 XBig12= 3.97D+01 6.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.95D-15 1.67D-08 XBig12= 8.50D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.55D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 5.49D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.69D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.15D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-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 -- -101.60297-101.60297 -9.51829 -9.51827 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93317 -0.77744 -0.47394 -0.40697 -0.40697 Alpha occ. eigenvalues -- -0.31359 -0.31359 Alpha virt. eigenvalues -- -0.14200 0.31749 0.36768 0.40554 0.40554 Alpha virt. eigenvalues -- 0.40827 0.45496 0.45496 0.50907 0.71409 Alpha virt. eigenvalues -- 0.71409 0.75452 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93832 0.93832 1.25636 4.11823 Alpha virt. eigenvalues -- 4.21383 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51827 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 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0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -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 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00936 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 2.05192 25 3S -0.15834 0.00000 0.00000 0.00000 1.28652 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58065 29 4S 0.00000 0.00000 0.00000 0.23026 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12137 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06766 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50373 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78649 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23181 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50373 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78649 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23181 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962921 0.037079 2 Cl 0.037079 16.962921 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): = 180.8568 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= -25.3573 YY= -25.3573 ZZ= -22.3792 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9927 YY= -0.9927 ZZ= 1.9854 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= -27.7028 YYYY= -27.7028 ZZZZ= -155.9817 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4753 YYZZ= -35.4753 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490988806769D+01 E-N=-2.336816087441D+03 KE= 9.176462965726D+02 Symmetry AG KE= 3.690120757905D+02 Symmetry B1G KE= 2.577133451222D-35 Symmetry B2G KE= 4.631636403221D+01 Symmetry B3G KE= 4.631636403221D+01 Symmetry AU KE= 7.062389514456D-35 Symmetry B1U KE= 3.649882747414D+02 Symmetry B2U KE= 4.550660898810D+01 Symmetry B3U KE= 4.550660898810D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602970 136.907350 2 (SGG)--O -101.602970 136.907294 3 (SGU)--O -9.518287 21.549332 4 (SGG)--O -9.518275 21.549942 5 (SGU)--O -7.285910 20.531994 6 (SGG)--O -7.285910 20.544536 7 (PIG)--O -7.270449 20.556186 8 (PIG)--O -7.270449 20.556186 9 (PIU)--O -7.270426 20.559721 10 (PIU)--O -7.270426 20.559721 11 (SGG)--O -0.933173 2.935069 12 (SGU)--O -0.777444 3.505462 13 (SGG)--O -0.473941 2.569197 14 (PIU)--O -0.406966 2.193583 15 (PIU)--O -0.406966 2.193583 16 (PIG)--O -0.313592 2.601996 17 (PIG)--O -0.313592 2.601996 18 (SGU)--V -0.142004 3.042254 19 (SGG)--V 0.317488 2.231810 20 (SGU)--V 0.367683 2.675551 21 (PIU)--V 0.405538 2.777339 22 (PIU)--V 0.405538 2.777339 23 (SGG)--V 0.408266 2.078793 24 (PIG)--V 0.454964 2.583562 25 (PIG)--V 0.454964 2.583562 26 (SGU)--V 0.509075 2.275950 27 (PIU)--V 0.714086 2.496748 28 (PIU)--V 0.714086 2.496748 29 (SGG)--V 0.754516 3.133219 30 (DLTG)--V 0.817866 2.609290 31 (DLTG)--V 0.817868 2.609290 32 (DLTU)--V 0.842562 2.640829 33 (DLTU)--V 0.842564 2.640829 34 (PIG)--V 0.938317 2.784390 35 (PIG)--V 0.938317 2.784390 36 (SGU)--V 1.256359 3.069445 37 (SGG)--V 4.118226 15.014870 38 (SGU)--V 4.213826 14.943496 Total kinetic energy from orbitals= 9.176462965726D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.857 Approx polarizability: 13.737 0.000 13.737 0.000 0.000 58.349 ******************************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: Cl_OPTIMISATION_JUNTING 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 -100.78605 2 Cl 1 S Cor( 2S) 1.99994 -10.20149 3 Cl 1 S Val( 3S) 1.94192 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46456 5 Cl 1 S Ryd( 5S) 0.00000 4.14136 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04418 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46886 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88257 20 Cl 2 S Cor( 1S) 2.00000 -100.78605 21 Cl 2 S Cor( 2S) 1.99994 -10.20149 22 Cl 2 S Val( 3S) 1.94192 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46456 24 Cl 2 S Ryd( 5S) 0.00000 4.14136 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04418 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46886 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88257 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97975 0.02033 17.00000 Cl 2 0.00000 9.99992 6.97975 0.02033 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95951 0.04066 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95951 ( 99.7108% of 14) Natural Minimal Basis 33.95934 ( 99.8804% of 34) Natural Rydberg Basis 0.04066 ( 0.1196% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99050 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.81( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2378 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9642 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0894 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.81( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2378 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9642 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0894 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.58( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 -0.1898 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.76%)p 1.93( 63.06%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.46%)p 0.50( 33.32%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.28%)d 4.47( 81.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.58( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0990 0.1898 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.76%)p 1.93( 63.06%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.46%)p 0.50( 33.32%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.81( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.81( 93.30%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62999 2. CR ( 1)Cl 1 2.00000 -100.78605 3. CR ( 2)Cl 1 1.99994 -10.20146 4. CR ( 3)Cl 1 2.00000 -7.26958 5. CR ( 4)Cl 1 2.00000 -7.26958 6. CR ( 5)Cl 1 1.99999 -7.28445 7. CR ( 1)Cl 2 2.00000 -100.78605 8. CR ( 2)Cl 2 1.99994 -10.20146 9. CR ( 3)Cl 2 2.00000 -7.26958 10. CR ( 4)Cl 2 2.00000 -7.26958 11. CR ( 5)Cl 2 1.99999 -7.28445 12. LP ( 1)Cl 1 1.99988 -0.91202 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91202 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71776 19. RY*( 2)Cl 1 0.00232 0.71776 20. RY*( 3)Cl 1 0.00016 0.78256 21. RY*( 4)Cl 1 0.00003 0.63798 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14351 25. RY*( 8)Cl 1 0.00000 0.53744 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53744 28. RY*( 1)Cl 2 0.00232 0.71776 29. RY*( 2)Cl 2 0.00232 0.71776 30. RY*( 3)Cl 2 0.00016 0.78256 31. RY*( 4)Cl 2 0.00003 0.63798 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14351 35. RY*( 8)Cl 2 0.00000 0.53744 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53744 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09212 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0069 0.0069 0.0096 9.1262 9.1262 520.5646 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 -- 520.5646 Red. masses -- 34.9689 Frc consts -- 5.5832 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 260.23684 260.23684 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) 0.33283 Rotational constant (GHZ): 6.934995 Zero-point vibrational energy 3113.7 (Joules/Mol) 0.74418 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.98 (Kelvin) Zero-point correction= 0.001186 (Hartree/Particle) Thermal correction to Energy= 0.003756 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020662 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346123 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.172 53.379 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.118 Vibrational 0.876 1.204 0.609 Vibration 1 0.876 1.204 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319117D+10 9.503950 21.883653 Total V=0 0.112057D+11 10.049440 23.139691 Vib (Bot) 0.309914D+00 -0.508759 -1.171460 Vib (Bot) 1 0.309914D+00 -0.508759 -1.171460 Vib (V=0) 0.108826D+01 0.036732 0.084578 Vib (V=0) 1 0.108826D+01 0.036732 0.084578 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447906D+03 2.651186 6.104582 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000019907 2 17 0.000000000 0.000000000 -0.000019907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019907 RMS 0.000011493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019907 RMS 0.000019907 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 0.17930 ITU= 0 Eigenvalues --- 0.17930 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.40D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85797 0.00002 0.00000 0.00011 0.00011 3.85808 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.105099D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0415 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-147|Freq|RB3LYP|6-31G(d,p)|Cl2|JS6815|03-Ma r-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Cl_OPTIMISATION_JUNTING||0,1|Cl,0.,0.,1.0207745414|Cl,0.,0 .,-1.0207745414||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498789| RMSD=1.324e-010|RMSF=1.149e-005|ZeroPoint=0.0011859|Thermal=0.0037557| Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.|Polar=10.7026235,0.,10.7026235,0.,0.,33.8566201|PG=D*H [C* (Cl1.Cl1)]|NImag=0||0.00005511,0.,0.00005511,0.,0.,0.17930490,-0.00005 511,0.,0.,0.00005511,0.,-0.00005511,0.,0.,0.00005511,0.,0.,-0.17930490 ,0.,0.,0.17930490||0.,0.,-0.00001991,0.,0.,0.00001991|||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 16:26:13 2016.