Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1532. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2016 ****************************************** %chk=H:\year1\1styearlab\lulu_cl2_opt.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. 1.505 Cl 0. 0. -1.505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.01 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.505000 2 17 0 0.000000 0.000000 -1.505000 --------------------------------------------------------------------- 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 1.505000 2 17 0 0.000000 0.000000 -1.505000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.1903095 3.1903095 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 50.8080442799 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 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (DLTU) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.267233170 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.62018-101.62018 -9.52945 -9.52944 -7.29826 Alpha occ. eigenvalues -- -7.29825 -7.28193 -7.28193 -7.28191 -7.28191 Alpha occ. eigenvalues -- -0.84138 -0.82431 -0.39177 -0.36254 -0.36254 Alpha occ. eigenvalues -- -0.34836 -0.34836 Alpha virt. eigenvalues -- -0.28737 0.28454 0.34588 0.38731 0.38731 Alpha virt. eigenvalues -- 0.42747 0.46244 0.46244 0.54245 0.80930 Alpha virt. eigenvalues -- 0.81057 0.81057 0.81451 0.81451 0.83245 Alpha virt. eigenvalues -- 0.83245 0.83253 0.83253 0.90277 4.13550 Alpha virt. eigenvalues -- 4.18268 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGG)--O Eigenvalues -- -101.62018-101.62018 -9.52945 -9.52944 -7.29826 1 1 Cl 1S 0.70428 0.70428 -0.20132 -0.20133 -0.00045 2 2S 0.01071 0.01072 0.72302 0.72289 0.00171 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 -0.00001 -0.00002 -0.00150 -0.00154 0.70062 6 3S -0.01488 -0.01482 0.05176 0.05135 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 0.00002 0.00002 -0.00049 -0.00014 0.02058 10 4S 0.00119 0.00108 -0.00941 -0.00765 -0.00072 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 -0.00007 0.00000 0.00133 -0.00019 -0.00520 14 5XX 0.00533 0.00534 -0.01152 -0.01188 0.00019 15 5YY 0.00533 0.00534 -0.01152 -0.01188 0.00019 16 5ZZ 0.00535 0.00533 -0.01125 -0.01122 -0.00017 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 0.20132 -0.20133 -0.00045 21 2S -0.01071 0.01072 -0.72302 0.72289 0.00171 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00001 0.00002 -0.00150 0.00154 -0.70062 25 3S 0.01488 -0.01482 -0.05176 0.05135 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 0.00002 -0.00002 -0.00049 0.00014 -0.02058 29 4S -0.00119 0.00108 0.00941 -0.00765 -0.00072 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 -0.00007 0.00000 0.00133 0.00019 0.00520 33 5XX -0.00533 0.00534 0.01152 -0.01188 0.00019 34 5YY -0.00533 0.00534 0.01152 -0.01188 0.00019 35 5ZZ -0.00535 0.00533 0.01125 -0.01122 -0.00017 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 (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.29825 -7.28193 -7.28193 -7.28191 -7.28191 1 1 Cl 1S -0.00046 0.00000 0.00000 0.00000 0.00000 2 2S 0.00148 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70095 0.00000 0.70101 0.00000 4 2PY 0.00000 0.00000 0.70095 0.00000 0.70101 5 2PZ 0.70060 0.00000 0.00000 0.00000 0.00000 6 3S -0.00058 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01960 0.00000 0.01927 0.00000 8 3PY 0.00000 0.00000 0.01960 0.00000 0.01927 9 3PZ 0.02091 0.00000 0.00000 0.00000 0.00000 10 4S 0.00236 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00555 0.00000 -0.00478 0.00000 12 4PY 0.00000 0.00000 -0.00555 0.00000 -0.00478 13 4PZ -0.00762 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00040 0.00000 0.00000 0.00000 0.00000 15 5YY -0.00040 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00006 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00001 0.00000 -0.00013 0.00000 19 5YZ 0.00000 0.00000 -0.00001 0.00000 -0.00013 20 2 Cl 1S 0.00046 0.00000 0.00000 0.00000 0.00000 21 2S -0.00148 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70095 0.00000 0.70101 0.00000 23 2PY 0.00000 0.00000 -0.70095 0.00000 0.70101 24 2PZ 0.70060 0.00000 0.00000 0.00000 0.00000 25 3S 0.00058 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01960 0.00000 0.01927 0.00000 27 3PY 0.00000 0.00000 -0.01960 0.00000 0.01927 28 3PZ 0.02091 0.00000 0.00000 0.00000 0.00000 29 4S -0.00236 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00555 0.00000 -0.00478 0.00000 31 4PY 0.00000 0.00000 0.00555 0.00000 -0.00478 32 4PZ -0.00762 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00040 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00040 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00006 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00001 0.00000 0.00013 0.00000 38 5YZ 0.00000 0.00000 -0.00001 0.00000 0.00013 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.84138 -0.82431 -0.39177 -0.36254 -0.36254 1 1 Cl 1S 0.06098 0.06230 0.00503 0.00000 0.00000 2 2S -0.27401 -0.27923 -0.02051 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.20282 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.20282 5 2PZ 0.00598 -0.00430 -0.19679 0.00000 0.00000 6 3S 0.56334 0.57964 0.05711 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.52283 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.52283 9 3PZ -0.01389 0.00992 0.50183 0.00000 0.00000 10 4S 0.22058 0.22296 0.00902 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.27051 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.27051 13 4PZ -0.00725 0.00499 0.25705 0.00000 0.00000 14 5XX -0.01271 -0.01084 0.00500 0.00000 0.00000 15 5YY -0.01271 -0.01084 0.00500 0.00000 0.00000 16 5ZZ 0.00333 -0.00040 -0.01018 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00381 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00381 20 2 Cl 1S 0.06098 -0.06230 0.00503 0.00000 0.00000 21 2S -0.27401 0.27923 -0.02051 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.20282 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.20282 24 2PZ -0.00598 -0.00430 0.19679 0.00000 0.00000 25 3S 0.56334 -0.57964 0.05711 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.52283 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.52283 28 3PZ 0.01389 0.00992 -0.50183 0.00000 0.00000 29 4S 0.22058 -0.22296 0.00902 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.27051 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.27051 32 4PZ 0.00725 0.00499 -0.25705 0.00000 0.00000 33 5XX -0.01271 0.01084 0.00500 0.00000 0.00000 34 5YY -0.01271 0.01084 0.00500 0.00000 0.00000 35 5ZZ 0.00333 0.00040 -0.01018 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00381 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00381 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.34836 -0.34836 -0.28737 0.28454 0.34588 1 1 Cl 1S 0.00000 0.00000 -0.00502 -0.05145 -0.04190 2 2S 0.00000 0.00000 0.02007 0.08625 0.06447 3 2PX -0.20893 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.20893 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21599 -0.04212 0.12625 6 3S 0.00000 0.00000 -0.05916 -0.97999 -0.81951 7 3PX 0.54198 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.54198 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.56074 0.13788 -0.48388 10 4S 0.00000 0.00000 -0.00742 1.12506 0.96613 11 4PX 0.27129 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.27129 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.29834 -0.03512 0.53782 14 5XX 0.00000 0.00000 -0.00390 -0.07750 -0.05030 15 5YY 0.00000 0.00000 -0.00390 -0.07750 -0.05030 16 5ZZ 0.00000 0.00000 0.00881 -0.02650 -0.05114 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00189 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00189 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00502 -0.05145 0.04190 21 2S 0.00000 0.00000 -0.02007 0.08625 -0.06447 22 2PX 0.20893 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.20893 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21599 0.04212 0.12625 25 3S 0.00000 0.00000 0.05916 -0.97999 0.81951 26 3PX -0.54198 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.54198 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.56074 -0.13788 -0.48388 29 4S 0.00000 0.00000 0.00742 1.12506 -0.96613 30 4PX -0.27129 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.27129 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.29834 0.03512 0.53782 33 5XX 0.00000 0.00000 0.00390 -0.07750 0.05030 34 5YY 0.00000 0.00000 0.00390 -0.07750 0.05030 35 5ZZ 0.00000 0.00000 -0.00881 -0.02650 0.05114 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00189 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00189 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.38731 0.38731 0.42747 0.46244 0.46244 1 1 Cl 1S 0.00000 0.00000 0.00733 0.00000 0.00000 2 2S 0.00000 0.00000 0.00204 0.00000 0.00000 3 2PX 0.20995 0.00000 0.00000 0.20852 0.00000 4 2PY 0.00000 0.20995 0.00000 0.00000 0.20852 5 2PZ 0.00000 0.00000 -0.21659 0.00000 0.00000 6 3S 0.00000 0.00000 0.17577 0.00000 0.00000 7 3PX -0.80169 0.00000 0.00000 -0.82054 0.00000 8 3PY 0.00000 -0.80169 0.00000 0.00000 -0.82054 9 3PZ 0.00000 0.00000 0.81906 0.00000 0.00000 10 4S 0.00000 0.00000 -0.31905 0.00000 0.00000 11 4PX 0.82146 0.00000 0.00000 0.94263 0.00000 12 4PY 0.00000 0.82146 0.00000 0.00000 0.94263 13 4PZ 0.00000 0.00000 -0.76315 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.01460 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.01460 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.08708 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.03449 0.00000 0.00000 0.05478 0.00000 19 5YZ 0.00000 -0.03449 0.00000 0.00000 0.05478 20 2 Cl 1S 0.00000 0.00000 0.00733 0.00000 0.00000 21 2S 0.00000 0.00000 0.00204 0.00000 0.00000 22 2PX 0.20995 0.00000 0.00000 -0.20852 0.00000 23 2PY 0.00000 0.20995 0.00000 0.00000 -0.20852 24 2PZ 0.00000 0.00000 0.21659 0.00000 0.00000 25 3S 0.00000 0.00000 0.17577 0.00000 0.00000 26 3PX -0.80169 0.00000 0.00000 0.82054 0.00000 27 3PY 0.00000 -0.80169 0.00000 0.00000 0.82054 28 3PZ 0.00000 0.00000 -0.81906 0.00000 0.00000 29 4S 0.00000 0.00000 -0.31905 0.00000 0.00000 30 4PX 0.82146 0.00000 0.00000 -0.94263 0.00000 31 4PY 0.00000 0.82146 0.00000 0.00000 -0.94263 32 4PZ 0.00000 0.00000 0.76315 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.01460 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.01460 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.08708 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.03449 0.00000 0.00000 0.05478 0.00000 38 5YZ 0.00000 0.03449 0.00000 0.00000 0.05478 26 27 28 29 30 (SGU)--V (SGG)--V (PIU)--V (PIU)--V (PIG)--V Eigenvalues -- 0.54245 0.80930 0.81057 0.81057 0.81451 1 1 Cl 1S -0.02895 0.00213 0.00000 0.00000 0.00000 2 2S 0.01265 -0.00289 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.01158 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.01158 -0.01840 5 2PZ -0.14644 0.02656 0.00000 0.00000 0.00000 6 3S -0.65732 0.04848 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.04684 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04684 0.07522 9 3PZ 0.62425 -0.10716 0.00000 0.00000 0.00000 10 4S 1.01505 -0.04881 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.05721 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.05721 -0.09423 13 4PZ -0.98936 0.11834 0.00000 0.00000 0.00000 14 5XX 0.09340 -0.35250 0.00000 0.00000 0.00000 15 5YY 0.09340 -0.35250 0.00000 0.00000 0.00000 16 5ZZ -0.34482 0.70301 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.70633 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.70633 0.70517 20 2 Cl 1S 0.02895 0.00213 0.00000 0.00000 0.00000 21 2S -0.01265 -0.00289 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.01158 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.01158 0.01840 24 2PZ -0.14644 -0.02656 0.00000 0.00000 0.00000 25 3S 0.65732 0.04848 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.04684 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.04684 -0.07522 28 3PZ 0.62425 0.10716 0.00000 0.00000 0.00000 29 4S -1.01505 -0.04881 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.05721 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.05721 0.09423 32 4PZ -0.98936 -0.11834 0.00000 0.00000 0.00000 33 5XX -0.09340 -0.35250 0.00000 0.00000 0.00000 34 5YY -0.09340 -0.35250 0.00000 0.00000 0.00000 35 5ZZ 0.34482 0.70301 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.70633 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.70633 0.70517 31 32 33 34 35 (PIG)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- Eigenvalues -- 0.81451 0.83245 0.83245 0.83253 0.83253 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.01840 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.07522 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX -0.09423 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.61237 0.00000 0.61237 15 5YY 0.00000 0.00000 -0.61237 0.00000 -0.61237 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.70710 0.00000 0.70711 0.00000 18 5XZ 0.70517 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 0.01840 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 0.00000 0.00000 0.00000 0.00000 26 3PX -0.07522 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.09423 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.61237 0.00000 -0.61237 34 5YY 0.00000 0.00000 -0.61237 0.00000 0.61237 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.70710 0.00000 -0.70711 0.00000 37 5XZ 0.70517 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 0.90277 4.13550 4.18268 1 1 Cl 1S -0.01763 0.12192 0.12073 2 2S 0.01248 -0.56622 -0.57254 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ -0.07811 0.00052 -0.00668 6 3S -0.41571 3.90903 3.87999 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.34789 -0.00499 0.03611 10 4S 0.58061 0.03287 0.13497 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 13 4PZ -0.59792 0.01538 -0.08406 14 5XX -0.33623 -1.71945 -1.74707 15 5YY -0.33623 -1.71945 -1.74707 16 5ZZ 0.63697 -1.72532 -1.72330 17 5XY 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 20 2 Cl 1S 0.01763 0.12192 -0.12073 21 2S -0.01248 -0.56622 0.57254 22 2PX 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 24 2PZ -0.07811 -0.00052 -0.00668 25 3S 0.41571 3.90903 -3.87999 26 3PX 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 28 3PZ 0.34789 0.00499 0.03611 29 4S -0.58061 0.03287 -0.13497 30 4PX 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 32 4PZ -0.59792 -0.01538 -0.08406 33 5XX 0.33623 -1.71945 1.74707 34 5YY 0.33623 -1.71945 1.74707 35 5ZZ -0.63697 -1.72532 1.72330 36 5XY 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16142 2 2S -0.62044 2.39807 3 2PX 0.00000 0.00000 2.13506 4 2PY 0.00000 0.00000 0.00000 2.13506 5 2PZ -0.00188 0.00728 0.00000 0.00000 2.04099 6 3S 0.05815 -0.48633 0.00000 0.00000 -0.02174 7 3PX 0.00000 0.00000 -0.38407 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.38407 0.00000 9 3PZ 0.00486 -0.01929 0.00000 0.00000 -0.13962 10 4S 0.06483 -0.27038 0.00000 0.00000 -0.00048 11 4PX 0.00000 0.00000 -0.23756 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.23756 0.00000 13 4PZ 0.00178 -0.00775 0.00000 0.00000 -0.11926 14 5XX 0.02159 -0.02079 0.00000 0.00000 -0.00225 15 5YY 0.02159 -0.02079 0.00000 0.00000 -0.00225 16 5ZZ 0.02434 -0.03345 0.00000 0.00000 0.00379 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00055 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00055 0.00000 20 2 Cl 1S -0.00026 0.00121 0.00000 0.00000 -0.00068 21 2S 0.00121 -0.00532 0.00000 0.00000 0.00265 22 2PX 0.00000 0.00000 -0.00486 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00486 0.00000 24 2PZ 0.00068 -0.00265 0.00000 0.00000 -0.07755 25 3S -0.00271 0.01204 0.00000 0.00000 -0.00982 26 3PX 0.00000 0.00000 0.01393 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.01393 0.00000 28 3PZ -0.00199 0.00692 0.00000 0.00000 0.19805 29 4S -0.00164 0.00579 0.00000 0.00000 -0.00332 30 4PX 0.00000 0.00000 0.00472 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00472 0.00000 32 4PZ -0.00179 0.00597 0.00000 0.00000 0.09780 33 5XX 0.00000 0.00019 0.00000 0.00000 -0.00139 34 5YY 0.00000 0.00019 0.00000 0.00000 -0.00139 35 5ZZ 0.00031 -0.00160 0.00000 0.00000 0.00388 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00217 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00217 0.00000 6 7 8 9 10 6 3S 1.32472 7 3PX 0.00000 1.13570 8 3PY 0.00000 0.00000 1.13570 9 3PZ 0.05307 0.00000 0.00000 0.50598 10 4S 0.50621 0.00000 0.00000 0.00743 0.19721 11 4PX 0.00000 0.57652 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.57652 0.00000 0.00000 13 4PZ 0.02710 0.00000 0.00000 0.25776 0.00361 14 5XX -0.02904 0.00000 0.00000 0.00517 -0.00993 15 5YY -0.02904 0.00000 0.00000 0.00517 -0.00993 16 5ZZ -0.00051 0.00000 0.00000 -0.01031 0.00151 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00194 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00194 0.00000 0.00000 20 2 Cl 1S -0.00271 0.00000 0.00000 0.00199 -0.00164 21 2S 0.01204 0.00000 0.00000 -0.00692 0.00579 22 2PX 0.00000 0.01393 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.01393 0.00000 0.00000 24 2PZ 0.00982 0.00000 0.00000 0.19805 0.00332 25 3S -0.03083 0.00000 0.00000 0.03023 -0.00872 26 3PX 0.00000 -0.04083 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.04083 0.00000 0.00000 28 3PZ -0.03023 0.00000 0.00000 -0.50384 0.00163 29 4S -0.00872 0.00000 0.00000 -0.00163 -0.00202 30 4PX 0.00000 -0.01118 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01118 0.00000 0.00000 32 4PZ -0.01524 0.00000 0.00000 -0.25820 0.00071 33 5XX -0.00122 0.00000 0.00000 0.00561 -0.00072 34 5YY -0.00122 0.00000 0.00000 0.00561 -0.00072 35 5ZZ 0.00306 0.00000 0.00000 -0.01032 0.00142 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00603 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00603 0.00000 0.00000 11 12 13 14 15 11 4PX 0.29365 12 4PY 0.00000 0.29365 13 4PZ 0.00000 0.00000 0.13248 14 5XX 0.00000 0.00000 0.00263 0.00127 15 5YY 0.00000 0.00000 0.00263 0.00127 0.00127 16 5ZZ 0.00000 0.00000 -0.00531 0.00046 0.00046 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00103 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00103 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00179 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00597 0.00019 0.00019 22 2PX 0.00472 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00472 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.09780 0.00139 0.00139 25 3S 0.00000 0.00000 0.01524 -0.00122 -0.00122 26 3PX -0.01118 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01118 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.25820 -0.00561 -0.00561 29 4S 0.00000 0.00000 -0.00071 -0.00072 -0.00072 30 4PX -0.00086 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.00086 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.13214 -0.00289 -0.00289 33 5XX 0.00000 0.00000 0.00289 0.00016 0.00016 34 5YY 0.00000 0.00000 0.00289 0.00016 0.00016 35 5ZZ 0.00000 0.00000 -0.00524 -0.00019 -0.00019 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00308 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00308 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00085 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00004 19 5YZ 0.00000 0.00000 0.00000 0.00004 20 2 Cl 1S 0.00031 0.00000 0.00000 0.00000 2.16142 21 2S -0.00160 0.00000 0.00000 0.00000 -0.62044 22 2PX 0.00000 0.00000 0.00217 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00217 0.00000 24 2PZ -0.00388 0.00000 0.00000 0.00000 0.00188 25 3S 0.00306 0.00000 0.00000 0.00000 0.05815 26 3PX 0.00000 0.00000 -0.00603 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.00603 0.00000 28 3PZ 0.01032 0.00000 0.00000 0.00000 -0.00486 29 4S 0.00142 0.00000 0.00000 0.00000 0.06483 30 4PX 0.00000 0.00000 -0.00308 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00308 0.00000 32 4PZ 0.00524 0.00000 0.00000 0.00000 -0.00178 33 5XX -0.00019 0.00000 0.00000 0.00000 0.02159 34 5YY -0.00019 0.00000 0.00000 0.00000 0.02159 35 5ZZ 0.00023 0.00000 0.00000 0.00000 0.02434 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 21 22 23 24 25 21 2S 2.39807 22 2PX 0.00000 2.13506 23 2PY 0.00000 0.00000 2.13506 24 2PZ -0.00728 0.00000 0.00000 2.04099 25 3S -0.48633 0.00000 0.00000 0.02174 1.32472 26 3PX 0.00000 -0.38407 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.38407 0.00000 0.00000 28 3PZ 0.01929 0.00000 0.00000 -0.13962 -0.05307 29 4S -0.27038 0.00000 0.00000 0.00048 0.50621 30 4PX 0.00000 -0.23756 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.23756 0.00000 0.00000 32 4PZ 0.00775 0.00000 0.00000 -0.11926 -0.02710 33 5XX -0.02079 0.00000 0.00000 0.00225 -0.02904 34 5YY -0.02079 0.00000 0.00000 0.00225 -0.02904 35 5ZZ -0.03345 0.00000 0.00000 -0.00379 -0.00051 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00055 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.00055 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13570 27 3PY 0.00000 1.13570 28 3PZ 0.00000 0.00000 0.50598 29 4S 0.00000 0.00000 -0.00743 0.19721 30 4PX 0.57652 0.00000 0.00000 0.00000 0.29365 31 4PY 0.00000 0.57652 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.25776 -0.00361 0.00000 33 5XX 0.00000 0.00000 -0.00517 -0.00993 0.00000 34 5YY 0.00000 0.00000 -0.00517 -0.00993 0.00000 35 5ZZ 0.00000 0.00000 0.01031 0.00151 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00194 0.00000 0.00000 0.00000 0.00103 38 5YZ 0.00000 0.00194 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.29365 32 4PZ 0.00000 0.13248 33 5XX 0.00000 -0.00263 0.00127 34 5YY 0.00000 -0.00263 0.00127 0.00127 35 5ZZ 0.00000 0.00531 0.00046 0.00046 0.00085 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 0.00103 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00004 38 5YZ 0.00000 0.00000 0.00004 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16142 2 2S -0.16578 2.39807 3 2PX 0.00000 0.00000 2.13506 4 2PY 0.00000 0.00000 0.00000 2.13506 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.04099 6 3S 0.00065 -0.16332 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12499 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12499 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04544 10 4S 0.00221 -0.06912 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01696 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01696 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00851 14 5XX 0.00006 -0.00319 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00319 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00513 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 29 4S 0.00000 0.00002 0.00000 0.00000 0.00001 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00008 0.00000 0.00000 -0.00066 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 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.32472 7 3PX 0.00000 1.13570 8 3PY 0.00000 0.00000 1.13570 9 3PZ 0.00000 0.00000 0.00000 0.50598 10 4S 0.41807 0.00000 0.00000 0.00000 0.19721 11 4PX 0.00000 0.35994 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.35994 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.16093 0.00000 14 5XX -0.02108 0.00000 0.00000 0.00000 -0.00604 15 5YY -0.02108 0.00000 0.00000 0.00000 -0.00604 16 5ZZ -0.00037 0.00000 0.00000 0.00000 0.00092 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 0.00002 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 -0.00001 0.00001 25 3S -0.00004 0.00000 0.00000 -0.00010 -0.00024 26 3PX 0.00000 -0.00003 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 28 3PZ -0.00010 0.00000 0.00000 0.00407 0.00006 29 4S -0.00024 0.00000 0.00000 0.00006 -0.00020 30 4PX 0.00000 -0.00021 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00021 0.00000 0.00000 32 4PZ -0.00132 0.00000 0.00000 0.02851 0.00015 33 5XX 0.00000 0.00000 0.00000 0.00000 -0.00001 34 5YY 0.00000 0.00000 0.00000 0.00000 -0.00001 35 5ZZ 0.00000 0.00000 0.00000 0.00004 0.00004 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 11 12 13 14 15 11 4PX 0.29365 12 4PY 0.00000 0.29365 13 4PZ 0.00000 0.00000 0.13248 14 5XX 0.00000 0.00000 0.00000 0.00127 15 5YY 0.00000 0.00000 0.00000 0.00042 0.00127 16 5ZZ 0.00000 0.00000 0.00000 0.00015 0.00015 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 0.00008 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 -0.00066 0.00000 0.00000 25 3S 0.00000 0.00000 -0.00132 0.00000 0.00000 26 3PX -0.00021 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00021 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.02851 0.00000 0.00000 29 4S 0.00000 0.00000 0.00015 -0.00001 -0.00001 30 4PX -0.00009 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.00009 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.04753 -0.00013 -0.00013 33 5XX 0.00000 0.00000 -0.00013 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00013 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00050 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00005 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00005 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00085 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00004 19 5YZ 0.00000 0.00000 0.00000 0.00004 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16142 21 2S 0.00000 0.00000 0.00000 0.00000 -0.16578 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 0.00000 0.00000 0.00000 0.00065 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 0.00004 0.00000 0.00000 0.00000 0.00000 29 4S 0.00004 0.00000 0.00000 0.00000 0.00221 30 4PX 0.00000 0.00000 0.00005 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00005 0.00000 32 4PZ 0.00050 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00000 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 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 2.39807 22 2PX 0.00000 2.13506 23 2PY 0.00000 0.00000 2.13506 24 2PZ 0.00000 0.00000 0.00000 2.04099 25 3S -0.16332 0.00000 0.00000 0.00000 1.32472 26 3PX 0.00000 -0.12499 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12499 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.04544 0.00000 29 4S -0.06912 0.00000 0.00000 0.00000 0.41807 30 4PX 0.00000 -0.01696 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01696 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00851 0.00000 33 5XX -0.00319 0.00000 0.00000 0.00000 -0.02108 34 5YY -0.00319 0.00000 0.00000 0.00000 -0.02108 35 5ZZ -0.00513 0.00000 0.00000 0.00000 -0.00037 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 1.13570 27 3PY 0.00000 1.13570 28 3PZ 0.00000 0.00000 0.50598 29 4S 0.00000 0.00000 0.00000 0.19721 30 4PX 0.35994 0.00000 0.00000 0.00000 0.29365 31 4PY 0.00000 0.35994 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.16093 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00604 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00604 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00092 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 0.29365 32 4PZ 0.00000 0.13248 33 5XX 0.00000 0.00000 0.00127 34 5YY 0.00000 0.00000 0.00042 0.00127 35 5ZZ 0.00000 0.00000 0.00015 0.00015 0.00085 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 0.00004 38 5YZ 0.00000 0.00000 0.00004 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98845 3 2PX 1.99312 4 2PY 1.99312 5 2PZ 1.98638 6 3S 1.53590 7 3PX 1.37042 8 3PY 1.37042 9 3PZ 0.65405 10 4S 0.53703 11 4PX 0.63638 12 4PY 0.63638 13 4PZ 0.35941 14 5XX -0.02855 15 5YY -0.02855 16 5ZZ -0.00277 17 5XY 0.00000 18 5XZ 0.00008 19 5YZ 0.00008 20 2 Cl 1S 1.99867 21 2S 1.98845 22 2PX 1.99312 23 2PY 1.99312 24 2PZ 1.98638 25 3S 1.53590 26 3PX 1.37042 27 3PY 1.37042 28 3PZ 0.65405 29 4S 0.53703 30 4PX 0.63638 31 4PY 0.63638 32 4PZ 0.35941 33 5XX -0.02855 34 5YY -0.02855 35 5ZZ -0.00277 36 5XY 0.00000 37 5XZ 0.00008 38 5YZ 0.00008 Condensed to atoms (all electrons): 1 2 1 Cl 16.895867 0.104133 2 Cl 0.104133 16.895867 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): = 328.6904 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= -25.8570 YY= -25.8570 ZZ= -20.4870 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7900 YY= -1.7900 ZZ= 3.5800 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.6609 YYYY= -28.6609 ZZZZ= -308.1793 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5536 XXZZ= -66.2995 YYZZ= -66.2995 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.080804427990D+01 E-N=-2.288040128948D+03 KE= 9.171280539919D+02 Symmetry AG KE= 3.688134116162D+02 Symmetry B1G KE= 3.990117572281D-37 Symmetry B2G KE= 4.603569991757D+01 Symmetry B3G KE= 4.603569991757D+01 Symmetry AU KE= 9.099593774196D-37 Symmetry B1U KE= 3.647490611572D+02 Symmetry B2U KE= 4.574709069171D+01 Symmetry B3U KE= 4.574709069171D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.620182 136.908127 2 (SGG)--O -101.620180 136.908401 3 (SGU)--O -9.529448 21.556761 4 (SGG)--O -9.529440 21.557119 5 (SGG)--O -7.298259 20.544914 6 (SGU)--O -7.298252 20.544114 7 (PIG)--O -7.281926 20.561153 8 (PIG)--O -7.281926 20.561153 9 (PIU)--O -7.281910 20.564008 10 (PIU)--O -7.281910 20.564008 11 (SGG)--O -0.841384 3.208156 12 (SGU)--O -0.824306 3.365529 13 (SGG)--O -0.391769 2.188116 14 (PIU)--O -0.362543 2.309537 15 (PIU)--O -0.362543 2.309537 16 (PIG)--O -0.348356 2.456697 17 (PIG)--O -0.348356 2.456697 18 (SGU)--V -0.287375 2.659966 19 (SGG)--V 0.284538 2.261487 20 (SGU)--V 0.345879 2.371819 21 (PIU)--V 0.387309 2.621603 22 (PIU)--V 0.387309 2.621603 23 (SGG)--V 0.427467 2.864343 24 (PIG)--V 0.462439 2.652405 25 (PIG)--V 0.462439 2.652405 26 (SGU)--V 0.542448 2.483393 27 (SGG)--V 0.809300 2.638573 28 (PIU)--V 0.810566 2.627059 29 (PIU)--V 0.810566 2.627059 30 (PIG)--V 0.814506 2.632939 31 (PIG)--V 0.814506 2.632939 32 (DLTG)--V 0.832446 2.624951 33 (DLTG)--V 0.832455 2.624951 34 (DLTU)--V 0.832526 2.625049 35 (DLTU)--V 0.832535 2.625049 36 (SGU)--V 0.902774 2.833144 37 (SGG)--V 4.135496 14.991617 38 (SGU)--V 4.182684 14.940767 Total kinetic energy from orbitals= 9.171280539919D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.40541 2 Cl 1 S Cor( 2S) 2.00000 -9.70664 3 Cl 1 S Val( 3S) 1.99715 -0.86862 4 Cl 1 S Ryd( 4S) 0.00003 0.37235 5 Cl 1 S Ryd( 5S) 0.00000 4.15351 6 Cl 1 px Cor( 2p) 2.00000 -7.28190 7 Cl 1 px Val( 3p) 1.99996 -0.35544 8 Cl 1 px Ryd( 4p) 0.00001 0.42689 9 Cl 1 py Cor( 2p) 2.00000 -7.28190 10 Cl 1 py Val( 3p) 1.99996 -0.35544 11 Cl 1 py Ryd( 4p) 0.00001 0.42689 12 Cl 1 pz Cor( 2p) 2.00000 -7.29819 13 Cl 1 pz Val( 3p) 1.00230 -0.34089 14 Cl 1 pz Ryd( 4p) 0.00001 0.47569 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83249 16 Cl 1 dxz Ryd( 3d) 0.00003 0.81049 17 Cl 1 dyz Ryd( 3d) 0.00003 0.81049 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83249 19 Cl 1 dz2 Ryd( 3d) 0.00050 0.81319 20 Cl 2 S Cor( 1S) 2.00000 -101.40541 21 Cl 2 S Cor( 2S) 2.00000 -9.70664 22 Cl 2 S Val( 3S) 1.99715 -0.86862 23 Cl 2 S Ryd( 4S) 0.00003 0.37235 24 Cl 2 S Ryd( 5S) 0.00000 4.15351 25 Cl 2 px Cor( 2p) 2.00000 -7.28190 26 Cl 2 px Val( 3p) 1.99996 -0.35544 27 Cl 2 px Ryd( 4p) 0.00001 0.42689 28 Cl 2 py Cor( 2p) 2.00000 -7.28190 29 Cl 2 py Val( 3p) 1.99996 -0.35544 30 Cl 2 py Ryd( 4p) 0.00001 0.42689 31 Cl 2 pz Cor( 2p) 2.00000 -7.29819 32 Cl 2 pz Val( 3p) 1.00230 -0.34089 33 Cl 2 pz Ryd( 4p) 0.00001 0.47569 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83249 35 Cl 2 dxz Ryd( 3d) 0.00003 0.81049 36 Cl 2 dyz Ryd( 3d) 0.00003 0.81049 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83249 38 Cl 2 dz2 Ryd( 3d) 0.00050 0.81319 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99999 6.99939 0.00062 17.00000 Cl 2 0.00000 9.99999 6.99939 0.00062 17.00000 ======================================================================= * Total * 0.00000 19.99999 13.99877 0.00124 34.00000 Natural Population -------------------------------------------------------- Core 19.99999 ( 99.9999% of 20) Valence 13.99877 ( 99.9912% of 14) Natural Minimal Basis 33.99876 ( 99.9963% of 34) Natural Rydberg Basis 0.00124 ( 0.0037% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00)3p( 5.00) Cl 2 [core]3S( 2.00)3p( 5.00) 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 33.99983 0.00017 10 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99999 (100.000% of 20) Valence Lewis 13.99984 ( 99.999% of 14) ================== ============================ Total Lewis 33.99983 ( 99.999% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00017 ( 0.001% of 34) ================== ============================ Total non-Lewis 0.00017 ( 0.001% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 0.26%)p99.99( 99.72%)d 0.09( 0.02%) 0.0000 0.0000 -0.0502 -0.0054 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9986 0.0009 0.0000 0.0000 0.0000 0.0000 -0.0149 ( 50.00%) 0.7071*Cl 2 s( 0.26%)p99.99( 99.72%)d 0.09( 0.02%) 0.0000 0.0000 -0.0502 -0.0054 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9986 -0.0009 0.0000 0.0000 0.0000 0.0000 -0.0149 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. (2.00000) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) LP ( 1)Cl 1 s( 99.73%)p 0.00( 0.25%)d 0.00( 0.01%) 0.0000 0.0000 0.9987 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0504 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0117 13. (1.99997) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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 0.0000 -0.0014 0.0000 0.0000 0.0000 14. (1.99997) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 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 -0.0014 0.0000 0.0000 15. (1.99999) LP ( 1)Cl 2 s( 99.73%)p 0.00( 0.25%)d 0.00( 0.01%) 0.0000 0.0000 0.9987 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0504 0.0001 0.0000 0.0000 0.0000 0.0000 0.0117 16. (1.99997) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 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 0.0000 0.0014 0.0000 0.0000 0.0000 17. (1.99997) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 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 0.0014 0.0000 0.0000 18. (0.00003) RY*( 1)Cl 1 s( 0.00%)p 1.00( 20.22%)d 3.95( 79.78%) 19. (0.00003) RY*( 2)Cl 1 s( 0.00%)p 1.00( 20.22%)d 3.95( 79.78%) 20. (0.00000) RY*( 3)Cl 1 s( 0.00%)p 1.00( 79.78%)d 0.25( 20.22%) 21. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 79.78%)d 0.25( 20.22%) 22. (0.00001) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s(100.00%)p 0.00( 0.00%) 25. (0.00000) RY*( 8)Cl 1 s(100.00%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00001) RY*(10)Cl 1 s( 0.02%)p 1.33( 0.02%)d99.99( 99.96%) 28. (0.00003) RY*( 1)Cl 2 s( 0.00%)p 1.00( 20.22%)d 3.95( 79.78%) 29. (0.00003) RY*( 2)Cl 2 s( 0.00%)p 1.00( 20.22%)d 3.95( 79.78%) 30. (0.00000) RY*( 3)Cl 2 s( 0.00%)p 1.00( 79.78%)d 0.25( 20.22%) 31. (0.00000) RY*( 4)Cl 2 s( 0.00%)p 1.00( 79.78%)d 0.25( 20.22%) 32. (0.00001) RY*( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s(100.00%)p 0.00( 0.00%) 35. (0.00000) RY*( 8)Cl 2 s(100.00%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00001) RY*(10)Cl 2 s( 0.02%)p 1.33( 0.02%)d99.99( 99.96%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 0.26%)p99.99( 99.72%)d 0.09( 0.02%) ( 50.00%) -0.7071*Cl 2 s( 0.26%)p99.99( 99.72%)d 0.09( 0.02%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.39754 2. CR ( 1)Cl 1 2.00000 -101.40541 3. CR ( 2)Cl 1 2.00000 -9.70665 4. CR ( 3)Cl 1 2.00000 -7.28190 5. CR ( 4)Cl 1 2.00000 -7.28190 6. CR ( 5)Cl 1 2.00000 -7.29819 7. CR ( 1)Cl 2 2.00000 -101.40541 8. CR ( 2)Cl 2 2.00000 -9.70665 9. CR ( 3)Cl 2 2.00000 -7.28190 10. CR ( 4)Cl 2 2.00000 -7.28190 11. CR ( 5)Cl 2 2.00000 -7.29819 12. LP ( 1)Cl 1 1.99999 -0.86756 13. LP ( 2)Cl 1 1.99997 -0.35545 14. LP ( 3)Cl 1 1.99997 -0.35545 15. LP ( 1)Cl 2 1.99999 -0.86756 16. LP ( 2)Cl 2 1.99997 -0.35545 17. LP ( 3)Cl 2 1.99997 -0.35545 18. RY*( 1)Cl 1 0.00003 0.73558 19. RY*( 2)Cl 1 0.00003 0.73558 20. RY*( 3)Cl 1 0.00000 0.50181 21. RY*( 4)Cl 1 0.00000 0.50181 22. RY*( 5)Cl 1 0.00001 0.47569 23. RY*( 6)Cl 1 0.00000 0.83249 24. RY*( 7)Cl 1 0.00000 0.37234 25. RY*( 8)Cl 1 0.00000 4.15351 26. RY*( 9)Cl 1 0.00000 0.83249 27. RY*( 10)Cl 1 0.00001 0.81329 28. RY*( 1)Cl 2 0.00003 0.73558 29. RY*( 2)Cl 2 0.00003 0.73558 30. RY*( 3)Cl 2 0.00000 0.50181 31. RY*( 4)Cl 2 0.00000 0.50181 32. RY*( 5)Cl 2 0.00001 0.47569 33. RY*( 6)Cl 2 0.00000 0.83249 34. RY*( 7)Cl 2 0.00000 0.37234 35. RY*( 8)Cl 2 0.00000 4.15351 36. RY*( 9)Cl 2 0.00000 0.83249 37. RY*( 10)Cl 2 0.00001 0.81329 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.28653 ------------------------------- Total Lewis 33.99983 ( 99.9995%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00017 ( 0.0005%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.042400503 2 17 0.000000000 0.000000000 0.042400503 ------------------------------------------------------------------- Cartesian Forces: Max 0.042400503 RMS 0.024479942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042400503 RMS 0.042400503 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.03655 ITU= 0 Eigenvalues --- 0.03655 RFO step: Lambda=-2.78959611D-02 EMin= 3.65507380D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.456 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.18D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.68808 -0.04240 0.00000 -0.30000 -0.30000 5.38808 Item Value Threshold Converged? Maximum Force 0.042401 0.000450 NO RMS Force 0.042401 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.107537D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.425623 2 17 0 0.000000 0.000000 -1.425623 --------------------------------------------------------------------- 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 1.425623 2 17 0 0.000000 0.000000 -1.425623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.5554631 3.5554631 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 53.6369602503 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\year1\1styearlab\lulu_cl2_opt.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) (DLTG) (SGG) (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=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.280835257 A.U. after 10 cycles NFock= 10 Conv=0.44D-09 -V/T= 2.0034 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 -0.048181550 2 17 0.000000000 0.000000000 0.048181550 ------------------------------------------------------------------- Cartesian Forces: Max 0.048181550 RMS 0.027817631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048181550 RMS 0.048181550 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.36D-02 DEPred=-1.11D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.23D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.01927 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01927 RFO step: Lambda=-5.87705708D-02 EMin=-1.92701586D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.54D-17 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.38808 -0.04818 0.00000 -0.50454 -0.50454 4.88354 Item Value Threshold Converged? Maximum Force 0.048182 0.000450 NO RMS Force 0.048182 0.000300 NO Maximum Displacement 0.252269 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-2.676211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.292128 2 17 0 0.000000 0.000000 -1.292128 --------------------------------------------------------------------- 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 1.292128 2 17 0 0.000000 0.000000 -1.292128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3280716 4.3280716 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 59.1784094225 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\year1\1styearlab\lulu_cl2_opt.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) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.307063674 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0034 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 -0.054715781 2 17 0.000000000 0.000000000 0.054715781 ------------------------------------------------------------------- Cartesian Forces: Max 0.054715781 RMS 0.031590171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054715781 RMS 0.054715781 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.62D-02 DEPred=-2.68D-02 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 9.80D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.01295 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.01295 RFO step: Lambda=-6.15730859D-02 EMin=-1.29509224D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.60D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.88354 -0.05472 0.00000 -0.84853 -0.84853 4.03501 Item Value Threshold Converged? Maximum Force 0.054716 0.000450 NO RMS Force 0.054716 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-5.109021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.067618 2 17 0 0.000000 0.000000 -1.067618 --------------------------------------------------------------------- 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 1.067618 2 17 0 0.000000 0.000000 -1.067618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.3397829 6.3397829 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 71.6231244511 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.76D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\year1\1styearlab\lulu_cl2_opt.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) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.347468078 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.025219861 2 17 0.000000000 0.000000000 0.025219861 ------------------------------------------------------------------- Cartesian Forces: Max 0.025219861 RMS 0.014560693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025219861 RMS 0.025219861 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.04D-02 DEPred=-5.11D-02 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 7.91D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.03476 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03476 RFO step: Lambda= 0.00000000D+00 EMin= 3.47612748D-02 Quartic linear search produced a step of 0.22015. Iteration 1 RMS(Cart)= 0.13208725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.72D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03501 -0.02522 -0.18680 0.00000 -0.18680 3.84821 Item Value Threshold Converged? Maximum Force 0.025220 0.000450 NO RMS Force 0.025220 0.000300 NO Maximum Displacement 0.093400 0.001800 NO RMS Displacement 0.132087 0.001200 NO Predicted change in Energy=-4.104578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.018193 2 17 0 0.000000 0.000000 -1.018193 --------------------------------------------------------------------- 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 1.018193 2 17 0 0.000000 0.000000 -1.018193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9702121 6.9702121 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 75.0998497499 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\year1\1styearlab\lulu_cl2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349870059 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 0.001792054 2 17 0.000000000 0.000000000 -0.001792054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001792054 RMS 0.001034643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001792054 RMS 0.001792054 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= -2.40D-03 DEPred=-4.10D-03 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.4000D+00 5.6040D-01 Trust test= 5.85D-01 RLast= 1.87D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.14460 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.14460 RFO step: Lambda= 0.00000000D+00 EMin= 1.44603726D-01 Quartic linear search produced a step of -0.05308. Iteration 1 RMS(Cart)= 0.00701080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84821 0.00179 0.00991 0.00000 0.00991 3.85812 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.004957 0.001800 NO RMS Displacement 0.007011 0.001200 NO Predicted change in Energy=-1.066034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020816 2 17 0 0.000000 0.000000 -1.020816 --------------------------------------------------------------------- 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 1.020816 2 17 0 0.000000 0.000000 -1.020816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344335 6.9344335 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 74.9068549758 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\year1\1styearlab\lulu_cl2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.349878865 A.U. after 6 cycles NFock= 6 Conv=0.96D-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 -0.000008095 2 17 0.000000000 0.000000000 0.000008095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008095 RMS 0.000004674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008095 RMS 0.000008095 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= -8.81D-06 DEPred=-1.07D-05 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 9.91D-03 DXNew= 2.4000D+00 2.9744D-02 Trust test= 8.26D-01 RLast= 9.91D-03 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 0.18156 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.18156 RFO step: Lambda= 0.00000000D+00 EMin= 1.81562302D-01 Quartic linear search produced a step of -0.00456. Iteration 1 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85812 -0.00001 -0.00005 0.00000 -0.00005 3.85808 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.804215D-10 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 1.020816 2 17 0 0.000000 0.000000 -1.020816 --------------------------------------------------------------------- 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 1.020816 2 17 0 0.000000 0.000000 -1.020816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344335 6.9344335 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40831 0.45496 0.45496 0.50906 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25631 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 0.70092 0.00000 4 2PY 0.00000 0.00000 0.70085 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 0.01991 0.00000 0.01960 0.00000 8 3PY 0.00000 0.00000 0.01991 0.00000 0.01960 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00618 0.00000 -0.00477 0.00000 12 4PY 0.00000 0.00000 -0.00618 0.00000 -0.00477 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00027 0.00000 -0.00029 0.00000 19 5YZ 0.00000 0.00000 -0.00027 0.00000 -0.00029 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00504 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70085 0.00000 0.70092 0.00000 23 2PY 0.00000 0.00000 -0.70085 0.00000 0.70092 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00128 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01991 0.00000 0.01960 0.00000 27 3PY 0.00000 0.00000 -0.01991 0.00000 0.01960 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00618 0.00000 -0.00477 0.00000 31 4PY 0.00000 0.00000 0.00618 0.00000 -0.00477 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 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 0.00029 0.00000 38 5YZ 0.00000 0.00000 -0.00027 0.00000 0.00029 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28257 -0.08073 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 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 0.51039 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 -0.12647 0.06049 0.51939 0.00000 0.00000 10 4S 0.17706 0.25718 0.13196 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 13 4PZ -0.01695 0.00721 0.18275 0.00000 0.00000 14 5XX -0.01779 -0.00601 0.01225 0.00000 0.00000 15 5YY -0.01779 -0.00601 0.01225 0.00000 0.00000 16 5ZZ 0.03737 -0.01058 -0.05579 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03288 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03288 20 2 Cl 1S 0.05718 -0.06291 0.01753 0.00000 0.00000 21 2S -0.25634 0.28257 -0.08073 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 24 2PZ -0.05182 -0.02660 0.20298 0.00000 0.00000 25 3S 0.51039 -0.58781 0.17694 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 28 3PZ 0.12647 0.06049 -0.51939 0.00000 0.00000 29 4S 0.17706 -0.25718 0.13196 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 32 4PZ 0.01695 0.00721 -0.18275 0.00000 0.00000 33 5XX -0.01779 0.00601 0.01225 0.00000 0.00000 34 5YY -0.01779 0.00601 0.01225 0.00000 0.00000 35 5ZZ 0.03737 0.01058 -0.05579 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03288 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03288 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31360 -0.31360 -0.14203 0.31749 0.36768 1 1 Cl 1S 0.00000 0.00000 -0.01853 -0.05116 -0.02785 2 2S 0.00000 0.00000 0.08414 0.07783 0.05010 3 2PX -0.21429 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21429 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21625 0.03467 0.18608 6 3S 0.00000 0.00000 -0.19621 -0.98597 -0.52553 7 3PX 0.55873 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55873 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57531 -0.11257 -0.69591 10 4S 0.00000 0.00000 -0.31168 1.12768 0.29508 11 4PX 0.30867 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30867 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56164 0.16991 0.96230 14 5XX 0.00000 0.00000 -0.01893 -0.03321 -0.01998 15 5YY 0.00000 0.00000 -0.01893 -0.03321 -0.01998 16 5ZZ 0.00000 0.00000 0.05375 -0.15963 -0.05506 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01853 -0.05116 0.02785 21 2S 0.00000 0.00000 -0.08414 0.07783 -0.05010 22 2PX 0.21429 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21429 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21625 -0.03467 0.18608 25 3S 0.00000 0.00000 0.19621 -0.98597 0.52553 26 3PX -0.55873 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55873 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57531 0.11257 -0.69591 29 4S 0.00000 0.00000 0.31168 1.12768 -0.29508 30 4PX -0.30867 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30867 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.56164 -0.16991 0.96230 33 5XX 0.00000 0.00000 0.01893 -0.03321 0.01998 34 5YY 0.00000 0.00000 0.01893 -0.03321 0.01998 35 5ZZ 0.00000 0.00000 -0.05375 -0.15963 0.05506 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40553 0.40553 0.40831 0.45496 0.45496 1 1 Cl 1S 0.00000 0.00000 0.00110 0.00000 0.00000 2 2S 0.00000 0.00000 0.02089 0.00000 0.00000 3 2PX -0.21625 0.00000 0.00000 0.20216 0.00000 4 2PY 0.00000 -0.21625 0.00000 0.00000 0.20216 5 2PZ 0.00000 0.00000 0.15289 0.00000 0.00000 6 3S 0.00000 0.00000 0.05187 0.00000 0.00000 7 3PX 0.82409 0.00000 0.00000 -0.80193 0.00000 8 3PY 0.00000 0.82409 0.00000 0.00000 -0.80193 9 3PZ 0.00000 0.00000 -0.67442 0.00000 0.00000 10 4S 0.00000 0.00000 0.03533 0.00000 0.00000 11 4PX -0.75782 0.00000 0.00000 1.06562 0.00000 12 4PY 0.00000 -0.75782 0.00000 0.00000 1.06562 13 4PZ 0.00000 0.00000 0.78276 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.04204 0.00000 0.00000 0.11479 0.00000 19 5YZ 0.00000 0.04204 0.00000 0.00000 0.11479 20 2 Cl 1S 0.00000 0.00000 0.00110 0.00000 0.00000 21 2S 0.00000 0.00000 0.02089 0.00000 0.00000 22 2PX -0.21625 0.00000 0.00000 -0.20216 0.00000 23 2PY 0.00000 -0.21625 0.00000 0.00000 -0.20216 24 2PZ 0.00000 0.00000 -0.15289 0.00000 0.00000 25 3S 0.00000 0.00000 0.05187 0.00000 0.00000 26 3PX 0.82409 0.00000 0.00000 0.80193 0.00000 27 3PY 0.00000 0.82409 0.00000 0.00000 0.80193 28 3PZ 0.00000 0.00000 0.67442 0.00000 0.00000 29 4S 0.00000 0.00000 0.03533 0.00000 0.00000 30 4PX -0.75782 0.00000 0.00000 -1.06562 0.00000 31 4PY 0.00000 -0.75782 0.00000 0.00000 -1.06562 32 4PZ 0.00000 0.00000 -0.78276 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.04204 0.00000 0.00000 0.11479 0.00000 38 5YZ 0.00000 -0.04204 0.00000 0.00000 0.11479 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)-- Eigenvalues -- 0.50906 0.71411 0.71411 0.75449 0.81787 1 1 Cl 1S -0.04219 0.00000 0.00000 -0.01757 0.00000 2 2S -0.00565 0.00000 0.00000 0.04083 0.00000 3 2PX 0.00000 0.00584 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00584 0.00000 0.00000 5 2PZ -0.10014 0.00000 0.00000 -0.13700 0.00000 6 3S -1.02804 0.00000 0.00000 -0.35177 0.00000 7 3PX 0.00000 -0.04402 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.04402 0.00000 0.00000 9 3PZ 0.40897 0.00000 0.00000 0.54467 0.00000 10 4S 2.42221 0.00000 0.00000 0.12825 0.00000 11 4PX 0.00000 0.11027 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.11027 0.00000 0.00000 13 4PZ -1.50660 0.00000 0.00000 -0.46591 0.00000 14 5XX 0.00960 0.00000 0.00000 -0.27367 0.00000 15 5YY 0.00960 0.00000 0.00000 -0.27367 0.00000 16 5ZZ -0.24425 0.00000 0.00000 0.59166 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 18 5XZ 0.00000 0.69372 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.69372 0.00000 0.00000 20 2 Cl 1S 0.04219 0.00000 0.00000 -0.01757 0.00000 21 2S 0.00565 0.00000 0.00000 0.04083 0.00000 22 2PX 0.00000 0.00584 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00584 0.00000 0.00000 24 2PZ -0.10014 0.00000 0.00000 0.13700 0.00000 25 3S 1.02804 0.00000 0.00000 -0.35177 0.00000 26 3PX 0.00000 -0.04402 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.04402 0.00000 0.00000 28 3PZ 0.40897 0.00000 0.00000 -0.54467 0.00000 29 4S -2.42221 0.00000 0.00000 0.12825 0.00000 30 4PX 0.00000 0.11027 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.11027 0.00000 0.00000 32 4PZ -1.50660 0.00000 0.00000 0.46591 0.00000 33 5XX -0.00960 0.00000 0.00000 -0.27367 0.00000 34 5YY -0.00960 0.00000 0.00000 -0.27367 0.00000 35 5ZZ 0.24425 0.00000 0.00000 0.59166 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 37 5XZ 0.00000 -0.69372 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.69372 0.00000 0.00000 31 32 33 34 35 (DLTG)-- (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V Eigenvalues -- 0.81787 0.84256 0.84256 0.93829 0.93829 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.03514 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.03514 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.16290 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.16290 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.30177 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.30177 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.61122 0.00000 0.61353 0.00000 0.00000 15 5YY -0.61122 0.00000 -0.61353 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.70844 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.71644 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.71644 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 0.03514 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.03514 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 -0.16290 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.16290 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.30177 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.30177 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.61122 0.00000 -0.61353 0.00000 0.00000 34 5YY -0.61122 0.00000 0.61353 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 -0.70844 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.71644 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.71644 36 37 38 (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.25631 4.11825 4.21380 1 1 Cl 1S -0.01241 0.12191 0.12008 2 2S -0.05584 -0.57105 -0.57704 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ 0.01209 -0.00139 -0.00507 6 3S -0.44517 3.90557 3.84947 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.03554 0.02894 0.01094 10 4S 1.48817 0.04664 0.31109 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 13 4PZ -1.00950 -0.02144 -0.18349 14 5XX -0.44800 -1.75041 -1.74321 15 5YY -0.44800 -1.75041 -1.74321 16 5ZZ 0.72378 -1.71004 -1.71871 17 5XY 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 20 2 Cl 1S 0.01241 0.12191 -0.12008 21 2S 0.05584 -0.57105 0.57704 22 2PX 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 24 2PZ 0.01209 0.00139 -0.00507 25 3S 0.44517 3.90557 -3.84947 26 3PX 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 28 3PZ 0.03554 -0.02894 0.01094 29 4S -1.48817 0.04664 -0.31109 30 4PX 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 32 4PZ -1.00950 0.02144 -0.18349 33 5XX 0.44800 -1.75041 1.74321 34 5YY 0.44800 -1.75041 1.74321 35 5ZZ -0.72378 -1.71004 1.71871 36 5XY 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.61954 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ -0.00483 0.02198 0.00000 0.00000 2.05191 6 3S 0.05445 -0.47152 0.00000 0.00000 -0.05308 7 3PX 0.00000 0.00000 -0.38421 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.38421 0.00000 9 3PZ 0.01190 -0.05487 0.00000 0.00000 -0.16804 10 4S 0.06847 -0.28601 0.00000 0.00000 -0.04495 11 4PX 0.00000 0.00000 -0.24522 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24522 0.00000 13 4PZ 0.00402 -0.02047 0.00000 0.00000 -0.09533 14 5XX 0.02218 -0.02329 0.00000 0.00000 -0.00585 15 5YY 0.02218 -0.02329 0.00000 0.00000 -0.00585 16 5ZZ 0.02520 -0.03686 0.00000 0.00000 0.02609 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00698 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00698 0.00000 20 2 Cl 1S -0.00075 0.00345 0.00000 0.00000 0.00225 21 2S 0.00345 -0.01563 0.00000 0.00000 -0.00910 22 2PX 0.00000 0.00000 -0.01326 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.01326 0.00000 24 2PZ -0.00225 0.00910 0.00000 0.00000 -0.08714 25 3S -0.00953 0.04213 0.00000 0.00000 0.01063 26 3PX 0.00000 0.00000 0.03890 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.03890 0.00000 28 3PZ 0.00428 -0.01607 0.00000 0.00000 0.22178 29 4S -0.00954 0.03963 0.00000 0.00000 -0.02682 30 4PX 0.00000 0.00000 0.03670 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.03670 0.00000 32 4PZ -0.00470 0.02039 0.00000 0.00000 0.07376 33 5XX -0.00067 0.00326 0.00000 0.00000 -0.00725 34 5YY -0.00067 0.00326 0.00000 0.00000 -0.00725 35 5ZZ 0.00434 -0.01782 0.00000 0.00000 0.02914 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.01823 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.01823 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 0.12561 0.00000 0.00000 0.58063 10 4S 0.52764 0.00000 0.00000 0.12355 0.23025 11 4PX 0.00000 0.59364 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.59364 0.00000 0.00000 13 4PZ 0.05620 0.00000 0.00000 0.19441 0.04582 14 5XX -0.02368 0.00000 0.00000 0.01655 -0.00567 15 5YY -0.02368 0.00000 0.00000 0.01655 -0.00567 16 5ZZ 0.00326 0.00000 0.00000 -0.06869 -0.00647 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01958 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01958 0.00000 0.00000 20 2 Cl 1S -0.00953 0.00000 0.00000 -0.00428 -0.00954 21 2S 0.04213 0.00000 0.00000 0.01607 0.03963 22 2PX 0.00000 0.03890 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.03890 0.00000 0.00000 24 2PZ -0.01063 0.00000 0.00000 0.22178 0.02682 25 3S -0.10741 0.00000 0.00000 -0.01639 -0.07444 26 3PX 0.00000 -0.11331 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.11331 0.00000 0.00000 28 3PZ 0.01639 0.00000 0.00000 -0.56415 -0.06100 29 4S -0.07444 0.00000 0.00000 0.06100 -0.03496 30 4PX 0.00000 -0.09572 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.09572 0.00000 0.00000 32 4PZ -0.03864 0.00000 0.00000 -0.19332 -0.03864 33 5XX -0.00679 0.00000 0.00000 0.01794 -0.00007 34 5YY -0.00679 0.00000 0.00000 0.01794 -0.00007 35 5ZZ 0.03070 0.00000 0.00000 -0.06604 0.00388 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.04694 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.04694 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 0.00492 0.00168 15 5YY 0.00000 0.00000 0.00492 0.00168 0.00168 16 5ZZ 0.00000 0.00000 -0.02186 -0.00192 -0.00192 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00864 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00864 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00470 -0.00067 -0.00067 21 2S 0.00000 0.00000 -0.02039 0.00326 0.00326 22 2PX 0.03670 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.03670 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.07376 0.00725 0.00725 25 3S 0.00000 0.00000 0.03864 -0.00679 -0.00679 26 3PX -0.09572 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.09572 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.19332 -0.01794 -0.01794 29 4S 0.00000 0.00000 0.03864 -0.00007 -0.00007 30 4PX -0.06912 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.06912 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.06721 -0.00523 -0.00523 33 5XX 0.00000 0.00000 0.00523 0.00088 0.00088 34 5YY 0.00000 0.00000 0.00523 0.00088 0.00088 35 5ZZ 0.00000 0.00000 -0.02148 -0.00279 -0.00279 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02377 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.02377 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 0.00434 0.00000 0.00000 0.00000 2.16118 21 2S -0.01782 0.00000 0.00000 0.00000 -0.61954 22 2PX 0.00000 0.00000 0.01823 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.01823 0.00000 24 2PZ -0.02914 0.00000 0.00000 0.00000 0.00483 25 3S 0.03070 0.00000 0.00000 0.00000 0.05445 26 3PX 0.00000 0.00000 -0.04694 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.04694 0.00000 28 3PZ 0.06604 0.00000 0.00000 0.00000 -0.01190 29 4S 0.00388 0.00000 0.00000 0.00000 0.06847 30 4PX 0.00000 0.00000 -0.02377 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.02377 0.00000 32 4PZ 0.02148 0.00000 0.00000 0.00000 -0.00402 33 5XX -0.00279 0.00000 0.00000 0.00000 0.02218 34 5YY -0.00279 0.00000 0.00000 0.00000 0.02218 35 5ZZ 0.00885 0.00000 0.00000 0.00000 0.02520 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00186 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00186 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 -0.02198 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 -0.02609 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 0.58063 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 0.58063 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 0.08866 -0.01090 29 4S -0.01283 0.00000 0.00000 -0.01090 -0.01209 30 4PX 0.00000 -0.01173 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01173 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00227 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 -0.01173 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01173 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02391 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 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 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 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962887 0.037113 2 Cl 0.037113 16.962887 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): = 180.8671 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= -22.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9857 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= -155.9919 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4773 YYZZ= -35.4773 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490685497582D+01 E-N=-2.336809899143D+03 KE= 9.176461654953D+02 Symmetry AG KE= 3.690119814891D+02 Symmetry B1G KE= 2.576216457215D-35 Symmetry B2G KE= 4.631633782287D+01 Symmetry B3G KE= 4.631633782287D+01 Symmetry AU KE= 7.059823537565D-35 Symmetry B1U KE= 3.649882785491D+02 Symmetry B2U KE= 4.550661490571D+01 Symmetry B3U KE= 4.550661490571D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602973 136.907294 3 (SGU)--O -9.518290 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285913 20.531997 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270452 20.556187 8 (PIG)--O -7.270452 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933153 2.935084 12 (SGU)--O -0.777453 3.505458 13 (SGG)--O -0.473933 2.569132 14 (PIU)--O -0.406957 2.193585 15 (PIU)--O -0.406957 2.193585 16 (PIG)--O -0.313599 2.601982 17 (PIG)--O -0.313599 2.601982 18 (SGU)--V -0.142030 3.042243 19 (SGG)--V 0.317491 2.231877 20 (SGU)--V 0.367678 2.675495 21 (PIU)--V 0.405535 2.777343 22 (PIU)--V 0.405535 2.777343 23 (SGG)--V 0.408305 2.078941 24 (PIG)--V 0.454964 2.583552 25 (PIG)--V 0.454964 2.583552 26 (SGU)--V 0.509062 2.275879 27 (PIU)--V 0.714112 2.496778 28 (PIU)--V 0.714112 2.496778 29 (SGG)--V 0.754489 3.133145 30 (DLTG)--V 0.817871 2.609296 31 (DLTG)--V 0.817873 2.609296 32 (DLTU)--V 0.842558 2.640823 33 (DLTU)--V 0.842560 2.640823 34 (PIG)--V 0.938289 2.784356 35 (PIG)--V 0.938289 2.784356 36 (SGU)--V 1.256315 3.069351 37 (SGG)--V 4.118254 15.014893 38 (SGU)--V 4.213797 14.943473 Total kinetic energy from orbitals= 9.176461654953D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78614 2 Cl 1 S Cor( 2S) 1.99994 -10.20142 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46454 5 Cl 1 S Ryd( 5S) 0.00000 4.14136 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46886 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88255 20 Cl 2 S Cor( 1S) 2.00000 -100.78614 21 Cl 2 S Cor( 2S) 1.99994 -10.20142 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46454 24 Cl 2 S Ryd( 5S) 0.00000 4.14136 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46886 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88255 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04064 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7109% of 14) Natural Minimal Basis 33.95936 ( 99.8805% of 34) Natural Rydberg Basis 0.04064 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 -0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0990 0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62995 2. CR ( 1)Cl 1 2.00000 -100.78614 3. CR ( 2)Cl 1 1.99994 -10.20140 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28445 7. CR ( 1)Cl 2 2.00000 -100.78614 8. CR ( 2)Cl 2 1.99994 -10.20140 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28445 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71778 19. RY*( 2)Cl 1 0.00232 0.71778 20. RY*( 3)Cl 1 0.00016 0.78259 21. RY*( 4)Cl 1 0.00003 0.63792 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 0.71778 29. RY*( 2)Cl 2 0.00232 0.71778 30. RY*( 3)Cl 2 0.00016 0.78259 31. RY*( 4)Cl 2 0.00003 0.63792 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 -0.09217 ------------------------------- 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-144|FOpt|RB3LYP|6-31G(d,p)|Cl2|LL4915|03-Ma r-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,0.,0.,1.02081587 41|Cl,0.,0.,-1.0208158741||Version=EM64W-G09RevD.01|State=1-SGG|HF=-92 0.3498789|RMSD=9.584e-009|RMSF=4.674e-006|Dipole=0.,0.,0.|Quadrupole=- 0.7381452,-0.7381452,1.4762904,0.,0.,0.|PG=D*H [C*(Cl1.Cl1)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 16:48:09 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\year1\1styearlab\lulu_cl2_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,1.0208158741 Cl,0,0.,0.,-1.0208158741 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 1.020816 2 17 0 0.000000 0.000000 -1.020816 --------------------------------------------------------------------- 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 1.020816 2 17 0 0.000000 0.000000 -1.020816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344335 6.9344335 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 74.9068549758 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "H:\year1\1styearlab\lulu_cl2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -920.349878865 A.U. after 1 cycles NFock= 1 Conv=0.78D-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 -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40831 0.45496 0.45496 0.50906 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25631 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 0.70092 0.00000 4 2PY 0.00000 0.00000 0.70085 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 0.01991 0.00000 0.01960 0.00000 8 3PY 0.00000 0.00000 0.01991 0.00000 0.01960 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00618 0.00000 -0.00477 0.00000 12 4PY 0.00000 0.00000 -0.00618 0.00000 -0.00477 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00027 0.00000 -0.00029 0.00000 19 5YZ 0.00000 0.00000 -0.00027 0.00000 -0.00029 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00504 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70085 0.00000 0.70092 0.00000 23 2PY 0.00000 0.00000 -0.70085 0.00000 0.70092 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00128 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01991 0.00000 0.01960 0.00000 27 3PY 0.00000 0.00000 -0.01991 0.00000 0.01960 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00618 0.00000 -0.00477 0.00000 31 4PY 0.00000 0.00000 0.00618 0.00000 -0.00477 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 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 0.00029 0.00000 38 5YZ 0.00000 0.00000 -0.00027 0.00000 0.00029 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28257 -0.08073 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 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 0.51039 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 -0.12647 0.06049 0.51939 0.00000 0.00000 10 4S 0.17706 0.25718 0.13196 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 13 4PZ -0.01695 0.00721 0.18275 0.00000 0.00000 14 5XX -0.01779 -0.00601 0.01225 0.00000 0.00000 15 5YY -0.01779 -0.00601 0.01225 0.00000 0.00000 16 5ZZ 0.03737 -0.01058 -0.05579 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03288 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03288 20 2 Cl 1S 0.05718 -0.06291 0.01753 0.00000 0.00000 21 2S -0.25634 0.28257 -0.08073 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 24 2PZ -0.05182 -0.02660 0.20298 0.00000 0.00000 25 3S 0.51039 -0.58781 0.17694 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 28 3PZ 0.12647 0.06049 -0.51939 0.00000 0.00000 29 4S 0.17706 -0.25718 0.13196 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 32 4PZ 0.01695 0.00721 -0.18275 0.00000 0.00000 33 5XX -0.01779 0.00601 0.01225 0.00000 0.00000 34 5YY -0.01779 0.00601 0.01225 0.00000 0.00000 35 5ZZ 0.03737 0.01058 -0.05579 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03288 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03288 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31360 -0.31360 -0.14203 0.31749 0.36768 1 1 Cl 1S 0.00000 0.00000 -0.01853 -0.05116 -0.02785 2 2S 0.00000 0.00000 0.08414 0.07783 0.05010 3 2PX -0.21429 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21429 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21625 0.03467 0.18608 6 3S 0.00000 0.00000 -0.19621 -0.98597 -0.52553 7 3PX 0.55873 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55873 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57531 -0.11257 -0.69591 10 4S 0.00000 0.00000 -0.31168 1.12768 0.29508 11 4PX 0.30867 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30867 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56164 0.16991 0.96230 14 5XX 0.00000 0.00000 -0.01893 -0.03321 -0.01998 15 5YY 0.00000 0.00000 -0.01893 -0.03321 -0.01998 16 5ZZ 0.00000 0.00000 0.05375 -0.15963 -0.05506 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01853 -0.05116 0.02785 21 2S 0.00000 0.00000 -0.08414 0.07783 -0.05010 22 2PX 0.21429 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21429 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21625 -0.03467 0.18608 25 3S 0.00000 0.00000 0.19621 -0.98597 0.52553 26 3PX -0.55873 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55873 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57531 0.11257 -0.69591 29 4S 0.00000 0.00000 0.31168 1.12768 -0.29508 30 4PX -0.30867 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30867 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.56164 -0.16991 0.96230 33 5XX 0.00000 0.00000 0.01893 -0.03321 0.01998 34 5YY 0.00000 0.00000 0.01893 -0.03321 0.01998 35 5ZZ 0.00000 0.00000 -0.05375 -0.15963 0.05506 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40553 0.40553 0.40831 0.45496 0.45496 1 1 Cl 1S 0.00000 0.00000 0.00110 0.00000 0.00000 2 2S 0.00000 0.00000 0.02089 0.00000 0.00000 3 2PX -0.21625 0.00000 0.00000 0.20216 0.00000 4 2PY 0.00000 -0.21625 0.00000 0.00000 0.20216 5 2PZ 0.00000 0.00000 0.15289 0.00000 0.00000 6 3S 0.00000 0.00000 0.05187 0.00000 0.00000 7 3PX 0.82409 0.00000 0.00000 -0.80193 0.00000 8 3PY 0.00000 0.82409 0.00000 0.00000 -0.80193 9 3PZ 0.00000 0.00000 -0.67442 0.00000 0.00000 10 4S 0.00000 0.00000 0.03533 0.00000 0.00000 11 4PX -0.75782 0.00000 0.00000 1.06562 0.00000 12 4PY 0.00000 -0.75782 0.00000 0.00000 1.06562 13 4PZ 0.00000 0.00000 0.78276 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.04204 0.00000 0.00000 0.11479 0.00000 19 5YZ 0.00000 0.04204 0.00000 0.00000 0.11479 20 2 Cl 1S 0.00000 0.00000 0.00110 0.00000 0.00000 21 2S 0.00000 0.00000 0.02089 0.00000 0.00000 22 2PX -0.21625 0.00000 0.00000 -0.20216 0.00000 23 2PY 0.00000 -0.21625 0.00000 0.00000 -0.20216 24 2PZ 0.00000 0.00000 -0.15289 0.00000 0.00000 25 3S 0.00000 0.00000 0.05187 0.00000 0.00000 26 3PX 0.82409 0.00000 0.00000 0.80193 0.00000 27 3PY 0.00000 0.82409 0.00000 0.00000 0.80193 28 3PZ 0.00000 0.00000 0.67442 0.00000 0.00000 29 4S 0.00000 0.00000 0.03533 0.00000 0.00000 30 4PX -0.75782 0.00000 0.00000 -1.06562 0.00000 31 4PY 0.00000 -0.75782 0.00000 0.00000 -1.06562 32 4PZ 0.00000 0.00000 -0.78276 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.04204 0.00000 0.00000 0.11479 0.00000 38 5YZ 0.00000 -0.04204 0.00000 0.00000 0.11479 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)-- Eigenvalues -- 0.50906 0.71411 0.71411 0.75449 0.81787 1 1 Cl 1S -0.04219 0.00000 0.00000 -0.01757 0.00000 2 2S -0.00565 0.00000 0.00000 0.04083 0.00000 3 2PX 0.00000 0.00584 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00584 0.00000 0.00000 5 2PZ -0.10014 0.00000 0.00000 -0.13700 0.00000 6 3S -1.02804 0.00000 0.00000 -0.35177 0.00000 7 3PX 0.00000 -0.04402 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.04402 0.00000 0.00000 9 3PZ 0.40897 0.00000 0.00000 0.54467 0.00000 10 4S 2.42221 0.00000 0.00000 0.12825 0.00000 11 4PX 0.00000 0.11027 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.11027 0.00000 0.00000 13 4PZ -1.50660 0.00000 0.00000 -0.46591 0.00000 14 5XX 0.00960 0.00000 0.00000 -0.27367 0.00000 15 5YY 0.00960 0.00000 0.00000 -0.27367 0.00000 16 5ZZ -0.24425 0.00000 0.00000 0.59166 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 18 5XZ 0.00000 0.69372 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.69372 0.00000 0.00000 20 2 Cl 1S 0.04219 0.00000 0.00000 -0.01757 0.00000 21 2S 0.00565 0.00000 0.00000 0.04083 0.00000 22 2PX 0.00000 0.00584 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00584 0.00000 0.00000 24 2PZ -0.10014 0.00000 0.00000 0.13700 0.00000 25 3S 1.02804 0.00000 0.00000 -0.35177 0.00000 26 3PX 0.00000 -0.04402 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.04402 0.00000 0.00000 28 3PZ 0.40897 0.00000 0.00000 -0.54467 0.00000 29 4S -2.42221 0.00000 0.00000 0.12825 0.00000 30 4PX 0.00000 0.11027 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.11027 0.00000 0.00000 32 4PZ -1.50660 0.00000 0.00000 0.46591 0.00000 33 5XX -0.00960 0.00000 0.00000 -0.27367 0.00000 34 5YY -0.00960 0.00000 0.00000 -0.27367 0.00000 35 5ZZ 0.24425 0.00000 0.00000 0.59166 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 37 5XZ 0.00000 -0.69372 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.69372 0.00000 0.00000 31 32 33 34 35 (DLTG)-- (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V Eigenvalues -- 0.81787 0.84256 0.84256 0.93829 0.93829 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.03514 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.03514 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.16290 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.16290 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.30177 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.30177 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.61122 0.00000 0.61353 0.00000 0.00000 15 5YY -0.61122 0.00000 -0.61353 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.70844 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.71644 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.71644 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 0.03514 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.03514 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 -0.16290 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.16290 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.30177 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.30177 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 5XX 0.61122 0.00000 -0.61353 0.00000 0.00000 34 5YY -0.61122 0.00000 0.61353 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 -0.70844 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.71644 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.71644 36 37 38 (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- 1.25631 4.11825 4.21380 1 1 Cl 1S -0.01241 0.12191 0.12008 2 2S -0.05584 -0.57105 -0.57704 3 2PX 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 5 2PZ 0.01209 -0.00139 -0.00507 6 3S -0.44517 3.90557 3.84947 7 3PX 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 9 3PZ 0.03554 0.02894 0.01094 10 4S 1.48817 0.04664 0.31109 11 4PX 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 13 4PZ -1.00950 -0.02144 -0.18349 14 5XX -0.44800 -1.75041 -1.74321 15 5YY -0.44800 -1.75041 -1.74321 16 5ZZ 0.72378 -1.71004 -1.71871 17 5XY 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 20 2 Cl 1S 0.01241 0.12191 -0.12008 21 2S 0.05584 -0.57105 0.57704 22 2PX 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 24 2PZ 0.01209 0.00139 -0.00507 25 3S 0.44517 3.90557 -3.84947 26 3PX 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 28 3PZ 0.03554 -0.02894 0.01094 29 4S -1.48817 0.04664 -0.31109 30 4PX 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 32 4PZ -1.00950 0.02144 -0.18349 33 5XX 0.44800 -1.75041 1.74321 34 5YY 0.44800 -1.75041 1.74321 35 5ZZ -0.72378 -1.71004 1.71871 36 5XY 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.61954 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ -0.00483 0.02198 0.00000 0.00000 2.05191 6 3S 0.05445 -0.47152 0.00000 0.00000 -0.05308 7 3PX 0.00000 0.00000 -0.38421 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.38421 0.00000 9 3PZ 0.01190 -0.05487 0.00000 0.00000 -0.16804 10 4S 0.06847 -0.28601 0.00000 0.00000 -0.04495 11 4PX 0.00000 0.00000 -0.24522 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24522 0.00000 13 4PZ 0.00402 -0.02047 0.00000 0.00000 -0.09533 14 5XX 0.02218 -0.02329 0.00000 0.00000 -0.00585 15 5YY 0.02218 -0.02329 0.00000 0.00000 -0.00585 16 5ZZ 0.02520 -0.03686 0.00000 0.00000 0.02609 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00698 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00698 0.00000 20 2 Cl 1S -0.00075 0.00345 0.00000 0.00000 0.00225 21 2S 0.00345 -0.01563 0.00000 0.00000 -0.00910 22 2PX 0.00000 0.00000 -0.01326 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.01326 0.00000 24 2PZ -0.00225 0.00910 0.00000 0.00000 -0.08714 25 3S -0.00953 0.04213 0.00000 0.00000 0.01063 26 3PX 0.00000 0.00000 0.03890 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.03890 0.00000 28 3PZ 0.00428 -0.01607 0.00000 0.00000 0.22178 29 4S -0.00954 0.03963 0.00000 0.00000 -0.02682 30 4PX 0.00000 0.00000 0.03670 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.03670 0.00000 32 4PZ -0.00470 0.02039 0.00000 0.00000 0.07376 33 5XX -0.00067 0.00326 0.00000 0.00000 -0.00725 34 5YY -0.00067 0.00326 0.00000 0.00000 -0.00725 35 5ZZ 0.00434 -0.01782 0.00000 0.00000 0.02914 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.01823 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.01823 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 0.12561 0.00000 0.00000 0.58063 10 4S 0.52764 0.00000 0.00000 0.12355 0.23025 11 4PX 0.00000 0.59364 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.59364 0.00000 0.00000 13 4PZ 0.05620 0.00000 0.00000 0.19441 0.04582 14 5XX -0.02368 0.00000 0.00000 0.01655 -0.00567 15 5YY -0.02368 0.00000 0.00000 0.01655 -0.00567 16 5ZZ 0.00326 0.00000 0.00000 -0.06869 -0.00647 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01958 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.01958 0.00000 0.00000 20 2 Cl 1S -0.00953 0.00000 0.00000 -0.00428 -0.00954 21 2S 0.04213 0.00000 0.00000 0.01607 0.03963 22 2PX 0.00000 0.03890 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.03890 0.00000 0.00000 24 2PZ -0.01063 0.00000 0.00000 0.22178 0.02682 25 3S -0.10741 0.00000 0.00000 -0.01639 -0.07444 26 3PX 0.00000 -0.11331 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.11331 0.00000 0.00000 28 3PZ 0.01639 0.00000 0.00000 -0.56415 -0.06100 29 4S -0.07444 0.00000 0.00000 0.06100 -0.03496 30 4PX 0.00000 -0.09572 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.09572 0.00000 0.00000 32 4PZ -0.03864 0.00000 0.00000 -0.19332 -0.03864 33 5XX -0.00679 0.00000 0.00000 0.01794 -0.00007 34 5YY -0.00679 0.00000 0.00000 0.01794 -0.00007 35 5ZZ 0.03070 0.00000 0.00000 -0.06604 0.00388 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.04694 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.04694 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 0.00492 0.00168 15 5YY 0.00000 0.00000 0.00492 0.00168 0.00168 16 5ZZ 0.00000 0.00000 -0.02186 -0.00192 -0.00192 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00864 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00864 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00470 -0.00067 -0.00067 21 2S 0.00000 0.00000 -0.02039 0.00326 0.00326 22 2PX 0.03670 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.03670 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.07376 0.00725 0.00725 25 3S 0.00000 0.00000 0.03864 -0.00679 -0.00679 26 3PX -0.09572 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.09572 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.19332 -0.01794 -0.01794 29 4S 0.00000 0.00000 0.03864 -0.00007 -0.00007 30 4PX -0.06912 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.06912 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -0.06721 -0.00523 -0.00523 33 5XX 0.00000 0.00000 0.00523 0.00088 0.00088 34 5YY 0.00000 0.00000 0.00523 0.00088 0.00088 35 5ZZ 0.00000 0.00000 -0.02148 -0.00279 -0.00279 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02377 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.02377 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 0.00434 0.00000 0.00000 0.00000 2.16118 21 2S -0.01782 0.00000 0.00000 0.00000 -0.61954 22 2PX 0.00000 0.00000 0.01823 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.01823 0.00000 24 2PZ -0.02914 0.00000 0.00000 0.00000 0.00483 25 3S 0.03070 0.00000 0.00000 0.00000 0.05445 26 3PX 0.00000 0.00000 -0.04694 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.04694 0.00000 28 3PZ 0.06604 0.00000 0.00000 0.00000 -0.01190 29 4S 0.00388 0.00000 0.00000 0.00000 0.06847 30 4PX 0.00000 0.00000 -0.02377 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.02377 0.00000 32 4PZ 0.02148 0.00000 0.00000 0.00000 -0.00402 33 5XX -0.00279 0.00000 0.00000 0.00000 0.02218 34 5YY -0.00279 0.00000 0.00000 0.00000 0.02218 35 5ZZ 0.00885 0.00000 0.00000 0.00000 0.02520 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00186 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 -0.00186 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 -0.02198 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 -0.02609 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 0.58063 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 0.58063 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 0.08866 -0.01090 29 4S -0.01283 0.00000 0.00000 -0.01090 -0.01209 30 4PX 0.00000 -0.01173 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01173 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00227 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 -0.01173 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01173 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02391 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 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 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 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962887 0.037113 2 Cl 0.037113 16.962887 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): = 180.8671 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= -22.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9857 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= -155.9920 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4773 YYZZ= -35.4773 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490685497582D+01 E-N=-2.336809898495D+03 KE= 9.176461652462D+02 Symmetry AG KE= 3.690119814355D+02 Symmetry B1G KE= 2.576216748238D-35 Symmetry B2G KE= 4.631633777729D+01 Symmetry B3G KE= 4.631633777729D+01 Symmetry AU KE= 7.059822947386D-35 Symmetry B1U KE= 3.649882785087D+02 Symmetry B2U KE= 4.550661487371D+01 Symmetry B3U KE= 4.550661487371D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602973 136.907294 3 (SGU)--O -9.518290 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285913 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 -0.933153 2.935084 12 (SGU)--O -0.777453 3.505458 13 (SGG)--O -0.473933 2.569132 14 (PIU)--O -0.406957 2.193585 15 (PIU)--O -0.406957 2.193585 16 (PIG)--O -0.313599 2.601982 17 (PIG)--O -0.313599 2.601982 18 (SGU)--V -0.142030 3.042243 19 (SGG)--V 0.317491 2.231877 20 (SGU)--V 0.367678 2.675495 21 (PIU)--V 0.405535 2.777343 22 (PIU)--V 0.405535 2.777343 23 (SGG)--V 0.408305 2.078941 24 (PIG)--V 0.454964 2.583552 25 (PIG)--V 0.454964 2.583552 26 (SGU)--V 0.509062 2.275879 27 (PIU)--V 0.714112 2.496778 28 (PIU)--V 0.714112 2.496778 29 (SGG)--V 0.754489 3.133145 30 (DLTG)--V 0.817871 2.609296 31 (DLTG)--V 0.817873 2.609296 32 (DLTU)--V 0.842558 2.640823 33 (DLTU)--V 0.842560 2.640823 34 (PIG)--V 0.938289 2.784356 35 (PIG)--V 0.938289 2.784356 36 (SGU)--V 1.256315 3.069351 37 (SGG)--V 4.118254 15.014893 38 (SGU)--V 4.213797 14.943473 Total kinetic energy from orbitals= 9.176461652462D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.860 Approx polarizability: 13.737 0.000 13.737 0.000 0.000 58.358 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78614 2 Cl 1 S Cor( 2S) 1.99994 -10.20142 3 Cl 1 S Val( 3S) 1.94193 -0.94104 4 Cl 1 S Ryd( 4S) 0.00255 0.46454 5 Cl 1 S Ryd( 5S) 0.00000 4.14136 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28445 13 Cl 1 pz Val( 3p) 1.04417 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46886 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88255 20 Cl 2 S Cor( 1S) 2.00000 -100.78614 21 Cl 2 S Cor( 2S) 1.99994 -10.20142 22 Cl 2 S Val( 3S) 1.94193 -0.94104 23 Cl 2 S Ryd( 4S) 0.00255 0.46454 24 Cl 2 S Ryd( 5S) 0.00000 4.14136 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28445 32 Cl 2 pz Val( 3p) 1.04417 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46886 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88255 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97976 0.02032 17.00000 Cl 2 0.00000 9.99992 6.97976 0.02032 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95952 0.04064 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95952 ( 99.7109% of 14) Natural Minimal Basis 33.95936 ( 99.8805% of 34) Natural Rydberg Basis 0.04064 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99034 0.00966 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99034 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00966 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00966 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2392 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2392 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99768) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99768) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0990 -0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 21. (0.00003) RY*( 4)Cl 1 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9040 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.58%)d99.99( 94.60%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0990 0.1897 0.0000 0.0000 0.0000 0.0000 -0.9726 31. (0.00003) RY*( 4)Cl 2 s( 32.75%)p 1.93( 63.07%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.47%)p 0.50( 33.31%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.30%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62995 2. CR ( 1)Cl 1 2.00000 -100.78614 3. CR ( 2)Cl 1 1.99994 -10.20140 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28445 7. CR ( 1)Cl 2 2.00000 -100.78614 8. CR ( 2)Cl 2 1.99994 -10.20140 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28445 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99768 -0.35988 28(v) 14. LP ( 3)Cl 1 1.99768 -0.35988 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99768 -0.35988 18(v) 17. LP ( 3)Cl 2 1.99768 -0.35988 19(v) 18. RY*( 1)Cl 1 0.00232 0.71778 19. RY*( 2)Cl 1 0.00232 0.71778 20. RY*( 3)Cl 1 0.00016 0.78259 21. RY*( 4)Cl 1 0.00003 0.63792 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 0.71778 29. RY*( 2)Cl 2 0.00232 0.71778 30. RY*( 3)Cl 2 0.00016 0.78259 31. RY*( 4)Cl 2 0.00003 0.63792 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 -0.09217 ------------------------------- 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 --- -0.0052 -0.0041 -0.0040 9.7097 9.7097 520.4585 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 -- 520.4585 Red. masses -- 34.9689 Frc consts -- 5.5809 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 260.25792 260.25792 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) 0.33280 Rotational constant (GHZ): 6.934433 Zero-point vibrational energy 3113.0 (Joules/Mol) 0.74403 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.82 (Kelvin) Zero-point correction= 0.001186 (Hartree/Particle) Thermal correction to Energy= 0.003756 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346123 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.173 53.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.118 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319239D+10 9.504116 21.884036 Total V=0 0.112071D+11 10.049495 23.139818 Vib (Bot) 0.310007D+00 -0.508628 -1.171159 Vib (Bot) 1 0.310007D+00 -0.508628 -1.171159 Vib (V=0) 0.108831D+01 0.036751 0.084623 Vib (V=0) 1 0.108831D+01 0.036751 0.084623 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447942D+03 2.651222 6.104663 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000008098 2 17 0.000000000 0.000000000 0.000008098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008098 RMS 0.000004675 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008098 RMS 0.000008098 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 0.17923 ITU= 0 Eigenvalues --- 0.17923 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85812 -0.00001 0.00000 -0.00005 -0.00005 3.85808 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-1.829341D-10 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-144|Freq|RB3LYP|6-31G(d,p)|Cl2|LL4915|03-Ma r-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|Cl,0.,0.,1.0208158741|Cl,0.,0.,-1 .0208158741||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498789|RMSD =7.770e-010|RMSF=4.675e-006|ZeroPoint=0.0011857|Thermal=0.0037556|Dipo le=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.|Polar=10.7025916,0.,10.7025916,0.,0.,33.8598798|PG=D*H [C*(Cl1 .Cl1)]|NImag=0||0.00006238,0.,0.00006238,0.,0.,0.17923180,-0.00006238, 0.,0.,0.00006238,0.,-0.00006238,0.,0.,0.00006238,0.,0.,-0.17923180,0., 0.,0.17923180||0.,0.,0.00000810,0.,0.,-0.00000810|||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 16:48:17 2016.