Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA CL2 OPTIMISATION.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.95967 0.94427 -0.01256 Cl 2.78518 0.88235 0.0855 Add virtual bond connecting atoms Cl2 and Cl1 Dist= 7.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.7466 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 -0.959670 0.944272 -0.012563 2 17 0 2.785176 0.882353 0.085499 --------------------------------------------------------------------- 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 1.873321 2 17 0 0.000000 0.000000 -1.873321 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.0591192 2.0591192 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 40.8184785949 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= 2.79D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTG) (DLTU) (DLTG) (DLTU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.226135443 A.U. after 11 cycles NFock= 11 Conv=0.44D-09 -V/T= 2.0033 ********************************************************************** 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) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) (DLTU) (DLTG) (DLTU) (DLTG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.61493-101.61493 -9.52519 -9.52517 -7.29370 Alpha occ. eigenvalues -- -7.29366 -7.27771 -7.27771 -7.27770 -7.27770 Alpha occ. eigenvalues -- -0.83155 -0.82787 -0.36413 -0.35523 -0.35523 Alpha occ. eigenvalues -- -0.35177 -0.35177 Alpha virt. eigenvalues -- -0.31274 0.26987 0.33945 0.37841 0.40227 Alpha virt. eigenvalues -- 0.40227 0.44460 0.44460 0.54593 0.80788 Alpha virt. eigenvalues -- 0.81226 0.81226 0.81259 0.81259 0.81388 Alpha virt. eigenvalues -- 0.83455 0.83455 0.83456 0.83456 4.14659 Alpha virt. eigenvalues -- 4.15926 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.61493-101.61493 -9.52519 -9.52517 -7.29370 1 1 Cl 1S 0.70428 0.70428 -0.20132 -0.20133 -0.00020 2 2S 0.01071 0.01072 0.72293 0.72289 0.00062 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00001 0.00000 -0.00059 -0.00067 0.70057 6 3S -0.01485 -0.01485 0.05167 0.05147 -0.00029 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00003 -0.00001 -0.00034 0.00012 0.02095 10 4S 0.00115 0.00108 -0.00853 -0.00778 0.00099 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 -0.00005 0.00002 0.00060 -0.00030 -0.00666 14 5XX 0.00533 0.00535 -0.01172 -0.01190 -0.00019 15 5YY 0.00533 0.00535 -0.01172 -0.01190 -0.00019 16 5ZZ 0.00534 0.00535 -0.01125 -0.01135 -0.00014 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20132 -0.20133 0.00020 21 2S -0.01071 0.01072 -0.72293 0.72289 -0.00062 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00001 0.00000 -0.00059 0.00067 0.70057 25 3S 0.01485 -0.01485 -0.05167 0.05147 0.00029 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00003 0.00001 -0.00034 -0.00012 0.02095 29 4S -0.00115 0.00108 0.00853 -0.00778 -0.00099 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 -0.00005 -0.00002 0.00060 0.00030 -0.00666 33 5XX -0.00533 0.00535 0.01172 -0.01190 0.00019 34 5YY -0.00533 0.00535 0.01172 -0.01190 0.00019 35 5ZZ -0.00534 0.00535 0.01125 -0.01135 0.00014 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 -- -7.29366 -7.27771 -7.27771 -7.27770 -7.27770 1 1 Cl 1S -0.00018 0.00000 0.00000 0.00000 0.00000 2 2S 0.00072 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70095 0.70099 0.00000 4 2PY 0.00000 0.70095 0.00000 0.00000 0.70099 5 2PZ 0.70074 0.00000 0.00000 0.00000 0.00000 6 3S 0.00012 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01954 0.01936 0.00000 8 3PY 0.00000 0.01954 0.00000 0.00000 0.01936 9 3PZ 0.02008 0.00000 0.00000 0.00000 0.00000 10 4S -0.00058 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00529 -0.00498 0.00000 12 4PY 0.00000 -0.00529 0.00000 0.00000 -0.00498 13 4PZ -0.00487 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00017 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00017 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00002 -0.00004 0.00000 19 5YZ 0.00000 -0.00002 0.00000 0.00000 -0.00004 20 2 Cl 1S -0.00018 0.00000 0.00000 0.00000 0.00000 21 2S 0.00072 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.70095 0.70099 0.00000 23 2PY 0.00000 -0.70095 0.00000 0.00000 0.70099 24 2PZ -0.70074 0.00000 0.00000 0.00000 0.00000 25 3S 0.00012 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.01954 0.01936 0.00000 27 3PY 0.00000 -0.01954 0.00000 0.00000 0.01936 28 3PZ -0.02008 0.00000 0.00000 0.00000 0.00000 29 4S -0.00058 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00529 -0.00498 0.00000 31 4PY 0.00000 0.00529 0.00000 0.00000 -0.00498 32 4PZ 0.00487 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00017 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00017 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00005 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00002 0.00004 0.00000 38 5YZ 0.00000 -0.00002 0.00000 0.00000 0.00004 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.83155 -0.82787 -0.36413 -0.35523 -0.35523 1 1 Cl 1S 0.06151 0.06186 0.00192 0.00000 0.00000 2 2S -0.27620 -0.27752 -0.00693 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.20461 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.20461 5 2PZ 0.00161 -0.00143 -0.19990 0.00000 0.00000 6 3S 0.56938 0.57372 0.02414 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.52808 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.52808 9 3PZ -0.00388 0.00353 0.51152 0.00000 0.00000 10 4S 0.22273 0.22220 -0.00756 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.27313 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.27313 13 4PZ -0.00245 0.00191 0.27545 0.00000 0.00000 14 5XX -0.01162 -0.01121 0.00252 0.00000 0.00000 15 5YY -0.01162 -0.01121 0.00252 0.00000 0.00000 16 5ZZ 0.00173 0.00074 -0.00324 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00087 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00087 20 2 Cl 1S 0.06151 -0.06186 0.00192 0.00000 0.00000 21 2S -0.27620 0.27752 -0.00693 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.20461 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.20461 24 2PZ -0.00161 -0.00143 0.19990 0.00000 0.00000 25 3S 0.56938 -0.57372 0.02414 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.52808 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.52808 28 3PZ 0.00388 0.00353 -0.51152 0.00000 0.00000 29 4S 0.22273 -0.22220 -0.00756 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.27313 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.27313 32 4PZ 0.00245 0.00191 -0.27545 0.00000 0.00000 33 5XX -0.01162 0.01121 0.00252 0.00000 0.00000 34 5YY -0.01162 0.01121 0.00252 0.00000 0.00000 35 5ZZ 0.00173 -0.00074 -0.00324 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00087 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00087 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.35177 -0.35177 -0.31274 0.26987 0.33945 1 1 Cl 1S 0.00000 0.00000 -0.00181 -0.04521 -0.04745 2 2S 0.00000 0.00000 0.00653 0.07135 0.06976 3 2PX 0.00000 -0.20672 0.00000 0.00000 0.00000 4 2PY -0.20672 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21035 -0.09930 0.08718 6 3S 0.00000 0.00000 -0.02303 -0.86819 -0.93379 7 3PX 0.00000 0.53495 0.00000 0.00000 0.00000 8 3PY 0.53495 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.54343 0.36216 -0.33204 10 4S 0.00000 0.00000 0.00699 1.03617 1.13687 11 4PX 0.00000 0.27052 0.00000 0.00000 0.00000 12 4PY 0.27052 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.27621 -0.31551 0.34582 14 5XX 0.00000 0.00000 -0.00174 -0.06592 -0.05640 15 5YY 0.00000 0.00000 -0.00174 -0.06592 -0.05640 16 5ZZ 0.00000 0.00000 0.00253 -0.04457 -0.06904 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00034 0.00000 0.00000 0.00000 19 5YZ 0.00034 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00181 -0.04521 0.04745 21 2S 0.00000 0.00000 -0.00653 0.07135 -0.06976 22 2PX 0.00000 0.20672 0.00000 0.00000 0.00000 23 2PY 0.20672 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21035 0.09930 0.08718 25 3S 0.00000 0.00000 0.02303 -0.86819 0.93379 26 3PX 0.00000 -0.53495 0.00000 0.00000 0.00000 27 3PY -0.53495 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.54343 -0.36216 -0.33204 29 4S 0.00000 0.00000 -0.00699 1.03617 -1.13687 30 4PX 0.00000 -0.27052 0.00000 0.00000 0.00000 31 4PY -0.27052 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.27621 0.31551 0.34582 33 5XX 0.00000 0.00000 0.00174 -0.06592 0.05640 34 5YY 0.00000 0.00000 0.00174 -0.06592 0.05640 35 5ZZ 0.00000 0.00000 -0.00253 -0.04457 0.06904 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00034 0.00000 0.00000 0.00000 38 5YZ 0.00034 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (SGG)--V (PIU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.37841 0.40227 0.40227 0.44460 0.44460 1 1 Cl 1S -0.02435 0.00000 0.00000 0.00000 0.00000 2 2S 0.03214 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.20938 0.00000 0.00000 0.20999 4 2PY 0.00000 0.00000 0.20938 0.20999 0.00000 5 2PZ 0.18736 0.00000 0.00000 0.00000 0.00000 6 3S -0.49153 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.80652 0.00000 0.00000 -0.81730 8 3PY 0.00000 0.00000 -0.80652 -0.81730 0.00000 9 3PZ -0.71118 0.00000 0.00000 0.00000 0.00000 10 4S 0.61975 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.85906 0.00000 0.00000 0.89963 12 4PY 0.00000 0.00000 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0.00000 0.00000 -0.00001 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00003 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00065 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16140 21 2S 0.00000 0.00000 0.00000 0.00000 -0.16575 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00000 0.00000 0.00000 0.00065 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 4S 0.00000 0.00000 0.00000 0.00000 0.00220 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 2.39756 22 2PX 0.00000 2.13464 23 2PY 0.00000 0.00000 2.13464 24 2PZ 0.00000 0.00000 0.00000 2.04358 25 3S -0.16280 0.00000 0.00000 0.00000 1.31936 26 3PX 0.00000 -0.12456 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12456 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.04785 0.00000 29 4S -0.06897 0.00000 0.00000 0.00000 0.41828 30 4PX 0.00000 -0.01699 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01699 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00902 0.00000 33 5XX -0.00327 0.00000 0.00000 0.00000 -0.02085 34 5YY -0.00327 0.00000 0.00000 0.00000 -0.02085 35 5ZZ -0.00518 0.00000 0.00000 0.00000 0.00002 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 1.13161 27 3PY 0.00000 1.13161 28 3PZ 0.00000 0.00000 0.52504 29 4S 0.00000 0.00000 0.00000 0.19835 30 4PX 0.36055 0.00000 0.00000 0.00000 0.29567 31 4PY 0.00000 0.36055 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.17565 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00596 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00596 0.00000 35 5ZZ 0.00000 0.00000 0.00000 0.00094 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 0.29567 32 4PZ 0.00000 0.15190 33 5XX 0.00000 0.00000 0.00121 34 5YY 0.00000 0.00000 0.00040 0.00121 35 5ZZ 0.00000 0.00000 0.00019 0.00019 0.00065 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 0.00000 38 5YZ 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98833 3 2PX 1.99309 4 2PY 1.99309 5 2PZ 1.98661 6 3S 1.53365 7 3PX 1.36760 8 3PY 1.36760 9 3PZ 0.66052 10 4S 0.53943 11 4PX 0.63931 12 4PY 0.63931 13 4PZ 0.35234 14 5XX -0.02823 15 5YY -0.02823 16 5ZZ -0.00308 17 5XY 0.00000 18 5XZ 0.00000 19 5YZ 0.00000 20 2 Cl 1S 1.99867 21 2S 1.98833 22 2PX 1.99309 23 2PY 1.99309 24 2PZ 1.98661 25 3S 1.53365 26 3PX 1.36760 27 3PY 1.36760 28 3PZ 0.66052 29 4S 0.53943 30 4PX 0.63931 31 4PY 0.63931 32 4PZ 0.35234 33 5XX -0.02823 34 5YY -0.02823 35 5ZZ -0.00308 36 5XY 0.00000 37 5XZ 0.00000 38 5YZ 0.00000 Condensed to atoms (all electrons): 1 2 1 Cl 16.958047 0.041953 2 Cl 0.041953 16.958047 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): = 479.8935 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= -25.8817 YY= -25.8817 ZZ= -20.6047 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7590 YY= -1.7590 ZZ= 3.5180 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.7426 YYYY= -28.7426 ZZZZ= -470.6969 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5809 XXZZ= -98.5938 YYZZ= -98.5938 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.081847859490D+01 E-N=-2.268239778441D+03 KE= 9.172154008530D+02 Symmetry AG KE= 3.690576415475D+02 Symmetry B1G KE= 1.163501971285D-35 Symmetry B2G KE= 4.592871912576D+01 Symmetry B3G KE= 4.592871912576D+01 Symmetry AU KE= 1.166929758564D-35 Symmetry B1U KE= 3.646354264024D+02 Symmetry B2U KE= 4.583244732581D+01 Symmetry B3U KE= 4.583244732581D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.614931 136.908145 2 (SGG)--O -101.614931 136.908115 3 (SGU)--O -9.525189 21.555726 4 (SGG)--O -9.525174 21.556791 5 (SGU)--O -7.293704 20.542434 6 (SGG)--O -7.293656 20.550159 7 (PIG)--O -7.277709 20.561296 8 (PIG)--O -7.277709 20.561296 9 (PIU)--O -7.277698 20.562985 10 (PIU)--O -7.277698 20.562985 11 (SGG)--O -0.831554 3.270564 12 (SGU)--O -0.827872 3.311408 13 (SGG)--O -0.364133 2.243191 14 (PIU)--O -0.355235 2.353239 15 (PIU)--O -0.355235 2.353239 16 (PIG)--O -0.351770 2.403064 17 (PIG)--O -0.351770 2.403064 18 (SGU)--V -0.312739 2.494160 19 (SGG)--V 0.269867 2.217332 20 (SGU)--V 0.339449 2.275925 21 (SGG)--V 0.378412 2.567141 22 (PIU)--V 0.402267 2.610487 23 (PIU)--V 0.402267 2.610487 24 (PIG)--V 0.444603 2.658087 25 (PIG)--V 0.444603 2.658087 26 (SGU)--V 0.545925 2.795731 27 (SGG)--V 0.807882 2.627459 28 (PIU)--V 0.812264 2.625123 29 (PIU)--V 0.812264 2.625123 30 (PIG)--V 0.812592 2.625232 31 (PIG)--V 0.812592 2.625232 32 (SGU)--V 0.813878 2.647984 33 (DLTU)--V 0.834551 2.625000 34 (DLTG)--V 0.834553 2.625000 35 (DLTU)--V 0.834560 2.625000 36 (DLTG)--V 0.834562 2.625000 37 (SGG)--V 4.146591 15.037265 38 (SGU)--V 4.159261 14.954071 Total kinetic energy from orbitals= 9.172154008530D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.89647 2 Cl 1 S Cor( 2S) 2.00000 -10.23130 3 Cl 1 S Val( 3S) 1.99951 -0.84170 4 Cl 1 S Ryd( 4S) 0.00010 0.33508 5 Cl 1 S Ryd( 5S) 0.00000 4.15223 6 Cl 1 px Cor( 2p) 2.00000 -7.27770 7 Cl 1 px Val( 3p) 1.99998 -0.35350 8 Cl 1 px Ryd( 4p) 0.00002 0.42351 9 Cl 1 py Cor( 2p) 2.00000 -7.27770 10 Cl 1 py Val( 3p) 1.99998 -0.35350 11 Cl 1 py Ryd( 4p) 0.00002 0.42351 12 Cl 1 pz Cor( 2p) 2.00000 -7.29367 13 Cl 1 pz Val( 3p) 0.99999 -0.33844 14 Cl 1 pz Ryd( 4p) 0.00008 0.43594 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83456 16 Cl 1 dxz Ryd( 3d) 0.00000 0.81235 17 Cl 1 dyz Ryd( 3d) 0.00000 0.81235 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83455 19 Cl 1 dz2 Ryd( 3d) 0.00031 0.80703 20 Cl 2 S Cor( 1S) 2.00000 -100.89647 21 Cl 2 S Cor( 2S) 2.00000 -10.23130 22 Cl 2 S Val( 3S) 1.99951 -0.84170 23 Cl 2 S Ryd( 4S) 0.00010 0.33508 24 Cl 2 S Ryd( 5S) 0.00000 4.15223 25 Cl 2 px Cor( 2p) 2.00000 -7.27770 26 Cl 2 px Val( 3p) 1.99998 -0.35350 27 Cl 2 px Ryd( 4p) 0.00002 0.42351 28 Cl 2 py Cor( 2p) 2.00000 -7.27770 29 Cl 2 py Val( 3p) 1.99998 -0.35350 30 Cl 2 py Ryd( 4p) 0.00002 0.42351 31 Cl 2 pz Cor( 2p) 2.00000 -7.29367 32 Cl 2 pz Val( 3p) 0.99999 -0.33844 33 Cl 2 pz Ryd( 4p) 0.00008 0.43594 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83456 35 Cl 2 dxz Ryd( 3d) 0.00000 0.81235 36 Cl 2 dyz Ryd( 3d) 0.00000 0.81235 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83455 38 Cl 2 dz2 Ryd( 3d) 0.00031 0.80703 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 10.00000 6.99947 0.00054 17.00000 Cl 2 0.00000 10.00000 6.99947 0.00054 17.00000 ======================================================================= * Total * 0.00000 19.99999 13.99894 0.00107 34.00000 Natural Population -------------------------------------------------------- Core 19.99999 (100.0000% of 20) Valence 13.99894 ( 99.9924% of 14) Natural Minimal Basis 33.99893 ( 99.9968% of 34) Natural Rydberg Basis 0.00107 ( 0.0032% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 2.00)3p( 5.00) Cl 2 [core]3S( 2.00)3p( 5.00) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99995 0.00005 10 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99999 (100.000% of 20) Valence Lewis 13.99996 (100.000% of 14) ================== ============================ Total Lewis 33.99995 (100.000% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00005 ( 0.000% of 34) ================== ============================ Total non-Lewis 0.00005 ( 0.000% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 0.03%)p99.99( 99.97%)d 0.11( 0.00%) 0.0000 0.0000 -0.0142 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0058 ( 50.00%) 0.7071*Cl 2 s( 0.03%)p99.99( 99.97%)d 0.11( 0.00%) 0.0000 0.0000 -0.0142 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9998 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0058 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) LP ( 1)Cl 1 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 0.0000 0.0000 0.9998 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 13. (1.99999) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 14. (1.99999) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 15. (2.00000) LP ( 1)Cl 2 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 0.0000 0.0000 0.9998 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0119 16. (1.99999) LP ( 2)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 17. (1.99999) LP ( 3)Cl 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 18. (0.00000) RY*( 1)Cl 1 s( 99.99%)p 0.00( 0.01%) 19. (0.00000) RY*( 2)Cl 1 s(100.00%) 20. (0.00001) RY*( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 21. (0.00001) RY*( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.01%)p 0.22( 0.00%)d99.99( 99.98%) 28. (0.00000) RY*( 1)Cl 2 s( 99.99%)p 0.00( 0.01%) 29. (0.00000) RY*( 2)Cl 2 s(100.00%) 30. (0.00001) RY*( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 31. (0.00001) RY*( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.01%)p 0.22( 0.00%)d99.99( 99.98%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 0.03%)p99.99( 99.97%)d 0.11( 0.00%) ( 50.00%) -0.7071*Cl 2 s( 0.03%)p99.99( 99.97%)d 0.11( 0.00%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.36456 2. CR ( 1)Cl 1 2.00000 -100.89647 3. CR ( 2)Cl 1 2.00000 -10.23130 4. CR ( 3)Cl 1 2.00000 -7.27770 5. CR ( 4)Cl 1 2.00000 -7.27770 6. CR ( 5)Cl 1 2.00000 -7.29367 7. CR ( 1)Cl 2 2.00000 -100.89647 8. CR ( 2)Cl 2 2.00000 -10.23130 9. CR ( 3)Cl 2 2.00000 -7.27770 10. CR ( 4)Cl 2 2.00000 -7.27770 11. CR ( 5)Cl 2 2.00000 -7.29367 12. LP ( 1)Cl 1 2.00000 -0.84183 13. LP ( 2)Cl 1 1.99999 -0.35350 14. LP ( 3)Cl 1 1.99999 -0.35350 15. LP ( 1)Cl 2 2.00000 -0.84183 16. LP ( 2)Cl 2 1.99999 -0.35350 17. LP ( 3)Cl 2 1.99999 -0.35350 18. RY*( 1)Cl 1 0.00000 0.33501 19. RY*( 2)Cl 1 0.00000 4.15223 20. RY*( 3)Cl 1 0.00001 0.42351 21. RY*( 4)Cl 1 0.00001 0.42351 22. RY*( 5)Cl 1 0.00000 0.43592 23. RY*( 6)Cl 1 0.00000 0.83456 24. RY*( 7)Cl 1 0.00000 0.81235 25. RY*( 8)Cl 1 0.00000 0.81235 26. RY*( 9)Cl 1 0.00000 0.83455 27. RY*( 10)Cl 1 0.00000 0.80724 28. RY*( 1)Cl 2 0.00000 0.33501 29. RY*( 2)Cl 2 0.00000 4.15223 30. RY*( 3)Cl 2 0.00001 0.42351 31. RY*( 4)Cl 2 0.00001 0.42351 32. RY*( 5)Cl 2 0.00000 0.43592 33. RY*( 6)Cl 2 0.00000 0.83456 34. RY*( 7)Cl 2 0.00000 0.81235 35. RY*( 8)Cl 2 0.00000 0.81235 36. RY*( 9)Cl 2 0.00000 0.83455 37. RY*( 10)Cl 2 0.00000 0.80724 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.31230 ------------------------------- Total Lewis 33.99995 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00005 ( 0.0001%) ------------------------------- 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 0.018581732 -0.000307241 0.000486580 2 17 -0.018581732 0.000307241 -0.000486580 ------------------------------------------------------------------- Cartesian Forces: Max 0.018581732 RMS 0.010733312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018590641 RMS 0.018590641 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.01377 ITU= 0 Eigenvalues --- 0.01377 RFO step: Lambda=-1.29391025D-02 EMin= 1.37715547D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.67D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.08013 -0.01859 0.00000 -0.30000 -0.30000 6.78013 Item Value Threshold Converged? Maximum Force 0.018591 0.000450 NO RMS Force 0.018591 0.000300 NO Maximum Displacement 0.149928 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-4.957472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.880332 0.942961 -0.010485 2 17 0 2.705838 0.883665 0.083422 --------------------------------------------------------------------- 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 1.793944 2 17 0 0.000000 0.000000 -1.793944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.2453701 2.2453701 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 42.6245722163 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= 2.79D-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: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA CL2 OPTIMISATION.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 (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.232303662 A.U. after 10 cycles NFock= 10 Conv=0.39D-09 -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 0.022626921 -0.000374127 0.000592507 2 17 -0.022626921 0.000374127 -0.000592507 ------------------------------------------------------------------- Cartesian Forces: Max 0.022626921 RMS 0.013069922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022637769 RMS 0.022637769 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= -6.17D-03 DEPred=-4.96D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.24D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 -0.01349 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01349 RFO step: Lambda=-3.03665270D-02 EMin=-1.34904260D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.30453785 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.10453785 Iteration 3 RMS(Cart)= 0.07391942 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.66D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.78013 -0.02264 0.00000 -0.50454 -0.50454 6.27559 Item Value Threshold Converged? Maximum Force 0.022638 0.000450 NO RMS Force 0.022638 0.000300 NO Maximum Displacement 0.252148 0.001800 NO RMS Displacement 0.356762 0.001200 NO Predicted change in Energy=-1.313866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.746901 0.940754 -0.006991 2 17 0 2.572407 0.885871 0.079928 --------------------------------------------------------------------- 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 1.660449 2 17 0 0.000000 0.000000 -1.660449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.6209249 2.6209249 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 46.0514554158 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: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA CL2 OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.245742686 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.030925114 -0.000511334 0.000809803 2 17 -0.030925114 0.000511334 -0.000809803 ------------------------------------------------------------------- Cartesian Forces: Max 0.030925114 RMS 0.017863183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030939941 RMS 0.030939941 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.34D-02 DEPred=-1.31D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00 Trust test= 1.02D+00 RLast= 5.05D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R1 -0.01646 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.01646 RFO step: Lambda=-4.02426813D-02 EMin=-1.64550034D-02 Skip linear search -- no minimum in search direction. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.64852814 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.44852814 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.24852814 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.04852814 Iteration 5 RMS(Cart)= 0.03431458 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.27559 -0.03094 0.00000 -0.84853 -0.84853 5.42706 Item Value Threshold Converged? Maximum Force 0.030940 0.000450 NO RMS Force 0.030940 0.000300 NO Maximum Displacement 0.424061 0.001800 NO RMS Displacement 0.600000 0.001200 NO Predicted change in Energy=-3.217721D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.522497 0.937044 -0.001115 2 17 0 2.348003 0.889581 0.074052 --------------------------------------------------------------------- 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 1.435938 2 17 0 0.000000 0.000000 -1.435938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.5045655 3.5045655 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 53.2516615274 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: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA CL2 OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.278970715 A.U. after 10 cycles NFock= 10 Conv=0.47D-09 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.047447112 -0.000784519 0.001242446 2 17 -0.047447112 0.000784519 -0.001242446 ------------------------------------------------------------------- Cartesian Forces: Max 0.047447112 RMS 0.027406736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047469859 RMS 0.047469859 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.32D-02 DEPred=-3.22D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5456D+00 Trust test= 1.03D+00 RLast= 8.49D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R1 -0.01948 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.01948 RFO step: Lambda=-5.81992161D-02 EMin=-1.94806957D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142135 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.16D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.42706 -0.04747 0.00000 -1.00000 -1.00000 4.42706 Item Value Threshold Converged? Maximum Force 0.047470 0.000450 NO RMS Force 0.047470 0.000300 NO Maximum Displacement 0.499760 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-5.721021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.258035 0.932671 0.005810 2 17 0 2.083542 0.893954 0.067127 --------------------------------------------------------------------- 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 1.171350 2 17 0 0.000000 0.000000 -1.171350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 5.2666274 5.2666274 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 65.2803336012 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: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA CL2 OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.331645226 A.U. after 11 cycles NFock= 11 Conv=0.64D-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 0.050319717 -0.000832016 0.001317668 2 17 -0.050319717 0.000832016 -0.001317668 ------------------------------------------------------------------- Cartesian Forces: Max 0.050319717 RMS 0.029066031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.050343842 RMS 0.050343842 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.27D-02 DEPred=-5.72D-02 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.4000D+00 3.0000D+00 Trust test= 9.21D-01 RLast= 1.00D+00 DXMaxT set to 2.40D+00 The second derivative matrix: R1 R1 -0.00287 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- -0.00287 RFO step: Lambda=-5.18013377D-02 EMin=-2.87398280D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80000000 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60000000 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40000000 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20000000 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.80D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42706 -0.05034 0.00000 -1.00000 -1.00000 3.42706 Item Value Threshold Converged? Maximum Force 0.050344 0.000450 NO RMS Force 0.050344 0.000300 NO Maximum Displacement 0.499760 0.001800 NO RMS Displacement 0.707107 0.001200 NO Predicted change in Energy=-5.178083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.006426 0.928298 0.012735 2 17 0 1.819080 0.898327 0.060201 --------------------------------------------------------------------- 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 0.906761 2 17 0 0.000000 0.000000 -0.906761 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.7886051 8.7886051 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 84.3288241683 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= 2.70D-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: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA CL2 OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.325155748 A.U. after 11 cycles NFock= 11 Conv=0.11D-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 -0.138376422 0.002287997 -0.003623514 2 17 0.138376422 -0.002287997 0.003623514 ------------------------------------------------------------------- Cartesian Forces: Max 0.138376422 RMS 0.079929967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.138442764 RMS 0.138442764 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 DE= 6.49D-03 DEPred=-5.18D-02 R=-1.25D-01 Trust test=-1.25D-01 RLast= 1.00D+00 DXMaxT set to 1.20D+00 The second derivative matrix: R1 R1 0.18879 ITU= -1 1 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.43125. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.23125069 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.03125069 Iteration 3 RMS(Cart)= 0.02209757 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42706 0.13844 0.43125 0.00000 0.43125 3.85831 Item Value Threshold Converged? Maximum Force 0.138443 0.000450 NO RMS Force 0.138443 0.000300 NO Maximum Displacement 0.215522 0.001800 NO RMS Displacement 0.304940 0.001200 NO Predicted change in Energy=-3.565906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107623 0.930184 0.009749 2 17 0 1.933129 0.896441 0.063188 --------------------------------------------------------------------- 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 1.020865 2 17 0 0.000000 0.000000 -1.020865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9337630 6.9337630 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 74.9032336068 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: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA CL2 OPTIMISATION.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=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. 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) = -920.349878860 A.U. after 10 cycles NFock= 10 Conv=0.17D-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 0.000041499 -0.000000686 0.000001087 2 17 -0.000041499 0.000000686 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041499 RMS 0.000023971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041519 RMS 0.000041519 Search for a local minimum. Step number 7 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 6 7 The second derivative matrix: R1 R1 0.32112 ITU= 0 -1 Use linear search instead of GDIIS. Eigenvalues --- 0.32112 RFO step: Lambda= 0.00000000D+00 EMin= 3.21122462D-01 Quartic linear search produced a step of -0.00056. Iteration 1 RMS(Cart)= 0.00017218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85831 -0.00004 -0.00024 0.00000 -0.00024 3.85807 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-5.896493D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.107623 0.930184 0.009749 2 17 0 1.933129 0.896441 0.063188 --------------------------------------------------------------------- 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 1.020865 2 17 0 0.000000 0.000000 -1.020865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9337630 6.9337630 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93313 -0.77746 -0.47392 -0.40695 -0.40695 Alpha occ. eigenvalues -- -0.31361 -0.31361 Alpha virt. eigenvalues -- -0.14206 0.31749 0.36767 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40835 0.45496 0.45496 0.50905 0.71414 Alpha virt. eigenvalues -- 0.71414 0.75446 0.81788 0.81788 0.84255 Alpha virt. eigenvalues -- 0.84256 0.93825 0.93825 1.25626 4.11829 Alpha virt. eigenvalues -- 4.21376 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28592 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.64950 0.26333 0.53932 0.44770 4 2PY 0.00000 -0.26333 0.64950 -0.44770 0.53932 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 0.01845 0.00748 0.01508 0.01252 8 3PY 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0.00000 29 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00573 0.00232 -0.00367 -0.00305 31 4PY 0.00000 -0.00232 0.00573 0.00305 -0.00367 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00025 -0.00010 0.00023 0.00019 38 5YZ 0.00000 0.00010 -0.00025 -0.00019 0.00023 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93313 -0.77746 -0.47392 -0.40695 -0.40695 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28258 -0.08072 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.14280 -0.13709 4 2PY 0.00000 0.00000 0.00000 0.13709 -0.14280 5 2PZ 0.05181 -0.02659 -0.20298 0.00000 0.00000 6 3S 0.51039 0.58782 0.17693 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.36466 0.35008 8 3PY 0.00000 0.00000 0.00000 -0.35008 0.36466 9 3PZ -0.12645 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0.31213 31 4PY 0.00000 0.59364 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.19443 -0.04582 0.00000 33 5XX 0.00000 0.00000 -0.01655 -0.00567 0.00000 34 5YY 0.00000 0.00000 -0.01655 -0.00567 0.00000 35 5ZZ 0.00000 0.00000 0.06868 -0.00647 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01957 0.00000 0.00000 0.00000 0.00864 38 5YZ 0.00000 0.01957 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31213 32 4PZ 0.00000 0.06768 33 5XX 0.00000 -0.00492 0.00167 34 5YY 0.00000 -0.00492 0.00167 0.00167 35 5ZZ 0.00000 0.02186 -0.00192 -0.00192 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00864 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.16554 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05191 6 3S 0.00061 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0.00000 0.00000 0.00003 0.00000 28 3PZ 0.00000 -0.00011 0.00000 0.00000 -0.00150 29 4S -0.00004 0.00134 0.00000 0.00000 0.00037 30 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00034 0.00000 32 4PZ -0.00006 0.00191 0.00000 0.00000 -0.00211 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.28654 7 3PX 0.00000 1.13698 8 3PY 0.00000 0.00000 1.13698 9 3PZ 0.00000 0.00000 0.00000 0.58061 10 4S 0.43576 0.00000 0.00000 0.00000 0.23024 11 4PX 0.00000 0.37062 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37062 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12139 0.00000 14 5XX -0.01719 0.00000 0.00000 0.00000 -0.00345 15 5YY -0.01719 0.00000 0.00000 0.00000 -0.00345 16 5ZZ 0.00237 0.00000 0.00000 0.00000 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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 0.31213 12 4PY 0.00000 0.31213 13 4PZ 0.00000 0.00000 0.06768 14 5XX 0.00000 0.00000 0.00000 0.00167 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00167 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01173 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01173 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02390 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02390 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00935 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28654 26 3PX 0.00000 -0.12503 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12503 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05468 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43576 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13698 27 3PY 0.00000 1.13698 28 3PZ 0.00000 0.00000 0.58061 29 4S 0.00000 0.00000 0.00000 0.23024 30 4PX 0.37062 0.00000 0.00000 0.00000 0.31213 31 4PY 0.00000 0.37062 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12139 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31213 32 4PZ 0.00000 0.06768 33 5XX 0.00000 0.00000 0.00167 34 5YY 0.00000 0.00000 0.00056 0.00167 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50375 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78643 10 4S 0.53142 11 4PX 0.63193 12 4PY 0.63193 13 4PZ 0.23187 14 5XX -0.02456 15 5YY -0.02456 16 5ZZ 0.02169 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50375 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78643 29 4S 0.53142 30 4PX 0.63193 31 4PY 0.63193 32 4PZ 0.23187 33 5XX -0.02456 34 5YY -0.02456 35 5ZZ 0.02169 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962847 0.037153 2 Cl 0.037153 16.962847 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): = 180.8793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3576 YY= -25.3576 ZZ= -22.3786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9930 YY= -0.9930 ZZ= 1.9860 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7033 YYYY= -27.7033 ZZZZ= -156.0041 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4798 YYZZ= -35.4798 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490323360679D+01 E-N=-2.336802509831D+03 KE= 9.176460087232D+02 Symmetry AG KE= 3.690118688567D+02 Symmetry B1G KE= 6.368689236187D-29 Symmetry B2G KE= 4.631630646574D+01 Symmetry B3G KE= 4.631630646574D+01 Symmetry AU KE= 8.856309848751D-30 Symmetry B1U KE= 3.649882830436D+02 Symmetry B2U KE= 4.550662194569D+01 Symmetry B3U KE= 4.550662194569D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602979 136.907352 2 (SGG)--O -101.602978 136.907294 3 (SGU)--O -9.518292 21.549335 4 (SGG)--O -9.518280 21.549947 5 (SGU)--O -7.285916 20.532002 6 (SGG)--O -7.285915 20.544538 7 (PIG)--O -7.270454 20.556189 8 (PIG)--O -7.270454 20.556189 9 (PIU)--O -7.270431 20.559723 10 (PIU)--O -7.270431 20.559723 11 (SGG)--O -0.933129 2.935101 12 (SGU)--O -0.777463 3.505453 13 (SGG)--O -0.473924 2.569056 14 (PIU)--O -0.406947 2.193588 15 (PIU)--O -0.406947 2.193588 16 (PIG)--O -0.313607 2.601965 17 (PIG)--O -0.313607 2.601965 18 (SGU)--V -0.142060 3.042230 19 (SGG)--V 0.317494 2.231957 20 (SGU)--V 0.367672 2.675428 21 (PIU)--V 0.405531 2.777347 22 (PIU)--V 0.405531 2.777347 23 (SGG)--V 0.408352 2.079118 24 (PIG)--V 0.454964 2.583540 25 (PIG)--V 0.454964 2.583540 26 (SGU)--V 0.509048 2.275793 27 (PIU)--V 0.714143 2.496814 28 (PIU)--V 0.714143 2.496814 29 (SGG)--V 0.754456 3.133057 30 (DLTG)--V 0.817877 2.609303 31 (DLTG)--V 0.817879 2.609303 32 (DLTU)--V 0.842554 2.640816 33 (DLTU)--V 0.842556 2.640816 34 (PIG)--V 0.938255 2.784317 35 (PIG)--V 0.938255 2.784317 36 (SGU)--V 1.256262 3.069238 37 (SGG)--V 4.118288 15.014921 38 (SGU)--V 4.213762 14.943445 Total kinetic energy from orbitals= 9.176460087232D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78623 2 Cl 1 S Cor( 2S) 1.99994 -10.20135 3 Cl 1 S Val( 3S) 1.94195 -0.94103 4 Cl 1 S Ryd( 4S) 0.00255 0.46453 5 Cl 1 S Ryd( 5S) 0.00000 4.14137 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28446 13 Cl 1 pz Val( 3p) 1.04416 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46887 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83022 16 Cl 1 dxz Ryd( 3d) 0.00235 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00235 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88253 20 Cl 2 S Cor( 1S) 2.00000 -100.78623 21 Cl 2 S Cor( 2S) 1.99994 -10.20135 22 Cl 2 S Val( 3S) 1.94195 -0.94103 23 Cl 2 S Ryd( 4S) 0.00255 0.46453 24 Cl 2 S Ryd( 5S) 0.00000 4.14137 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28446 32 Cl 2 pz Val( 3p) 1.04416 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46887 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83022 35 Cl 2 dxz Ryd( 3d) 0.00235 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00235 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88253 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97977 0.02031 17.00000 Cl 2 0.00000 9.99992 6.97977 0.02031 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95954 0.04063 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95954 ( 99.7110% of 14) Natural Minimal Basis 33.95937 ( 99.8805% of 34) Natural Rydberg Basis 0.04063 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99035 0.00965 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99035 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00965 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00965 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99769) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99769) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2391 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99769) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99769) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 21. (0.00003) RY*( 4)Cl 1 s( 32.74%)p 1.93( 63.09%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 31. (0.00003) RY*( 4)Cl 2 s( 32.74%)p 1.93( 63.09%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62989 2. CR ( 1)Cl 1 2.00000 -100.78623 3. CR ( 2)Cl 1 1.99994 -10.20132 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78623 8. CR ( 2)Cl 2 1.99994 -10.20132 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99769 -0.35987 28(v) 14. LP ( 3)Cl 1 1.99769 -0.35987 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99769 -0.35987 18(v) 17. LP ( 3)Cl 2 1.99769 -0.35987 19(v) 18. RY*( 1)Cl 1 0.00232 0.71780 19. RY*( 2)Cl 1 0.00232 0.71780 20. RY*( 3)Cl 1 0.00016 0.78264 21. RY*( 4)Cl 1 0.00003 0.63785 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83022 24. RY*( 7)Cl 1 0.00000 4.14354 25. RY*( 8)Cl 1 0.00000 0.53740 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53740 28. RY*( 1)Cl 2 0.00232 0.71780 29. RY*( 2)Cl 2 0.00232 0.71780 30. RY*( 3)Cl 2 0.00016 0.78264 31. RY*( 4)Cl 2 0.00003 0.63785 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83022 34. RY*( 7)Cl 2 0.00000 4.14354 35. RY*( 8)Cl 2 0.00000 0.53740 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53740 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09222 ------------------------------- Total Lewis 33.99035 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00965 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d,p)|Cl2|JS5315|03-Ma r-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,-0.1076229562,0. 9301841798,0.0097488687|Cl,1.9331290962,0.8964411802,0.0631878413||Ver sion=EM64W-G09RevD.01|State=1-SGG|HF=-920.3498789|RMSD=1.651e-010|RMSF =2.397e-005|Dipole=0.,0.,0.|Quadrupole=1.4743885,-0.7376504,-0.7367381 ,-0.0365852,0.0579401,-0.000958|PG=D*H [C*(Cl1.Cl1)]||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 14:40:55 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA CL2 OPTIMISATION.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-0.1076229562,0.9301841798,0.0097488687 Cl,0,1.9331290962,0.8964411802,0.0631878413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 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 -0.107623 0.930184 0.009749 2 17 0 1.933129 0.896441 0.063188 --------------------------------------------------------------------- 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 1.020865 2 17 0 0.000000 0.000000 -1.020865 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9337630 6.9337630 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 74.9032336068 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: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA CL2 OPTIMISATION.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164811. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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) = -920.349878860 A.U. after 1 cycles NFock= 1 Conv=0.48D-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= 3.97D+01 6.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.95D-15 1.67D-08 XBig12= 8.50D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.55D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 4.70D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.58D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.15D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.37D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 Alpha occ. eigenvalues -- -7.28592 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93313 -0.77746 -0.47392 -0.40695 -0.40695 Alpha occ. eigenvalues -- -0.31361 -0.31361 Alpha virt. eigenvalues -- -0.14206 0.31749 0.36767 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40835 0.45496 0.45496 0.50905 0.71414 Alpha virt. eigenvalues -- 0.71414 0.75446 0.81788 0.81788 0.84255 Alpha virt. eigenvalues -- 0.84256 0.93825 0.93825 1.25626 4.11829 Alpha virt. eigenvalues -- 4.21376 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60298-101.60298 -9.51829 -9.51828 -7.28592 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 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0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00935 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28654 26 3PX 0.00000 -0.12503 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12503 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05468 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43576 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13698 27 3PY 0.00000 1.13698 28 3PZ 0.00000 0.00000 0.58061 29 4S 0.00000 0.00000 0.00000 0.23024 30 4PX 0.37062 0.00000 0.00000 0.00000 0.31213 31 4PY 0.00000 0.37062 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12139 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31213 32 4PZ 0.00000 0.06768 33 5XX 0.00000 0.00000 0.00167 34 5YY 0.00000 0.00000 0.00056 0.00167 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50375 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78643 10 4S 0.53142 11 4PX 0.63193 12 4PY 0.63193 13 4PZ 0.23187 14 5XX -0.02456 15 5YY -0.02456 16 5ZZ 0.02169 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50375 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78643 29 4S 0.53142 30 4PX 0.63193 31 4PY 0.63193 32 4PZ 0.23187 33 5XX -0.02456 34 5YY -0.02456 35 5ZZ 0.02169 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962847 0.037153 2 Cl 0.037153 16.962847 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): = 180.8793 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3576 YY= -25.3576 ZZ= -22.3786 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9930 YY= -0.9930 ZZ= 1.9860 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7033 YYYY= -27.7033 ZZZZ= -156.0041 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2344 XXZZ= -35.4798 YYZZ= -35.4798 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490323360679D+01 E-N=-2.336802509831D+03 KE= 9.176460087232D+02 Symmetry AG KE= 3.690118688568D+02 Symmetry B1G KE= 6.363570153712D-29 Symmetry B2G KE= 4.631630646574D+01 Symmetry B3G KE= 4.631630646574D+01 Symmetry AU KE= 8.799816525327D-30 Symmetry B1U KE= 3.649882830436D+02 Symmetry B2U KE= 4.550662194569D+01 Symmetry B3U KE= 4.550662194569D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602979 136.907352 2 (SGG)--O -101.602978 136.907294 3 (SGU)--O -9.518292 21.549335 4 (SGG)--O -9.518280 21.549947 5 (SGU)--O -7.285916 20.532002 6 (SGG)--O -7.285915 20.544538 7 (PIG)--O -7.270454 20.556189 8 (PIG)--O -7.270454 20.556189 9 (PIU)--O -7.270431 20.559723 10 (PIU)--O -7.270431 20.559723 11 (SGG)--O -0.933129 2.935101 12 (SGU)--O -0.777463 3.505453 13 (SGG)--O -0.473924 2.569056 14 (PIU)--O -0.406947 2.193588 15 (PIU)--O -0.406947 2.193588 16 (PIG)--O -0.313607 2.601965 17 (PIG)--O -0.313607 2.601965 18 (SGU)--V -0.142060 3.042230 19 (SGG)--V 0.317494 2.231957 20 (SGU)--V 0.367672 2.675428 21 (PIU)--V 0.405531 2.777347 22 (PIU)--V 0.405531 2.777347 23 (SGG)--V 0.408352 2.079118 24 (PIG)--V 0.454964 2.583540 25 (PIG)--V 0.454964 2.583540 26 (SGU)--V 0.509048 2.275793 27 (PIU)--V 0.714143 2.496814 28 (PIU)--V 0.714143 2.496814 29 (SGG)--V 0.754456 3.133057 30 (DLTG)--V 0.817877 2.609303 31 (DLTG)--V 0.817879 2.609303 32 (DLTU)--V 0.842554 2.640816 33 (DLTU)--V 0.842556 2.640816 34 (PIG)--V 0.938255 2.784317 35 (PIG)--V 0.938255 2.784317 36 (SGU)--V 1.256262 3.069238 37 (SGG)--V 4.118288 15.014921 38 (SGU)--V 4.213762 14.943445 Total kinetic energy from orbitals= 9.176460087232D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.864 Approx polarizability: 13.736 0.000 13.736 0.000 0.000 58.369 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 4604 in NPA, 5913 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78623 2 Cl 1 S Cor( 2S) 1.99994 -10.20135 3 Cl 1 S Val( 3S) 1.94195 -0.94103 4 Cl 1 S Ryd( 4S) 0.00255 0.46453 5 Cl 1 S Ryd( 5S) 0.00000 4.14137 6 Cl 1 px Cor( 2p) 2.00000 -7.26959 7 Cl 1 px Val( 3p) 1.99683 -0.35951 8 Cl 1 px Ryd( 4p) 0.00082 0.44129 9 Cl 1 py Cor( 2p) 2.00000 -7.26959 10 Cl 1 py Val( 3p) 1.99683 -0.35951 11 Cl 1 py Ryd( 4p) 0.00082 0.44129 12 Cl 1 pz Cor( 2p) 1.99999 -7.28446 13 Cl 1 pz Val( 3p) 1.04416 -0.34204 14 Cl 1 pz Ryd( 4p) 0.00328 0.46887 15 Cl 1 dxy Ryd( 3d) 0.00000 0.83022 16 Cl 1 dxz Ryd( 3d) 0.00235 0.81354 17 Cl 1 dyz Ryd( 3d) 0.00235 0.81354 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.83022 19 Cl 1 dz2 Ryd( 3d) 0.00815 0.88253 20 Cl 2 S Cor( 1S) 2.00000 -100.78623 21 Cl 2 S Cor( 2S) 1.99994 -10.20135 22 Cl 2 S Val( 3S) 1.94195 -0.94103 23 Cl 2 S Ryd( 4S) 0.00255 0.46453 24 Cl 2 S Ryd( 5S) 0.00000 4.14137 25 Cl 2 px Cor( 2p) 2.00000 -7.26959 26 Cl 2 px Val( 3p) 1.99683 -0.35951 27 Cl 2 px Ryd( 4p) 0.00082 0.44129 28 Cl 2 py Cor( 2p) 2.00000 -7.26959 29 Cl 2 py Val( 3p) 1.99683 -0.35951 30 Cl 2 py Ryd( 4p) 0.00082 0.44129 31 Cl 2 pz Cor( 2p) 1.99999 -7.28446 32 Cl 2 pz Val( 3p) 1.04416 -0.34204 33 Cl 2 pz Ryd( 4p) 0.00328 0.46887 34 Cl 2 dxy Ryd( 3d) 0.00000 0.83022 35 Cl 2 dxz Ryd( 3d) 0.00235 0.81354 36 Cl 2 dyz Ryd( 3d) 0.00235 0.81354 37 Cl 2 dx2y2 Ryd( 3d) 0.00000 0.83022 38 Cl 2 dz2 Ryd( 3d) 0.00815 0.88253 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.00000 9.99992 6.97977 0.02031 17.00000 Cl 2 0.00000 9.99992 6.97977 0.02031 17.00000 ======================================================================= * Total * 0.00000 19.99984 13.95954 0.04063 34.00000 Natural Population -------------------------------------------------------- Core 19.99984 ( 99.9992% of 20) Valence 13.95954 ( 99.7110% of 14) Natural Minimal Basis 33.95937 ( 99.8805% of 34) Natural Rydberg Basis 0.04063 ( 0.1195% of 34) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 5.04)3d( 0.01) Cl 2 [core]3S( 1.94)3p( 5.04)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 33.99035 0.00965 10 1 0 6 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99984 ( 99.999% of 20) Valence Lewis 13.99051 ( 99.932% of 14) ================== ============================ Total Lewis 33.99035 ( 99.972% of 34) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 34) Rydberg non-Lewis 0.00965 ( 0.028% of 34) ================== ============================ Total non-Lewis 0.00965 ( 0.028% of 34) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9643 -0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 ( 50.00%) 0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) 0.0000 0.0000 -0.2377 0.0496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9643 0.0570 0.0000 0.0000 0.0000 0.0000 -0.0893 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99994) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) LP ( 1)Cl 1 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2391 -0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 13. (1.99769) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 0.0000 14. (1.99769) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.0000 0.0000 15. (1.99988) LP ( 1)Cl 2 s( 94.28%)p 0.06( 5.72%)d 0.00( 0.00%) 0.0000 0.0000 0.9710 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2391 0.0023 0.0000 0.0000 0.0000 0.0000 0.0022 16. (1.99769) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 0.0000 17. (1.99769) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0152 0.0000 0.0000 18. (0.00232) RY*( 1)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 19. (0.00232) RY*( 2)Cl 1 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 20. (0.00016) RY*( 3)Cl 1 s( 0.82%)p 5.57( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0989 -0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 21. (0.00003) RY*( 4)Cl 1 s( 32.74%)p 1.93( 63.09%)d 0.13( 4.18%) 22. (0.00000) RY*( 5)Cl 1 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 23. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 25. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 26. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 28. (0.00232) RY*( 1)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 0.0000 29. (0.00232) RY*( 2)Cl 2 s( 0.00%)p 1.00( 18.27%)d 4.47( 81.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0077 -0.4274 0.0000 0.0000 0.0000 0.0000 0.0000 0.9041 0.0000 0.0000 30. (0.00016) RY*( 3)Cl 2 s( 0.82%)p 5.57( 4.57%)d99.99( 94.61%) 0.0000 0.0000 0.0257 0.0767 -0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0989 0.1895 0.0000 0.0000 0.0000 0.0000 -0.9727 31. (0.00003) RY*( 4)Cl 2 s( 32.74%)p 1.93( 63.09%)d 0.13( 4.18%) 32. (0.00000) RY*( 5)Cl 2 s( 66.48%)p 0.50( 33.30%)d 0.00( 0.22%) 33. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 34. (0.00000) RY*( 7)Cl 2 s( 99.78%)p 0.00( 0.02%)d 0.00( 0.20%) 35. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 36. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*(10)Cl 2 s( 0.00%)p 1.00( 81.75%)d 0.22( 18.25%) 38. (0.00000) BD*( 1)Cl 1 -Cl 2 ( 50.00%) 0.7071*Cl 1 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) ( 50.00%) -0.7071*Cl 2 s( 5.90%)p15.82( 93.31%)d 0.14( 0.80%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 13. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2)Cl 2 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 13. LP ( 2)Cl 1 / 28. RY*( 1)Cl 2 1.57 1.08 0.037 14. LP ( 3)Cl 1 / 29. RY*( 2)Cl 2 1.57 1.08 0.037 16. LP ( 2)Cl 2 / 18. RY*( 1)Cl 1 1.57 1.08 0.037 17. LP ( 3)Cl 2 / 19. RY*( 2)Cl 1 1.57 1.08 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Cl2) 1. BD ( 1)Cl 1 -Cl 2 2.00000 -0.62989 2. CR ( 1)Cl 1 2.00000 -100.78623 3. CR ( 2)Cl 1 1.99994 -10.20132 4. CR ( 3)Cl 1 2.00000 -7.26959 5. CR ( 4)Cl 1 2.00000 -7.26959 6. CR ( 5)Cl 1 1.99999 -7.28446 7. CR ( 1)Cl 2 2.00000 -100.78623 8. CR ( 2)Cl 2 1.99994 -10.20132 9. CR ( 3)Cl 2 2.00000 -7.26959 10. CR ( 4)Cl 2 2.00000 -7.26959 11. CR ( 5)Cl 2 1.99999 -7.28446 12. LP ( 1)Cl 1 1.99988 -0.91203 13. LP ( 2)Cl 1 1.99769 -0.35987 28(v) 14. LP ( 3)Cl 1 1.99769 -0.35987 29(v) 15. LP ( 1)Cl 2 1.99988 -0.91203 16. LP ( 2)Cl 2 1.99769 -0.35987 18(v) 17. LP ( 3)Cl 2 1.99769 -0.35987 19(v) 18. RY*( 1)Cl 1 0.00232 0.71780 19. RY*( 2)Cl 1 0.00232 0.71780 20. RY*( 3)Cl 1 0.00016 0.78264 21. RY*( 4)Cl 1 0.00003 0.63785 22. RY*( 5)Cl 1 0.00000 0.38327 23. RY*( 6)Cl 1 0.00000 0.83022 24. RY*( 7)Cl 1 0.00000 4.14354 25. RY*( 8)Cl 1 0.00000 0.53740 26. RY*( 9)Cl 1 0.00000 0.83022 27. RY*( 10)Cl 1 0.00000 0.53740 28. RY*( 1)Cl 2 0.00232 0.71780 29. RY*( 2)Cl 2 0.00232 0.71780 30. RY*( 3)Cl 2 0.00016 0.78264 31. RY*( 4)Cl 2 0.00003 0.63785 32. RY*( 5)Cl 2 0.00000 0.38327 33. RY*( 6)Cl 2 0.00000 0.83022 34. RY*( 7)Cl 2 0.00000 4.14354 35. RY*( 8)Cl 2 0.00000 0.53740 36. RY*( 9)Cl 2 0.00000 0.83022 37. RY*( 10)Cl 2 0.00000 0.53740 38. BD*( 1)Cl 1 -Cl 2 0.00000 -0.09222 ------------------------------- Total Lewis 33.99035 ( 99.9716%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00965 ( 0.0284%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0102 -0.0102 -0.0072 10.3631 10.3631 520.3318 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 520.3318 Red. masses -- 34.9689 Frc consts -- 5.5782 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 260.28308 260.28308 X 0.00000 0.92990 -0.36781 Y 0.00000 0.36781 0.92990 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33277 Rotational constant (GHZ): 6.933763 Zero-point vibrational energy 3112.3 (Joules/Mol) 0.74385 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.64 (Kelvin) Zero-point correction= 0.001185 (Hartree/Particle) Thermal correction to Energy= 0.003755 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346123 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.173 53.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.119 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319385D+10 9.504314 21.884492 Total V=0 0.112088D+11 10.049561 23.139968 Vib (Bot) 0.310119D+00 -0.508472 -1.170799 Vib (Bot) 1 0.310119D+00 -0.508472 -1.170799 Vib (V=0) 0.108837D+01 0.036775 0.084677 Vib (V=0) 1 0.108837D+01 0.036775 0.084677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447985D+03 2.651264 6.104760 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000041499 -0.000000686 0.000001087 2 17 -0.000041499 0.000000686 -0.000001087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041499 RMS 0.000023971 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041519 RMS 0.000041519 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 0.17914 ITU= 0 Eigenvalues --- 0.17914 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.33D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85831 -0.00004 0.00000 -0.00023 -0.00023 3.85808 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-4.811300D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0417 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d,p)|Cl2|JS5315|03-Ma r-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||Title Card Required||0,1|Cl,-0.1076229562,0.9301841798,0.0 097488687|Cl,1.9331290962,0.8964411802,0.0631878413||Version=EM64W-G09 RevD.01|State=1-SGG|HF=-920.3498789|RMSD=4.802e-018|RMSF=2.397e-005|Ze roPoint=0.0011854|Thermal=0.0037554|Dipole=0.,0.,0.|DipoleDeriv=0.,0., 0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=33.8415797,-0.38 25943,10.7088796,0.6059167,-0.0100186,10.7184201|PG=D*H [C*(Cl1.Cl1)]| NImag=0||0.17897297,-0.00295807,0.00011997,0.00468471,-0.00007746,0.00 019373,-0.17897297,0.00295807,-0.00468471,0.17897297,0.00295807,-0.000 11997,0.00007746,-0.00295807,0.00011997,-0.00468471,0.00007746,-0.0001 9373,0.00468471,-0.00007746,0.00019373||-0.00004150,0.00000069,-0.0000 0109,0.00004150,-0.00000069,0.00000109|||@ IN THE FIGHT BETWEEN YOU AND THE WORLD, BACK THE WORLD -- FRANZ KAFKA Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 14:41:03 2016.