Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6220. 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 07-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 0.65 Cl 0. 0. -0.65 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.650000 2 17 0 0.000000 0.000000 -0.650000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.650000 2 17 0 0.000000 0.000000 -0.650000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 17.1032681 17.1032681 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 117.6401640635 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= 7.43D-03 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -919.595134756 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 1.9978 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.56752-101.56752 -9.53381 -9.52582 -7.30845 Alpha occ. eigenvalues -- -7.28702 -7.27457 -7.27457 -7.27238 -7.27238 Alpha occ. eigenvalues -- -1.27015 -0.67478 -0.59507 -0.59507 -0.50954 Alpha occ. eigenvalues -- -0.21322 -0.21322 Alpha virt. eigenvalues -- 0.14482 0.15625 0.26937 0.26937 0.35150 Alpha virt. eigenvalues -- 0.48043 0.49344 0.49344 0.61385 0.61385 Alpha virt. eigenvalues -- 0.63524 0.63524 0.73512 0.94569 0.94569 Alpha virt. eigenvalues -- 1.03270 1.41698 1.41698 2.34069 4.21941 Alpha virt. eigenvalues -- 4.34096 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -101.56752-101.56752 -9.53381 -9.52582 -7.30845 1 1 Cl 1S 0.70426 0.70426 -0.20084 -0.20117 -0.00608 2 2S 0.01082 0.01077 0.72032 0.72317 0.02341 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 -0.00005 -0.01682 -0.01417 0.69664 6 3S -0.01506 -0.01496 0.05579 0.05874 -0.00180 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 0.00007 -0.00044 -0.00268 -0.00687 0.02366 10 4S 0.00102 0.00155 -0.00731 -0.02354 -0.00178 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 -0.00008 -0.00010 0.00140 0.00739 -0.00679 14 5XX 0.00549 0.00532 -0.01422 -0.01271 0.00324 15 5YY 0.00549 0.00532 -0.01422 -0.01271 0.00324 16 5ZZ 0.00540 0.00580 -0.01072 -0.00904 -0.00487 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 0.70426 -0.70426 -0.20084 0.20117 -0.00608 21 2S 0.01082 -0.01077 0.72032 -0.72317 0.02341 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 -0.00005 0.01682 -0.01417 -0.69664 25 3S -0.01506 0.01496 0.05579 -0.05874 -0.00180 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 -0.00007 -0.00044 0.00268 -0.00687 -0.02366 29 4S 0.00102 -0.00155 -0.00731 0.02354 -0.00178 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 0.00008 -0.00010 -0.00140 0.00739 0.00679 33 5XX 0.00549 -0.00532 -0.01422 0.01271 0.00324 34 5YY 0.00549 -0.00532 -0.01422 0.01271 0.00324 35 5ZZ 0.00540 -0.00580 -0.01072 0.00904 -0.00487 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -7.28702 -7.27457 -7.27457 -7.27238 -7.27238 1 1 Cl 1S -0.00414 0.00000 0.00000 0.00000 0.00000 2 2S 0.01365 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70028 0.00000 0.70043 0.00000 4 2PY 0.00000 0.00000 0.70028 0.00000 0.70043 5 2PZ 0.70028 0.00000 0.00000 0.00000 0.00000 6 3S -0.00670 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.02045 0.00000 0.02257 0.00000 8 3PY 0.00000 0.00000 0.02045 0.00000 0.02257 9 3PZ 0.03236 0.00000 0.00000 0.00000 0.00000 10 4S -0.00019 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00504 0.00000 -0.00753 0.00000 12 4PY 0.00000 0.00000 -0.00504 0.00000 -0.00753 13 4PZ -0.00510 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00172 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00172 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00728 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00133 0.00000 -0.00276 0.00000 19 5YZ 0.00000 0.00000 -0.00133 0.00000 -0.00276 20 2 Cl 1S 0.00414 0.00000 0.00000 0.00000 0.00000 21 2S -0.01365 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.70028 0.00000 -0.70043 0.00000 23 2PY 0.00000 0.00000 0.70028 0.00000 -0.70043 24 2PZ 0.70028 0.00000 0.00000 0.00000 0.00000 25 3S 0.00670 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.02045 0.00000 -0.02257 0.00000 27 3PY 0.00000 0.00000 0.02045 0.00000 -0.02257 28 3PZ 0.03236 0.00000 0.00000 0.00000 0.00000 29 4S 0.00019 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 -0.00504 0.00000 0.00753 0.00000 31 4PY 0.00000 0.00000 -0.00504 0.00000 0.00753 32 4PZ -0.00510 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00172 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00172 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00728 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00133 0.00000 -0.00276 0.00000 38 5YZ 0.00000 0.00000 0.00133 0.00000 -0.00276 11 12 13 14 15 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (SGG)--O Eigenvalues -- -1.27015 -0.67478 -0.59507 -0.59507 -0.50954 1 1 Cl 1S 0.06045 0.05742 0.00000 0.00000 0.02037 2 2S -0.27874 -0.25956 0.00000 0.00000 -0.09431 3 2PX 0.00000 0.00000 -0.21356 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.21356 0.00000 5 2PZ 0.14628 -0.08713 0.00000 0.00000 -0.22139 6 3S 0.47894 0.54229 0.00000 0.00000 0.19047 7 3PX 0.00000 0.00000 0.52430 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.52430 0.00000 9 3PZ -0.26071 0.20061 0.00000 0.00000 0.51452 10 4S 0.06208 0.39305 0.00000 0.00000 0.27039 11 4PX 0.00000 0.00000 0.12707 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.12707 0.00000 13 4PZ 0.02080 -0.00752 0.00000 0.00000 0.09649 14 5XX -0.04357 0.00817 0.00000 0.00000 0.03498 15 5YY -0.04357 0.00817 0.00000 0.00000 0.03498 16 5ZZ 0.06896 -0.03680 0.00000 0.00000 -0.07087 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.11391 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.11391 0.00000 20 2 Cl 1S 0.06045 -0.05742 0.00000 0.00000 0.02037 21 2S -0.27874 0.25956 0.00000 0.00000 -0.09431 22 2PX 0.00000 0.00000 -0.21356 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.21356 0.00000 24 2PZ -0.14628 -0.08713 0.00000 0.00000 0.22139 25 3S 0.47894 -0.54229 0.00000 0.00000 0.19047 26 3PX 0.00000 0.00000 0.52430 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.52430 0.00000 28 3PZ 0.26071 0.20061 0.00000 0.00000 -0.51452 29 4S 0.06208 -0.39305 0.00000 0.00000 0.27039 30 4PX 0.00000 0.00000 0.12707 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.12707 0.00000 32 4PZ -0.02080 -0.00752 0.00000 0.00000 -0.09649 33 5XX -0.04357 -0.00817 0.00000 0.00000 0.03498 34 5YY -0.04357 -0.00817 0.00000 0.00000 0.03498 35 5ZZ 0.06896 0.03680 0.00000 0.00000 -0.07087 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.11391 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.11391 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- -0.21322 -0.21322 0.14482 0.15625 0.26937 1 1 Cl 1S 0.00000 0.00000 0.02879 0.02772 0.00000 2 2S 0.00000 0.00000 -0.13946 -0.00995 0.00000 3 2PX 0.00000 -0.21011 0.00000 0.00000 0.12439 4 2PY -0.21011 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.07578 0.03844 0.00000 6 3S 0.00000 0.00000 0.30059 0.63154 0.00000 7 3PX 0.00000 0.57278 0.00000 0.00000 -0.50881 8 3PY 0.57278 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.20600 -0.16260 0.00000 10 4S 0.00000 0.00000 3.57460 -0.46136 0.00000 11 4PX 0.00000 0.49420 0.00000 0.00000 0.64462 12 4PY 0.49420 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -2.30249 0.72274 0.00000 14 5XX 0.00000 0.00000 0.06428 -0.07807 0.00000 15 5YY 0.00000 0.00000 0.06428 -0.07807 0.00000 16 5ZZ 0.00000 0.00000 -0.17134 0.24360 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.05150 0.00000 0.00000 0.29281 19 5YZ 0.05150 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.02879 0.02772 0.00000 21 2S 0.00000 0.00000 0.13946 -0.00995 0.00000 22 2PX 0.00000 0.21011 0.00000 0.00000 0.12439 23 2PY 0.21011 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.07578 -0.03844 0.00000 25 3S 0.00000 0.00000 -0.30059 0.63154 0.00000 26 3PX 0.00000 -0.57278 0.00000 0.00000 -0.50881 27 3PY -0.57278 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.20600 0.16260 0.00000 29 4S 0.00000 0.00000 -3.57460 -0.46136 0.00000 30 4PX 0.00000 -0.49420 0.00000 0.00000 0.64462 31 4PY -0.49420 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -2.30249 -0.72274 0.00000 33 5XX 0.00000 0.00000 -0.06428 -0.07807 0.00000 34 5YY 0.00000 0.00000 -0.06428 -0.07807 0.00000 35 5ZZ 0.00000 0.00000 0.17134 0.24360 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.05150 0.00000 0.00000 -0.29281 38 5YZ 0.05150 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.26937 0.35150 0.48043 0.49344 0.49344 1 1 Cl 1S 0.00000 -0.03869 -0.02526 0.00000 0.00000 2 2S 0.00000 0.06286 -0.01087 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.22087 4 2PY 0.12439 0.00000 0.00000 0.22087 0.00000 5 2PZ 0.00000 0.13671 0.19459 0.00000 0.00000 6 3S 0.00000 -0.73846 -0.62563 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.87373 8 3PY -0.50881 0.00000 0.00000 -0.87373 0.00000 9 3PZ 0.00000 -0.49739 -0.71654 0.00000 0.00000 10 4S 0.00000 0.93763 2.37025 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.39543 12 4PY 0.64462 0.00000 0.00000 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-0.00239 0.00065 0.00022 34 5YY 0.00000 0.00000 -0.00239 0.00022 0.00065 35 5ZZ 0.00000 0.00000 0.00464 -0.00197 -0.00197 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01212 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01212 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.02294 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.03128 19 5YZ 0.00000 0.00000 0.00000 0.03128 20 2 Cl 1S 0.00013 0.00000 0.00000 0.00000 2.16040 21 2S -0.00585 0.00000 0.00000 0.00000 -0.16503 22 2PX 0.00000 0.00000 -0.00236 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00236 0.00000 24 2PZ -0.00510 0.00000 0.00000 0.00000 0.00000 25 3S 0.03105 0.00000 0.00000 0.00000 0.00044 26 3PX 0.00000 0.00000 0.04496 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.04496 0.00000 28 3PZ 0.04442 0.00000 0.00000 0.00000 0.00000 29 4S -0.00041 0.00000 0.00000 0.00000 0.00271 30 4PX 0.00000 0.00000 0.01212 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.01212 0.00000 32 4PZ 0.00464 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00197 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00197 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00843 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 0.00757 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00757 0.00000 21 22 23 24 25 21 2S 2.39355 22 2PX 0.00000 2.14148 23 2PY 0.00000 0.00000 2.14148 24 2PZ 0.00000 0.00000 0.00000 2.10837 25 3S -0.14105 0.00000 0.00000 0.00000 1.13362 26 3PX 0.00000 -0.13159 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.13159 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.08477 0.00000 29 4S -0.08546 0.00000 0.00000 0.00000 0.48324 30 4PX 0.00000 -0.01996 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01996 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00373 0.00000 33 5XX -0.00383 0.00000 0.00000 0.00000 -0.01669 34 5YY -0.00383 0.00000 0.00000 0.00000 -0.01669 35 5ZZ -0.00531 0.00000 0.00000 0.00000 -0.00242 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 1.20780 27 3PY 0.00000 1.20780 28 3PZ 0.00000 0.00000 0.74921 29 4S 0.00000 0.00000 0.00000 0.46414 30 4PX 0.43630 0.00000 0.00000 0.00000 0.52092 31 4PY 0.00000 0.43630 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.05286 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.01263 0.00000 34 5YY 0.00000 0.00000 0.00000 0.01263 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.03534 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 0.52092 32 4PZ 0.00000 0.01986 33 5XX 0.00000 0.00000 0.00725 34 5YY 0.00000 0.00000 0.00242 0.00725 35 5ZZ 0.00000 0.00000 -0.00366 -0.00366 0.02294 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 0.03128 38 5YZ 0.00000 0.00000 0.03128 Gross orbital populations: 1 1 1 Cl 1S 1.99863 2 2S 1.98723 3 2PX 1.99275 4 2PY 1.99275 5 2PZ 1.98902 6 3S 1.39045 7 3PX 1.39549 8 3PY 1.39549 9 3PZ 1.02692 10 4S 0.59534 11 4PX 0.51819 12 4PY 0.51819 13 4PZ 0.00873 14 5XX -0.02116 15 5YY -0.02116 16 5ZZ 0.04599 17 5XY 0.00000 18 5XZ 0.09356 19 5YZ 0.09356 20 2 Cl 1S 1.99863 21 2S 1.98723 22 2PX 1.99275 23 2PY 1.99275 24 2PZ 1.98902 25 3S 1.39045 26 3PX 1.39549 27 3PY 1.39549 28 3PZ 1.02692 29 4S 0.59534 30 4PX 0.51819 31 4PY 0.51819 32 4PZ 0.00873 33 5XX -0.02116 34 5YY -0.02116 35 5ZZ 0.04599 36 5XY 0.00000 37 5XZ 0.09356 38 5YZ 0.09356 Condensed to atoms (all electrons): 1 2 1 Cl 17.999856 -0.999856 2 Cl -0.999856 17.999856 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): = 105.1066 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= -23.6213 YY= -23.6213 ZZ= -25.1313 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5033 YY= 0.5033 ZZ= -1.0066 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= -24.1230 YYYY= -24.1230 ZZZZ= -83.7444 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.0410 XXZZ= -20.9109 YYZZ= -20.9109 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.176401640635D+02 E-N=-2.423565863286D+03 KE= 9.216138457783D+02 Symmetry AG KE= 3.719159682518D+02 Symmetry B1G KE= 4.396538934656D-34 Symmetry B2G KE= 4.626285894384D+01 Symmetry B3G KE= 4.626285894384D+01 Symmetry AU KE= 1.238574857408D-33 Symmetry B1U KE= 3.647337693754D+02 Symmetry B2U KE= 4.621919513175D+01 Symmetry B3U KE= 4.621919513175D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -101.567520 136.899959 2 (SGU)--O -101.567516 136.901004 3 (SGG)--O -9.533811 21.439301 4 (SGU)--O -9.525815 21.547354 5 (SGG)--O -7.308453 20.336245 6 (SGU)--O -7.287024 20.569154 7 (PIU)--O -7.274574 20.523130 8 (PIU)--O -7.274574 20.523130 9 (PIG)--O -7.272382 20.539928 10 (PIG)--O -7.272382 20.539928 11 (SGG)--O -1.270153 4.227278 12 (SGU)--O -0.674775 3.349374 13 (PIU)--O -0.595066 2.586467 14 (PIU)--O -0.595066 2.586467 15 (SGG)--O -0.509539 3.055202 16 (PIG)--O -0.213216 2.591502 17 (PIG)--O -0.213216 2.591502 18 (SGU)--V 0.144817 1.662081 19 (SGG)--V 0.156247 1.366286 20 (PIU)--V 0.269367 1.670852 21 (PIU)--V 0.269367 1.670852 22 (SGG)--V 0.351499 2.358852 23 (SGU)--V 0.480430 2.985881 24 (PIG)--V 0.493437 2.922246 25 (PIG)--V 0.493437 2.922246 26 (PIU)--V 0.613851 3.052535 27 (PIU)--V 0.613851 3.052535 28 (DLTG)--V 0.635242 2.465073 29 (DLTG)--V 0.635242 2.465073 30 (SGU)--V 0.735124 3.343356 31 (DLTU)--V 0.945685 2.822061 32 (DLTU)--V 0.945685 2.822061 33 (SGG)--V 1.032700 2.942202 34 (PIG)--V 1.416981 3.626386 35 (PIG)--V 1.416981 3.626386 36 (SGU)--V 2.340694 8.464928 37 (SGG)--V 4.219406 15.370837 38 (SGU)--V 4.340962 14.503095 Total kinetic energy from orbitals= 9.216138457783D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.95236 2 Cl 1 S Cor( 2S) 1.99904 -10.63344 3 Cl 1 S Val( 3S) 1.68732 -1.10211 4 Cl 1 S Ryd( 4S) 0.03170 0.44555 5 Cl 1 S Ryd( 5S) 0.00000 4.27005 6 Cl 1 px Cor( 2p) 1.99980 -7.25556 7 Cl 1 px Val( 3p) 1.93166 -0.39085 8 Cl 1 px Ryd( 4p) 0.02968 0.42189 9 Cl 1 py Cor( 2p) 1.99980 -7.25556 10 Cl 1 py Val( 3p) 1.93166 -0.39085 11 Cl 1 py Ryd( 4p) 0.02968 0.42189 12 Cl 1 pz Cor( 2p) 1.99940 -7.26831 13 Cl 1 pz Val( 3p) 1.22706 -0.40374 14 Cl 1 pz Ryd( 4p) 0.02117 0.46328 15 Cl 1 dxy Ryd( 3d) 0.00000 0.79046 16 Cl 1 dxz Ryd( 3d) 0.03886 0.94371 17 Cl 1 dyz Ryd( 3d) 0.03886 0.94371 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.79046 19 Cl 1 dz2 Ryd( 3d) 0.03432 1.45972 20 Cl 2 S Cor( 1S) 2.00000 -99.95236 21 Cl 2 S Cor( 2S) 1.99904 -10.63344 22 Cl 2 S Val( 3S) 1.68732 -1.10211 23 Cl 2 S Ryd( 4S) 0.03170 0.44555 24 Cl 2 S Ryd( 5S) 0.00000 4.27005 25 Cl 2 px Cor( 2p) 1.99980 -7.25556 26 Cl 2 px Val( 3p) 1.93166 -0.39085 27 Cl 2 px Ryd( 4p) 0.02968 0.42189 28 Cl 2 py Cor( 2p) 1.99980 -7.25556 29 Cl 2 py Val( 3p) 1.93166 -0.39085 30 Cl 2 py Ryd( 4p) 0.02968 0.42189 31 Cl 2 pz Cor( 2p) 1.99940 -7.26831 32 Cl 2 pz Val( 3p) 1.22706 -0.40374 33 Cl 2 pz Ryd( 4p) 0.02117 0.46328 34 Cl 2 dxy Ryd( 3d) 0.00000 0.79046 35 Cl 2 dxz Ryd( 3d) 0.03886 0.94371 36 Cl 2 dyz Ryd( 3d) 0.03886 0.94371 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.79046 38 Cl 2 dz2 Ryd( 3d) 0.03432 1.45972 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99804 6.77769 0.22427 17.00000 Cl 2 0.00000 9.99804 6.77769 0.22427 17.00000 ======================================================================= * Total * 0.00000 19.99607 13.55539 0.44854 34.00000 Natural Population -------------------------------------------------------- Core 19.99607 ( 99.9804% of 20) Valence 13.55539 ( 96.8242% of 14) Natural Minimal Basis 33.55146 ( 98.6808% of 34) Natural Rydberg Basis 0.44854 ( 1.3192% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.69)3p( 5.09)4S( 0.03)3d( 0.11)4p( 0.08) Cl 2 [core]3S( 1.69)3p( 5.09)4S( 0.03)3d( 0.11)4p( 0.08) 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 33.75622 0.24378 10 1 0 6 0 0 0.47 2(2) 1.90 33.75622 0.24378 10 1 0 6 0 0 0.47 3(1) 1.80 33.75622 0.24378 10 1 0 6 0 0 0.47 4(2) 1.80 33.75622 0.24378 10 1 0 6 0 0 0.47 5(1) 1.70 33.75622 0.24378 10 1 0 6 0 0 0.47 6(2) 1.70 33.75622 0.24378 10 1 0 6 0 0 0.47 7(1) 1.60 33.75622 0.24378 10 1 0 6 0 0 0.47 8(2) 1.60 33.75622 0.24378 10 1 0 6 0 0 0.47 9(1) 1.50 33.75622 0.24378 10 1 0 6 0 0 0.47 10(2) 1.50 33.75622 0.24378 10 1 0 6 0 0 0.47 11(1) 1.90 33.75622 0.24378 10 1 0 6 0 0 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99605 ( 99.980% of 20) Valence Lewis 13.76018 ( 98.287% of 14) ================== ============================ Total Lewis 33.75622 ( 99.283% of 34) ----------------------------------------------------- Valence non-Lewis 0.00038 ( 0.001% of 34) Rydberg non-Lewis 0.24339 ( 0.716% of 34) ================== ============================ Total non-Lewis 0.24378 ( 0.717% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 31.87%)p 2.05( 65.23%)d 0.09( 2.90%) 0.0000 0.0000 -0.5431 0.1542 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7963 -0.1351 0.0000 0.0000 0.0000 0.0000 -0.1703 ( 50.00%) 0.7071*Cl 2 s( 31.87%)p 2.05( 65.23%)d 0.09( 2.90%) 0.0000 0.0000 -0.5431 0.1542 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7963 0.1351 0.0000 0.0000 0.0000 0.0000 -0.1703 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. (1.99904) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99979) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 5. (1.99979) 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 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 6. (1.99940) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0002 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. (1.99904) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99979) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 10. (1.99979) 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 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 11. (1.99940) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99589) LP ( 1)Cl 1 s( 70.01%)p 0.43( 29.81%)d 0.00( 0.18%) 0.0000 -0.0004 0.8352 0.0500 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.5448 -0.0351 0.0000 0.0000 0.0000 0.0000 -0.0427 13. (1.94210) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9973 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0633 0.0000 0.0000 0.0000 14. (1.94210) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9973 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0633 0.0000 0.0000 15. (1.99589) LP ( 1)Cl 2 s( 70.01%)p 0.43( 29.81%)d 0.00( 0.18%) 0.0000 -0.0004 0.8352 0.0500 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.5448 0.0351 0.0000 0.0000 0.0000 0.0000 -0.0427 16. (1.94210) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9973 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0633 0.0000 0.0000 0.0000 17. (1.94210) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.60%)d 0.00( 0.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.9973 0.0371 0.0000 0.0000 0.0000 0.0000 0.0000 0.0633 0.0000 0.0000 18. (0.05809) RY*( 1)Cl 1 s( 0.00%)p 1.00( 46.53%)d 1.15( 53.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 0.6818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7312 0.0000 0.0000 0.0000 19. (0.05809) RY*( 2)Cl 1 s( 0.00%)p 1.00( 46.53%)d 1.15( 53.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0211 0.6818 0.0000 0.0000 0.0000 0.0000 0.0000 0.7312 0.0000 0.0000 20. (0.00523) RY*( 3)Cl 1 s( 55.09%)p 0.24( 13.39%)d 0.57( 31.53%) 0.0000 0.0000 0.0808 0.7375 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2526 -0.2646 0.0000 0.0000 0.0000 0.0000 -0.5615 21. (0.00023) RY*( 4)Cl 1 s( 36.17%)p 1.23( 44.34%)d 0.54( 19.49%) 0.0000 0.0000 -0.0309 0.6004 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0694 0.6622 0.0000 0.0000 0.0000 0.0000 0.4415 22. (0.00002) RY*( 5)Cl 1 s( 0.00%)p 1.00( 53.87%)d 0.86( 46.13%) 23. (0.00002) RY*( 6)Cl 1 s( 0.00%)p 1.00( 53.87%)d 0.86( 46.13%) 24. (0.00002) RY*( 7)Cl 1 s( 8.08%)p 5.77( 46.61%)d 5.61( 45.31%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 98.78%)p 0.01( 0.63%)d 0.01( 0.59%) 28. (0.05809) RY*( 1)Cl 2 s( 0.00%)p 1.00( 46.53%)d 1.15( 53.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0211 -0.6818 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7312 0.0000 0.0000 0.0000 29. (0.05809) RY*( 2)Cl 2 s( 0.00%)p 1.00( 46.53%)d 1.15( 53.47%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0211 -0.6818 0.0000 0.0000 0.0000 0.0000 0.0000 0.7312 0.0000 0.0000 30. (0.00523) RY*( 3)Cl 2 s( 55.09%)p 0.24( 13.39%)d 0.57( 31.53%) 0.0000 0.0000 0.0808 0.7375 0.0212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2526 0.2646 0.0000 0.0000 0.0000 0.0000 -0.5615 31. (0.00023) RY*( 4)Cl 2 s( 36.17%)p 1.23( 44.34%)d 0.54( 19.49%) 0.0000 0.0000 -0.0309 0.6004 0.0168 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0694 -0.6622 0.0000 0.0000 0.0000 0.0000 0.4415 32. (0.00002) RY*( 5)Cl 2 s( 0.00%)p 1.00( 53.87%)d 0.86( 46.13%) 33. (0.00002) RY*( 6)Cl 2 s( 0.00%)p 1.00( 53.87%)d 0.86( 46.13%) 34. (0.00002) RY*( 7)Cl 2 s( 8.08%)p 5.77( 46.61%)d 5.61( 45.31%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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( 98.78%)p 0.01( 0.63%)d 0.01( 0.59%) 38. (0.00038) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 31.87%)p 2.05( 65.23%)d 0.09( 2.90%) 0.0000 0.0000 -0.5431 0.1542 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7963 -0.1351 0.0000 0.0000 0.0000 0.0000 -0.1703 ( 50.00%) -0.7071*Cl 2 s( 31.87%)p 2.05( 65.23%)d 0.09( 2.90%) 0.0000 0.0000 -0.5431 0.1542 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7963 0.1351 0.0000 0.0000 0.0000 0.0000 -0.1703 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 ======================================================================================== 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 1)Cl 2 -- -- 180.0 0.0 -- -- -- -- 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 1. BD ( 1)Cl 1 -Cl 2 / 20. RY*( 3)Cl 1 2.07 2.06 0.058 1. BD ( 1)Cl 1 -Cl 2 / 30. RY*( 3)Cl 2 2.07 2.06 0.058 2. CR ( 1)Cl 1 / 30. RY*( 3)Cl 2 1.05 100.42 0.290 3. CR ( 2)Cl 1 / 21. RY*( 4)Cl 1 0.79 11.30 0.084 3. CR ( 2)Cl 1 / 30. RY*( 3)Cl 2 8.77 11.10 0.279 6. CR ( 5)Cl 1 / 30. RY*( 3)Cl 2 1.12 7.74 0.083 6. CR ( 5)Cl 1 / 38. BD*( 1)Cl 1 -Cl 2 0.89 7.95 0.075 7. CR ( 1)Cl 2 / 20. RY*( 3)Cl 1 1.05 100.42 0.290 8. CR ( 2)Cl 2 / 20. RY*( 3)Cl 1 8.77 11.10 0.279 8. CR ( 2)Cl 2 / 31. RY*( 4)Cl 2 0.79 11.30 0.084 11. CR ( 5)Cl 2 / 20. RY*( 3)Cl 1 1.12 7.74 0.083 11. CR ( 5)Cl 2 / 38. BD*( 1)Cl 1 -Cl 2 0.89 7.95 0.075 12. LP ( 1)Cl 1 / 30. RY*( 3)Cl 2 7.68 1.43 0.093 13. LP ( 2)Cl 1 / 18. RY*( 1)Cl 1 0.64 0.98 0.022 13. LP ( 2)Cl 1 / 22. RY*( 5)Cl 1 1.16 1.17 0.033 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 37.49 0.98 0.171 13. LP ( 2)Cl 1 / 32. RY*( 5)Cl 2 2.18 1.17 0.046 14. LP ( 3)Cl 1 / 19. RY*( 2)Cl 1 0.64 0.98 0.022 14. LP ( 3)Cl 1 / 23. RY*( 6)Cl 1 1.16 1.17 0.033 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 37.49 0.98 0.171 14. LP ( 3)Cl 1 / 33. RY*( 6)Cl 2 2.18 1.17 0.046 15. LP ( 1)Cl 2 / 20. RY*( 3)Cl 1 7.68 1.43 0.093 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 37.49 0.98 0.171 16. LP ( 2)Cl 2 / 22. RY*( 5)Cl 1 2.18 1.17 0.046 16. LP ( 2)Cl 2 / 28. RY*( 1)Cl 2 0.64 0.98 0.022 16. LP ( 2)Cl 2 / 32. RY*( 5)Cl 2 1.16 1.17 0.033 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 37.49 0.98 0.171 17. LP ( 3)Cl 2 / 23. RY*( 6)Cl 1 2.18 1.17 0.046 17. LP ( 3)Cl 2 / 29. RY*( 2)Cl 2 0.64 0.98 0.022 17. LP ( 3)Cl 2 / 33. RY*( 6)Cl 2 1.16 1.17 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -1.58830 20(g),30(g) 2. CR ( 1)Cl 1 2.00000 -99.95234 30(v) 3. CR ( 2)Cl 1 1.99904 -10.63486 30(v),21(g) 4. CR ( 3)Cl 1 1.99979 -7.25500 5. CR ( 4)Cl 1 1.99979 -7.25500 6. CR ( 5)Cl 1 1.99940 -7.26819 30(v),38(g) 7. CR ( 1)Cl 2 2.00000 -99.95234 20(v) 8. CR ( 2)Cl 2 1.99904 -10.63486 20(v),31(g) 9. CR ( 3)Cl 2 1.99979 -7.25500 10. CR ( 4)Cl 2 1.99979 -7.25500 11. CR ( 5)Cl 2 1.99940 -7.26819 20(v),38(g) 12. LP ( 1)Cl 1 1.99589 -0.95982 30(v) 13. LP ( 2)Cl 1 1.94210 -0.39281 28(v),32(v),22(g),18(g) 14. LP ( 3)Cl 1 1.94210 -0.39281 29(v),33(v),23(g),19(g) 15. LP ( 1)Cl 2 1.99589 -0.95982 20(v) 16. LP ( 2)Cl 2 1.94210 -0.39281 18(v),22(v),32(g),28(g) 17. LP ( 3)Cl 2 1.94210 -0.39281 19(v),23(v),33(g),29(g) 18. RY*( 1)Cl 1 0.05809 0.58894 19. RY*( 2)Cl 1 0.05809 0.58894 20. RY*( 3)Cl 1 0.00523 0.46846 21. RY*( 4)Cl 1 0.00023 0.66225 22. RY*( 5)Cl 1 0.00002 0.77806 23. RY*( 6)Cl 1 0.00002 0.77806 24. RY*( 7)Cl 1 0.00002 1.19914 25. RY*( 8)Cl 1 0.00000 0.79046 26. RY*( 9)Cl 1 0.00000 0.79046 27. RY*( 10)Cl 1 0.00000 4.21771 28. RY*( 1)Cl 2 0.05809 0.58894 29. RY*( 2)Cl 2 0.05809 0.58894 30. RY*( 3)Cl 2 0.00523 0.46846 31. RY*( 4)Cl 2 0.00023 0.66225 32. RY*( 5)Cl 2 0.00002 0.77806 33. RY*( 6)Cl 2 0.00002 0.77806 34. RY*( 7)Cl 2 0.00002 1.19914 35. RY*( 8)Cl 2 0.00000 0.79046 36. RY*( 9)Cl 2 0.00000 0.79046 37. RY*( 10)Cl 2 0.00000 4.21771 38. BD*( 1)Cl 1 -Cl 2 0.00038 0.68090 ------------------------------- Total Lewis 33.75622 ( 99.2830%) Valence non-Lewis 0.00038 ( 0.0011%) Rydberg non-Lewis 0.24339 ( 0.7159%) ------------------------------- 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 2.026576188 2 17 0.000000000 0.000000000 -2.026576188 ------------------------------------------------------------------- Cartesian Forces: Max 2.026576188 RMS 1.170044307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.026576188 RMS 2.026576188 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 17.34000 ITU= 0 Eigenvalues --- 17.34000 RFO step: Lambda=-2.33702098D-01 EMin= 1.73400000D+01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08154262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.53D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 2.02658 0.00000 0.11532 0.11532 2.57196 Item Value Threshold Converged? Maximum Force 2.026576 0.000450 NO RMS Force 2.026576 0.000300 NO Maximum Displacement 0.057659 0.001800 NO RMS Displacement 0.081543 0.001200 NO Predicted change in Energy=-1.184050D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.680512 2 17 0 0.000000 0.000000 -0.680512 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.680512 2 17 0 0.000000 0.000000 -0.680512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.6039384 15.6039384 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 112.3655506090 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= 9.32D-03 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: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -919.798706966 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 1.9989 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 1.526819216 2 17 0.000000000 0.000000000 -1.526819216 ------------------------------------------------------------------- Cartesian Forces: Max 1.526819216 RMS 0.881509486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.526819216 RMS 1.526819216 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.04D-01 DEPred=-1.18D-01 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D-01 3.4596D-01 Trust test= 1.72D+00 RLast= 1.15D-01 DXMaxT set to 3.46D-01 The second derivative matrix: R1 R1 4.33370 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.429 exceeds DXMaxT= 0.346 scaled by 0.484 Quartic linear search produced a step of 6.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.49191210 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.29191210 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.09191210 Iteration 4 RMS(Cart)= 0.06499167 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.12D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57196 1.52682 0.69191 0.00000 0.69191 3.26387 Item Value Threshold Converged? Maximum Force 1.526819 0.000450 NO RMS Force 1.526819 0.000300 NO Maximum Displacement 0.345956 0.001800 NO RMS Displacement 0.489256 0.001200 NO Predicted change in Energy=-1.906100D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.863584 2 17 0 0.000000 0.000000 -0.863584 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.863584 2 17 0 0.000000 0.000000 -0.863584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.6893931 9.6893931 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 88.5450642503 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= 2.61D-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: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.294770018 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0021 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 0.240314773 2 17 0.000000000 0.000000000 -0.240314773 ------------------------------------------------------------------- Cartesian Forces: Max 0.240314773 RMS 0.138745799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.240314773 RMS 0.240314773 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 1.85935 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 1.049 exceeds DXMaxT= 0.346 scaled by 0.660 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.49191210 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.29191210 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.09191210 Iteration 4 RMS(Cart)= 0.06499167 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.12D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26387 0.24031 0.69191 0.00000 0.69191 3.95579 Item Value Threshold Converged? Maximum Force 0.240315 0.000450 NO RMS Force 0.240315 0.000300 NO Maximum Displacement 0.345956 0.001800 NO RMS Displacement 0.489256 0.001200 NO Predicted change in Energy=-2.787973D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.046656 2 17 0 0.000000 0.000000 -1.046656 --------------------------------------------------------------------- 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 1.046656 2 17 0 0.000000 0.000000 -1.046656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.5962602 6.5962602 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 73.0575257179 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: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349092457 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 -0.015423797 2 17 0.000000000 0.000000000 0.015423797 ------------------------------------------------------------------- Cartesian Forces: Max 0.015423797 RMS 0.008904933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015423797 RMS 0.015423797 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R1 0.36961 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.36961 RFO step: Lambda= 0.00000000D+00 EMin= 3.69611357D-01 Quartic linear search produced a step of -0.15389. Iteration 1 RMS(Cart)= 0.07529245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95579 -0.01542 -0.10648 0.00000 -0.10648 3.84931 Item Value Threshold Converged? Maximum Force 0.015424 0.000450 NO RMS Force 0.015424 0.000300 NO Maximum Displacement 0.053240 0.001800 NO RMS Displacement 0.075292 0.001200 NO Predicted change in Energy=-4.529895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.018483 2 17 0 0.000000 0.000000 -1.018483 --------------------------------------------------------------------- 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 1.018483 2 17 0 0.000000 0.000000 -1.018483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9662393 6.9662393 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.0784441411 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: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349871915 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.001590558 2 17 0.000000000 0.000000000 -0.001590558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001590558 RMS 0.000918309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001590558 RMS 0.001590558 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.79D-04 DEPred=-4.53D-04 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.8183D-01 3.1944D-01 Trust test= 1.72D+00 RLast= 1.06D-01 DXMaxT set to 3.46D-01 The second derivative matrix: R1 R1 0.15979 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15979 RFO step: Lambda= 0.00000000D+00 EMin= 1.59789812D-01 Quartic linear search produced a step of -0.08250. Iteration 1 RMS(Cart)= 0.00621132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.69D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84931 0.00159 0.00878 0.00000 0.00878 3.85809 Item Value Threshold Converged? Maximum Force 0.001591 0.000450 NO RMS Force 0.001591 0.000300 NO Maximum Displacement 0.004392 0.001800 NO RMS Displacement 0.006211 0.001200 NO Predicted change in Energy=-7.806905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020807 2 17 0 0.000000 0.000000 -1.020807 --------------------------------------------------------------------- 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 1.020807 2 17 0 0.000000 0.000000 -1.020807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9345538 6.9345538 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 74.9075050344 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: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.349878865 A.U. after 6 cycles NFock= 6 Conv=0.85D-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 -0.000002094 2 17 0.000000000 0.000000000 0.000002094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002094 RMS 0.000002094 Search for a local minimum. Step number 6 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 5 6 DE= -6.95D-06 DEPred=-7.81D-06 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 8.78D-03 DXNew= 5.8183D-01 2.6352D-02 Trust test= 8.90D-01 RLast= 8.78D-03 DXMaxT set to 3.46D-01 The second derivative matrix: R1 R1 0.18131 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.18131 RFO step: Lambda= 0.00000000D+00 EMin= 1.81310220D-01 Quartic linear search produced a step of -0.00133. Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.58D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85809 0.00000 -0.00001 0.00000 -0.00001 3.85808 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.208990D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020807 2 17 0 0.000000 0.000000 -1.020807 --------------------------------------------------------------------- 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 1.020807 2 17 0 0.000000 0.000000 -1.020807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9345538 6.9345538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93316 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14202 0.31749 0.36768 0.40554 0.40554 Alpha virt. eigenvalues -- 0.40830 0.45496 0.45496 0.50907 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25632 4.11825 Alpha virt. eigenvalues -- 4.21380 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70085 0.00000 0.00000 0.70092 4 2PY 0.00000 0.00000 0.70085 0.70092 0.00000 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00128 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01991 0.00000 0.00000 0.01960 8 3PY 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4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00618 0.00000 0.00000 -0.00477 31 4PY 0.00000 0.00000 0.00618 -0.00477 0.00000 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00027 0.00000 0.00000 0.00029 38 5YZ 0.00000 0.00000 -0.00027 0.00029 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93316 -0.77745 -0.47393 -0.40696 -0.40696 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28257 -0.08073 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 5 2PZ 0.05182 -0.02660 -0.20298 0.00000 0.00000 6 3S 0.51038 0.58781 0.17694 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 9 3PZ -0.12648 0.06049 0.51939 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2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ -0.02198 0.00000 0.00000 2.05191 25 3S -0.47152 0.00000 0.00000 0.05308 1.28653 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 0.05487 0.00000 0.00000 -0.16804 -0.12561 29 4S -0.28601 0.00000 0.00000 0.04495 0.52764 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 -0.00698 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.00698 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 0.58064 29 4S 0.00000 0.00000 -0.12355 0.23025 30 4PX 0.59364 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.59364 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.19441 -0.04582 0.00000 33 5XX 0.00000 0.00000 -0.01655 -0.00567 0.00000 34 5YY 0.00000 0.00000 -0.01655 -0.00567 0.00000 35 5ZZ 0.00000 0.00000 0.06869 -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 0.06767 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 2.05191 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 -0.00004 0.00134 0.00000 0.00000 0.00037 30 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00034 0.00000 32 4PZ -0.00006 0.00191 0.00000 0.00000 -0.00211 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.28653 7 3PX 0.00000 1.13699 8 3PY 0.00000 0.00000 1.13699 9 3PZ 0.00000 0.00000 0.00000 0.58064 10 4S 0.43577 0.00000 0.00000 0.00000 0.23025 11 4PX 0.00000 0.37063 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37063 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12138 0.00000 14 5XX -0.01719 0.00000 0.00000 0.00000 -0.00345 15 5YY -0.01719 0.00000 0.00000 0.00000 -0.00345 16 5ZZ 0.00237 0.00000 0.00000 0.00000 -0.00394 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 0.00000 -0.00011 0.00134 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 -0.00150 0.00037 25 3S -0.00529 0.00000 0.00000 0.00152 -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 0.08867 -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 -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00227 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 0.06767 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 -0.01436 -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 -0.01947 -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 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58064 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78647 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23183 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78647 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23183 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 16.962894 0.037106 2 Cl 0.037106 16.962894 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): = 180.8649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3574 YY= -25.3574 ZZ= -22.3790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7030 YYYY= -27.7030 ZZZZ= -155.9898 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4769 YYZZ= -35.4769 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490750503442D+01 E-N=-2.336811225466D+03 KE= 9.176461935994D+02 Symmetry AG KE= 3.690120017013D+02 Symmetry B1G KE= 2.576412946889D-35 Symmetry B2G KE= 4.631634344302D+01 Symmetry B3G KE= 4.631634344302D+01 Symmetry AU KE= 7.060373467599D-35 Symmetry B1U KE= 3.649882777356D+02 Symmetry B2U KE= 4.550661363820D+01 Symmetry B3U KE= 4.550661363820D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602973 136.907351 2 (SGG)--O -101.602973 136.907294 3 (SGU)--O -9.518289 21.549333 4 (SGG)--O -9.518276 21.549943 5 (SGU)--O -7.285912 20.531997 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270451 20.556187 8 (PIG)--O -7.270451 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933157 2.935080 12 (SGU)--O -0.777451 3.505459 13 (SGG)--O -0.473935 2.569146 14 (PIU)--O -0.406959 2.193585 15 (PIU)--O -0.406959 2.193585 16 (PIG)--O -0.313597 2.601985 17 (PIG)--O -0.313597 2.601985 18 (SGU)--V -0.142024 3.042246 19 (SGG)--V 0.317490 2.231863 20 (SGU)--V 0.367679 2.675507 21 (PIU)--V 0.405535 2.777342 22 (PIU)--V 0.405535 2.777342 23 (SGG)--V 0.408297 2.078909 24 (PIG)--V 0.454964 2.583554 25 (PIG)--V 0.454964 2.583554 26 (SGU)--V 0.509065 2.275894 27 (PIU)--V 0.714106 2.496772 28 (PIU)--V 0.714106 2.496772 29 (SGG)--V 0.754495 3.133161 30 (DLTG)--V 0.817870 2.609295 31 (DLTG)--V 0.817872 2.609295 32 (DLTU)--V 0.842559 2.640824 33 (DLTU)--V 0.842561 2.640824 34 (PIG)--V 0.938295 2.784363 35 (PIG)--V 0.938295 2.784363 36 (SGU)--V 1.256324 3.069371 37 (SGG)--V 4.118248 15.014889 38 (SGU)--V 4.213803 14.943478 Total kinetic energy from orbitals= 9.176461935994D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78612 2 Cl 1 S Cor( 2S) 1.99994 -10.20144 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46455 5 Cl 1 S Ryd( 5S) 0.00000 4.14136 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46886 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88256 20 Cl 2 S Cor( 1S) 2.00000 -100.78612 21 Cl 2 S Cor( 2S) 1.99994 -10.20144 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46455 24 Cl 2 S Ryd( 5S) 0.00000 4.14136 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46886 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88256 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04065 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7108% of 14) Natural Minimal Basis 33.95935 ( 99.8804% of 34) Natural Rydberg Basis 0.04065 ( 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%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2378 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2378 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 -0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0990 0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62996 2. CR ( 1)Cl 1 2.00000 -100.78612 3. CR ( 2)Cl 1 1.99994 -10.20141 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28445 7. CR ( 1)Cl 2 2.00000 -100.78612 8. CR ( 2)Cl 2 1.99994 -10.20141 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28445 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71777 19. RY*( 2)Cl 1 0.00232 0.71777 20. RY*( 3)Cl 1 0.00016 0.78259 21. RY*( 4)Cl 1 0.00003 0.63793 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14352 25. RY*( 8)Cl 1 0.00000 0.53742 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53742 28. RY*( 1)Cl 2 0.00232 0.71777 29. RY*( 2)Cl 2 0.00232 0.71777 30. RY*( 3)Cl 2 0.00016 0.78259 31. RY*( 4)Cl 2 0.00003 0.63793 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14352 35. RY*( 8)Cl 2 0.00000 0.53742 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53742 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09216 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-118|FOpt|RB3LYP|6-31G(d,p)|Cl2|SYK2017|07-M ar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop(full,nbo)||Title Card Required||0,1|Cl,0.,0.,1.02080701 53|Cl,0.,0.,-1.0208070153||Version=EM64W-G09RevD.01|State=1-SGG|HF=-92 0.3498789|RMSD=8.502e-009|RMSF=1.209e-006|Dipole=0.,0.,0.|Quadrupole=- 0.7381254,-0.7381254,1.4762509,0.,0.,0.|PG=D*H [C*(Cl1.Cl1)]||@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 16:34:08 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,1.0208070153 Cl,0,0.,0.,-1.0208070153 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020807 2 17 0 0.000000 0.000000 -1.020807 --------------------------------------------------------------------- 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 1.020807 2 17 0 0.000000 0.000000 -1.020807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9345538 6.9345538 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 74.9075050344 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: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_Cl.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.349878865 A.U. after 1 cycles NFock= 1 Conv=0.69D-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 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93316 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14202 0.31749 0.36768 0.40554 0.40554 Alpha virt. eigenvalues -- 0.40830 0.45496 0.45496 0.50907 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25632 4.11825 Alpha virt. eigenvalues -- 4.21380 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70085 0.70092 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 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12 4PY 0.00000 0.31214 13 4PZ 0.00000 0.00000 0.06767 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 -0.01436 -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 -0.01947 -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 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58064 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78647 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23183 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78647 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23183 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 16.962894 0.037106 2 Cl 0.037106 16.962894 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): = 180.8649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3574 YY= -25.3574 ZZ= -22.3790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7030 YYYY= -27.7030 ZZZZ= -155.9898 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4769 YYZZ= -35.4769 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490750503442D+01 E-N=-2.336811224893D+03 KE= 9.176461933790D+02 Symmetry AG KE= 3.690120016540D+02 Symmetry B1G KE= 2.576413204812D-35 Symmetry B2G KE= 4.631634340268D+01 Symmetry B3G KE= 4.631634340268D+01 Symmetry AU KE= 7.060372944467D-35 Symmetry B1U KE= 3.649882776999D+02 Symmetry B2U KE= 4.550661360989D+01 Symmetry B3U KE= 4.550661360989D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602973 136.907351 2 (SGG)--O -101.602973 136.907294 3 (SGU)--O -9.518289 21.549333 4 (SGG)--O -9.518276 21.549943 5 (SGU)--O -7.285912 20.531997 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270451 20.556187 8 (PIG)--O -7.270451 20.556187 9 (PIU)--O -7.270427 20.559722 10 (PIU)--O -7.270427 20.559722 11 (SGG)--O -0.933157 2.935080 12 (SGU)--O -0.777451 3.505459 13 (SGG)--O -0.473935 2.569146 14 (PIU)--O -0.406959 2.193585 15 (PIU)--O -0.406959 2.193585 16 (PIG)--O -0.313597 2.601985 17 (PIG)--O -0.313597 2.601985 18 (SGU)--V -0.142024 3.042246 19 (SGG)--V 0.317490 2.231863 20 (SGU)--V 0.367679 2.675507 21 (PIU)--V 0.405535 2.777342 22 (PIU)--V 0.405535 2.777342 23 (SGG)--V 0.408297 2.078909 24 (PIG)--V 0.454964 2.583554 25 (PIG)--V 0.454964 2.583554 26 (SGU)--V 0.509065 2.275894 27 (PIU)--V 0.714106 2.496772 28 (PIU)--V 0.714106 2.496772 29 (SGG)--V 0.754495 3.133161 30 (DLTG)--V 0.817870 2.609295 31 (DLTG)--V 0.817872 2.609295 32 (DLTU)--V 0.842559 2.640824 33 (DLTU)--V 0.842561 2.640824 34 (PIG)--V 0.938295 2.784363 35 (PIG)--V 0.938295 2.784363 36 (SGU)--V 1.256324 3.069371 37 (SGG)--V 4.118248 15.014889 38 (SGU)--V 4.213803 14.943478 Total kinetic energy from orbitals= 9.176461933790D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.859 Approx polarizability: 13.737 0.000 13.737 0.000 0.000 58.356 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78612 2 Cl 1 S Cor( 2S) 1.99994 -10.20144 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46455 5 Cl 1 S Ryd( 5S) 0.00000 4.14136 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46886 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88256 20 Cl 2 S Cor( 1S) 2.00000 -100.78612 21 Cl 2 S Cor( 2S) 1.99994 -10.20144 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46455 24 Cl 2 S Ryd( 5S) 0.00000 4.14136 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46886 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88256 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04065 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7108% of 14) Natural Minimal Basis 33.95935 ( 99.8804% of 34) Natural Rydberg Basis 0.04065 ( 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%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2378 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2378 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 -0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0990 0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62996 2. CR ( 1)Cl 1 2.00000 -100.78612 3. CR ( 2)Cl 1 1.99994 -10.20141 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28445 7. CR ( 1)Cl 2 2.00000 -100.78612 8. CR ( 2)Cl 2 1.99994 -10.20141 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28445 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71777 19. RY*( 2)Cl 1 0.00232 0.71777 20. RY*( 3)Cl 1 0.00016 0.78259 21. RY*( 4)Cl 1 0.00003 0.63793 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14352 25. RY*( 8)Cl 1 0.00000 0.53742 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53742 28. RY*( 1)Cl 2 0.00232 0.71777 29. RY*( 2)Cl 2 0.00232 0.71777 30. RY*( 3)Cl 2 0.00016 0.78259 31. RY*( 4)Cl 2 0.00003 0.63793 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14352 35. RY*( 8)Cl 2 0.00000 0.53742 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53742 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09216 ------------------------------- Total Lewis 33.99034 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00966 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0065 -0.0060 -0.0060 9.5877 9.5877 520.4813 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 -- 520.4813 Red. masses -- 34.9689 Frc consts -- 5.5814 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 260.25340 260.25340 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) 0.33281 Rotational constant (GHZ): 6.934554 Zero-point vibrational energy 3113.2 (Joules/Mol) 0.74407 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.86 (Kelvin) Zero-point correction= 0.001186 (Hartree/Particle) Thermal correction to Energy= 0.003756 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346123 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.173 53.379 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.118 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319213D+10 9.504080 21.883954 Total V=0 0.112068D+11 10.049483 23.139791 Vib (Bot) 0.309987D+00 -0.508656 -1.171224 Vib (Bot) 1 0.309987D+00 -0.508656 -1.171224 Vib (V=0) 0.108830D+01 0.036747 0.084613 Vib (V=0) 1 0.108830D+01 0.036747 0.084613 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447934D+03 2.651214 6.104646 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000002097 2 17 0.000000000 0.000000000 0.000002097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002097 RMS 0.000001210 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002097 RMS 0.000002097 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 0.17925 ITU= 0 Eigenvalues --- 0.17925 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000827 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.58D-22 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85809 0.00000 0.00000 -0.00001 -0.00001 3.85808 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.226168D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d,p)|Cl2|SYK2017|07-M ar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|Cl,0.,0.,1.0208070153|Cl,0.,0.,- 1.0208070153||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498789|RMS D=6.876e-010|RMSF=1.210e-006|ZeroPoint=0.0011857|Thermal=0.0037556|Dip ole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.|Polar=10.7025985,0.,10.7025985,0.,0.,33.8591812|PG=D*H [C*(Cl 1.Cl1)]|NImag=0||0.00006082,0.,0.00006082,0.,0.,0.17924747,-0.00006082 ,0.,0.,0.00006082,0.,-0.00006082,0.,0.,0.00006082,0.,0.,-0.17924747,0. ,0.,0.17924747||0.,0.,0.00000210,0.,0.,-0.00000210|||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 16:34:58 2018.