Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2019 ****************************************** %chk=C:\G09W\AnnaGuoCl2opt3.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; -------------- AnnaguoCl2opt3 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. -0.84105 Cl 0. 0. 0.84105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6821 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.841046 2 17 0 0.000000 0.000000 0.841046 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.841046 2 17 0 0.000000 0.000000 -0.841046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.2156678 10.2156678 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 90.9179114293 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= 2.45D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.271400022 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.58439-101.58438 -9.50991 -9.50960 -7.27696 Alpha occ. eigenvalues -- -7.27571 -7.26097 -7.26097 -7.26091 -7.26091 Alpha occ. eigenvalues -- -1.05928 -0.73140 -0.50171 -0.46394 -0.46394 Alpha occ. eigenvalues -- -0.27567 -0.27567 Alpha virt. eigenvalues -- -0.00503 0.23155 0.34701 0.39469 0.39469 Alpha virt. eigenvalues -- 0.40268 0.46374 0.46374 0.59162 0.59950 Alpha virt. eigenvalues -- 0.59950 0.77136 0.77136 0.87213 0.87213 Alpha virt. eigenvalues -- 0.91401 1.10789 1.10789 1.51535 4.09492 Alpha virt. eigenvalues -- 4.32369 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -101.58439-101.58438 -9.50991 -9.50960 -7.27696 1 1 Cl 1S 0.70427 0.70428 -0.20123 -0.20123 -0.00237 2 2S 0.01072 0.01074 0.72247 0.72279 0.00872 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00004 -0.00006 -0.00763 -0.00728 0.70018 6 3S -0.01508 -0.01474 0.05317 0.05349 -0.00150 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 0.00005 -0.00002 -0.00057 -0.00244 0.02060 10 4S 0.00141 0.00104 -0.00757 -0.01524 -0.00094 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 -0.00014 -0.00001 0.00053 0.00428 -0.00619 14 5XX 0.00537 0.00534 -0.01229 -0.01182 0.00065 15 5YY 0.00537 0.00534 -0.01229 -0.01182 0.00065 16 5ZZ 0.00546 0.00528 -0.01199 -0.01011 0.00020 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70427 0.70428 -0.20123 0.20123 -0.00237 21 2S -0.01072 0.01074 0.72247 -0.72279 0.00872 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00004 0.00006 0.00763 -0.00728 -0.70018 25 3S 0.01508 -0.01474 0.05317 -0.05349 -0.00150 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 0.00005 0.00002 0.00057 -0.00244 -0.02060 29 4S -0.00141 0.00104 -0.00757 0.01524 -0.00094 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 -0.00014 0.00001 -0.00053 0.00428 0.00619 33 5XX -0.00537 0.00534 -0.01229 0.01182 0.00065 34 5YY -0.00537 0.00534 -0.01229 0.01182 0.00065 35 5ZZ -0.00546 0.00528 -0.01199 0.01011 0.00020 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -7.27571 -7.26097 -7.26097 -7.26091 -7.26091 1 1 Cl 1S -0.00224 0.00000 0.00000 0.00000 0.00000 2 2S 0.00816 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70083 0.00000 0.70068 0.00000 4 2PY 0.00000 0.00000 0.70083 0.00000 0.70068 5 2PZ 0.69990 0.00000 0.00000 0.00000 0.00000 6 3S 0.00016 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01979 0.00000 0.02055 0.00000 8 3PY 0.00000 0.00000 0.01979 0.00000 0.02055 9 3PZ 0.02437 0.00000 0.00000 0.00000 0.00000 10 4S 0.00252 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00481 0.00000 -0.00663 0.00000 12 4PY 0.00000 0.00000 -0.00481 0.00000 -0.00663 13 4PZ -0.00665 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00045 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00045 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00425 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 -0.00099 0.00000 19 5YZ 0.00000 0.00000 -0.00027 0.00000 -0.00099 20 2 Cl 1S 0.00224 0.00000 0.00000 0.00000 0.00000 21 2S -0.00816 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.70083 0.00000 -0.70068 0.00000 23 2PY 0.00000 0.00000 0.70083 0.00000 -0.70068 24 2PZ 0.69990 0.00000 0.00000 0.00000 0.00000 25 3S -0.00016 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.01979 0.00000 -0.02055 0.00000 27 3PY 0.00000 0.00000 0.01979 0.00000 -0.02055 28 3PZ 0.02437 0.00000 0.00000 0.00000 0.00000 29 4S -0.00252 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 -0.00481 0.00000 0.00663 0.00000 31 4PY 0.00000 0.00000 -0.00481 0.00000 0.00663 32 4PZ -0.00665 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00045 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00045 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00425 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 -0.00099 0.00000 38 5YZ 0.00000 0.00000 0.00027 0.00000 -0.00099 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -1.05928 -0.73140 -0.50171 -0.46394 -0.46394 1 1 Cl 1S 0.05561 0.06140 0.02232 0.00000 0.00000 2 2S -0.24704 -0.27635 -0.10746 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.20028 4 2PY 0.00000 0.00000 0.00000 -0.20028 0.00000 5 2PZ 0.09116 -0.05117 -0.20600 0.00000 0.00000 6 3S 0.48741 0.57477 0.20415 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.50898 8 3PY 0.00000 0.00000 0.00000 0.50898 0.00000 9 3PZ -0.20724 0.11403 0.51980 0.00000 0.00000 10 4S 0.11859 0.30311 0.21335 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.20717 12 4PY 0.00000 0.00000 0.00000 0.20717 0.00000 13 4PZ -0.00295 0.00410 0.13490 0.00000 0.00000 14 5XX -0.02472 0.00034 0.01812 0.00000 0.00000 15 5YY -0.02472 0.00034 0.01812 0.00000 0.00000 16 5ZZ 0.05517 -0.01848 -0.06488 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 -0.06713 19 5YZ 0.00000 0.00000 0.00000 -0.06713 0.00000 20 2 Cl 1S 0.05561 -0.06140 0.02232 0.00000 0.00000 21 2S -0.24704 0.27635 -0.10746 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.20028 23 2PY 0.00000 0.00000 0.00000 -0.20028 0.00000 24 2PZ -0.09116 -0.05117 0.20600 0.00000 0.00000 25 3S 0.48741 -0.57477 0.20415 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.50898 27 3PY 0.00000 0.00000 0.00000 0.50898 0.00000 28 3PZ 0.20724 0.11403 -0.51980 0.00000 0.00000 29 4S 0.11859 -0.30311 0.21335 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.20717 31 4PY 0.00000 0.00000 0.00000 0.20717 0.00000 32 4PZ 0.00295 0.00410 -0.13490 0.00000 0.00000 33 5XX -0.02472 -0.00034 0.01812 0.00000 0.00000 34 5YY -0.02472 -0.00034 0.01812 0.00000 0.00000 35 5ZZ 0.05517 0.01848 -0.06488 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 0.06713 38 5YZ 0.00000 0.00000 0.00000 0.06713 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.27567 -0.27567 -0.00503 0.23155 0.34701 1 1 Cl 1S 0.00000 0.00000 -0.02632 0.02859 -0.03931 2 2S 0.00000 0.00000 0.12407 -0.00479 0.07740 3 2PX -0.21529 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21529 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.18026 0.04823 0.12332 6 3S 0.00000 0.00000 -0.27376 0.64594 -0.72123 7 3PX 0.56650 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.56650 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.50423 -0.28980 -0.49493 10 4S 0.00000 0.00000 -1.03649 -0.61573 0.90332 11 4PX 0.36416 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.36416 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.05526 0.55282 0.66107 14 5XX 0.00000 0.00000 -0.04225 -0.06615 -0.08755 15 5YY 0.00000 0.00000 -0.04225 -0.06615 -0.08755 16 5ZZ 0.00000 0.00000 0.10486 0.33496 0.05334 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.02486 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.02486 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.02632 0.02859 -0.03931 21 2S 0.00000 0.00000 -0.12407 -0.00479 0.07740 22 2PX 0.21529 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21529 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.18026 -0.04823 -0.12332 25 3S 0.00000 0.00000 0.27376 0.64594 -0.72123 26 3PX -0.56650 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.56650 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.50423 0.28980 0.49493 29 4S 0.00000 0.00000 1.03649 -0.61573 0.90332 30 4PX -0.36416 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.36416 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 1.05526 -0.55282 -0.66107 33 5XX 0.00000 0.00000 0.04225 -0.06615 -0.08755 34 5YY 0.00000 0.00000 0.04225 -0.06615 -0.08755 35 5ZZ 0.00000 0.00000 -0.10486 0.33496 0.05334 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02486 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.02486 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.39469 0.39469 0.40268 0.46374 0.46374 1 1 Cl 1S 0.00000 0.00000 -0.02473 0.00000 0.00000 2 2S 0.00000 0.00000 0.02690 0.00000 0.00000 3 2PX -0.19649 0.00000 0.00000 0.20891 0.00000 4 2PY 0.00000 -0.19649 0.00000 0.00000 0.20891 5 2PZ 0.00000 0.00000 0.20446 0.00000 0.00000 6 3S 0.00000 0.00000 -0.50766 0.00000 0.00000 7 3PX 0.77298 0.00000 0.00000 -0.82152 0.00000 8 3PY 0.00000 0.77298 0.00000 0.00000 -0.82152 9 3PZ 0.00000 0.00000 -0.75876 0.00000 0.00000 10 4S 0.00000 0.00000 0.33414 0.00000 0.00000 11 4PX -0.74565 0.00000 0.00000 1.18322 0.00000 12 4PY 0.00000 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0.00000 -0.00187 0.00004 0.00001 34 5YY 0.00000 0.00000 -0.00187 0.00001 0.00004 35 5ZZ 0.00000 0.00000 0.00698 -0.00032 -0.00032 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00553 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00553 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01583 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01025 19 5YZ 0.00000 0.00000 0.00000 0.01025 20 2 Cl 1S 0.00001 0.00000 0.00000 0.00000 2.16073 21 2S -0.00048 0.00000 0.00000 0.00000 -0.16505 22 2PX 0.00000 0.00000 -0.00014 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00014 0.00000 24 2PZ -0.00090 0.00000 0.00000 0.00000 0.00000 25 3S 0.00948 0.00000 0.00000 0.00000 0.00055 26 3PX 0.00000 0.00000 0.00941 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00941 0.00000 28 3PZ 0.02663 0.00000 0.00000 0.00000 0.00000 29 4S -0.00093 0.00000 0.00000 0.00000 0.00247 30 4PX 0.00000 0.00000 0.00553 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00553 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00032 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00032 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00473 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 0.00116 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00116 0.00000 21 22 23 24 25 21 2S 2.38741 22 2PX 0.00000 2.13714 23 2PY 0.00000 0.00000 2.13714 24 2PZ 0.00000 0.00000 0.00000 2.06716 25 3S -0.15074 0.00000 0.00000 0.00000 1.23148 26 3PX 0.00000 -0.12733 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12733 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.06529 0.00000 29 4S -0.07794 0.00000 0.00000 0.00000 0.45311 30 4PX 0.00000 -0.01826 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01826 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00532 0.00000 33 5XX -0.00406 0.00000 0.00000 0.00000 -0.01394 34 5YY -0.00406 0.00000 0.00000 0.00000 -0.01394 35 5ZZ -0.00535 0.00000 0.00000 0.00000 0.00245 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 1.16158 27 3PY 0.00000 1.16158 28 3PZ 0.00000 0.00000 0.65433 29 4S 0.00000 0.00000 0.00000 0.30351 30 4PX 0.38896 0.00000 0.00000 0.00000 0.35120 31 4PY 0.00000 0.38896 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.08853 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00161 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00161 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01540 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 0.35120 32 4PZ 0.00000 0.03665 33 5XX 0.00000 0.00000 0.00258 34 5YY 0.00000 0.00000 0.00086 0.00258 35 5ZZ 0.00000 0.00000 -0.00148 -0.00148 0.01583 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 0.01025 38 5YZ 0.00000 0.00000 0.01025 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98763 3 2PX 1.99294 4 2PY 1.99294 5 2PZ 1.98767 6 3S 1.46360 7 3PX 1.38097 8 3PY 1.38097 9 3PZ 0.90590 10 4S 0.54370 11 4PX 0.59988 12 4PY 0.59988 13 4PZ 0.11292 14 5XX -0.01979 15 5YY -0.01979 16 5ZZ 0.03951 17 5XY 0.00000 18 5XZ 0.02621 19 5YZ 0.02621 20 2 Cl 1S 1.99865 21 2S 1.98763 22 2PX 1.99294 23 2PY 1.99294 24 2PZ 1.98767 25 3S 1.46360 26 3PX 1.38097 27 3PY 1.38097 28 3PZ 0.90590 29 4S 0.54370 30 4PX 0.59988 31 4PY 0.59988 32 4PZ 0.11292 33 5XX -0.01979 34 5YY -0.01979 35 5ZZ 0.03951 36 5XY 0.00000 37 5XZ 0.02621 38 5YZ 0.02621 Condensed to atoms (all electrons): 1 2 1 Cl 17.210743 -0.210743 2 Cl -0.210743 17.210743 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): = 140.1289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.6830 YY= -24.6830 ZZ= -23.5944 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3629 YY= -0.3629 ZZ= 0.7257 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.2878 YYYY= -26.2878 ZZZZ= -116.0017 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.7626 XXZZ= -27.3474 YYZZ= -27.3474 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.091791142929D+01 E-N=-2.369433648315D+03 KE= 9.185682217594D+02 Symmetry AG KE= 3.697055890492D+02 Symmetry B1G KE= 1.141394419016D-34 Symmetry B2G KE= 4.639372021364D+01 Symmetry B3G KE= 4.639372021364D+01 Symmetry AU KE= 3.233246315062D-34 Symmetry B1U KE= 3.648626468765D+02 Symmetry B2U KE= 4.560627270321D+01 Symmetry B3U KE= 4.560627270321D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.584386 136.905245 2 (SGG)--O -101.584382 136.906488 3 (SGG)--O -9.509913 21.535513 4 (SGU)--O -9.509598 21.540112 5 (SGG)--O -7.276962 20.520821 6 (SGU)--O -7.275708 20.516730 7 (PIU)--O -7.260967 20.554440 8 (PIU)--O -7.260967 20.554440 9 (PIG)--O -7.260913 20.548156 10 (PIG)--O -7.260913 20.548156 11 (SGG)--O -1.059284 3.071783 12 (SGU)--O -0.731395 3.469236 13 (SGG)--O -0.501710 2.818189 14 (PIU)--O -0.463940 2.248696 15 (PIU)--O -0.463940 2.248696 16 (PIG)--O -0.275674 2.648704 17 (PIG)--O -0.275674 2.648704 18 (SGU)--V -0.005027 2.752813 19 (SGG)--V 0.231551 1.439277 20 (SGG)--V 0.347010 2.293942 21 (PIU)--V 0.394686 2.436375 22 (PIU)--V 0.394686 2.436375 23 (SGU)--V 0.402676 2.958131 24 (PIG)--V 0.463740 2.693430 25 (PIG)--V 0.463740 2.693430 26 (SGU)--V 0.591619 2.805211 27 (PIU)--V 0.599503 2.595829 28 (PIU)--V 0.599503 2.595829 29 (DLTG)--V 0.771361 2.562148 30 (DLTG)--V 0.771361 2.562148 31 (DLTU)--V 0.872127 2.690761 32 (DLTU)--V 0.872127 2.690761 33 (SGG)--V 0.914007 3.206649 34 (PIG)--V 1.107895 3.017565 35 (PIG)--V 1.107895 3.017565 36 (SGU)--V 1.515349 4.194577 37 (SGG)--V 4.094917 15.116528 38 (SGU)--V 4.323689 14.902001 Total kinetic energy from orbitals= 9.185682217594D+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: AnnaguoCl2opt3 Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.37435 2 Cl 1 S Cor( 2S) 1.99974 -10.51418 3 Cl 1 S Val( 3S) 1.85159 -0.95942 4 Cl 1 S Ryd( 4S) 0.01295 0.48143 5 Cl 1 S Ryd( 5S) 0.00000 4.10692 6 Cl 1 px Cor( 2p) 1.99998 -7.25760 7 Cl 1 px Val( 3p) 1.98291 -0.36509 8 Cl 1 px Ryd( 4p) 0.00570 0.43971 9 Cl 1 py Cor( 2p) 1.99998 -7.25760 10 Cl 1 py Val( 3p) 1.98291 -0.36509 11 Cl 1 py Ryd( 4p) 0.00570 0.43971 12 Cl 1 pz Cor( 2p) 1.99991 -7.27090 13 Cl 1 pz Val( 3p) 1.10514 -0.34186 14 Cl 1 pz Ryd( 4p) 0.01186 0.50978 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82174 16 Cl 1 dxz Ryd( 3d) 0.01141 0.83515 17 Cl 1 dyz Ryd( 3d) 0.01141 0.83515 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82174 19 Cl 1 dz2 Ryd( 3d) 0.01880 1.05380 20 Cl 2 S Cor( 1S) 2.00000 -100.37435 21 Cl 2 S Cor( 2S) 1.99974 -10.51418 22 Cl 2 S Val( 3S) 1.85159 -0.95942 23 Cl 2 S Ryd( 4S) 0.01295 0.48143 24 Cl 2 S Ryd( 5S) 0.00000 4.10692 25 Cl 2 px Cor( 2p) 1.99998 -7.25760 26 Cl 2 px Val( 3p) 1.98291 -0.36509 27 Cl 2 px Ryd( 4p) 0.00570 0.43971 28 Cl 2 py Cor( 2p) 1.99998 -7.25760 29 Cl 2 py Val( 3p) 1.98291 -0.36509 30 Cl 2 py Ryd( 4p) 0.00570 0.43971 31 Cl 2 pz Cor( 2p) 1.99991 -7.27090 32 Cl 2 pz Val( 3p) 1.10514 -0.34186 33 Cl 2 pz Ryd( 4p) 0.01186 0.50978 34 Cl 2 dxy Ryd( 3d) 0.00000 0.82174 35 Cl 2 dxz Ryd( 3d) 0.01141 0.83515 36 Cl 2 dyz Ryd( 3d) 0.01141 0.83515 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.82174 38 Cl 2 dz2 Ryd( 3d) 0.01880 1.05380 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99962 6.92256 0.07782 17.00000 Cl 2 0.00000 9.99962 6.92256 0.07782 17.00000 ======================================================================= * Total * 0.00000 19.99924 13.84511 0.15564 34.00000 Natural Population -------------------------------------------------------- Core 19.99924 ( 99.9962% of 20) Valence 13.84511 ( 98.8937% of 14) Natural Minimal Basis 33.84436 ( 99.5422% of 34) Natural Rydberg Basis 0.15564 ( 0.4578% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.85)3p( 5.07)4S( 0.01)3d( 0.04)4p( 0.02) Cl 2 [core]3S( 1.85)3p( 5.07)4S( 0.01)3d( 0.04)4p( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.94471 0.05529 10 1 0 6 0 0 0.11 2(2) 1.90 33.94471 0.05529 10 1 0 6 0 0 0.11 3(1) 1.80 33.94471 0.05529 10 1 0 6 0 0 0.11 4(2) 1.80 33.94471 0.05529 10 1 0 6 0 0 0.11 5(1) 1.70 33.94471 0.05529 10 1 0 6 0 0 0.11 6(2) 1.70 33.94471 0.05529 10 1 0 6 0 0 0.11 7(1) 1.60 33.94471 0.05529 10 1 0 6 0 0 0.11 8(2) 1.60 33.94471 0.05529 10 1 0 6 0 0 0.11 9(1) 1.50 33.94471 0.05529 10 1 0 6 0 0 0.11 10(2) 1.50 33.94471 0.05529 10 1 0 6 0 0 0.11 11(1) 1.90 33.94471 0.05529 10 1 0 6 0 0 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99924 ( 99.996% of 20) Valence Lewis 13.94547 ( 99.610% of 14) ================== ============================ Total Lewis 33.94471 ( 99.837% of 34) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 34) Rydberg non-Lewis 0.05528 ( 0.163% of 34) ================== ============================ Total non-Lewis 0.05529 ( 0.163% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 15.46%)p 5.35( 82.73%)d 0.12( 1.81%) 0.0000 0.0000 -0.3781 0.1078 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9033 -0.1066 0.0000 0.0000 0.0000 0.0000 -0.1346 ( 50.00%) 0.7071*Cl 2 s( 15.46%)p 5.35( 82.73%)d 0.12( 1.81%) 0.0000 0.0000 -0.3781 0.1078 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9033 0.1066 0.0000 0.0000 0.0000 0.0000 -0.1346 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. (1.99974) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99998) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99991) 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. (1.99974) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99998) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99998) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99991) 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. (1.99968) LP ( 1)Cl 1 s( 85.49%)p 0.17( 14.48%)d 0.00( 0.03%) 0.0000 0.0000 0.9244 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3803 -0.0135 0.0000 0.0000 0.0000 0.0000 -0.0163 13. (1.98653) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0332 0.0000 0.0000 0.0000 14. (1.98653) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0332 0.0000 0.0000 15. (1.99968) LP ( 1)Cl 2 s( 85.49%)p 0.17( 14.48%)d 0.00( 0.03%) 0.0000 0.0000 0.9244 0.0220 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3803 0.0135 0.0000 0.0000 0.0000 0.0000 -0.0163 16. (1.98653) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0332 0.0000 0.0000 0.0000 17. (1.98653) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0332 0.0000 0.0000 18. (0.01349) RY*( 1)Cl 1 s( 0.00%)p 1.00( 31.69%)d 2.16( 68.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0124 0.5628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 0.0000 19. (0.01349) RY*( 2)Cl 1 s( 0.00%)p 1.00( 31.69%)d 2.16( 68.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0124 0.5628 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 20. (0.00053) RY*( 3)Cl 1 s( 58.23%)p 0.41( 23.98%)d 0.31( 17.79%) 0.0000 0.0000 0.0452 0.7604 -0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1881 -0.4521 0.0000 0.0000 0.0000 0.0000 -0.4218 21. (0.00013) RY*( 4)Cl 1 s( 38.87%)p 0.39( 15.10%)d 1.18( 46.03%) 0.0000 0.0000 -0.0231 0.6157 -0.0954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0632 0.3834 0.0000 0.0000 0.0000 0.0000 0.6785 22. (0.00000) RY*( 5)Cl 1 s( 99.76%)p 0.00( 0.03%)d 0.00( 0.21%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 68.42%)d 0.46( 31.58%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 68.42%)d 0.46( 31.58%) 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( 2.19%)p29.09( 63.69%)d15.59( 34.12%) 28. (0.01349) RY*( 1)Cl 2 s( 0.00%)p 1.00( 31.69%)d 2.16( 68.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.5628 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 0.0000 29. (0.01349) RY*( 2)Cl 2 s( 0.00%)p 1.00( 31.69%)d 2.16( 68.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0124 -0.5628 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 30. (0.00053) RY*( 3)Cl 2 s( 58.23%)p 0.41( 23.98%)d 0.31( 17.79%) 0.0000 0.0000 0.0452 0.7604 -0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1881 0.4521 0.0000 0.0000 0.0000 0.0000 -0.4218 31. (0.00013) RY*( 4)Cl 2 s( 38.87%)p 0.39( 15.10%)d 1.18( 46.03%) 0.0000 0.0000 -0.0231 0.6157 -0.0954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0632 -0.3834 0.0000 0.0000 0.0000 0.0000 0.6785 32. (0.00000) RY*( 5)Cl 2 s( 99.76%)p 0.00( 0.03%)d 0.00( 0.21%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 68.42%)d 0.46( 31.58%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 68.42%)d 0.46( 31.58%) 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( 2.19%)p29.09( 63.69%)d15.59( 34.12%) 38. (0.00001) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 15.46%)p 5.35( 82.73%)d 0.12( 1.81%) ( 50.00%) -0.7071*Cl 2 s( 15.46%)p 5.35( 82.73%)d 0.12( 1.81%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 2)Cl 1 / 30. RY*( 3)Cl 2 1.60 10.98 0.118 8. CR ( 2)Cl 2 / 20. RY*( 3)Cl 1 1.60 10.98 0.118 12. LP ( 1)Cl 1 / 30. RY*( 3)Cl 2 0.70 1.36 0.027 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 8.62 1.01 0.083 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 8.62 1.01 0.083 15. LP ( 1)Cl 2 / 20. RY*( 3)Cl 1 0.70 1.36 0.027 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 8.62 1.01 0.083 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 8.62 1.01 0.083 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 -0.92328 2. CR ( 1)Cl 1 2.00000 -100.37435 3. CR ( 2)Cl 1 1.99974 -10.51429 30(v) 4. CR ( 3)Cl 1 1.99998 -7.25757 5. CR ( 4)Cl 1 1.99998 -7.25757 6. CR ( 5)Cl 1 1.99991 -7.27089 7. CR ( 1)Cl 2 2.00000 -100.37435 8. CR ( 2)Cl 2 1.99974 -10.51429 20(v) 9. CR ( 3)Cl 2 1.99998 -7.25757 10. CR ( 4)Cl 2 1.99998 -7.25757 11. CR ( 5)Cl 2 1.99991 -7.27089 12. LP ( 1)Cl 1 1.99968 -0.89332 30(v) 13. LP ( 2)Cl 1 1.98653 -0.36630 28(v) 14. LP ( 3)Cl 1 1.98653 -0.36630 29(v) 15. LP ( 1)Cl 2 1.99968 -0.89332 20(v) 16. LP ( 2)Cl 2 1.98653 -0.36630 18(v) 17. LP ( 3)Cl 2 1.98653 -0.36630 19(v) 18. RY*( 1)Cl 1 0.01349 0.64231 19. RY*( 2)Cl 1 0.01349 0.64231 20. RY*( 3)Cl 1 0.00053 0.46471 21. RY*( 4)Cl 1 0.00013 0.80425 22. RY*( 5)Cl 1 0.00000 4.02100 23. RY*( 6)Cl 1 0.00000 0.82174 24. RY*( 7)Cl 1 0.00000 0.63372 25. RY*( 8)Cl 1 0.00000 0.63372 26. RY*( 9)Cl 1 0.00000 0.82174 27. RY*( 10)Cl 1 0.00000 0.82591 28. RY*( 1)Cl 2 0.01349 0.64231 29. RY*( 2)Cl 2 0.01349 0.64231 30. RY*( 3)Cl 2 0.00053 0.46471 31. RY*( 4)Cl 2 0.00013 0.80425 32. RY*( 5)Cl 2 0.00000 4.02100 33. RY*( 6)Cl 2 0.00000 0.82174 34. RY*( 7)Cl 2 0.00000 0.63372 35. RY*( 8)Cl 2 0.00000 0.63372 36. RY*( 9)Cl 2 0.00000 0.82174 37. RY*( 10)Cl 2 0.00000 0.82591 38. BD*( 1)Cl 1 -Cl 2 0.00001 0.17969 ------------------------------- Total Lewis 33.94471 ( 99.8374%) Valence non-Lewis 0.00001 ( 0.0000%) Rydberg non-Lewis 0.05528 ( 0.1626%) ------------------------------- 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 -0.310678744 2 17 0.000000000 0.000000000 0.310678744 ------------------------------------------------------------------- Cartesian Forces: Max 0.310678744 RMS 0.179370457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.310678744 RMS 0.310678744 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 1.26552 ITU= 0 Eigenvalues --- 1.26552 RFO step: Lambda=-7.21560067D-02 EMin= 1.26551894D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.03225279 Iteration 2 RMS(Cart)= 0.02280617 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.11D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17869 0.31068 0.00000 0.23225 0.23225 3.41094 Item Value Threshold Converged? Maximum Force 0.310679 0.000450 NO RMS Force 0.310679 0.000300 NO Maximum Displacement 0.116126 0.001800 NO RMS Displacement 0.164228 0.001200 NO Predicted change in Energy=-3.802410D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -0.902497 2 17 0 0.000000 0.000000 0.902497 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.902497 2 17 0 0.000000 0.000000 -0.902497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.8718516 8.8718516 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 84.7272684036 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= 2.69D-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: "C:\G09W\AnnaGuoCl2opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.322856975 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0024 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 -0.146882696 2 17 0.000000000 0.000000000 0.146882696 ------------------------------------------------------------------- Cartesian Forces: Max 0.146882696 RMS 0.084802764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.146882696 RMS 0.146882696 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= -5.15D-02 DEPred=-3.80D-02 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9676D-01 Trust test= 1.35D+00 RLast= 2.32D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.70525 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.114 exceeds DXMaxT= 0.505 scaled by 0.906 Quartic linear search produced a step of 4.34473. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80907570 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60907570 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40907570 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20907570 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00907570 Iteration 6 RMS(Cart)= 0.00641749 RMS(Int)= 0.00000000 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.09D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41094 0.14688 1.00908 0.00000 1.00908 4.42002 Item Value Threshold Converged? Maximum Force 0.146883 0.000450 NO RMS Force 0.146883 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-2.108384D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.169487 2 17 0 0.000000 0.000000 1.169487 --------------------------------------------------------------------- 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 1.169487 2 17 0 0.000000 0.000000 -1.169487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.2834191 5.2834191 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 65.3843183686 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: "C:\G09W\AnnaGuoCl2opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.331998925 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0033 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 0.050128694 2 17 0.000000000 0.000000000 -0.050128694 ------------------------------------------------------------------- Cartesian Forces: Max 0.050128694 RMS 0.028941815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050128694 RMS 0.050128694 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 0.19524 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 0.563 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of -0.55771. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.36277153 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.16277153 Iteration 3 RMS(Cart)= 0.11509685 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42002 -0.05013 -0.56277 0.00000 -0.56277 3.85725 Item Value Threshold Converged? Maximum Force 0.050129 0.000450 NO RMS Force 0.050129 0.000300 NO Maximum Displacement 0.281386 0.001800 NO RMS Displacement 0.397940 0.001200 NO Predicted change in Energy=-2.706317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.020584 2 17 0 0.000000 0.000000 1.020584 --------------------------------------------------------------------- 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 1.020584 2 17 0 0.000000 0.000000 -1.020584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9375847 6.9375847 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 74.9238728131 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 Lowest energy guess from the checkpoint file: "C:\G09W\AnnaGuoCl2opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) Virtual (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349878803 A.U. after 10 cycles NFock= 10 Conv=0.16D-09 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000149143 2 17 0.000000000 0.000000000 0.000149143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149143 RMS 0.000086108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000149143 RMS 0.000149143 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R1 0.08934 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08934 RFO step: Lambda= 0.00000000D+00 EMin= 8.93396959D-02 Quartic linear search produced a step of -0.00154. Iteration 1 RMS(Cart)= 0.00061374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85725 0.00015 0.00087 0.00000 0.00087 3.85812 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-9.579840D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0412 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.020584 2 17 0 0.000000 0.000000 1.020584 --------------------------------------------------------------------- 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 1.020584 2 17 0 0.000000 0.000000 -1.020584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9375847 6.9375847 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60295-101.60295 -9.51828 -9.51826 -7.28590 Alpha occ. eigenvalues -- -7.28590 -7.27044 -7.27044 -7.27041 -7.27041 Alpha occ. eigenvalues -- -0.93327 -0.77740 -0.47398 -0.40701 -0.40701 Alpha occ. eigenvalues -- -0.31356 -0.31356 Alpha virt. eigenvalues -- -0.14189 0.31748 0.36771 0.40555 0.40555 Alpha virt. eigenvalues -- 0.40809 0.45496 0.45496 0.50913 0.71397 Alpha virt. eigenvalues -- 0.71397 0.75464 0.81784 0.81784 0.84258 Alpha virt. eigenvalues -- 0.84258 0.93845 0.93845 1.25656 4.11809 Alpha virt. eigenvalues -- 4.21396 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60295-101.60295 -9.51828 -9.51826 -7.28590 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00140 2 2S 0.01072 0.01072 0.72292 0.72279 0.00507 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00456 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05249 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 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 0.00285 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00140 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00507 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00456 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05249 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 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 0.00285 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28590 -7.27044 -7.27044 -7.27041 -7.27041 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00505 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.49741 -0.49373 -0.44616 0.54059 4 2PY 0.00000 0.49373 0.49741 0.54059 0.44616 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 0.01413 -0.01402 -0.01248 0.01512 8 3PY 0.00000 0.01402 0.01413 0.01512 0.01248 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 -0.00439 0.00436 0.00304 -0.00368 12 4PY 0.00000 -0.00436 -0.00439 -0.00368 -0.00304 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00071 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00019 0.00019 0.00019 -0.00023 19 5YZ 0.00000 -0.00019 -0.00019 -0.00023 -0.00019 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00505 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.49741 0.49373 -0.44616 0.54059 23 2PY 0.00000 -0.49373 -0.49741 0.54059 0.44616 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 -0.01413 0.01402 -0.01248 0.01512 27 3PY 0.00000 -0.01402 -0.01413 0.01512 0.01248 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 0.00439 -0.00436 0.00304 -0.00368 31 4PY 0.00000 0.00436 0.00439 -0.00368 -0.00304 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00071 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00019 0.00019 -0.00019 0.00023 38 5YZ 0.00000 -0.00019 -0.00019 0.00023 0.00019 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93327 -0.77740 -0.47398 -0.40701 -0.40701 1 1 Cl 1S 0.05718 0.06291 0.01754 0.00000 0.00000 2 2S -0.25632 -0.28257 -0.08078 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.14013 0.13981 4 2PY 0.00000 0.00000 0.00000 -0.13981 -0.14013 5 2PZ 0.05186 -0.02662 -0.20299 0.00000 0.00000 6 3S 0.51035 0.58781 0.17700 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.35786 -0.35703 8 3PY 0.00000 0.00000 0.00000 0.35703 0.35786 9 3PZ -0.12658 0.06054 0.51941 0.00000 0.00000 10 4S 0.17700 0.25722 0.13206 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.17444 -0.17403 12 4PY 0.00000 0.00000 0.00000 0.17403 0.17444 13 4PZ -0.01694 0.00721 0.18268 0.00000 0.00000 14 5XX -0.01779 -0.00601 0.01226 0.00000 0.00000 15 5YY -0.01779 -0.00601 0.01226 0.00000 0.00000 16 5ZZ 0.03740 -0.01058 -0.05581 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.02330 0.02325 19 5YZ 0.00000 0.00000 0.00000 -0.02325 -0.02330 20 2 Cl 1S 0.05718 -0.06291 0.01754 0.00000 0.00000 21 2S -0.25632 0.28257 -0.08078 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.14013 0.13981 23 2PY 0.00000 0.00000 0.00000 -0.13981 -0.14013 24 2PZ -0.05186 -0.02662 0.20299 0.00000 0.00000 25 3S 0.51035 -0.58781 0.17700 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.35786 -0.35703 27 3PY 0.00000 0.00000 0.00000 0.35703 0.35786 28 3PZ 0.12658 0.06054 -0.51941 0.00000 0.00000 29 4S 0.17700 -0.25722 0.13206 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.17444 -0.17403 31 4PY 0.00000 0.00000 0.00000 0.17403 0.17444 32 4PZ 0.01694 0.00721 -0.18268 0.00000 0.00000 33 5XX -0.01779 0.00601 0.01226 0.00000 0.00000 34 5YY -0.01779 0.00601 0.01226 0.00000 0.00000 35 5ZZ 0.03740 0.01058 -0.05581 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.02330 -0.02325 38 5YZ 0.00000 0.00000 0.00000 0.02325 0.02330 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31356 -0.31356 -0.14189 0.31748 0.36771 1 1 Cl 1S 0.00000 0.00000 -0.01854 -0.05115 -0.02784 2 2S 0.00000 0.00000 0.08419 0.07779 0.05008 3 2PX -0.15162 0.15144 0.00000 0.00000 0.00000 4 2PY -0.15144 -0.15162 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21623 0.03459 0.18611 6 3S 0.00000 0.00000 -0.19631 -0.98594 -0.52545 7 3PX 0.39533 -0.39484 0.00000 0.00000 0.00000 8 3PY 0.39484 0.39533 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57529 -0.11215 -0.69599 10 4S 0.00000 0.00000 -0.31216 1.12762 0.29479 11 4PX 0.21843 -0.21816 0.00000 0.00000 0.00000 12 4PY 0.21816 0.21843 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56201 0.16931 0.96239 14 5XX 0.00000 0.00000 -0.01895 -0.03309 -0.01995 15 5YY 0.00000 0.00000 -0.01895 -0.03309 -0.01995 16 5ZZ 0.00000 0.00000 0.05379 -0.16001 -0.05513 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00868 -0.00867 0.00000 0.00000 0.00000 19 5YZ 0.00867 0.00868 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01854 -0.05115 0.02784 21 2S 0.00000 0.00000 -0.08419 0.07779 -0.05008 22 2PX 0.15162 -0.15144 0.00000 0.00000 0.00000 23 2PY 0.15144 0.15162 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21623 -0.03459 0.18611 25 3S 0.00000 0.00000 0.19631 -0.98594 0.52545 26 3PX -0.39533 0.39484 0.00000 0.00000 0.00000 27 3PY -0.39484 -0.39533 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57529 0.11215 -0.69599 29 4S 0.00000 0.00000 0.31216 1.12762 -0.29479 30 4PX -0.21843 0.21816 0.00000 0.00000 0.00000 31 4PY -0.21816 -0.21843 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.56201 -0.16931 0.96239 33 5XX 0.00000 0.00000 0.01895 -0.03309 0.01995 34 5YY 0.00000 0.00000 0.01895 -0.03309 0.01995 35 5ZZ 0.00000 0.00000 -0.05379 -0.16001 0.05513 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00868 -0.00867 0.00000 0.00000 0.00000 38 5YZ 0.00867 0.00868 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40555 0.40555 0.40809 0.45496 0.45496 1 1 Cl 1S 0.00000 0.00000 0.00104 0.00000 0.00000 2 2S 0.00000 0.00000 0.02100 0.00000 0.00000 3 2PX -0.15874 -0.14685 0.00000 0.14672 0.13909 4 2PY 0.14685 -0.15874 0.00000 -0.13909 0.14672 5 2PZ 0.00000 0.00000 0.15284 0.00000 0.00000 6 3S 0.00000 0.00000 0.05095 0.00000 0.00000 7 3PX 0.60496 0.55962 0.00000 -0.58198 -0.55173 8 3PY -0.55962 0.60496 0.00000 0.55173 -0.58198 9 3PZ 0.00000 0.00000 -0.67426 0.00000 0.00000 10 4S 0.00000 0.00000 0.03629 0.00000 0.00000 11 4PX -0.55629 -0.51461 0.00000 0.77342 0.73322 12 4PY 0.51461 -0.55629 0.00000 -0.73322 0.77342 13 4PZ 0.00000 0.00000 0.78289 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.12876 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.12876 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.38128 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.03080 0.02849 0.00000 0.08329 0.07896 19 5YZ -0.02849 0.03080 0.00000 -0.07896 0.08329 20 2 Cl 1S 0.00000 0.00000 0.00104 0.00000 0.00000 21 2S 0.00000 0.00000 0.02100 0.00000 0.00000 22 2PX -0.15874 -0.14685 0.00000 -0.14672 -0.13909 23 2PY 0.14685 -0.15874 0.00000 0.13909 -0.14672 24 2PZ 0.00000 0.00000 -0.15284 0.00000 0.00000 25 3S 0.00000 0.00000 0.05095 0.00000 0.00000 26 3PX 0.60496 0.55962 0.00000 0.58198 0.55173 27 3PY -0.55962 0.60496 0.00000 -0.55173 0.58198 28 3PZ 0.00000 0.00000 0.67426 0.00000 0.00000 29 4S 0.00000 0.00000 0.03629 0.00000 0.00000 30 4PX -0.55629 -0.51461 0.00000 -0.77342 -0.73322 31 4PY 0.51461 -0.55629 0.00000 0.73322 -0.77342 32 4PZ 0.00000 0.00000 -0.78289 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.12876 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.12876 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.38128 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.03080 -0.02849 0.00000 0.08329 0.07896 38 5YZ 0.02849 -0.03080 0.00000 -0.07896 0.08329 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)-- Eigenvalues -- 0.50913 0.71397 0.71397 0.75464 0.81784 1 1 Cl 1S -0.04220 0.00000 0.00000 -0.01758 0.00000 2 2S -0.00564 0.00000 0.00000 0.04083 0.00000 3 2PX 0.00000 -0.00321 0.00482 0.00000 0.00000 4 2PY 0.00000 0.00482 0.00321 0.00000 0.00000 5 2PZ -0.10016 0.00000 0.00000 -0.13703 0.00000 6 3S -1.02825 0.00000 0.00000 -0.35206 0.00000 7 3PX 0.00000 0.02429 -0.03652 0.00000 0.00000 8 3PY 0.00000 -0.03652 -0.02429 0.00000 0.00000 9 3PZ 0.40899 0.00000 0.00000 0.54484 0.00000 10 4S 2.42353 0.00000 0.00000 0.12846 0.00000 11 4PX 0.00000 -0.06101 0.09175 0.00000 0.00000 12 4PY 0.00000 0.09175 0.06101 0.00000 0.00000 13 4PZ -1.50728 0.00000 0.00000 -0.46616 0.00000 14 5XX 0.00954 0.00000 0.00000 -0.27366 0.00000 15 5YY 0.00954 0.00000 0.00000 -0.27366 0.00000 16 5ZZ -0.24412 0.00000 0.00000 0.59158 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 18 5XZ 0.00000 -0.38414 0.57764 0.00000 0.00000 19 5YZ 0.00000 0.57764 0.38414 0.00000 0.00000 20 2 Cl 1S 0.04220 0.00000 0.00000 -0.01758 0.00000 21 2S 0.00564 0.00000 0.00000 0.04083 0.00000 22 2PX 0.00000 -0.00321 0.00482 0.00000 0.00000 23 2PY 0.00000 0.00482 0.00321 0.00000 0.00000 24 2PZ -0.10016 0.00000 0.00000 0.13703 0.00000 25 3S 1.02825 0.00000 0.00000 -0.35206 0.00000 26 3PX 0.00000 0.02429 -0.03652 0.00000 0.00000 27 3PY 0.00000 -0.03652 -0.02429 0.00000 0.00000 28 3PZ 0.40899 0.00000 0.00000 -0.54484 0.00000 29 4S -2.42353 0.00000 0.00000 0.12846 0.00000 30 4PX 0.00000 -0.06101 0.09175 0.00000 0.00000 31 4PY 0.00000 0.09175 0.06101 0.00000 0.00000 32 4PZ -1.50728 0.00000 0.00000 0.46616 0.00000 33 5XX -0.00954 0.00000 0.00000 -0.27366 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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 2.39479 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05193 25 3S -0.15834 0.00000 0.00000 0.00000 1.28648 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05470 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43579 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00680 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 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 1.13700 27 3PY 0.00000 1.13700 28 3PZ 0.00000 0.00000 0.58073 29 4S 0.00000 0.00000 0.00000 0.23031 30 4PX 0.37064 0.00000 0.00000 0.00000 0.31216 31 4PY 0.00000 0.37064 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12134 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00344 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00344 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00395 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31216 32 4PZ 0.00000 0.06763 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 0.00989 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00247 38 5YZ 0.00000 0.00000 0.00247 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98821 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50370 7 3PX 1.36916 8 3PY 1.36916 9 3PZ 0.78660 10 4S 0.53142 11 4PX 0.63190 12 4PY 0.63190 13 4PZ 0.23169 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02173 17 5XY 0.00000 18 5XZ 0.00594 19 5YZ 0.00594 20 2 Cl 1S 1.99866 21 2S 1.98821 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50370 26 3PX 1.36916 27 3PY 1.36916 28 3PZ 0.78660 29 4S 0.53142 30 4PX 0.63190 31 4PY 0.63190 32 4PZ 0.23169 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02173 36 5XY 0.00000 37 5XZ 0.00594 38 5YZ 0.00594 Condensed to atoms (all electrons): 1 2 1 Cl 16.963075 0.036925 2 Cl 0.036925 16.963075 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): = 180.8097 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= -25.3568 YY= -25.3568 ZZ= -22.3804 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9921 YY= -0.9921 ZZ= 1.9843 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= -27.7017 YYYY= -27.7017 ZZZZ= -155.9346 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2339 XXZZ= -35.4657 YYZZ= -35.4657 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.492387281313D+01 E-N=-2.336844621568D+03 KE= 9.176469017113D+02 Symmetry AG KE= 3.690125108729D+02 Symmetry B1G KE= 8.048309827397D-30 Symmetry B2G KE= 4.631648495213D+01 Symmetry B3G KE= 4.631648495214D+01 Symmetry AU KE= 9.220542480952D-30 Symmetry B1U KE= 3.649882571281D+02 Symmetry B2U KE= 4.550658190303D+01 Symmetry B3U KE= 4.550658190303D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602953 136.907348 2 (SGG)--O -101.602952 136.907295 3 (SGU)--O -9.518277 21.549325 4 (SGG)--O -9.518264 21.549932 5 (SGU)--O -7.285898 20.531977 6 (SGG)--O -7.285898 20.544533 7 (PIG)--O -7.270438 20.556180 8 (PIG)--O -7.270438 20.556180 9 (PIU)--O -7.270415 20.559718 10 (PIU)--O -7.270415 20.559718 11 (SGG)--O -0.933265 2.935003 12 (SGU)--O -0.777405 3.505478 13 (SGG)--O -0.473978 2.569493 14 (PIU)--O -0.407006 2.193573 15 (PIU)--O -0.407006 2.193573 16 (PIG)--O -0.313562 2.602063 17 (PIG)--O -0.313562 2.602063 18 (SGU)--V -0.141887 3.042304 19 (SGG)--V 0.317477 2.231500 20 (SGU)--V 0.367706 2.675811 21 (PIU)--V 0.405552 2.777322 22 (PIU)--V 0.405552 2.777322 23 (SGG)--V 0.408087 2.078114 24 (PIG)--V 0.454964 2.583610 25 (PIG)--V 0.454964 2.583610 26 (SGU)--V 0.509130 2.276280 27 (PIU)--V 0.713966 2.496609 28 (PIU)--V 0.713966 2.496609 29 (SGG)--V 0.754643 3.133561 30 (DLTG)--V 0.817841 2.609263 31 (DLTG)--V 0.817843 2.609263 32 (DLTU)--V 0.842579 2.640856 33 (DLTU)--V 0.842581 2.640856 34 (PIG)--V 0.938449 2.784543 35 (PIG)--V 0.938449 2.784543 36 (SGU)--V 1.256563 3.069880 37 (SGG)--V 4.118094 15.014764 38 (SGU)--V 4.213962 14.943605 Total kinetic energy from orbitals= 9.176469017113D+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: AnnaguoCl2opt3 Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78568 2 Cl 1 S Cor( 2S) 1.99994 -10.20179 3 Cl 1 S Val( 3S) 1.94185 -0.94105 4 Cl 1 S Ryd( 4S) 0.00256 0.46461 5 Cl 1 S Ryd( 5S) 0.00000 4.14132 6 Cl 1 px Cor( 2p) 2.00000 -7.26957 7 Cl 1 px Val( 3p) 1.99682 -0.35952 8 Cl 1 px Ryd( 4p) 0.00082 0.44130 9 Cl 1 py Cor( 2p) 2.00000 -7.26957 10 Cl 1 py Val( 3p) 1.99682 -0.35952 11 Cl 1 py Ryd( 4p) 0.00082 0.44130 12 Cl 1 pz Cor( 2p) 1.99999 -7.28444 13 Cl 1 pz Val( 3p) 1.04422 -0.34203 14 Cl 1 pz Ryd( 4p) 0.00329 0.46882 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81355 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81355 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83021 19 Cl 1 dz2 Ryd( 3d) 0.00816 0.88268 20 Cl 2 S Cor( 1S) 2.00000 -100.78568 21 Cl 2 S Cor( 2S) 1.99994 -10.20179 22 Cl 2 S Val( 3S) 1.94185 -0.94105 23 Cl 2 S Ryd( 4S) 0.00256 0.46461 24 Cl 2 S Ryd( 5S) 0.00000 4.14132 25 Cl 2 px Cor( 2p) 2.00000 -7.26957 26 Cl 2 px Val( 3p) 1.99682 -0.35952 27 Cl 2 px Ryd( 4p) 0.00082 0.44130 28 Cl 2 py Cor( 2p) 2.00000 -7.26957 29 Cl 2 py Val( 3p) 1.99682 -0.35952 30 Cl 2 py Ryd( 4p) 0.00082 0.44130 31 Cl 2 pz Cor( 2p) 1.99999 -7.28444 32 Cl 2 pz Val( 3p) 1.04422 -0.34203 33 Cl 2 pz Ryd( 4p) 0.00329 0.46882 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81355 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81355 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83021 38 Cl 2 dz2 Ryd( 3d) 0.00816 0.88268 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97972 0.02036 17.00000 Cl 2 0.00000 9.99992 6.97972 0.02036 17.00000 ======================================================================= * Total * 0.00000 19.99983 13.95944 0.04072 34.00000 Natural Population -------------------------------------------------------- Core 19.99983 ( 99.9992% of 20) Valence 13.95944 ( 99.7103% of 14) Natural Minimal Basis 33.95928 ( 99.8802% of 34) Natural Rydberg Basis 0.04072 ( 0.1198% 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 33.99032 0.00968 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99983 ( 99.999% of 20) Valence Lewis 13.99048 ( 99.932% of 14) ================== ============================ Total Lewis 33.99032 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00968 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00968 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) 0.0000 0.0000 -0.2379 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9642 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0894 ( 50.00%) 0.7071*Cl 2 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) 0.0000 0.0000 -0.2379 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9642 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0894 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.27%)p 0.06( 5.73%)d 0.00( 0.00%) 0.0000 0.0000 0.9709 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2393 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.27%)p 0.06( 5.73%)d 0.00( 0.00%) 0.0000 0.0000 0.9709 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2393 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( 18.29%)d 4.47( 81.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.29%)d 4.47( 81.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4276 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.60( 4.60%)d99.99( 94.58%) 0.0000 0.0000 0.0257 0.0767 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0991 -0.1902 0.0000 0.0000 0.0000 0.0000 -0.9725 21. (0.00003) RY*( 4)Cl 1 s( 32.80%)p 1.92( 63.00%)d 0.13( 4.20%) 22. (0.00000) RY*( 5)Cl 1 s( 66.42%)p 0.50( 33.36%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.29%)d 4.47( 81.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.29%)d 4.47( 81.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4276 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.60( 4.60%)d99.99( 94.58%) 0.0000 0.0000 0.0257 0.0767 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0991 0.1902 0.0000 0.0000 0.0000 0.0000 -0.9725 31. (0.00003) RY*( 4)Cl 2 s( 32.80%)p 1.92( 63.00%)d 0.13( 4.20%) 32. (0.00000) RY*( 5)Cl 2 s( 66.42%)p 0.50( 33.36%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.63021 2. CR ( 1)Cl 1 2.00000 -100.78568 3. CR ( 2)Cl 1 1.99994 -10.20176 4. CR ( 3)Cl 1 2.00000 -7.26957 5. CR ( 4)Cl 1 2.00000 -7.26957 6. CR ( 5)Cl 1 1.99999 -7.28444 7. CR ( 1)Cl 2 2.00000 -100.78568 8. CR ( 2)Cl 2 1.99994 -10.20176 9. CR ( 3)Cl 2 2.00000 -7.26957 10. CR ( 4)Cl 2 2.00000 -7.26957 11. CR ( 5)Cl 2 1.99999 -7.28444 12. LP ( 1)Cl 1 1.99988 -0.91201 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 -0.91201 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 0.71768 19. RY*( 2)Cl 1 0.00232 0.71768 20. RY*( 3)Cl 1 0.00016 0.78239 21. RY*( 4)Cl 1 0.00003 0.63825 22. RY*( 5)Cl 1 0.00000 0.38329 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14347 25. RY*( 8)Cl 1 0.00000 0.53753 26. RY*( 9)Cl 1 0.00000 0.83021 27. RY*( 10)Cl 1 0.00000 0.53753 28. RY*( 1)Cl 2 0.00232 0.71768 29. RY*( 2)Cl 2 0.00232 0.71768 30. RY*( 3)Cl 2 0.00016 0.78239 31. RY*( 4)Cl 2 0.00003 0.63825 32. RY*( 5)Cl 2 0.00000 0.38329 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14347 35. RY*( 8)Cl 2 0.00000 0.53753 36. RY*( 9)Cl 2 0.00000 0.83021 37. RY*( 10)Cl 2 0.00000 0.53753 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09193 ------------------------------- Total Lewis 33.99032 ( 99.9715%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00968 ( 0.0285%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-032|FOpt|RB3LYP|6-31G(d,p)|Cl2|AG7518|2 2-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||AnnaguoCl2opt3||0,1|Cl,0.,0.,-1.02058401 11|Cl,0.,0.,1.0205840111||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920 .3498788|RMSD=1.645e-010|RMSF=8.611e-005|Dipole=0.,0.,0.|Quadrupole=-0 .7376276,-0.7376276,1.4752553,0.,0.,0.|PG=D*H [C*(Cl1.Cl1)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 13:05:23 2019. 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: "C:\G09W\AnnaGuoCl2opt3.chk" -------------- AnnaguoCl2opt3 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,-1.0205840111 Cl,0,0.,0.,1.0205840111 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0412 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 -1.020584 2 17 0 0.000000 0.000000 1.020584 --------------------------------------------------------------------- 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 1.020584 2 17 0 0.000000 0.000000 -1.020584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9375847 6.9375847 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 74.9238728131 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: "C:\G09W\AnnaGuoCl2opt3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. An orbital has undefined symmetry, so N**3 symmetry is turned off. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -920.349878803 A.U. after 1 cycles NFock= 1 Conv=0.62D-17 -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 canonical form, NReq=1135480. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.95D-15 1.67D-08 XBig12= 3.96D+01 6.13D+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= 8.48D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.54D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.46D-03 3.09D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.11D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 4.40D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.05D-11 1.58D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.14D-14 7.95D-08. InvSVY: IOpt=1 It= 1 EMax= 4.87D-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 -- -101.60295-101.60295 -9.51828 -9.51826 -7.28590 Alpha occ. eigenvalues -- -7.28590 -7.27044 -7.27044 -7.27041 -7.27041 Alpha occ. eigenvalues -- -0.93327 -0.77740 -0.47398 -0.40701 -0.40701 Alpha occ. eigenvalues -- -0.31356 -0.31356 Alpha virt. eigenvalues -- -0.14189 0.31748 0.36771 0.40555 0.40555 Alpha virt. eigenvalues -- 0.40809 0.45496 0.45496 0.50913 0.71397 Alpha virt. eigenvalues -- 0.71397 0.75464 0.81784 0.81784 0.84258 Alpha virt. eigenvalues -- 0.84258 0.93845 0.93845 1.25656 4.11809 Alpha virt. eigenvalues -- 4.21396 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60295-101.60295 -9.51828 -9.51826 -7.28590 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00140 2 2S 0.01072 0.01072 0.72292 0.72279 0.00507 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00456 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05249 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 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 0.00285 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00140 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00507 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00456 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05249 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 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 0.00285 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28590 -7.27044 -7.27044 -7.27041 -7.27041 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00505 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.49741 -0.49373 0.54059 -0.44616 4 2PY 0.00000 0.49373 0.49741 0.44616 0.54059 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 0.01413 -0.01402 0.01512 -0.01248 8 3PY 0.00000 0.01402 0.01413 0.01248 0.01512 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 -0.00439 0.00436 -0.00368 0.00304 12 4PY 0.00000 -0.00436 -0.00439 -0.00304 -0.00368 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00071 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00019 0.00019 -0.00023 0.00019 19 5YZ 0.00000 -0.00019 -0.00019 -0.00019 -0.00023 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00505 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.49741 0.49373 0.54059 -0.44616 23 2PY 0.00000 -0.49373 -0.49741 0.44616 0.54059 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 -0.01413 0.01402 0.01512 -0.01248 27 3PY 0.00000 -0.01402 -0.01413 0.01248 0.01512 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 0.00439 -0.00436 -0.00368 0.00304 31 4PY 0.00000 0.00436 0.00439 -0.00304 -0.00368 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00071 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00019 0.00019 0.00023 -0.00019 38 5YZ 0.00000 -0.00019 -0.00019 0.00019 0.00023 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93327 -0.77740 -0.47398 -0.40701 -0.40701 1 1 Cl 1S 0.05718 0.06291 0.01754 0.00000 0.00000 2 2S -0.25632 -0.28257 -0.08078 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.14013 0.13981 4 2PY 0.00000 0.00000 0.00000 -0.13981 -0.14013 5 2PZ 0.05186 -0.02662 -0.20299 0.00000 0.00000 6 3S 0.51035 0.58781 0.17700 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.35786 -0.35703 8 3PY 0.00000 0.00000 0.00000 0.35703 0.35786 9 3PZ -0.12658 0.06054 0.51941 0.00000 0.00000 10 4S 0.17700 0.25722 0.13206 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.17444 -0.17403 12 4PY 0.00000 0.00000 0.00000 0.17403 0.17444 13 4PZ -0.01694 0.00721 0.18268 0.00000 0.00000 14 5XX -0.01779 -0.00601 0.01226 0.00000 0.00000 15 5YY -0.01779 -0.00601 0.01226 0.00000 0.00000 16 5ZZ 0.03740 -0.01058 -0.05581 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.02330 0.02325 19 5YZ 0.00000 0.00000 0.00000 -0.02325 -0.02330 20 2 Cl 1S 0.05718 -0.06291 0.01754 0.00000 0.00000 21 2S -0.25632 0.28257 -0.08078 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.14013 0.13981 23 2PY 0.00000 0.00000 0.00000 -0.13981 -0.14013 24 2PZ -0.05186 -0.02662 0.20299 0.00000 0.00000 25 3S 0.51035 -0.58781 0.17700 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.35786 -0.35703 27 3PY 0.00000 0.00000 0.00000 0.35703 0.35786 28 3PZ 0.12658 0.06054 -0.51941 0.00000 0.00000 29 4S 0.17700 -0.25722 0.13206 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.17444 -0.17403 31 4PY 0.00000 0.00000 0.00000 0.17403 0.17444 32 4PZ 0.01694 0.00721 -0.18268 0.00000 0.00000 33 5XX -0.01779 0.00601 0.01226 0.00000 0.00000 34 5YY -0.01779 0.00601 0.01226 0.00000 0.00000 35 5ZZ 0.03740 0.01058 -0.05581 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.02330 -0.02325 38 5YZ 0.00000 0.00000 0.00000 0.02325 0.02330 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31356 -0.31356 -0.14189 0.31748 0.36771 1 1 Cl 1S 0.00000 0.00000 -0.01854 -0.05115 -0.02784 2 2S 0.00000 0.00000 0.08419 0.07779 0.05008 3 2PX 0.15144 -0.15162 0.00000 0.00000 0.00000 4 2PY -0.15162 -0.15144 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21623 0.03459 0.18611 6 3S 0.00000 0.00000 -0.19631 -0.98594 -0.52545 7 3PX -0.39484 0.39533 0.00000 0.00000 0.00000 8 3PY 0.39533 0.39484 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57529 -0.11215 -0.69599 10 4S 0.00000 0.00000 -0.31216 1.12762 0.29479 11 4PX -0.21816 0.21843 0.00000 0.00000 0.00000 12 4PY 0.21843 0.21816 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56201 0.16931 0.96239 14 5XX 0.00000 0.00000 -0.01895 -0.03309 -0.01995 15 5YY 0.00000 0.00000 -0.01895 -0.03309 -0.01995 16 5ZZ 0.00000 0.00000 0.05379 -0.16001 -0.05513 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00867 0.00868 0.00000 0.00000 0.00000 19 5YZ 0.00868 0.00867 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01854 -0.05115 0.02784 21 2S 0.00000 0.00000 -0.08419 0.07779 -0.05008 22 2PX -0.15144 0.15162 0.00000 0.00000 0.00000 23 2PY 0.15162 0.15144 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21623 -0.03459 0.18611 25 3S 0.00000 0.00000 0.19631 -0.98594 0.52545 26 3PX 0.39484 -0.39533 0.00000 0.00000 0.00000 27 3PY -0.39533 -0.39484 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57529 0.11215 -0.69599 29 4S 0.00000 0.00000 0.31216 1.12762 -0.29479 30 4PX 0.21816 -0.21843 0.00000 0.00000 0.00000 31 4PY 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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 0.31216 12 4PY 0.00000 0.31216 13 4PZ 0.00000 0.00000 0.06763 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 0.00192 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 -0.01438 -0.00009 -0.00009 26 3PX -0.01175 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01175 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05320 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01949 -0.00001 -0.00001 30 4PX -0.02395 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02395 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02609 -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 0.00989 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00247 19 5YZ 0.00000 0.00000 0.00000 0.00247 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00937 0.00000 0.00000 0.00000 0.00000 29 4S 0.00066 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 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 2.39479 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05193 25 3S -0.15834 0.00000 0.00000 0.00000 1.28648 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05470 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43579 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00680 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 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 1.13700 27 3PY 0.00000 1.13700 28 3PZ 0.00000 0.00000 0.58073 29 4S 0.00000 0.00000 0.00000 0.23031 30 4PX 0.37064 0.00000 0.00000 0.00000 0.31216 31 4PY 0.00000 0.37064 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12134 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00344 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00344 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00395 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31216 32 4PZ 0.00000 0.06763 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 0.00989 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00247 38 5YZ 0.00000 0.00000 0.00247 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98821 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50370 7 3PX 1.36916 8 3PY 1.36916 9 3PZ 0.78660 10 4S 0.53142 11 4PX 0.63190 12 4PY 0.63190 13 4PZ 0.23169 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02173 17 5XY 0.00000 18 5XZ 0.00594 19 5YZ 0.00594 20 2 Cl 1S 1.99866 21 2S 1.98821 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50370 26 3PX 1.36916 27 3PY 1.36916 28 3PZ 0.78660 29 4S 0.53142 30 4PX 0.63190 31 4PY 0.63190 32 4PZ 0.23169 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02173 36 5XY 0.00000 37 5XZ 0.00594 38 5YZ 0.00594 Condensed to atoms (all electrons): 1 2 1 Cl 16.963075 0.036925 2 Cl 0.036925 16.963075 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): = 180.8097 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= -25.3568 YY= -25.3568 ZZ= -22.3804 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9921 YY= -0.9921 ZZ= 1.9843 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= -27.7017 YYYY= -27.7017 ZZZZ= -155.9346 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2339 XXZZ= -35.4657 YYZZ= -35.4657 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.492387281313D+01 E-N=-2.336844621568D+03 KE= 9.176469017113D+02 Symmetry AG KE= 3.690125108729D+02 Symmetry B1G KE= 8.027379450547D-30 Symmetry B2G KE= 4.631648495213D+01 Symmetry B3G KE= 4.631648495214D+01 Symmetry AU KE= 9.225692107450D-30 Symmetry B1U KE= 3.649882571281D+02 Symmetry B2U KE= 4.550658190303D+01 Symmetry B3U KE= 4.550658190303D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602953 136.907348 2 (SGG)--O -101.602952 136.907295 3 (SGU)--O -9.518277 21.549325 4 (SGG)--O -9.518264 21.549932 5 (SGU)--O -7.285898 20.531977 6 (SGG)--O -7.285898 20.544533 7 (PIG)--O -7.270438 20.556180 8 (PIG)--O -7.270438 20.556180 9 (PIU)--O -7.270415 20.559718 10 (PIU)--O -7.270415 20.559718 11 (SGG)--O -0.933265 2.935003 12 (SGU)--O -0.777405 3.505478 13 (SGG)--O -0.473978 2.569493 14 (PIU)--O -0.407006 2.193573 15 (PIU)--O -0.407006 2.193573 16 (PIG)--O -0.313562 2.602063 17 (PIG)--O -0.313562 2.602063 18 (SGU)--V -0.141887 3.042304 19 (SGG)--V 0.317477 2.231500 20 (SGU)--V 0.367706 2.675811 21 (PIU)--V 0.405552 2.777322 22 (PIU)--V 0.405552 2.777322 23 (SGG)--V 0.408087 2.078114 24 (PIG)--V 0.454964 2.583610 25 (PIG)--V 0.454964 2.583610 26 (SGU)--V 0.509130 2.276280 27 (PIU)--V 0.713966 2.496609 28 (PIU)--V 0.713966 2.496609 29 (SGG)--V 0.754643 3.133561 30 (DLTG)--V 0.817841 2.609263 31 (DLTG)--V 0.817843 2.609263 32 (DLTU)--V 0.842579 2.640856 33 (DLTU)--V 0.842581 2.640856 34 (PIG)--V 0.938449 2.784543 35 (PIG)--V 0.938449 2.784543 36 (SGU)--V 1.256563 3.069880 37 (SGG)--V 4.118094 15.014764 38 (SGU)--V 4.213962 14.943605 Total kinetic energy from orbitals= 9.176469017113D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.842 Approx polarizability: 13.738 0.000 13.738 0.000 0.000 58.308 ******************************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: AnnaguoCl2opt3 Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78568 2 Cl 1 S Cor( 2S) 1.99994 -10.20179 3 Cl 1 S Val( 3S) 1.94185 -0.94105 4 Cl 1 S Ryd( 4S) 0.00256 0.46461 5 Cl 1 S Ryd( 5S) 0.00000 4.14132 6 Cl 1 px Cor( 2p) 2.00000 -7.26957 7 Cl 1 px Val( 3p) 1.99682 -0.35952 8 Cl 1 px Ryd( 4p) 0.00082 0.44130 9 Cl 1 py Cor( 2p) 2.00000 -7.26957 10 Cl 1 py Val( 3p) 1.99682 -0.35952 11 Cl 1 py Ryd( 4p) 0.00082 0.44130 12 Cl 1 pz Cor( 2p) 1.99999 -7.28444 13 Cl 1 pz Val( 3p) 1.04422 -0.34203 14 Cl 1 pz Ryd( 4p) 0.00329 0.46882 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83021 16 Cl 1 dxz Ryd( 3d) 0.00236 0.81355 17 Cl 1 dyz Ryd( 3d) 0.00236 0.81355 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83021 19 Cl 1 dz2 Ryd( 3d) 0.00816 0.88268 20 Cl 2 S Cor( 1S) 2.00000 -100.78568 21 Cl 2 S Cor( 2S) 1.99994 -10.20179 22 Cl 2 S Val( 3S) 1.94185 -0.94105 23 Cl 2 S Ryd( 4S) 0.00256 0.46461 24 Cl 2 S Ryd( 5S) 0.00000 4.14132 25 Cl 2 px Cor( 2p) 2.00000 -7.26957 26 Cl 2 px Val( 3p) 1.99682 -0.35952 27 Cl 2 px Ryd( 4p) 0.00082 0.44130 28 Cl 2 py Cor( 2p) 2.00000 -7.26957 29 Cl 2 py Val( 3p) 1.99682 -0.35952 30 Cl 2 py Ryd( 4p) 0.00082 0.44130 31 Cl 2 pz Cor( 2p) 1.99999 -7.28444 32 Cl 2 pz Val( 3p) 1.04422 -0.34203 33 Cl 2 pz Ryd( 4p) 0.00329 0.46882 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83021 35 Cl 2 dxz Ryd( 3d) 0.00236 0.81355 36 Cl 2 dyz Ryd( 3d) 0.00236 0.81355 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83021 38 Cl 2 dz2 Ryd( 3d) 0.00816 0.88268 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97972 0.02036 17.00000 Cl 2 0.00000 9.99992 6.97972 0.02036 17.00000 ======================================================================= * Total * 0.00000 19.99983 13.95944 0.04072 34.00000 Natural Population -------------------------------------------------------- Core 19.99983 ( 99.9992% of 20) Valence 13.95944 ( 99.7103% of 14) Natural Minimal Basis 33.95928 ( 99.8802% of 34) Natural Rydberg Basis 0.04072 ( 0.1198% 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 33.99032 0.00968 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99983 ( 99.999% of 20) Valence Lewis 13.99048 ( 99.932% of 14) ================== ============================ Total Lewis 33.99032 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00968 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00968 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) 0.0000 0.0000 -0.2379 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9642 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0894 ( 50.00%) 0.7071*Cl 2 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) 0.0000 0.0000 -0.2379 0.0497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9642 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0894 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.27%)p 0.06( 5.73%)d 0.00( 0.00%) 0.0000 0.0000 0.9709 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2393 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99768) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99768) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.27%)p 0.06( 5.73%)d 0.00( 0.00%) 0.0000 0.0000 0.9709 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2393 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( 18.29%)d 4.47( 81.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.29%)d 4.47( 81.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0078 0.4276 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.60( 4.60%)d99.99( 94.58%) 0.0000 0.0000 0.0257 0.0767 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0991 -0.1902 0.0000 0.0000 0.0000 0.0000 -0.9725 21. (0.00003) RY*( 4)Cl 1 s( 32.80%)p 1.92( 63.00%)d 0.13( 4.20%) 22. (0.00000) RY*( 5)Cl 1 s( 66.42%)p 0.50( 33.36%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.29%)d 4.47( 81.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.29%)d 4.47( 81.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0078 -0.4276 0.0000 0.0000 0.0000 0.0000 0.0000 0.9039 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.60( 4.60%)d99.99( 94.58%) 0.0000 0.0000 0.0257 0.0767 -0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0991 0.1902 0.0000 0.0000 0.0000 0.0000 -0.9725 31. (0.00003) RY*( 4)Cl 2 s( 32.80%)p 1.92( 63.00%)d 0.13( 4.20%) 32. (0.00000) RY*( 5)Cl 2 s( 66.42%)p 0.50( 33.36%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.79%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.73%)d 0.22( 18.27%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.91%)p15.79( 93.29%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.63021 2. CR ( 1)Cl 1 2.00000 -100.78568 3. CR ( 2)Cl 1 1.99994 -10.20176 4. CR ( 3)Cl 1 2.00000 -7.26957 5. CR ( 4)Cl 1 2.00000 -7.26957 6. CR ( 5)Cl 1 1.99999 -7.28444 7. CR ( 1)Cl 2 2.00000 -100.78568 8. CR ( 2)Cl 2 1.99994 -10.20176 9. CR ( 3)Cl 2 2.00000 -7.26957 10. CR ( 4)Cl 2 2.00000 -7.26957 11. CR ( 5)Cl 2 1.99999 -7.28444 12. LP ( 1)Cl 1 1.99988 -0.91201 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 -0.91201 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 0.71768 19. RY*( 2)Cl 1 0.00232 0.71768 20. RY*( 3)Cl 1 0.00016 0.78239 21. RY*( 4)Cl 1 0.00003 0.63825 22. RY*( 5)Cl 1 0.00000 0.38329 23. RY*( 6)Cl 1 0.00000 0.83021 24. RY*( 7)Cl 1 0.00000 4.14347 25. RY*( 8)Cl 1 0.00000 0.53753 26. RY*( 9)Cl 1 0.00000 0.83021 27. RY*( 10)Cl 1 0.00000 0.53753 28. RY*( 1)Cl 2 0.00232 0.71768 29. RY*( 2)Cl 2 0.00232 0.71768 30. RY*( 3)Cl 2 0.00016 0.78239 31. RY*( 4)Cl 2 0.00003 0.63825 32. RY*( 5)Cl 2 0.00000 0.38329 33. RY*( 6)Cl 2 0.00000 0.83021 34. RY*( 7)Cl 2 0.00000 4.14347 35. RY*( 8)Cl 2 0.00000 0.53753 36. RY*( 9)Cl 2 0.00000 0.83021 37. RY*( 10)Cl 2 0.00000 0.53753 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09193 ------------------------------- Total Lewis 33.99032 ( 99.9715%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00968 ( 0.0285%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0015 0.0017 0.0026 5.7052 5.7052 521.0540 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 521.0540 Red. masses -- 34.9689 Frc consts -- 5.5937 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 260.13970 260.13970 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) 0.33295 Rotational constant (GHZ): 6.937585 Zero-point vibrational energy 3116.6 (Joules/Mol) 0.74488 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 749.68 (Kelvin) Zero-point correction= 0.001187 (Hartree/Particle) Thermal correction to Energy= 0.003757 Thermal correction to Enthalpy= 0.004701 Thermal correction to Gibbs Free Energy= -0.020661 Sum of electronic and zero-point Energies= -920.348692 Sum of electronic and thermal Energies= -920.346122 Sum of electronic and thermal Enthalpies= -920.345178 Sum of electronic and thermal Free Energies= -920.370539 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.171 53.377 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.118 Vibrational 0.876 1.203 0.608 Vibration 1 0.876 1.203 0.608 Q Log10(Q) Ln(Q) Total Bot 0.318555D+10 9.503185 21.881891 Total V=0 0.111992D+11 10.049188 23.139110 Vib (Bot) 0.309484D+00 -0.509362 -1.172849 Vib (Bot) 1 0.309484D+00 -0.509362 -1.172849 Vib (V=0) 0.108803D+01 0.036641 0.084370 Vib (V=0) 1 0.108803D+01 0.036641 0.084370 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447738D+03 2.651024 6.104209 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000149143 2 17 0.000000000 0.000000000 0.000149143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149143 RMS 0.000086108 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149143 RMS 0.000149143 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 0.17964 ITU= 0 Eigenvalues --- 0.17964 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00058706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.54D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85725 0.00015 0.00000 0.00083 0.00083 3.85808 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-6.191112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0412 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-032|Freq|RB3LYP|6-31G(d,p)|Cl2|AG7518|2 2-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||AnnaguoCl2opt3||0,1|Cl,0.,0.,-1.0205840111|Cl,0.,0.,1. 0205840111||Version=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498788|RMSD= 6.195e-018|RMSF=8.611e-005|ZeroPoint=0.001187|Thermal=0.0037565|Dipole =0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.|Polar=10.7027704,0.,10.7027704,0.,0.,33.8415967|PG=D*H [C*(Cl1.C l1)]|NImag=0||0.00002154,0.,0.00002154,0.,0.,0.17964216,-0.00002154,0. ,0.,0.00002154,0.,-0.00002154,0.,0.,0.00002154,0.,0.,-0.17964216,0.,0. ,0.17964216||0.,0.,0.00014914,0.,0.,-0.00014914|||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 13:05:59 2019.