Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1544. 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 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HCl2-\cd1017_y2_HCl 2_optfr.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------------------- cd1017_y2_HCl2_optfr -------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H -0.01553 -0.59006 0. Cl 1.27447 -0.59006 0. Cl -1.30553 -0.59006 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.29 estimate D2E/DX2 ! ! R2 R(1,3) 1.29 estimate D2E/DX2 ! ! A1 L(2,1,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-3,-2) 180.0 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 1 0 -0.015528 -0.590062 0.000000 2 17 0 1.274472 -0.590062 0.000000 3 17 0 -1.305528 -0.590062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Cl 1.290000 0.000000 3 Cl 1.290000 2.580000 0.000000 Stoichiometry Cl2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.290000 3 17 0 0.000000 0.000000 -1.290000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 4.3423657 4.3423657 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 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 11 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 43 basis functions, 111 primitive gaussians, 43 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 73.2233579328 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 43 RedAO= T EigKep= 1.70D-02 NBF= 12 1 4 4 1 11 5 5 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 1 11 5 5 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1338031. 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) = -921.028967655 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.26427-101.26426 -9.18692 -9.18690 -6.94620 Alpha occ. eigenvalues -- -6.94616 -6.94272 -6.94272 -6.94271 -6.94271 Alpha occ. eigenvalues -- -0.64038 -0.52832 -0.26234 -0.10218 -0.10218 Alpha occ. eigenvalues -- -0.06059 -0.06059 -0.03741 Alpha virt. eigenvalues -- 0.35956 0.54434 0.59813 0.63330 0.63330 Alpha virt. eigenvalues -- 0.70441 0.70441 0.71582 0.74414 1.03357 Alpha virt. eigenvalues -- 1.03357 1.12478 1.12478 1.12626 1.12627 Alpha virt. eigenvalues -- 1.12745 1.12745 1.25907 1.28385 1.71814 Alpha virt. eigenvalues -- 2.40590 2.40590 3.43210 4.51565 4.66033 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGG)--O Eigenvalues -- -101.26427-101.26426 -9.18692 -9.18690 -6.94620 1 1 H 1S 0.00000 0.00004 0.00000 -0.00162 0.00244 2 2S 0.00000 0.00058 0.00000 0.00200 0.00999 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00030 0.00000 -0.00053 0.00000 0.00000 6 2 Cl 1S 0.70427 0.70428 -0.20126 -0.20127 -0.00036 7 2S 0.01074 0.01074 0.72277 0.72263 0.00147 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00001 -0.00001 -0.00097 -0.00098 0.70028 11 3S -0.01502 -0.01485 0.05324 0.05256 0.00059 12 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ -0.00009 0.00005 -0.00085 -0.00068 0.02201 15 4S 0.00121 0.00079 -0.01044 -0.00850 -0.00590 16 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 4PZ -0.00006 0.00017 0.00195 0.00039 -0.00228 19 5XX 0.00538 0.00536 -0.01174 -0.01205 0.00044 20 5YY 0.00538 0.00536 -0.01174 -0.01205 0.00044 21 5ZZ 0.00552 0.00532 -0.01155 -0.01136 -0.00166 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 Cl 1S -0.70427 0.70428 0.20126 -0.20127 -0.00036 26 2S -0.01074 0.01074 -0.72277 0.72263 0.00147 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00001 0.00001 -0.00097 0.00098 -0.70028 30 3S 0.01502 -0.01485 -0.05324 0.05256 0.00059 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ -0.00009 -0.00005 -0.00085 0.00068 -0.02201 34 4S -0.00121 0.00079 0.01044 -0.00850 -0.00590 35 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00006 -0.00017 0.00195 -0.00039 0.00228 38 5XX -0.00538 0.00536 0.01174 -0.01205 0.00044 39 5YY -0.00538 0.00536 0.01174 -0.01205 0.00044 40 5ZZ -0.00552 0.00532 0.01155 -0.01136 -0.00166 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -6.94616 -6.94272 -6.94272 -6.94271 -6.94271 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 -0.00067 4 3PY 0.00000 0.00000 0.00000 -0.00067 0.00000 5 3PZ 0.00234 0.00000 0.00000 0.00000 0.00000 6 2 Cl 1S -0.00037 0.00000 0.00000 0.00000 0.00000 7 2S 0.00114 0.00000 0.00000 0.00000 0.00000 8 2PX 0.00000 0.00000 0.70070 0.00000 0.70075 9 2PY 0.00000 0.70070 0.00000 0.70075 0.00000 10 2PZ 0.70034 0.00000 0.00000 0.00000 0.00000 11 3S -0.00031 0.00000 0.00000 0.00000 0.00000 12 3PX 0.00000 0.00000 0.02040 0.00000 0.02009 13 3PY 0.00000 0.02040 0.00000 0.02009 0.00000 14 3PZ 0.02173 0.00000 0.00000 0.00000 0.00000 15 4S 0.00293 0.00000 0.00000 0.00000 0.00000 16 4PX 0.00000 0.00000 -0.00608 0.00000 -0.00489 17 4PY 0.00000 -0.00608 0.00000 -0.00489 0.00000 18 4PZ -0.00778 0.00000 0.00000 0.00000 0.00000 19 5XX -0.00029 0.00000 0.00000 0.00000 0.00000 20 5YY -0.00029 0.00000 0.00000 0.00000 0.00000 21 5ZZ -0.00149 0.00000 0.00000 0.00000 0.00000 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 -0.00002 0.00000 -0.00035 24 5YZ 0.00000 -0.00002 0.00000 -0.00035 0.00000 25 3 Cl 1S 0.00037 0.00000 0.00000 0.00000 0.00000 26 2S -0.00114 0.00000 0.00000 0.00000 0.00000 27 2PX 0.00000 0.00000 -0.70070 0.00000 0.70075 28 2PY 0.00000 -0.70070 0.00000 0.70075 0.00000 29 2PZ 0.70034 0.00000 0.00000 0.00000 0.00000 30 3S 0.00031 0.00000 0.00000 0.00000 0.00000 31 3PX 0.00000 0.00000 -0.02040 0.00000 0.02009 32 3PY 0.00000 -0.02040 0.00000 0.02009 0.00000 33 3PZ 0.02173 0.00000 0.00000 0.00000 0.00000 34 4S -0.00293 0.00000 0.00000 0.00000 0.00000 35 4PX 0.00000 0.00000 0.00608 0.00000 -0.00489 36 4PY 0.00000 0.00608 0.00000 -0.00489 0.00000 37 4PZ -0.00778 0.00000 0.00000 0.00000 0.00000 38 5XX 0.00029 0.00000 0.00000 0.00000 0.00000 39 5YY 0.00029 0.00000 0.00000 0.00000 0.00000 40 5ZZ 0.00149 0.00000 0.00000 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 -0.00002 0.00000 0.00035 43 5YZ 0.00000 -0.00002 0.00000 0.00035 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.64038 -0.52832 -0.26234 -0.10218 -0.10218 1 1 H 1S 0.20565 0.00000 -0.25858 0.00000 0.00000 2 2S 0.09882 0.00000 -0.27306 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.02312 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.02312 5 3PZ 0.00000 0.01590 0.00000 0.00000 0.00000 6 2 Cl 1S 0.05188 0.06140 0.02650 0.00000 0.00000 7 2S -0.23486 -0.27904 -0.12459 0.00000 0.00000 8 2PX 0.00000 0.00000 0.00000 -0.18798 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 -0.18798 10 2PZ 0.04807 0.00361 -0.15836 0.00000 0.00000 11 3S 0.45432 0.55087 0.24389 0.00000 0.00000 12 3PX 0.00000 0.00000 0.00000 0.46730 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.46730 14 3PZ -0.10837 -0.01272 0.38304 0.00000 0.00000 15 4S 0.15235 0.26305 0.27504 0.00000 0.00000 16 4PX 0.00000 0.00000 0.00000 0.30817 0.00000 17 4PY 0.00000 0.00000 0.00000 0.00000 0.30817 18 4PZ 0.00098 -0.00064 0.10053 0.00000 0.00000 19 5XX -0.01489 -0.00810 0.01168 0.00000 0.00000 20 5YY -0.01489 -0.00810 0.01168 0.00000 0.00000 21 5ZZ 0.02181 -0.00015 -0.04527 0.00000 0.00000 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 -0.01771 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 -0.01771 25 3 Cl 1S 0.05188 -0.06140 0.02650 0.00000 0.00000 26 2S -0.23486 0.27904 -0.12459 0.00000 0.00000 27 2PX 0.00000 0.00000 0.00000 -0.18798 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 -0.18798 29 2PZ -0.04807 0.00361 0.15836 0.00000 0.00000 30 3S 0.45432 -0.55087 0.24389 0.00000 0.00000 31 3PX 0.00000 0.00000 0.00000 0.46730 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.46730 33 3PZ 0.10837 -0.01272 -0.38304 0.00000 0.00000 34 4S 0.15235 -0.26305 0.27504 0.00000 0.00000 35 4PX 0.00000 0.00000 0.00000 0.30817 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.30817 37 4PZ -0.00098 -0.00064 -0.10053 0.00000 0.00000 38 5XX -0.01489 0.00810 0.01168 0.00000 0.00000 39 5YY -0.01489 0.00810 0.01168 0.00000 0.00000 40 5ZZ 0.02181 0.00015 -0.04527 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.01771 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.01771 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--O (SGG)--V (SGG)--V Eigenvalues -- -0.06059 -0.06059 -0.03741 0.35956 0.54434 1 1 H 1S 0.00000 0.00000 0.00000 0.31545 -0.07139 2 2S 0.00000 0.00000 0.00000 4.00245 -0.50994 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.02878 0.00000 0.00000 6 2 Cl 1S 0.00000 0.00000 -0.00610 -0.00844 -0.05380 7 2S 0.00000 0.00000 0.02304 0.08497 0.08507 8 2PX 0.00000 -0.20129 0.00000 0.00000 0.00000 9 2PY -0.20129 0.00000 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.00000 -0.21458 -0.03141 -0.01185 11 3S 0.00000 0.00000 -0.07275 0.03033 -1.02003 12 3PX 0.00000 0.50822 0.00000 0.00000 0.00000 13 3PY 0.50822 0.00000 0.00000 0.00000 0.00000 14 3PZ 0.00000 0.00000 0.55055 0.05376 0.03272 15 4S 0.00000 0.00000 -0.02739 -1.88534 1.38789 16 4PX 0.00000 0.32569 0.00000 0.00000 0.00000 17 4PY 0.32569 0.00000 0.00000 0.00000 0.00000 18 4PZ 0.00000 0.00000 0.36424 1.59609 -0.12222 19 5XX 0.00000 0.00000 -0.00115 -0.04389 -0.07036 20 5YY 0.00000 0.00000 -0.00115 -0.04389 -0.07036 21 5ZZ 0.00000 0.00000 -0.00642 0.16080 -0.08517 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 -0.00228 0.00000 0.00000 0.00000 24 5YZ -0.00228 0.00000 0.00000 0.00000 0.00000 25 3 Cl 1S 0.00000 0.00000 0.00610 -0.00844 -0.05380 26 2S 0.00000 0.00000 -0.02304 0.08497 0.08507 27 2PX 0.00000 0.20129 0.00000 0.00000 0.00000 28 2PY 0.20129 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 -0.21458 0.03141 0.01185 30 3S 0.00000 0.00000 0.07275 0.03033 -1.02003 31 3PX 0.00000 -0.50822 0.00000 0.00000 0.00000 32 3PY -0.50822 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.55055 -0.05376 -0.03272 34 4S 0.00000 0.00000 0.02739 -1.88534 1.38789 35 4PX 0.00000 -0.32569 0.00000 0.00000 0.00000 36 4PY -0.32569 0.00000 0.00000 0.00000 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0.00000 -0.10761 -0.00035 -0.00035 38 5XX 0.00000 0.00000 -0.00035 0.00000 0.00000 39 5YY 0.00000 0.00000 -0.00035 0.00000 0.00000 40 5ZZ 0.00000 0.00000 0.00081 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00034 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00034 0.00000 0.00000 0.00000 21 22 23 24 25 21 5ZZ 0.00578 22 5XY 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00064 24 5YZ 0.00000 0.00000 0.00000 0.00064 25 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16045 26 2S 0.00000 0.00000 0.00000 0.00000 -0.16488 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S -0.00003 0.00000 0.00000 0.00000 0.00049 31 3PX 0.00000 0.00000 0.00005 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00005 0.00000 33 3PZ 0.00080 0.00000 0.00000 0.00000 0.00000 34 4S -0.00136 0.00000 0.00000 0.00000 0.00250 35 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00034 0.00000 37 4PZ 0.00081 0.00000 0.00000 0.00000 0.00000 38 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 39 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 40 5ZZ 0.00006 0.00000 0.00000 0.00000 0.00006 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 2.38780 27 2PX 0.00000 2.11576 28 2PY 0.00000 0.00000 2.11576 29 2PZ 0.00000 0.00000 0.00000 2.10865 30 3S -0.14530 0.00000 0.00000 0.00000 1.16136 31 3PX 0.00000 -0.10529 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 -0.10529 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 -0.09985 0.00000 34 4S -0.08066 0.00000 0.00000 0.00000 0.46605 35 4PX 0.00000 -0.01873 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 -0.01873 0.00000 0.00000 37 4PZ 0.00000 0.00000 0.00000 -0.01443 0.00000 38 5XX -0.00393 0.00000 0.00000 0.00000 -0.01410 39 5YY -0.00393 0.00000 0.00000 0.00000 -0.01410 40 5ZZ -0.00492 0.00000 0.00000 0.00000 -0.00309 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PX 0.95495 32 3PY 0.00000 0.95495 33 3PZ 0.00000 0.00000 0.92537 34 4S 0.00000 0.00000 0.00000 0.33806 35 4PX 0.38622 0.00000 0.00000 0.00000 0.40221 36 4PY 0.00000 0.38622 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 0.29808 0.00000 0.00000 38 5XX 0.00000 0.00000 0.00000 -0.00112 0.00000 39 5YY 0.00000 0.00000 0.00000 -0.00112 0.00000 40 5ZZ 0.00000 0.00000 0.00000 -0.01066 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.40221 37 4PZ 0.00000 0.28570 38 5XX 0.00000 0.00000 0.00153 39 5YY 0.00000 0.00000 0.00051 0.00153 40 5ZZ 0.00000 0.00000 -0.00034 -0.00034 0.00578 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 41 5XY 0.00000 42 5XZ 0.00000 0.00064 43 5YZ 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 H 1S 0.52904 2 2S 0.32491 3 3PX 0.01012 4 3PY 0.01012 5 3PZ 0.03547 6 2 Cl 1S 1.99864 7 2S 1.98760 8 2PX 1.99175 9 2PY 1.99175 10 2PZ 1.99056 11 3S 1.42478 12 3PX 1.23584 13 3PY 1.23584 14 3PZ 1.19116 15 4S 0.57840 16 4PX 0.76618 17 4PY 0.76618 18 4PZ 0.41762 19 5XX -0.02108 20 5YY -0.02108 21 5ZZ 0.00868 22 5XY 0.00000 23 5XZ 0.00116 24 5YZ 0.00116 25 3 Cl 1S 1.99864 26 2S 1.98760 27 2PX 1.99175 28 2PY 1.99175 29 2PZ 1.99056 30 3S 1.42478 31 3PX 1.23584 32 3PY 1.23584 33 3PZ 1.19116 34 4S 0.57840 35 4PX 0.76618 36 4PY 0.76618 37 4PZ 0.41762 38 5XX -0.02108 39 5YY -0.02108 40 5ZZ 0.00868 41 5XY 0.00000 42 5XZ 0.00116 43 5YZ 0.00116 Condensed to atoms (all electrons): 1 2 3 1 H 0.630998 0.139331 0.139331 2 Cl 0.139331 17.782182 -0.376342 3 Cl 0.139331 -0.376342 17.782182 Mulliken charges: 1 1 H 0.090341 2 Cl -0.545171 3 Cl -0.545171 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.454829 3 Cl -0.545171 Electronic spatial extent (au): = 275.4713 Charge= -1.0000 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= -29.1212 YY= -29.1212 ZZ= -40.5134 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7974 YY= 3.7974 ZZ= -7.5948 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= -34.1858 YYYY= -34.1858 ZZZZ= -334.3119 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.3953 XXZZ= -60.5465 YYZZ= -60.5465 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.322335793280D+01 E-N=-2.346069367911D+03 KE= 9.190463037521D+02 Symmetry AG KE= 3.674131658913D+02 Symmetry B1G KE= 2.143249713751D-36 Symmetry B2G KE= 4.571976320155D+01 Symmetry B3G KE= 4.571976320155D+01 Symmetry AU KE= 1.749502798020D-35 Symmetry B1U KE= 3.699400776746D+02 Symmetry B2U KE= 4.512676689153D+01 Symmetry B3U KE= 4.512676689153D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.264268 136.905289 2 (SGG)--O -101.264262 136.906414 3 (SGU)--O -9.186918 21.541437 4 (SGG)--O -9.186897 21.542715 5 (SGG)--O -6.946199 20.528681 6 (SGU)--O -6.946157 20.531908 7 (PIG)--O -6.942719 20.548690 8 (PIG)--O -6.942719 20.548690 9 (PIU)--O -6.942706 20.550871 10 (PIU)--O -6.942706 20.550871 11 (SGG)--O -0.640382 2.516303 12 (SGU)--O -0.528318 3.310513 13 (SGG)--O -0.262339 2.212470 14 (PIU)--O -0.102183 2.012513 15 (PIU)--O -0.102183 2.012513 16 (PIG)--O -0.060589 2.311191 17 (PIG)--O -0.060589 2.311191 18 (SGU)--O -0.037414 2.680891 19 (SGG)--V 0.359563 0.964550 20 (SGG)--V 0.544343 2.338342 21 (SGU)--V 0.598134 2.579774 22 (PIU)--V 0.633304 2.936962 23 (PIU)--V 0.633304 2.936962 24 (PIG)--V 0.704412 2.811159 25 (PIG)--V 0.704412 2.811159 26 (SGU)--V 0.715818 1.996476 27 (SGG)--V 0.744142 3.720685 28 (PIU)--V 1.033569 2.438373 29 (PIU)--V 1.033569 2.438373 30 (DLTG)--V 1.124777 2.624101 31 (DLTG)--V 1.124779 2.624101 32 (DLTU)--V 1.126264 2.625899 33 (DLTU)--V 1.126266 2.625899 34 (PIG)--V 1.127447 2.670897 35 (PIG)--V 1.127447 2.670897 36 (SGG)--V 1.259074 2.034211 37 (SGU)--V 1.283855 2.987431 38 (SGG)--V 1.718139 3.856193 39 (PIU)--V 2.405897 3.282943 40 (PIU)--V 2.405897 3.282943 41 (SGU)--V 3.432095 6.282586 42 (SGG)--V 4.515651 15.008780 43 (SGU)--V 4.660327 14.335209 Total kinetic energy from orbitals= 9.190463037521D+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: cd1017_y2_HCl2_optfr Storage needed: 5839 in NPA, 7553 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.80478 0.18510 2 H 1 S Ryd( 2S) 0.00992 0.86358 3 H 1 px Ryd( 2p) 0.00136 2.25191 4 H 1 py Ryd( 2p) 0.00136 2.25191 5 H 1 pz Ryd( 2p) 0.00153 3.21110 6 Cl 2 S Cor( 1S) 2.00000 -100.04105 7 Cl 2 S Cor( 2S) 1.99983 -10.09473 8 Cl 2 S Val( 3S) 1.87969 -0.75329 9 Cl 2 S Ryd( 4S) 0.00104 0.68526 10 Cl 2 S Ryd( 5S) 0.00003 4.50628 11 Cl 2 px Cor( 2p) 2.00000 -6.93491 12 Cl 2 px Val( 3p) 1.99826 -0.08811 13 Cl 2 px Ryd( 4p) 0.00028 0.67510 14 Cl 2 py Cor( 2p) 2.00000 -6.93491 15 Cl 2 py Val( 3p) 1.99826 -0.08811 16 Cl 2 py Ryd( 4p) 0.00028 0.67510 17 Cl 2 pz Cor( 2p) 1.99987 -6.93699 18 Cl 2 pz Val( 3p) 1.70234 -0.04201 19 Cl 2 pz Ryd( 4p) 0.00430 0.82929 20 Cl 2 dxy Ryd( 3d) 0.00000 1.12552 21 Cl 2 dxz Ryd( 3d) 0.00078 1.15018 22 Cl 2 dyz Ryd( 3d) 0.00078 1.15018 23 Cl 2 dx2y2 Ryd( 3d) 0.00000 1.12552 24 Cl 2 dz2 Ryd( 3d) 0.00478 1.50135 25 Cl 3 S Cor( 1S) 2.00000 -100.04105 26 Cl 3 S Cor( 2S) 1.99983 -10.09473 27 Cl 3 S Val( 3S) 1.87969 -0.75329 28 Cl 3 S Ryd( 4S) 0.00104 0.68526 29 Cl 3 S Ryd( 5S) 0.00003 4.50628 30 Cl 3 px Cor( 2p) 2.00000 -6.93491 31 Cl 3 px Val( 3p) 1.99826 -0.08811 32 Cl 3 px Ryd( 4p) 0.00028 0.67510 33 Cl 3 py Cor( 2p) 2.00000 -6.93491 34 Cl 3 py Val( 3p) 1.99826 -0.08811 35 Cl 3 py Ryd( 4p) 0.00028 0.67510 36 Cl 3 pz Cor( 2p) 1.99987 -6.93699 37 Cl 3 pz Val( 3p) 1.70234 -0.04201 38 Cl 3 pz Ryd( 4p) 0.00430 0.82929 39 Cl 3 dxy Ryd( 3d) 0.00000 1.12552 40 Cl 3 dxz Ryd( 3d) 0.00078 1.15018 41 Cl 3 dyz Ryd( 3d) 0.00078 1.15018 42 Cl 3 dx2y2 Ryd( 3d) 0.00000 1.12552 43 Cl 3 dz2 Ryd( 3d) 0.00478 1.50135 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.18106 0.00000 0.80478 0.01416 0.81894 Cl 2 -0.59053 9.99970 7.57856 0.01227 17.59053 Cl 3 -0.59053 9.99970 7.57856 0.01227 17.59053 ======================================================================= * Total * -1.00000 19.99939 15.96190 0.03871 36.00000 Natural Population -------------------------------------------------------- Core 19.99939 ( 99.9970% of 20) Valence 15.96190 ( 99.7619% of 16) Natural Minimal Basis 35.96129 ( 99.8925% of 36) Natural Rydberg Basis 0.03871 ( 0.1075% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.80)2S( 0.01) Cl 2 [core]3S( 1.88)3p( 5.70)3d( 0.01) Cl 3 [core]3S( 1.88)3p( 5.70)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 35.57192 0.42808 10 1 0 7 1 1 0.50 2(2) 1.90 35.57192 0.42808 10 1 0 7 1 1 0.50 3(1) 1.80 35.57192 0.42808 10 1 0 7 1 1 0.50 4(2) 1.80 35.57192 0.42808 10 1 0 7 1 1 0.50 5(1) 1.70 35.57192 0.42808 10 1 0 7 1 1 0.50 6(2) 1.70 35.57192 0.42808 10 1 0 7 1 1 0.50 7(1) 1.60 35.57192 0.42808 10 1 0 7 1 1 0.50 8(2) 1.60 35.57192 0.42808 10 1 0 7 1 1 0.50 9(1) 1.50 35.16880 0.83120 10 0 0 8 0 1 0.50 10(2) 1.50 35.16880 0.83120 10 0 0 8 0 1 0.50 11(1) 1.90 35.57192 0.42808 10 1 0 7 1 1 0.50 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99939 ( 99.997% of 20) Valence Lewis 15.57253 ( 97.328% of 16) ================== ============================ Total Lewis 35.57192 ( 98.811% of 36) ----------------------------------------------------- Valence non-Lewis 0.40049 ( 1.112% of 36) Rydberg non-Lewis 0.02759 ( 0.077% of 36) ================== ============================ Total non-Lewis 0.42808 ( 1.189% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99596) BD ( 1) H 1 -Cl 3 ( 25.28%) 0.5028* H 1 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0003 0.0000 0.0000 -0.0333 ( 74.72%) 0.8644*Cl 3 s( 28.50%)p 2.50( 71.28%)d 0.01( 0.23%) 0.0000 0.0000 0.5334 -0.0225 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8436 -0.0341 0.0000 0.0000 0.0000 0.0000 0.0474 2. (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 3. (1.99983) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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 5. (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 6. (1.99987) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 3 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. (1.99983) CR ( 2)Cl 3 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 3 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 3 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. (1.99987) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99898) LP ( 1)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 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0000 13. (1.99898) 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 0.0000 0.0000 0.0000 0.9998 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0000 0.0000 14. (1.99390) LP ( 3)Cl 2 s( 71.59%)p 0.40( 28.40%)d 0.00( 0.01%) 0.0000 -0.0002 0.8461 0.0097 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.5328 -0.0111 0.0000 0.0000 0.0000 0.0000 -0.0116 15. (1.59284) LP ( 4)Cl 2 s( 28.44%)p 2.51( 71.40%)d 0.01( 0.16%) 0.0000 0.0000 0.5330 -0.0194 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8446 0.0242 0.0000 0.0000 0.0000 0.0000 0.0394 16. (1.99898) LP ( 1)Cl 3 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 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 0.0000 17. (1.99898) LP ( 2)Cl 3 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 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0154 0.0000 0.0000 18. (1.99390) LP ( 3)Cl 3 s( 71.53%)p 0.40( 28.46%)d 0.00( 0.01%) 0.0000 -0.0002 0.8457 0.0097 -0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.5333 0.0112 0.0000 0.0000 0.0000 0.0000 -0.0116 19. (0.00992) RY*( 1) H 1 s(100.00%)p 0.00( 0.00%) -0.0004 1.0000 0.0000 0.0000 -0.0011 20. (0.00242) RY*( 2) H 1 s( 0.11%)p99.99( 99.89%) 0.0333 0.0011 0.0000 0.0000 0.9994 21. (0.00136) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00136) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 23. (0.00543) RY*( 1)Cl 2 s( 4.90%)p11.79( 57.73%)d 7.63( 37.37%) 0.0000 0.0000 0.0100 0.2119 0.0630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0487 -0.7582 0.0000 0.0000 0.0000 0.0000 -0.6113 24. (0.00034) RY*( 2)Cl 2 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 -0.3235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 0.0000 0.0000 0.0000 25. (0.00034) RY*( 3)Cl 2 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0182 -0.3235 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 0.0000 0.0000 26. (0.00001) RY*( 4)Cl 2 s( 95.10%)p 0.03( 2.97%)d 0.02( 1.93%) 27. (0.00000) RY*( 5)Cl 2 s( 0.00%)p 1.00( 89.53%)d 0.12( 10.47%) 28. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 89.53%)d 0.12( 10.47%) 30. (0.00000) RY*( 8)Cl 2 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.01%) 31. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00001) RY*(10)Cl 2 s( 0.00%)p 1.00( 39.48%)d 1.53( 60.52%) 33. (0.00570) RY*( 1)Cl 3 s( 4.96%)p11.65( 57.74%)d 7.52( 37.30%) 0.0000 0.0000 0.0170 0.2128 0.0633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0598 0.7575 0.0000 0.0000 0.0000 0.0000 -0.6107 34. (0.00034) RY*( 2)Cl 3 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.3235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 0.0000 0.0000 0.0000 35. (0.00034) RY*( 3)Cl 3 s( 0.00%)p 1.00( 10.50%)d 8.53( 89.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0182 0.3235 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 0.0000 0.0000 36. (0.00001) RY*( 4)Cl 3 s( 92.41%)p 0.08( 7.59%)d 0.00( 0.01%) 37. (0.00000) RY*( 5)Cl 3 s( 99.84%)p 0.00( 0.02%)d 0.00( 0.14%) 38. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 89.53%)d 0.12( 10.47%) 40. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 89.53%)d 0.12( 10.47%) 41. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00001) RY*(10)Cl 3 s( 2.77%)p12.61( 34.92%)d22.50( 62.31%) 43. (0.40049) BD*( 1) H 1 -Cl 3 ( 74.72%) 0.8644* H 1 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0003 0.0000 0.0000 -0.0333 ( 25.28%) -0.5028*Cl 3 s( 28.50%)p 2.50( 71.28%)d 0.01( 0.23%) 0.0000 0.0000 0.5334 -0.0225 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.8436 -0.0341 0.0000 0.0000 0.0000 0.0000 0.0474 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 12. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 2)Cl 2 -- -- 90.0 90.0 -- -- -- -- 14. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 4)Cl 2 -- -- 180.0 0.0 -- -- -- -- 16. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 2)Cl 3 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 3)Cl 3 -- -- 180.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 -Cl 3 / 19. RY*( 1) H 1 1.47 1.35 0.040 1. BD ( 1) H 1 -Cl 3 / 43. BD*( 1) H 1 -Cl 3 6.33 1.00 0.079 8. CR ( 2)Cl 3 / 19. RY*( 1) H 1 2.97 10.96 0.161 16. LP ( 1)Cl 3 / 22. RY*( 4) H 1 0.83 2.34 0.039 17. LP ( 2)Cl 3 / 21. RY*( 3) H 1 0.83 2.34 0.039 18. LP ( 3)Cl 3 / 19. RY*( 1) H 1 4.85 1.48 0.076 43. BD*( 1) H 1 -Cl 3 / 19. RY*( 1) H 1 14.21 0.35 0.140 43. BD*( 1) H 1 -Cl 3 / 20. RY*( 2) H 1 1.49 2.70 0.126 43. BD*( 1) H 1 -Cl 3 / 33. RY*( 1)Cl 3 54.19 0.45 0.309 43. BD*( 1) H 1 -Cl 3 / 36. RY*( 4)Cl 3 1.56 0.32 0.045 43. BD*( 1) H 1 -Cl 3 / 42. RY*( 10)Cl 3 2.73 0.87 0.097 from unit 1 to unit 2 1. BD ( 1) H 1 -Cl 3 / 23. RY*( 1)Cl 2 2.62 1.45 0.055 1. BD ( 1) H 1 -Cl 3 / 32. RY*( 10)Cl 2 0.11 1.83 0.013 16. LP ( 1)Cl 3 / 24. RY*( 2)Cl 2 0.11 1.20 0.010 17. LP ( 2)Cl 3 / 25. RY*( 3)Cl 2 0.11 1.20 0.010 18. LP ( 3)Cl 3 / 23. RY*( 1)Cl 2 0.21 1.58 0.016 18. LP ( 3)Cl 3 / 32. RY*( 10)Cl 2 0.05 1.95 0.009 43. BD*( 1) H 1 -Cl 3 / 23. RY*( 1)Cl 2 33.89 0.45 0.246 43. BD*( 1) H 1 -Cl 3 / 26. RY*( 4)Cl 2 1.74 0.34 0.049 43. BD*( 1) H 1 -Cl 3 / 32. RY*( 10)Cl 2 1.21 0.83 0.063 from unit 2 to unit 1 2. CR ( 1)Cl 2 / 19. RY*( 1) H 1 0.33 100.90 0.164 2. CR ( 1)Cl 2 / 43. BD*( 1) H 1 -Cl 3 2.27 100.55 0.477 3. CR ( 2)Cl 2 / 19. RY*( 1) H 1 2.97 10.96 0.161 3. CR ( 2)Cl 2 / 43. BD*( 1) H 1 -Cl 3 15.38 10.61 0.403 6. CR ( 5)Cl 2 / 19. RY*( 1) H 1 0.36 7.80 0.047 6. CR ( 5)Cl 2 / 43. BD*( 1) H 1 -Cl 3 1.26 7.45 0.097 12. LP ( 1)Cl 2 / 22. RY*( 4) H 1 0.83 2.34 0.039 12. LP ( 1)Cl 2 / 34. RY*( 2)Cl 3 0.11 1.20 0.010 13. LP ( 2)Cl 2 / 21. RY*( 3) H 1 0.83 2.34 0.039 13. LP ( 2)Cl 2 / 35. RY*( 3)Cl 3 0.11 1.20 0.010 14. LP ( 3)Cl 2 / 19. RY*( 1) H 1 4.85 1.48 0.076 14. LP ( 3)Cl 2 / 33. RY*( 1)Cl 3 0.20 1.57 0.016 14. LP ( 3)Cl 2 / 42. RY*( 10)Cl 3 0.06 1.99 0.010 14. LP ( 3)Cl 2 / 43. BD*( 1) H 1 -Cl 3 20.14 1.12 0.150 15. LP ( 4)Cl 2 / 19. RY*( 1) H 1 1.03 1.04 0.032 15. LP ( 4)Cl 2 / 20. RY*( 2) H 1 3.06 3.38 0.102 15. LP ( 4)Cl 2 / 33. RY*( 1)Cl 3 5.01 1.13 0.075 15. LP ( 4)Cl 2 / 36. RY*( 4)Cl 3 0.43 1.01 0.021 15. LP ( 4)Cl 2 / 42. RY*( 10)Cl 3 0.37 1.55 0.024 15. LP ( 4)Cl 2 / 43. BD*( 1) H 1 -Cl 3 337.45 0.68 0.429 within unit 2 15. LP ( 4)Cl 2 / 23. RY*( 1)Cl 2 16.23 1.14 0.136 15. LP ( 4)Cl 2 / 26. RY*( 4)Cl 2 0.87 1.02 0.030 15. LP ( 4)Cl 2 / 32. RY*( 10)Cl 2 1.09 1.51 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1) H 1 -Cl 3 1.99596 -0.49081 43(g),23(r),19(g),32(r) 7. CR ( 1)Cl 3 2.00000 -100.04105 8. CR ( 2)Cl 3 1.99983 -10.09531 19(v) 9. CR ( 3)Cl 3 2.00000 -6.93491 10. CR ( 4)Cl 3 2.00000 -6.93491 11. CR ( 5)Cl 3 1.99987 -6.93691 16. LP ( 1)Cl 3 1.99898 -0.08832 22(v),24(r) 17. LP ( 2)Cl 3 1.99898 -0.08832 21(v),25(r) 18. LP ( 3)Cl 3 1.99390 -0.61193 19(v),23(r),32(r) 19. RY*( 1) H 1 0.00992 0.86349 20. RY*( 2) H 1 0.00242 3.20776 21. RY*( 3) H 1 0.00136 2.25191 22. RY*( 4) H 1 0.00136 2.25191 33. RY*( 1)Cl 3 0.00570 0.96025 34. RY*( 2)Cl 3 0.00034 1.11239 35. RY*( 3)Cl 3 0.00034 1.11239 36. RY*( 4)Cl 3 0.00001 0.83427 37. RY*( 5)Cl 3 0.00000 4.33142 38. RY*( 6)Cl 3 0.00000 1.12552 39. RY*( 7)Cl 3 0.00000 0.71310 40. RY*( 8)Cl 3 0.00000 0.71310 41. RY*( 9)Cl 3 0.00000 1.12552 42. RY*( 10)Cl 3 0.00001 1.38197 43. BD*( 1) H 1 -Cl 3 0.40049 0.51076 33(g),23(r),19(g),42(g) 26(r),36(g),20(g),32(r) ------------------------------- Total Lewis 17.98752 ( 97.7080%) Valence non-Lewis 0.40049 ( 2.1754%) Rydberg non-Lewis 0.02146 ( 0.1166%) ------------------------------- Total unit 1 18.40947 (100.0000%) Charge unit 1 -0.40947 Molecular unit 2 (Cl) 2. CR ( 1)Cl 2 2.00000 -100.04105 43(r),19(r) 3. CR ( 2)Cl 2 1.99983 -10.09535 43(r),19(r) 4. CR ( 3)Cl 2 2.00000 -6.93491 5. CR ( 4)Cl 2 2.00000 -6.93491 6. CR ( 5)Cl 2 1.99987 -6.93694 43(r),19(r) 12. LP ( 1)Cl 2 1.99898 -0.08832 22(r),34(r) 13. LP ( 2)Cl 2 1.99898 -0.08832 21(r),35(r) 14. LP ( 3)Cl 2 1.99390 -0.61233 43(r),19(r),33(r),42(r) 15. LP ( 4)Cl 2 1.59284 -0.17187 43(r),23(g),33(r),20(r) 32(g),19(r),26(g),36(r) 42(r) 23. RY*( 1)Cl 2 0.00543 0.96398 24. RY*( 2)Cl 2 0.00034 1.11239 25. RY*( 3)Cl 2 0.00034 1.11239 26. RY*( 4)Cl 2 0.00001 0.85293 27. RY*( 5)Cl 2 0.00000 0.71310 28. RY*( 6)Cl 2 0.00000 1.12552 29. RY*( 7)Cl 2 0.00000 0.71310 30. RY*( 8)Cl 2 0.00000 4.35368 31. RY*( 9)Cl 2 0.00000 1.12552 32. RY*( 10)Cl 2 0.00001 1.34105 ------------------------------- Total Lewis 17.58440 ( 99.9652%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00613 ( 0.0348%) ------------------------------- Total unit 2 17.59053 (100.0000%) Charge unit 2 -0.59053 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 1 0.000000000 0.000000000 0.000000000 2 17 0.175013218 0.000000000 0.000000000 3 17 -0.175013218 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.175013218 RMS 0.082502022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.175013218 RMS 0.123753033 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 R2 A1 A2 R1 0.30863 R2 0.00000 0.30863 A1 0.00000 0.00000 0.00500 A2 0.00000 0.00000 0.00000 0.00500 ITU= 0 Eigenvalues --- 0.00500 0.00500 0.30863 0.30863 RFO step: Lambda=-1.37356471D-01 EMin= 5.00366593D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.541 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.00857864 Iteration 2 RMS(Cart)= 0.00857864 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.78D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43775 0.17501 0.00000 0.21213 0.21213 2.64988 R2 2.43775 0.17501 0.00000 0.21213 0.21213 2.64988 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.175013 0.000450 NO RMS Force 0.123753 0.000300 NO Maximum Displacement 0.212132 0.001800 NO RMS Displacement 0.150000 0.001200 NO Predicted change in Energy=-6.036343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015528 -0.590062 0.000000 2 17 0 1.386727 -0.590062 0.000000 3 17 0 -1.417783 -0.590062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Cl 1.402255 0.000000 3 Cl 1.402255 2.804511 0.000000 Stoichiometry Cl2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.402255 3 17 0 0.000000 0.000000 -1.402255 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 3.6749510 3.6749510 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 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 11 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 43 basis functions, 111 primitive gaussians, 43 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 67.3615727830 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 43 RedAO= T EigKep= 2.50D-02 NBF= 12 1 4 4 1 11 5 5 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 1 11 5 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HCl2-\cd1017_y2_HCl2_optfr.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) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1338031. 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) = -921.080514014 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0026 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 1 0.000000000 0.000000000 0.000000000 2 17 0.076722806 0.000000000 0.000000000 3 17 -0.076722806 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.076722806 RMS 0.036167478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.076722806 RMS 0.054251216 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.15D-02 DEPred=-6.04D-02 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 8.54D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.38599 R2 0.07736 0.38599 A1 0.00000 0.00000 0.00500 A2 0.00000 0.00000 0.00000 0.00500 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.15857864 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.01715729 Iteration 3 RMS(Cart)= 0.01715729 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.58D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64988 0.07672 0.42426 0.00000 0.42426 3.07414 R2 2.64988 0.07672 0.42426 0.00000 0.42426 3.07414 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.076723 0.000450 NO RMS Force 0.054251 0.000300 NO Maximum Displacement 0.424264 0.001800 NO RMS Displacement 0.300000 0.001200 NO Predicted change in Energy=-1.830072D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015528 -0.590062 0.000000 2 17 0 1.611238 -0.590062 0.000000 3 17 0 -1.642294 -0.590062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Cl 1.626766 0.000000 3 Cl 1.626766 3.253533 0.000000 Stoichiometry Cl2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.626766 3 17 0 0.000000 0.000000 -1.626766 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.7305836 2.7305836 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 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 11 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 43 basis functions, 111 primitive gaussians, 43 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 58.0649666498 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 43 RedAO= T EigKep= 2.78D-02 NBF= 12 1 4 4 1 11 5 5 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 1 11 5 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HCl2-\cd1017_y2_HCl2_optfr.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) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1338031. 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) = -921.101116933 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0032 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 1 0.000000000 0.000000000 0.000000000 2 17 -0.011620954 0.000000000 0.000000000 3 17 0.011620954 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011620954 RMS 0.005478170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011620954 RMS 0.008217255 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 A1 A2 R1 0.25843 R2 -0.05020 0.25843 A1 0.00000 0.00000 0.00500 A2 0.00000 0.00000 0.00000 0.00500 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00500 0.20823 0.30863 RFO step: Lambda= 0.00000000D+00 EMin= 5.00366593D-03 Quartic linear search produced a step of -0.22399. Iteration 1 RMS(Cart)= 0.06719591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.03D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.07414 -0.01162 -0.09503 0.00000 -0.09503 2.97911 R2 3.07414 -0.01162 -0.09503 0.00000 -0.09503 2.97911 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011621 0.000450 NO RMS Force 0.008217 0.000300 NO Maximum Displacement 0.095029 0.001800 NO RMS Displacement 0.067196 0.001200 NO Predicted change in Energy=-3.282420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015528 -0.590062 0.000000 2 17 0 1.560951 -0.590062 0.000000 3 17 0 -1.592007 -0.590062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Cl 1.576479 0.000000 3 Cl 1.576479 3.152958 0.000000 Stoichiometry Cl2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.576479 3 17 0 0.000000 0.000000 -1.576479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.9075652 2.9075652 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 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 11 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 43 basis functions, 111 primitive gaussians, 43 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.9171541266 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 43 RedAO= T EigKep= 2.77D-02 NBF= 12 1 4 4 1 11 5 5 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 1 11 5 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HCl2-\cd1017_y2_HCl2_optfr.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) (SGU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1338031. 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) = -921.102245585 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 2 17 0.000266273 0.000000000 0.000000000 3 17 -0.000266273 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266273 RMS 0.000125522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266273 RMS 0.000188283 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.13D-03 DEPred=-3.28D-04 R= 3.44D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 8.4853D-01 4.0318D-01 Trust test= 3.44D+00 RLast= 1.34D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.21686 R2 -0.09177 0.21686 A1 0.00000 0.00000 0.00500 A2 0.00000 0.00000 0.00000 0.00500 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.00500 0.12509 0.30863 RFO step: Lambda= 0.00000000D+00 EMin= 5.00366593D-03 Quartic linear search produced a step of -0.01979. Iteration 1 RMS(Cart)= 0.00132977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.01D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97911 0.00027 0.00188 0.00000 0.00188 2.98099 R2 2.97911 0.00027 0.00188 0.00000 0.00188 2.98099 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000188 0.000300 YES Maximum Displacement 0.001881 0.001800 NO RMS Displacement 0.001330 0.001200 NO Predicted change in Energy=-5.591030D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015528 -0.590062 0.000000 2 17 0 1.561946 -0.590062 0.000000 3 17 0 -1.593002 -0.590062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Cl 1.577474 0.000000 3 Cl 1.577474 3.154948 0.000000 Stoichiometry Cl2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.577474 3 17 0 0.000000 0.000000 -1.577474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.9038979 2.9038979 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 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 11 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 43 basis functions, 111 primitive gaussians, 43 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.8793548894 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 43 RedAO= T EigKep= 2.77D-02 NBF= 12 1 4 4 1 11 5 5 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 1 11 5 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HCl2-\cd1017_y2_HCl2_optfr.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) (SGU) Virtual (SGG) (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1338031. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.102246083 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 2 17 -0.000001013 0.000000000 0.000000000 3 17 0.000001013 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001013 RMS 0.000000477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001013 RMS 0.000000716 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.98D-07 DEPred=-5.59D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 2.66D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.22538 R2 -0.08325 0.22538 A1 0.00000 0.00000 0.00500 A2 0.00000 0.00000 0.00000 0.00500 ITU= 0 1 0 1 0 Eigenvalues --- 0.00500 0.00500 0.14213 0.30863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99621 0.00379 Iteration 1 RMS(Cart)= 0.00000504 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98099 0.00000 -0.00001 0.00000 -0.00001 2.98099 R2 2.98099 0.00000 -0.00001 0.00000 -0.00001 2.98099 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-7.215368D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5775 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5775 -DE/DX = 0.0 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.015528 -0.590062 0.000000 2 17 0 1.561946 -0.590062 0.000000 3 17 0 -1.593002 -0.590062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Cl 1.577474 0.000000 3 Cl 1.577474 3.154948 0.000000 Stoichiometry Cl2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.577474 3 17 0 0.000000 0.000000 -1.577474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.9038979 2.9038979 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.29311-101.29311 -9.20920 -9.20919 -6.96954 Alpha occ. eigenvalues -- -6.96950 -6.96536 -6.96536 -6.96534 -6.96534 Alpha occ. eigenvalues -- -0.58205 -0.54845 -0.22948 -0.09622 -0.09622 Alpha occ. eigenvalues -- -0.08100 -0.08100 -0.08029 Alpha virt. eigenvalues -- 0.28061 0.56651 0.58268 0.61973 0.61973 Alpha virt. eigenvalues -- 0.62616 0.69281 0.69281 0.75988 1.07889 Alpha virt. eigenvalues -- 1.07889 1.09773 1.10372 1.10372 1.11554 Alpha virt. eigenvalues -- 1.11554 1.11555 1.11555 1.23211 1.43416 Alpha virt. eigenvalues -- 2.26483 2.26483 2.74429 4.45008 4.52480 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.29311-101.29311 -9.20920 -9.20919 -6.96954 1 1 H 1S 0.00012 0.00000 0.00000 -0.00110 0.00000 2 2S -0.00004 0.00000 0.00000 0.00484 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00002 -0.00084 0.00000 0.00210 6 2 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00048 7 2S 0.01073 0.01072 0.72284 0.72283 0.00164 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00002 -0.00002 -0.00148 -0.00157 0.70052 11 3S -0.01485 -0.01488 0.05229 0.05241 -0.00025 12 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ 0.00001 0.00002 -0.00069 -0.00020 0.02111 15 4S 0.00106 0.00118 -0.00909 -0.01000 0.00154 16 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 4PZ 0.00003 -0.00007 0.00107 0.00141 -0.00696 19 5XX 0.00536 0.00533 -0.01165 -0.01174 -0.00023 20 5YY 0.00536 0.00533 -0.01165 -0.01174 -0.00023 21 5ZZ 0.00533 0.00535 -0.01142 -0.01176 -0.00068 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 Cl 1S 0.70428 -0.70428 0.20129 -0.20130 0.00048 26 2S 0.01073 -0.01072 -0.72284 0.72283 -0.00164 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00002 -0.00002 -0.00148 0.00157 0.70052 30 3S -0.01485 0.01488 -0.05229 0.05241 0.00025 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ -0.00001 0.00002 -0.00069 0.00020 0.02111 34 4S 0.00106 -0.00118 0.00909 -0.01000 -0.00154 35 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00003 -0.00007 0.00107 -0.00141 -0.00696 38 5XX 0.00536 -0.00533 0.01165 -0.01174 0.00023 39 5YY 0.00536 -0.00533 0.01165 -0.01174 0.00023 40 5ZZ 0.00533 -0.00535 0.01142 -0.01176 0.00068 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 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 -- -6.96950 -6.96536 -6.96536 -6.96534 -6.96534 1 1 H 1S 0.00108 0.00000 0.00000 0.00000 0.00000 2 2S -0.00208 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 -0.00005 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 Cl 1S -0.00047 0.00000 0.00000 0.00000 0.00000 7 2S 0.00178 0.00000 0.00000 0.00000 0.00000 8 2PX 0.00000 0.00000 0.70079 0.70085 0.00000 9 2PY 0.00000 0.70079 0.00000 0.00000 0.70085 10 2PZ 0.70067 0.00000 0.00000 0.00000 0.00000 11 3S -0.00011 0.00000 0.00000 0.00000 0.00000 12 3PX 0.00000 0.00000 0.02010 0.01977 0.00000 13 3PY 0.00000 0.02010 0.00000 0.00000 0.01977 14 3PZ 0.02034 0.00000 0.00000 0.00000 0.00000 15 4S 0.00009 0.00000 0.00000 0.00000 0.00000 16 4PX 0.00000 0.00000 -0.00568 -0.00498 0.00000 17 4PY 0.00000 -0.00568 0.00000 0.00000 -0.00498 18 4PZ -0.00551 0.00000 0.00000 0.00000 0.00000 19 5XX 0.00021 0.00000 0.00000 0.00000 0.00000 20 5YY 0.00021 0.00000 0.00000 0.00000 0.00000 21 5ZZ -0.00020 0.00000 0.00000 0.00000 0.00000 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 -0.00007 -0.00015 0.00000 24 5YZ 0.00000 -0.00007 0.00000 0.00000 -0.00015 25 3 Cl 1S -0.00047 0.00000 0.00000 0.00000 0.00000 26 2S 0.00178 0.00000 0.00000 0.00000 0.00000 27 2PX 0.00000 0.00000 -0.70079 0.70085 0.00000 28 2PY 0.00000 -0.70079 0.00000 0.00000 0.70085 29 2PZ -0.70067 0.00000 0.00000 0.00000 0.00000 30 3S -0.00011 0.00000 0.00000 0.00000 0.00000 31 3PX 0.00000 0.00000 -0.02010 0.01977 0.00000 32 3PY 0.00000 -0.02010 0.00000 0.00000 0.01977 33 3PZ -0.02034 0.00000 0.00000 0.00000 0.00000 34 4S 0.00009 0.00000 0.00000 0.00000 0.00000 35 4PX 0.00000 0.00000 0.00568 -0.00498 0.00000 36 4PY 0.00000 0.00568 0.00000 0.00000 -0.00498 37 4PZ 0.00551 0.00000 0.00000 0.00000 0.00000 38 5XX 0.00021 0.00000 0.00000 0.00000 0.00000 39 5YY 0.00021 0.00000 0.00000 0.00000 0.00000 40 5ZZ -0.00020 0.00000 0.00000 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 -0.00007 0.00015 0.00000 43 5YZ 0.00000 -0.00007 0.00000 0.00000 0.00015 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.58205 -0.54845 -0.22948 -0.09622 -0.09622 1 1 H 1S 0.11671 0.00000 -0.25954 0.00000 0.00000 2 2S 0.07391 0.00000 -0.28471 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.01365 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01365 5 3PZ 0.00000 0.01381 0.00000 0.00000 0.00000 6 2 Cl 1S 0.05671 0.06058 0.01768 0.00000 0.00000 7 2S -0.25726 -0.27570 -0.08273 0.00000 0.00000 8 2PX 0.00000 0.00000 0.00000 -0.19131 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 -0.19131 10 2PZ 0.02122 0.00524 -0.15409 0.00000 0.00000 11 3S 0.50537 0.54256 0.16818 0.00000 0.00000 12 3PX 0.00000 0.00000 0.00000 0.47806 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.47806 14 3PZ -0.05158 -0.01489 0.38120 0.00000 0.00000 15 4S 0.21039 0.25638 0.17012 0.00000 0.00000 16 4PX 0.00000 0.00000 0.00000 0.31681 0.00000 17 4PY 0.00000 0.00000 0.00000 0.00000 0.31681 18 4PZ 0.00131 -0.00364 0.13873 0.00000 0.00000 19 5XX -0.01048 -0.00932 0.00767 0.00000 0.00000 20 5YY -0.01048 -0.00932 0.00767 0.00000 0.00000 21 5ZZ 0.00916 0.00131 -0.03743 0.00000 0.00000 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 -0.00814 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00814 25 3 Cl 1S 0.05671 -0.06058 0.01768 0.00000 0.00000 26 2S -0.25726 0.27570 -0.08273 0.00000 0.00000 27 2PX 0.00000 0.00000 0.00000 -0.19131 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 -0.19131 29 2PZ -0.02122 0.00524 0.15409 0.00000 0.00000 30 3S 0.50537 -0.54256 0.16818 0.00000 0.00000 31 3PX 0.00000 0.00000 0.00000 0.47806 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.47806 33 3PZ 0.05158 -0.01489 -0.38120 0.00000 0.00000 34 4S 0.21039 -0.25638 0.17012 0.00000 0.00000 35 4PX 0.00000 0.00000 0.00000 0.31681 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.31681 37 4PZ -0.00131 -0.00364 -0.13873 0.00000 0.00000 38 5XX -0.01048 0.00932 0.00767 0.00000 0.00000 39 5YY -0.01048 0.00932 0.00767 0.00000 0.00000 40 5ZZ 0.00916 -0.00131 -0.03743 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00814 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00814 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--O (SGG)--V (SGG)--V Eigenvalues -- -0.08100 -0.08100 -0.08029 0.28061 0.56651 1 1 H 1S 0.00000 0.00000 0.00000 0.34510 -0.19103 2 2S 0.00000 0.00000 0.00000 1.82970 -1.39327 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.02752 0.00000 0.00000 6 2 Cl 1S 0.00000 0.00000 -0.00141 -0.02254 -0.04472 7 2S 0.00000 0.00000 0.00417 0.10360 0.03453 8 2PX -0.19850 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 -0.19850 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.00000 -0.20671 -0.11117 -0.06174 11 3S 0.00000 0.00000 -0.01714 -0.24303 -0.93751 12 3PX 0.50065 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.50065 0.00000 0.00000 0.00000 14 3PZ 0.00000 0.00000 0.52590 0.27697 0.26315 15 4S 0.00000 0.00000 0.00476 -0.54761 1.67841 16 4PX 0.31448 0.00000 0.00000 0.00000 0.00000 17 4PY 0.00000 0.31448 0.00000 0.00000 0.00000 18 4PZ 0.00000 0.00000 0.32324 0.80680 -0.79155 19 5XX 0.00000 0.00000 0.00134 -0.04229 -0.02666 20 5YY 0.00000 0.00000 0.00134 -0.04229 -0.02666 21 5ZZ 0.00000 0.00000 -0.01367 0.11083 -0.21174 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ -0.00283 0.00000 0.00000 0.00000 0.00000 24 5YZ 0.00000 -0.00283 0.00000 0.00000 0.00000 25 3 Cl 1S 0.00000 0.00000 0.00141 -0.02254 -0.04472 26 2S 0.00000 0.00000 -0.00417 0.10360 0.03453 27 2PX 0.19850 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.19850 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 -0.20671 0.11117 0.06174 30 3S 0.00000 0.00000 0.01714 -0.24303 -0.93751 31 3PX -0.50065 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 -0.50065 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.52590 -0.27697 -0.26315 34 4S 0.00000 0.00000 -0.00476 -0.54761 1.67841 35 4PX -0.31448 0.00000 0.00000 0.00000 0.00000 36 4PY 0.00000 -0.31448 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 0.32324 -0.80680 0.79155 38 5XX 0.00000 0.00000 -0.00134 -0.04229 -0.02666 39 5YY 0.00000 0.00000 -0.00134 -0.04229 -0.02666 40 5ZZ 0.00000 0.00000 0.01367 0.11083 -0.21174 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ -0.00283 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 -0.00283 0.00000 0.00000 0.00000 21 22 23 24 25 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.58268 0.61973 0.61973 0.62616 0.69281 1 1 H 1S 0.00000 0.00000 0.00000 -0.15276 0.00000 2 2S 0.00000 0.00000 0.00000 0.72004 0.00000 3 3PX 0.00000 -0.01576 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 -0.01576 0.00000 0.00000 5 3PZ 0.01274 0.00000 0.00000 0.00000 0.00000 6 2 Cl 1S -0.04457 0.00000 0.00000 -0.01710 0.00000 7 2S 0.07110 0.00000 0.00000 0.03026 0.00000 8 2PX 0.00000 -0.22119 0.00000 0.00000 0.21904 9 2PY 0.00000 0.00000 -0.22119 0.00000 0.00000 10 2PZ 0.12049 0.00000 0.00000 0.21680 0.00000 11 3S -0.85071 0.00000 0.00000 -0.32087 0.00000 12 3PX 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 34 4S 0.00000 0.00001 0.00000 0.00000 0.00006 35 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00001 0.00024 0.00000 0.00000 0.00045 38 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 39 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3S 1.16854 12 3PX 0.00000 0.95997 13 3PY 0.00000 0.00000 0.95997 14 3PZ 0.00000 0.00000 0.00000 0.85126 15 4S 0.45079 0.00000 0.00000 0.00000 0.27828 16 4PX 0.00000 0.38544 0.00000 0.00000 0.00000 17 4PY 0.00000 0.00000 0.38544 0.00000 0.00000 18 4PZ 0.00000 0.00000 0.00000 0.27795 0.00000 19 5XX -0.01520 0.00000 0.00000 0.00000 -0.00371 20 5YY -0.01520 0.00000 0.00000 0.00000 -0.00371 21 5ZZ -0.00303 0.00000 0.00000 0.00000 -0.00479 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2S 0.00000 0.00000 0.00000 0.00000 0.00001 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00006 30 3S -0.00001 0.00000 0.00000 -0.00019 -0.00016 31 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 33 3PZ -0.00019 0.00000 0.00000 -0.00116 -0.00324 34 4S -0.00016 0.00000 0.00000 -0.00324 0.00118 35 4PX 0.00000 -0.00016 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 -0.00016 0.00000 0.00000 37 4PZ -0.00408 0.00000 0.00000 -0.02041 -0.00831 38 5XX 0.00000 0.00000 0.00000 0.00000 0.00003 39 5YY 0.00000 0.00000 0.00000 0.00000 0.00003 40 5ZZ 0.00000 0.00000 0.00000 0.00003 -0.00021 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4PX 0.39865 17 4PY 0.00000 0.39865 18 4PZ 0.00000 0.00000 0.24765 19 5XX 0.00000 0.00000 0.00000 0.00118 20 5YY 0.00000 0.00000 0.00000 0.00039 0.00118 21 5ZZ 0.00000 0.00000 0.00000 -0.00006 -0.00006 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 26 2S 0.00000 0.00000 0.00024 0.00000 0.00000 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00045 0.00000 0.00000 30 3S 0.00000 0.00000 -0.00408 0.00000 0.00000 31 3PX -0.00016 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 -0.00016 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 -0.02041 0.00000 0.00000 34 4S 0.00000 0.00000 -0.00831 0.00003 0.00003 35 4PX 0.00023 0.00000 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00023 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.05500 -0.00004 -0.00004 38 5XX 0.00000 0.00000 -0.00004 0.00000 0.00000 39 5YY 0.00000 0.00000 -0.00004 0.00000 0.00000 40 5ZZ 0.00000 0.00000 0.00011 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00004 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00004 0.00000 0.00000 0.00000 21 22 23 24 25 21 5ZZ 0.00400 22 5XY 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00015 24 5YZ 0.00000 0.00000 0.00000 0.00015 25 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16051 26 2S 0.00000 0.00000 0.00000 0.00000 -0.16495 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S 0.00000 0.00000 0.00000 0.00000 0.00050 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 34 4S -0.00021 0.00000 0.00000 0.00000 0.00244 35 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00004 0.00000 37 4PZ 0.00011 0.00000 0.00000 0.00000 0.00000 38 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 39 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 40 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 2.38853 27 2PX 0.00000 2.11660 28 2PY 0.00000 0.00000 2.11660 29 2PZ 0.00000 0.00000 0.00000 2.09724 30 3S -0.14656 0.00000 0.00000 0.00000 1.16854 31 3PX 0.00000 -0.10603 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 -0.10603 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 -0.09084 0.00000 34 4S -0.07804 0.00000 0.00000 0.00000 0.45079 35 4PX 0.00000 -0.01863 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 -0.01863 0.00000 0.00000 37 4PZ 0.00000 0.00000 0.00000 -0.01384 0.00000 38 5XX -0.00373 0.00000 0.00000 0.00000 -0.01520 39 5YY -0.00373 0.00000 0.00000 0.00000 -0.01520 40 5ZZ -0.00501 0.00000 0.00000 0.00000 -0.00303 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PX 0.95997 32 3PY 0.00000 0.95997 33 3PZ 0.00000 0.00000 0.85126 34 4S 0.00000 0.00000 0.00000 0.27828 35 4PX 0.38544 0.00000 0.00000 0.00000 0.39865 36 4PY 0.00000 0.38544 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 0.27795 0.00000 0.00000 38 5XX 0.00000 0.00000 0.00000 -0.00371 0.00000 39 5YY 0.00000 0.00000 0.00000 -0.00371 0.00000 40 5ZZ 0.00000 0.00000 0.00000 -0.00479 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.39865 37 4PZ 0.00000 0.24765 38 5XX 0.00000 0.00000 0.00118 39 5YY 0.00000 0.00000 0.00039 0.00118 40 5ZZ 0.00000 0.00000 -0.00006 -0.00006 0.00400 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 41 5XY 0.00000 42 5XZ 0.00000 0.00015 43 5YZ 0.00000 0.00000 0.00015 Gross orbital populations: 1 1 1 H 1S 0.39406 2 2S 0.42901 3 3PX 0.00326 4 3PY 0.00326 5 3PZ 0.02256 6 2 Cl 1S 1.99865 7 2S 1.98780 8 2PX 1.99194 9 2PY 1.99194 10 2PZ 1.99029 11 3S 1.43350 12 3PX 1.23974 13 3PY 1.23974 14 3PZ 1.11718 15 4S 0.58948 16 4PX 0.76649 17 4PY 0.76649 18 4PZ 0.50393 19 5XX -0.02242 20 5YY -0.02242 21 5ZZ 0.00119 22 5XY 0.00000 23 5XZ 0.00020 24 5YZ 0.00020 25 3 Cl 1S 1.99865 26 2S 1.98780 27 2PX 1.99194 28 2PY 1.99194 29 2PZ 1.99029 30 3S 1.43350 31 3PX 1.23974 32 3PY 1.23974 33 3PZ 1.11718 34 4S 0.58948 35 4PX 0.76649 36 4PY 0.76649 37 4PZ 0.50393 38 5XX -0.02242 39 5YY -0.02242 40 5ZZ 0.00119 41 5XY 0.00000 42 5XZ 0.00020 43 5YZ 0.00020 Condensed to atoms (all electrons): 1 2 3 1 H 0.555003 0.148577 0.148577 2 Cl 0.148577 17.551831 -0.126486 3 Cl 0.148577 -0.126486 17.551831 Mulliken charges: 1 1 H 0.147843 2 Cl -0.573922 3 Cl -0.573922 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.426078 3 Cl -0.573922 Electronic spatial extent (au): = 378.7122 Charge= -1.0000 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= -29.5752 YY= -29.5752 ZZ= -43.8485 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7578 YY= 4.7578 ZZ= -9.5156 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= -34.8836 YYYY= -34.8836 ZZZZ= -480.0601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6279 XXZZ= -83.9117 YYZZ= -83.9117 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.987935488938D+01 E-N=-2.318355931494D+03 KE= 9.182714579235D+02 Symmetry AG KE= 3.672277845695D+02 Symmetry B1G KE= 3.660369915474D-37 Symmetry B2G KE= 4.559278413522D+01 Symmetry B3G KE= 4.559278413522D+01 Symmetry AU KE= 3.093714300278D-36 Symmetry B1U KE= 3.692992021654D+02 Symmetry B2U KE= 4.527945145908D+01 Symmetry B3U KE= 4.527945145908D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -101.293114 136.907156 2 (SGU)--O -101.293114 136.907230 3 (SGU)--O -9.209204 21.548712 4 (SGG)--O -9.209186 21.549293 5 (SGU)--O -6.969537 20.540104 6 (SGG)--O -6.969498 20.547237 7 (PIG)--O -6.965355 20.553114 8 (PIG)--O -6.965355 20.553114 9 (PIU)--O -6.965338 20.556001 10 (PIU)--O -6.965338 20.556001 11 (SGG)--O -0.582054 2.826083 12 (SGU)--O -0.548450 3.208133 13 (SGG)--O -0.229480 1.784123 14 (PIU)--O -0.096219 2.083725 15 (PIU)--O -0.096219 2.083725 16 (PIG)--O -0.080999 2.243278 17 (PIG)--O -0.080999 2.243278 18 (SGU)--O -0.080288 2.445422 19 (SGG)--V 0.280607 1.840668 20 (SGG)--V 0.566509 1.969120 21 (SGU)--V 0.582680 2.467930 22 (PIU)--V 0.619732 2.860856 23 (PIU)--V 0.619732 2.860856 24 (SGG)--V 0.626163 3.010003 25 (PIG)--V 0.692807 2.864478 26 (PIG)--V 0.692807 2.864478 27 (SGU)--V 0.759878 2.337829 28 (PIU)--V 1.078887 2.563036 29 (PIU)--V 1.078887 2.563036 30 (SGU)--V 1.097728 2.886093 31 (PIG)--V 1.103717 2.631259 32 (PIG)--V 1.103717 2.631259 33 (DLTG)--V 1.115540 2.624984 34 (DLTG)--V 1.115542 2.624984 35 (DLTU)--V 1.115549 2.625016 36 (DLTU)--V 1.115551 2.625016 37 (SGG)--V 1.232114 2.358851 38 (SGG)--V 1.434160 2.702498 39 (PIU)--V 2.264834 2.901021 40 (PIU)--V 2.264834 2.901021 41 (SGU)--V 2.744285 4.127964 42 (SGG)--V 4.450083 15.049222 43 (SGU)--V 4.524796 14.783378 Total kinetic energy from orbitals= 9.182714579235D+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: cd1017_y2_HCl2_optfr Storage needed: 5839 in NPA, 7553 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.74410 0.07047 2 H 1 S Ryd( 2S) 0.00389 0.99930 3 H 1 px Ryd( 2p) 0.00037 2.21980 4 H 1 py Ryd( 2p) 0.00037 2.21980 5 H 1 pz Ryd( 2p) 0.00185 2.56411 6 Cl 2 S Cor( 1S) 2.00000 -100.35077 7 Cl 2 S Cor( 2S) 1.99991 -9.89504 8 Cl 2 S Val( 3S) 1.92927 -0.76222 9 Cl 2 S Ryd( 4S) 0.00035 0.75828 10 Cl 2 S Ryd( 5S) 0.00000 4.45698 11 Cl 2 px Cor( 2p) 2.00000 -6.96053 12 Cl 2 px Val( 3p) 1.99945 -0.09309 13 Cl 2 px Ryd( 4p) 0.00021 0.66050 14 Cl 2 py Cor( 2p) 2.00000 -6.96053 15 Cl 2 py Val( 3p) 1.99945 -0.09309 16 Cl 2 py Ryd( 4p) 0.00021 0.66050 17 Cl 2 pz Cor( 2p) 1.99994 -6.96393 18 Cl 2 pz Val( 3p) 1.69031 -0.07551 19 Cl 2 pz Ryd( 4p) 0.00172 0.71985 20 Cl 2 dxy Ryd( 3d) 0.00000 1.11554 21 Cl 2 dxz Ryd( 3d) 0.00016 1.10926 22 Cl 2 dyz Ryd( 3d) 0.00016 1.10926 23 Cl 2 dx2y2 Ryd( 3d) 0.00000 1.11555 24 Cl 2 dz2 Ryd( 3d) 0.00358 1.25296 25 Cl 3 S Cor( 1S) 2.00000 -100.35077 26 Cl 3 S Cor( 2S) 1.99991 -9.89504 27 Cl 3 S Val( 3S) 1.92927 -0.76222 28 Cl 3 S Ryd( 4S) 0.00035 0.75828 29 Cl 3 S Ryd( 5S) 0.00000 4.45698 30 Cl 3 px Cor( 2p) 2.00000 -6.96053 31 Cl 3 px Val( 3p) 1.99945 -0.09309 32 Cl 3 px Ryd( 4p) 0.00021 0.66050 33 Cl 3 py Cor( 2p) 2.00000 -6.96053 34 Cl 3 py Val( 3p) 1.99945 -0.09309 35 Cl 3 py Ryd( 4p) 0.00021 0.66050 36 Cl 3 pz Cor( 2p) 1.99994 -6.96393 37 Cl 3 pz Val( 3p) 1.69031 -0.07551 38 Cl 3 pz Ryd( 4p) 0.00172 0.71985 39 Cl 3 dxy Ryd( 3d) 0.00000 1.11554 40 Cl 3 dxz Ryd( 3d) 0.00016 1.10926 41 Cl 3 dyz Ryd( 3d) 0.00016 1.10926 42 Cl 3 dx2y2 Ryd( 3d) 0.00000 1.11555 43 Cl 3 dz2 Ryd( 3d) 0.00358 1.25296 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.24942 0.00000 0.74410 0.00648 0.75058 Cl 2 -0.62471 9.99986 7.61848 0.00638 17.62471 Cl 3 -0.62471 9.99986 7.61848 0.00638 17.62471 ======================================================================= * Total * -1.00000 19.99971 15.98106 0.01923 36.00000 Natural Population -------------------------------------------------------- Core 19.99971 ( 99.9986% of 20) Valence 15.98106 ( 99.8816% of 16) Natural Minimal Basis 35.98077 ( 99.9466% of 36) Natural Rydberg Basis 0.01923 ( 0.0534% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.74) Cl 2 [core]3S( 1.93)3p( 5.69) Cl 3 [core]3S( 1.93)3p( 5.69) 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 35.61766 0.38234 10 1 0 7 1 1 0.47 2(2) 1.90 35.61766 0.38234 10 1 0 7 1 1 0.47 3(1) 1.80 35.61766 0.38234 10 1 0 7 1 1 0.47 4(2) 1.80 35.61766 0.38234 10 1 0 7 1 1 0.47 5(1) 1.70 35.61766 0.38234 10 1 0 7 1 1 0.47 6(2) 1.70 35.61766 0.38234 10 1 0 7 1 1 0.47 7(1) 1.60 35.24470 0.75530 10 0 0 8 0 1 0.47 8(2) 1.60 35.24470 0.75530 10 0 0 8 0 1 0.47 9(1) 1.50 35.24470 0.75530 10 0 0 8 0 1 0.47 10(2) 1.50 35.24470 0.75530 10 0 0 8 0 1 0.47 11(1) 1.90 35.61766 0.38234 10 1 0 7 1 1 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99971 ( 99.999% of 20) Valence Lewis 15.61795 ( 97.612% of 16) ================== ============================ Total Lewis 35.61766 ( 98.938% of 36) ----------------------------------------------------- Valence non-Lewis 0.36991 ( 1.028% of 36) Rydberg non-Lewis 0.01244 ( 0.035% of 36) ================== ============================ Total non-Lewis 0.38234 ( 1.062% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99818) BD ( 1) H 1 -Cl 2 ( 22.91%) 0.4787* H 1 s( 99.85%)p 0.00( 0.15%) -0.9992 -0.0001 0.0000 0.0000 -0.0391 ( 77.09%) 0.8780*Cl 2 s( 18.35%)p 4.44( 81.45%)d 0.01( 0.20%) 0.0000 0.0000 -0.4282 0.0124 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9021 -0.0246 0.0000 0.0000 0.0000 0.0000 -0.0448 2. (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 3. (1.99991) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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 5. (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 6. (1.99994) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 3 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. (1.99991) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 3 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 3 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. (1.99994) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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. (1.99971) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0000 13. (1.99971) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 14. (1.99784) LP ( 3)Cl 2 s( 81.64%)p 0.22( 18.35%)d 0.00( 0.00%) 0.0000 -0.0001 0.9036 0.0040 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4284 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0060 15. (1.99971) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 0.0000 16. (1.99971) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 17. (1.99784) LP ( 3)Cl 3 s( 81.66%)p 0.22( 18.34%)d 0.00( 0.00%) 0.0000 -0.0001 0.9037 0.0040 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4282 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0060 18. (1.62522) LP ( 4)Cl 3 s( 18.34%)p 4.44( 81.51%)d 0.01( 0.16%) 0.0000 0.0000 0.4281 -0.0104 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9026 -0.0191 0.0000 0.0000 0.0000 0.0000 0.0397 19. (0.00389) RY*( 1) H 1 s(100.00%)p 0.00( 0.00%) -0.0002 1.0000 0.0000 0.0000 0.0023 20. (0.00299) RY*( 2) H 1 s( 0.15%)p99.99( 99.85%) 0.0391 0.0023 0.0000 0.0000 -0.9992 21. (0.00037) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00037) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 23. (0.00225) RY*( 1)Cl 2 s( 6.57%)p 7.54( 49.58%)d 6.67( 43.84%) 0.0000 0.0000 0.0135 0.2538 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0492 -0.7024 0.0000 0.0000 0.0000 0.0000 -0.6621 24. (0.00010) RY*( 2)Cl 2 s( 0.00%)p 1.00( 70.18%)d 0.42( 29.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5461 0.0000 0.0000 25. (0.00010) RY*( 3)Cl 2 s( 0.00%)p 1.00( 70.18%)d 0.42( 29.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5461 0.0000 0.0000 0.0000 26. (0.00000) RY*( 4)Cl 2 s( 99.89%)p 0.00( 0.06%)d 0.00( 0.05%) 27. (0.00000) RY*( 5)Cl 2 s( 88.42%)p 0.13( 11.58%)d 0.00( 0.00%) 28. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 29.83%)d 2.35( 70.17%) 30. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 29.83%)d 2.35( 70.17%) 31. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00001) RY*(10)Cl 2 s( 5.11%)p 7.62( 38.98%)d10.93( 55.90%) 33. (0.00215) RY*( 1)Cl 3 s( 6.54%)p 7.57( 49.52%)d 6.71( 43.93%) 0.0000 0.0000 0.0101 0.2534 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0421 0.7025 0.0000 0.0000 0.0000 0.0000 -0.6628 34. (0.00010) RY*( 2)Cl 3 s( 0.00%)p 1.00( 70.18%)d 0.42( 29.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5461 0.0000 0.0000 0.0000 35. (0.00010) RY*( 3)Cl 3 s( 0.00%)p 1.00( 70.18%)d 0.42( 29.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.5461 0.0000 0.0000 36. (0.00000) RY*( 4)Cl 3 s( 93.56%)p 0.04( 3.41%)d 0.03( 3.04%) 37. (0.00000) RY*( 5)Cl 3 s( 99.90%)p 0.00( 0.06%)d 0.00( 0.05%) 38. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 29.83%)d 2.35( 70.17%) 40. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 29.83%)d 2.35( 70.17%) 41. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00001) RY*(10)Cl 3 s( 0.00%)p 1.00( 47.17%)d 1.12( 52.82%) 43. (0.36991) BD*( 1) H 1 -Cl 2 ( 77.09%) 0.8780* H 1 s( 99.85%)p 0.00( 0.15%) -0.9992 -0.0001 0.0000 0.0000 -0.0391 ( 22.91%) -0.4787*Cl 2 s( 18.35%)p 4.44( 81.45%)d 0.01( 0.20%) 0.0000 0.0000 -0.4282 0.0124 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9021 -0.0246 0.0000 0.0000 0.0000 0.0000 -0.0448 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 12. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 2)Cl 2 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 2)Cl 3 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Cl 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 -Cl 2 / 43. BD*( 1) H 1 -Cl 2 3.08 0.59 0.042 3. CR ( 2)Cl 2 / 19. RY*( 1) H 1 1.29 10.89 0.106 14. LP ( 3)Cl 2 / 19. RY*( 1) H 1 2.35 1.66 0.056 43. BD*( 1) H 1 -Cl 2 / 19. RY*( 1) H 1 3.17 0.75 0.101 43. BD*( 1) H 1 -Cl 2 / 20. RY*( 2) H 1 1.29 2.32 0.113 43. BD*( 1) H 1 -Cl 2 / 23. RY*( 1)Cl 2 8.72 0.57 0.146 from unit 1 to unit 2 1. BD ( 1) H 1 -Cl 2 / 33. RY*( 1)Cl 3 1.03 1.16 0.031 43. BD*( 1) H 1 -Cl 2 / 33. RY*( 1)Cl 3 4.46 0.57 0.104 43. BD*( 1) H 1 -Cl 2 / 42. RY*( 10)Cl 3 0.06 0.89 0.015 from unit 2 to unit 1 7. CR ( 1)Cl 3 / 19. RY*( 1) H 1 0.13 101.35 0.102 7. CR ( 1)Cl 3 / 43. BD*( 1) H 1 -Cl 2 1.17 100.60 0.340 8. CR ( 2)Cl 3 / 19. RY*( 1) H 1 1.29 10.89 0.106 8. CR ( 2)Cl 3 / 43. BD*( 1) H 1 -Cl 2 8.21 10.14 0.285 11. CR ( 5)Cl 3 / 19. RY*( 1) H 1 0.19 7.96 0.035 11. CR ( 5)Cl 3 / 43. BD*( 1) H 1 -Cl 2 0.82 7.21 0.076 15. LP ( 1)Cl 3 / 22. RY*( 4) H 1 0.24 2.31 0.021 16. LP ( 2)Cl 3 / 21. RY*( 3) H 1 0.24 2.31 0.021 17. LP ( 3)Cl 3 / 19. RY*( 1) H 1 2.35 1.66 0.056 17. LP ( 3)Cl 3 / 43. BD*( 1) H 1 -Cl 2 15.39 0.90 0.116 18. LP ( 4)Cl 3 / 19. RY*( 1) H 1 0.76 1.17 0.030 18. LP ( 4)Cl 3 / 20. RY*( 2) H 1 2.17 2.74 0.076 18. LP ( 4)Cl 3 / 23. RY*( 1)Cl 2 0.55 0.99 0.023 18. LP ( 4)Cl 3 / 43. BD*( 1) H 1 -Cl 2 183.28 0.42 0.248 within unit 2 18. LP ( 4)Cl 3 / 33. RY*( 1)Cl 3 3.99 0.99 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1) H 1 -Cl 2 1.99818 -0.34450 43(g),33(r) 2. CR ( 1)Cl 2 2.00000 -100.35077 3. CR ( 2)Cl 2 1.99991 -9.89528 19(v) 4. CR ( 3)Cl 2 2.00000 -6.96053 5. CR ( 4)Cl 2 2.00000 -6.96053 6. CR ( 5)Cl 2 1.99994 -6.96391 12. LP ( 1)Cl 2 1.99971 -0.09318 13. LP ( 2)Cl 2 1.99971 -0.09318 14. LP ( 3)Cl 2 1.99784 -0.65869 19(v) 19. RY*( 1) H 1 0.00389 0.99928 20. RY*( 2) H 1 0.00299 2.56030 21. RY*( 3) H 1 0.00037 2.21980 22. RY*( 4) H 1 0.00037 2.21980 23. RY*( 1)Cl 2 0.00225 0.81444 24. RY*( 2)Cl 2 0.00010 0.80348 25. RY*( 3)Cl 2 0.00010 0.80348 26. RY*( 4)Cl 2 0.00000 4.45964 27. RY*( 5)Cl 2 0.00000 0.67522 28. RY*( 6)Cl 2 0.00000 1.11554 29. RY*( 7)Cl 2 0.00000 0.96637 30. RY*( 8)Cl 2 0.00000 0.96637 31. RY*( 9)Cl 2 0.00000 1.11555 32. RY*( 10)Cl 2 0.00001 1.23412 43. BD*( 1) H 1 -Cl 2 0.36991 0.24463 23(g),33(r),19(g),20(g) 42(r) ------------------------------- Total Lewis 17.99531 ( 97.9321%) Valence non-Lewis 0.36991 ( 2.0131%) Rydberg non-Lewis 0.01008 ( 0.0548%) ------------------------------- Total unit 1 18.37529 (100.0000%) Charge unit 1 -0.37529 Molecular unit 2 (Cl) 7. CR ( 1)Cl 3 2.00000 -100.35077 43(r),19(r) 8. CR ( 2)Cl 3 1.99991 -9.89529 43(r),19(r) 9. CR ( 3)Cl 3 2.00000 -6.96053 10. CR ( 4)Cl 3 2.00000 -6.96053 11. CR ( 5)Cl 3 1.99994 -6.96392 43(r),19(r) 15. LP ( 1)Cl 3 1.99971 -0.09318 22(r) 16. LP ( 2)Cl 3 1.99971 -0.09318 21(r) 17. LP ( 3)Cl 3 1.99784 -0.65879 43(r),19(r) 18. LP ( 4)Cl 3 1.62522 -0.17508 43(r),33(g),20(r),19(r) 23(r) 33. RY*( 1)Cl 3 0.00215 0.81564 34. RY*( 2)Cl 3 0.00010 0.80348 35. RY*( 3)Cl 3 0.00010 0.80348 36. RY*( 4)Cl 3 0.00000 0.77130 37. RY*( 5)Cl 3 0.00000 4.45963 38. RY*( 6)Cl 3 0.00000 1.11554 39. RY*( 7)Cl 3 0.00000 0.96637 40. RY*( 8)Cl 3 0.00000 0.96637 41. RY*( 9)Cl 3 0.00000 1.11555 42. RY*( 10)Cl 3 0.00001 1.13787 ------------------------------- Total Lewis 17.62235 ( 99.9866%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00236 ( 0.0134%) ------------------------------- Total unit 2 17.62471 (100.0000%) Charge unit 2 -0.62471 1|1| IMPERIAL COLLEGE-SKCH-135-040|FOpt|RB3LYP|6-31G(d,p)|Cl2H1(1-)|CD 1017|02-May-2019|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=co nnectivity||cd1017_y2_HCl2_optfr||-1,1|H,-0.01552795,-0.5900621,0.|Cl, 1.5619461545,-0.5900621,0.|Cl,-1.5930020545,-0.5900621,0.||Version=EM6 4W-G09RevD.01|State=1-SGG|HF=-921.1022461|RMSD=4.163e-009|RMSF=4.774e- 007|Dipole=0.,0.,0.|Quadrupole=-7.0746016,3.5373008,3.5373008,0.,0.,0. |PG=D*H [O(H1),C*(Cl1.Cl1)]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 18:35:09 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HCl2-\cd1017_y2_HCl2_optfr.chk" -------------------- cd1017_y2_HCl2_optfr -------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.01552795,-0.5900621,0. Cl,0,1.5619461545,-0.5900621,0. Cl,0,-1.5930020545,-0.5900621,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5775 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5775 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-3,-2) 180.0 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 1 0 -0.015528 -0.590062 0.000000 2 17 0 1.561946 -0.590062 0.000000 3 17 0 -1.593002 -0.590062 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 H 0.000000 2 Cl 1.577474 0.000000 3 Cl 1.577474 3.154948 0.000000 Stoichiometry Cl2H(1-) Framework group D*H[O(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 1 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.577474 3 17 0 0.000000 0.000000 -1.577474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2.9038979 2.9038979 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 12 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 11 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 43 basis functions, 111 primitive gaussians, 43 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 59.8793548894 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 43 RedAO= T EigKep= 2.77D-02 NBF= 12 1 4 4 1 11 5 5 NBsUse= 43 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 4 4 1 11 5 5 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\year 2 comp\MiniPro\HCl2-\cd1017_y2_HCl2_optfr.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) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1338031. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -921.102246083 A.U. after 1 cycles NFock= 1 Conv=0.32D-09 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 43 NBasis= 43 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 43 NOA= 18 NOB= 18 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1313017. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.00D-15 1.11D-08 XBig12= 3.81D+01 6.03D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.00D-15 1.11D-08 XBig12= 3.58D+00 8.55D-01. 9 vectors produced by pass 2 Test12= 5.00D-15 1.11D-08 XBig12= 8.09D-03 3.64D-02. 9 vectors produced by pass 3 Test12= 5.00D-15 1.11D-08 XBig12= 2.28D-05 2.11D-03. 9 vectors produced by pass 4 Test12= 5.00D-15 1.11D-08 XBig12= 7.23D-08 1.28D-04. 7 vectors produced by pass 5 Test12= 5.00D-15 1.11D-08 XBig12= 1.55D-10 5.72D-06. 2 vectors produced by pass 6 Test12= 5.00D-15 1.11D-08 XBig12= 1.31D-13 1.66D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 54 with 9 vectors. Isotropic polarizability for W= 0.000000 24.09 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 (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (SGU) Virtual (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.29311-101.29311 -9.20920 -9.20919 -6.96954 Alpha occ. eigenvalues -- -6.96950 -6.96536 -6.96536 -6.96534 -6.96534 Alpha occ. eigenvalues -- -0.58205 -0.54845 -0.22948 -0.09622 -0.09622 Alpha occ. eigenvalues -- -0.08100 -0.08100 -0.08029 Alpha virt. eigenvalues -- 0.28061 0.56651 0.58268 0.61973 0.61973 Alpha virt. eigenvalues -- 0.62616 0.69281 0.69281 0.75988 1.07889 Alpha virt. eigenvalues -- 1.07889 1.09773 1.10372 1.10372 1.11554 Alpha virt. eigenvalues -- 1.11554 1.11555 1.11555 1.23211 1.43416 Alpha virt. eigenvalues -- 2.26483 2.26483 2.74429 4.45008 4.52480 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.29311-101.29311 -9.20920 -9.20919 -6.96954 1 1 H 1S 0.00012 0.00000 0.00000 -0.00110 0.00000 2 2S -0.00004 0.00000 0.00000 0.00484 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00002 -0.00084 0.00000 0.00210 6 2 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00048 7 2S 0.01073 0.01072 0.72284 0.72283 0.00164 8 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 2PZ -0.00002 -0.00002 -0.00148 -0.00157 0.70052 11 3S -0.01485 -0.01488 0.05229 0.05241 -0.00025 12 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PZ 0.00001 0.00002 -0.00069 -0.00020 0.02111 15 4S 0.00106 0.00118 -0.00909 -0.01000 0.00154 16 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 4PZ 0.00003 -0.00007 0.00107 0.00141 -0.00696 19 5XX 0.00536 0.00533 -0.01165 -0.01174 -0.00023 20 5YY 0.00536 0.00533 -0.01165 -0.01174 -0.00023 21 5ZZ 0.00533 0.00535 -0.01142 -0.01176 -0.00068 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 Cl 1S 0.70428 -0.70428 0.20129 -0.20130 0.00048 26 2S 0.01073 -0.01072 -0.72284 0.72283 -0.00164 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00002 -0.00002 -0.00148 0.00157 0.70052 30 3S -0.01485 0.01488 -0.05229 0.05241 0.00025 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ -0.00001 0.00002 -0.00069 0.00020 0.02111 34 4S 0.00106 -0.00118 0.00909 -0.01000 -0.00154 35 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00003 -0.00007 0.00107 -0.00141 -0.00696 38 5XX 0.00536 -0.00533 0.01165 -0.01174 0.00023 39 5YY 0.00536 -0.00533 0.01165 -0.01174 0.00023 40 5ZZ 0.00533 -0.00535 0.01142 -0.01176 0.00068 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 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 -- -6.96950 -6.96536 -6.96536 -6.96534 -6.96534 1 1 H 1S 0.00108 0.00000 0.00000 0.00000 0.00000 2 2S -0.00208 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.00000 -0.00005 4 3PY 0.00000 0.00000 0.00000 -0.00005 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 Cl 1S -0.00047 0.00000 0.00000 0.00000 0.00000 7 2S 0.00178 0.00000 0.00000 0.00000 0.00000 8 2PX 0.00000 0.00000 0.70079 0.00000 0.70085 9 2PY 0.00000 0.70079 0.00000 0.70085 0.00000 10 2PZ 0.70067 0.00000 0.00000 0.00000 0.00000 11 3S -0.00011 0.00000 0.00000 0.00000 0.00000 12 3PX 0.00000 0.00000 0.02010 0.00000 0.01977 13 3PY 0.00000 0.02010 0.00000 0.01977 0.00000 14 3PZ 0.02034 0.00000 0.00000 0.00000 0.00000 15 4S 0.00009 0.00000 0.00000 0.00000 0.00000 16 4PX 0.00000 0.00000 -0.00568 0.00000 -0.00498 17 4PY 0.00000 -0.00568 0.00000 -0.00498 0.00000 18 4PZ -0.00551 0.00000 0.00000 0.00000 0.00000 19 5XX 0.00021 0.00000 0.00000 0.00000 0.00000 20 5YY 0.00021 0.00000 0.00000 0.00000 0.00000 21 5ZZ -0.00020 0.00000 0.00000 0.00000 0.00000 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 -0.00007 0.00000 -0.00015 24 5YZ 0.00000 -0.00007 0.00000 -0.00015 0.00000 25 3 Cl 1S -0.00047 0.00000 0.00000 0.00000 0.00000 26 2S 0.00178 0.00000 0.00000 0.00000 0.00000 27 2PX 0.00000 0.00000 -0.70079 0.00000 0.70085 28 2PY 0.00000 -0.70079 0.00000 0.70085 0.00000 29 2PZ -0.70067 0.00000 0.00000 0.00000 0.00000 30 3S -0.00011 0.00000 0.00000 0.00000 0.00000 31 3PX 0.00000 0.00000 -0.02010 0.00000 0.01977 32 3PY 0.00000 -0.02010 0.00000 0.01977 0.00000 33 3PZ -0.02034 0.00000 0.00000 0.00000 0.00000 34 4S 0.00009 0.00000 0.00000 0.00000 0.00000 35 4PX 0.00000 0.00000 0.00568 0.00000 -0.00498 36 4PY 0.00000 0.00568 0.00000 -0.00498 0.00000 37 4PZ 0.00551 0.00000 0.00000 0.00000 0.00000 38 5XX 0.00021 0.00000 0.00000 0.00000 0.00000 39 5YY 0.00021 0.00000 0.00000 0.00000 0.00000 40 5ZZ -0.00020 0.00000 0.00000 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 -0.00007 0.00000 0.00015 43 5YZ 0.00000 -0.00007 0.00000 0.00015 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.58205 -0.54845 -0.22948 -0.09622 -0.09622 1 1 H 1S 0.11671 0.00000 -0.25954 0.00000 0.00000 2 2S 0.07391 0.00000 -0.28471 0.00000 0.00000 3 3PX 0.00000 0.00000 0.00000 0.01365 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.01365 5 3PZ 0.00000 0.01381 0.00000 0.00000 0.00000 6 2 Cl 1S 0.05671 0.06058 0.01768 0.00000 0.00000 7 2S -0.25726 -0.27570 -0.08273 0.00000 0.00000 8 2PX 0.00000 0.00000 0.00000 -0.19131 0.00000 9 2PY 0.00000 0.00000 0.00000 0.00000 -0.19131 10 2PZ 0.02122 0.00524 -0.15409 0.00000 0.00000 11 3S 0.50537 0.54256 0.16818 0.00000 0.00000 12 3PX 0.00000 0.00000 0.00000 0.47806 0.00000 13 3PY 0.00000 0.00000 0.00000 0.00000 0.47806 14 3PZ -0.05158 -0.01489 0.38120 0.00000 0.00000 15 4S 0.21039 0.25638 0.17012 0.00000 0.00000 16 4PX 0.00000 0.00000 0.00000 0.31681 0.00000 17 4PY 0.00000 0.00000 0.00000 0.00000 0.31681 18 4PZ 0.00131 -0.00364 0.13873 0.00000 0.00000 19 5XX -0.01048 -0.00932 0.00767 0.00000 0.00000 20 5YY -0.01048 -0.00932 0.00767 0.00000 0.00000 21 5ZZ 0.00916 0.00131 -0.03743 0.00000 0.00000 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 -0.00814 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00814 25 3 Cl 1S 0.05671 -0.06058 0.01768 0.00000 0.00000 26 2S -0.25726 0.27570 -0.08273 0.00000 0.00000 27 2PX 0.00000 0.00000 0.00000 -0.19131 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 -0.19131 29 2PZ -0.02122 0.00524 0.15409 0.00000 0.00000 30 3S 0.50537 -0.54256 0.16818 0.00000 0.00000 31 3PX 0.00000 0.00000 0.00000 0.47806 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.47806 33 3PZ 0.05158 -0.01489 -0.38120 0.00000 0.00000 34 4S 0.21039 -0.25638 0.17012 0.00000 0.00000 35 4PX 0.00000 0.00000 0.00000 0.31681 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.31681 37 4PZ -0.00131 -0.00364 -0.13873 0.00000 0.00000 38 5XX -0.01048 0.00932 0.00767 0.00000 0.00000 39 5YY -0.01048 0.00932 0.00767 0.00000 0.00000 40 5ZZ 0.00916 -0.00131 -0.03743 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00814 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00814 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--O (SGG)--V (SGG)--V Eigenvalues -- -0.08100 -0.08100 -0.08029 0.28061 0.56651 1 1 H 1S 0.00000 0.00000 0.00000 0.34510 -0.19103 2 2S 0.00000 0.00000 0.00000 1.82970 -1.39327 3 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ 0.00000 0.00000 -0.02752 0.00000 0.00000 6 2 Cl 1S 0.00000 0.00000 -0.00141 -0.02254 -0.04472 7 2S 0.00000 0.00000 0.00417 0.10360 0.03453 8 2PX -0.19850 0.00000 0.00000 0.00000 0.00000 9 2PY 0.00000 -0.19850 0.00000 0.00000 0.00000 10 2PZ 0.00000 0.00000 -0.20671 -0.11117 -0.06174 11 3S 0.00000 0.00000 -0.01714 -0.24303 -0.93751 12 3PX 0.50065 0.00000 0.00000 0.00000 0.00000 13 3PY 0.00000 0.50065 0.00000 0.00000 0.00000 14 3PZ 0.00000 0.00000 0.52590 0.27697 0.26315 15 4S 0.00000 0.00000 0.00476 -0.54761 1.67841 16 4PX 0.31448 0.00000 0.00000 0.00000 0.00000 17 4PY 0.00000 0.31448 0.00000 0.00000 0.00000 18 4PZ 0.00000 0.00000 0.32324 0.80680 -0.79155 19 5XX 0.00000 0.00000 0.00134 -0.04229 -0.02666 20 5YY 0.00000 0.00000 0.00134 -0.04229 -0.02666 21 5ZZ 0.00000 0.00000 -0.01367 0.11083 -0.21174 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ -0.00283 0.00000 0.00000 0.00000 0.00000 24 5YZ 0.00000 -0.00283 0.00000 0.00000 0.00000 25 3 Cl 1S 0.00000 0.00000 0.00141 -0.02254 -0.04472 26 2S 0.00000 0.00000 -0.00417 0.10360 0.03453 27 2PX 0.19850 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.19850 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 -0.20671 0.11117 0.06174 30 3S 0.00000 0.00000 0.01714 -0.24303 -0.93751 31 3PX -0.50065 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 -0.50065 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.52590 -0.27697 -0.26315 34 4S 0.00000 0.00000 -0.00476 -0.54761 1.67841 35 4PX -0.31448 0.00000 0.00000 0.00000 0.00000 36 4PY 0.00000 -0.31448 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 0.32324 -0.80680 0.79155 38 5XX 0.00000 0.00000 -0.00134 -0.04229 -0.02666 39 5YY 0.00000 0.00000 -0.00134 -0.04229 -0.02666 40 5ZZ 0.00000 0.00000 0.01367 0.11083 -0.21174 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ -0.00283 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 -0.00283 0.00000 0.00000 0.00000 21 22 23 24 25 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V Eigenvalues -- 0.58268 0.61973 0.61973 0.62616 0.69281 1 1 H 1S 0.00000 0.00000 0.00000 -0.15276 0.00000 2 2S 0.00000 0.00000 0.00000 0.72004 0.00000 3 3PX 0.00000 -0.01576 0.00000 0.00000 0.00000 4 3PY 0.00000 0.00000 -0.01576 0.00000 0.00000 5 3PZ 0.01274 0.00000 0.00000 0.00000 0.00000 6 2 Cl 1S -0.04457 0.00000 0.00000 -0.01710 0.00000 7 2S 0.07110 0.00000 0.00000 0.03026 0.00000 8 2PX 0.00000 -0.22119 0.00000 0.00000 0.00000 9 2PY 0.00000 0.00000 -0.22119 0.00000 0.21904 10 2PZ 0.12049 0.00000 0.00000 0.21680 0.00000 11 3S -0.85071 0.00000 0.00000 -0.32087 0.00000 12 3PX 0.00000 0.83044 0.00000 0.00000 0.00000 13 3PY 0.00000 0.00000 0.83044 0.00000 -0.84560 14 3PZ -0.45728 0.00000 0.00000 -0.80713 0.00000 15 4S 1.00857 0.00000 0.00000 0.20268 0.00000 16 4PX 0.00000 -0.81213 0.00000 0.00000 0.00000 17 4PY 0.00000 0.00000 -0.81213 0.00000 0.91833 18 4PZ 0.48501 0.00000 0.00000 0.95410 0.00000 19 5XX -0.06529 0.00000 0.00000 -0.01534 0.00000 20 5YY -0.06529 0.00000 0.00000 -0.01534 0.00000 21 5ZZ -0.04738 0.00000 0.00000 -0.03553 0.00000 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.02348 0.00000 0.00000 0.00000 24 5YZ 0.00000 0.00000 0.02348 0.00000 0.03808 25 3 Cl 1S 0.04457 0.00000 0.00000 -0.01710 0.00000 26 2S -0.07110 0.00000 0.00000 0.03026 0.00000 27 2PX 0.00000 -0.22119 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 -0.22119 0.00000 -0.21904 29 2PZ 0.12049 0.00000 0.00000 -0.21680 0.00000 30 3S 0.85071 0.00000 0.00000 -0.32087 0.00000 31 3PX 0.00000 0.83044 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.83044 0.00000 0.84560 33 3PZ -0.45728 0.00000 0.00000 0.80713 0.00000 34 4S -1.00857 0.00000 0.00000 0.20268 0.00000 35 4PX 0.00000 -0.81213 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 -0.81213 0.00000 -0.91833 37 4PZ 0.48501 0.00000 0.00000 -0.95410 0.00000 38 5XX 0.06529 0.00000 0.00000 -0.01534 0.00000 39 5YY 0.06529 0.00000 0.00000 -0.01534 0.00000 40 5ZZ 0.04738 0.00000 0.00000 -0.03553 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 -0.02348 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 -0.02348 0.00000 0.03808 26 27 28 29 30 (PIG)--V (SGU)--V (PIU)--V (PIU)--V (SGU)--V Eigenvalues -- 0.69281 0.75988 1.07889 1.07889 1.09773 1 1 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3PX 0.00000 0.00000 -0.14229 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 -0.14229 0.00000 5 3PZ 0.00000 0.16088 0.00000 0.00000 0.17292 6 2 Cl 1S 0.00000 0.02636 0.00000 0.00000 -0.01774 7 2S 0.00000 -0.00796 0.00000 0.00000 0.02543 8 2PX 0.21904 0.00000 0.00767 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0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ -0.00049 -0.00221 0.00000 0.00000 -0.00007 30 3S 0.00284 -0.00637 0.00000 0.00000 0.00166 31 3PX 0.00000 0.00000 0.00052 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00052 0.00000 33 3PZ 0.03589 0.06245 0.00000 0.00000 0.00544 34 4S -0.00847 -0.03352 0.00000 0.00000 0.00081 35 4PX 0.00000 0.00000 0.00091 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00091 0.00000 37 4PZ 0.02899 0.04790 0.00000 0.00000 0.00236 38 5XX -0.00015 -0.00118 0.00000 0.00000 -0.00001 39 5YY -0.00015 -0.00118 0.00000 0.00000 -0.00001 40 5ZZ 0.00335 0.00662 0.00000 0.00000 0.00017 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00001 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00001 0.00000 6 7 8 9 10 6 2 Cl 1S 2.16051 7 2S -0.16495 2.38853 8 2PX 0.00000 0.00000 2.11660 9 2PY 0.00000 0.00000 0.00000 2.11660 10 2PZ 0.00000 0.00000 0.00000 0.00000 2.09724 11 3S 0.00050 -0.14656 0.00000 0.00000 0.00000 12 3PX 0.00000 0.00000 -0.10603 0.00000 0.00000 13 3PY 0.00000 0.00000 0.00000 -0.10603 0.00000 14 3PZ 0.00000 0.00000 0.00000 0.00000 -0.09084 15 4S 0.00244 -0.07804 0.00000 0.00000 0.00000 16 4PX 0.00000 0.00000 -0.01863 0.00000 0.00000 17 4PY 0.00000 0.00000 0.00000 -0.01863 0.00000 18 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01384 19 5XX 0.00006 -0.00373 0.00000 0.00000 0.00000 20 5YY 0.00006 -0.00373 0.00000 0.00000 0.00000 21 5ZZ 0.00006 -0.00501 0.00000 0.00000 0.00000 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2S 0.00000 0.00000 0.00000 0.00000 0.00000 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S 0.00000 0.00000 0.00000 0.00000 0.00000 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4S 0.00000 0.00001 0.00000 0.00000 0.00006 35 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 4PZ -0.00001 0.00024 0.00000 0.00000 0.00045 38 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 39 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 40 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 3S 1.16854 12 3PX 0.00000 0.95997 13 3PY 0.00000 0.00000 0.95997 14 3PZ 0.00000 0.00000 0.00000 0.85126 15 4S 0.45079 0.00000 0.00000 0.00000 0.27828 16 4PX 0.00000 0.38544 0.00000 0.00000 0.00000 17 4PY 0.00000 0.00000 0.38544 0.00000 0.00000 18 4PZ 0.00000 0.00000 0.00000 0.27795 0.00000 19 5XX -0.01520 0.00000 0.00000 0.00000 -0.00371 20 5YY -0.01520 0.00000 0.00000 0.00000 -0.00371 21 5ZZ -0.00303 0.00000 0.00000 0.00000 -0.00479 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 2S 0.00000 0.00000 0.00000 0.00000 0.00001 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00006 30 3S -0.00001 0.00000 0.00000 -0.00019 -0.00016 31 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 33 3PZ -0.00019 0.00000 0.00000 -0.00116 -0.00324 34 4S -0.00016 0.00000 0.00000 -0.00324 0.00118 35 4PX 0.00000 -0.00016 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 -0.00016 0.00000 0.00000 37 4PZ -0.00408 0.00000 0.00000 -0.02041 -0.00831 38 5XX 0.00000 0.00000 0.00000 0.00000 0.00003 39 5YY 0.00000 0.00000 0.00000 0.00000 0.00003 40 5ZZ 0.00000 0.00000 0.00000 0.00003 -0.00021 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 4PX 0.39865 17 4PY 0.00000 0.39865 18 4PZ 0.00000 0.00000 0.24765 19 5XX 0.00000 0.00000 0.00000 0.00118 20 5YY 0.00000 0.00000 0.00000 0.00039 0.00118 21 5ZZ 0.00000 0.00000 0.00000 -0.00006 -0.00006 22 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 26 2S 0.00000 0.00000 0.00024 0.00000 0.00000 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00045 0.00000 0.00000 30 3S 0.00000 0.00000 -0.00408 0.00000 0.00000 31 3PX -0.00016 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 -0.00016 0.00000 0.00000 0.00000 33 3PZ 0.00000 0.00000 -0.02041 0.00000 0.00000 34 4S 0.00000 0.00000 -0.00831 0.00003 0.00003 35 4PX 0.00023 0.00000 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00023 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 -0.05500 -0.00004 -0.00004 38 5XX 0.00000 0.00000 -0.00004 0.00000 0.00000 39 5YY 0.00000 0.00000 -0.00004 0.00000 0.00000 40 5ZZ 0.00000 0.00000 0.00011 0.00000 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00004 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00004 0.00000 0.00000 0.00000 21 22 23 24 25 21 5ZZ 0.00400 22 5XY 0.00000 0.00000 23 5XZ 0.00000 0.00000 0.00015 24 5YZ 0.00000 0.00000 0.00000 0.00015 25 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16051 26 2S 0.00000 0.00000 0.00000 0.00000 -0.16495 27 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 3S 0.00000 0.00000 0.00000 0.00000 0.00050 31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PZ 0.00003 0.00000 0.00000 0.00000 0.00000 34 4S -0.00021 0.00000 0.00000 0.00000 0.00244 35 4PX 0.00000 0.00000 0.00004 0.00000 0.00000 36 4PY 0.00000 0.00000 0.00000 0.00004 0.00000 37 4PZ 0.00011 0.00000 0.00000 0.00000 0.00000 38 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 39 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 40 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 2.38853 27 2PX 0.00000 2.11660 28 2PY 0.00000 0.00000 2.11660 29 2PZ 0.00000 0.00000 0.00000 2.09724 30 3S -0.14656 0.00000 0.00000 0.00000 1.16854 31 3PX 0.00000 -0.10603 0.00000 0.00000 0.00000 32 3PY 0.00000 0.00000 -0.10603 0.00000 0.00000 33 3PZ 0.00000 0.00000 0.00000 -0.09084 0.00000 34 4S -0.07804 0.00000 0.00000 0.00000 0.45079 35 4PX 0.00000 -0.01863 0.00000 0.00000 0.00000 36 4PY 0.00000 0.00000 -0.01863 0.00000 0.00000 37 4PZ 0.00000 0.00000 0.00000 -0.01384 0.00000 38 5XX -0.00373 0.00000 0.00000 0.00000 -0.01520 39 5YY -0.00373 0.00000 0.00000 0.00000 -0.01520 40 5ZZ -0.00501 0.00000 0.00000 0.00000 -0.00303 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PX 0.95997 32 3PY 0.00000 0.95997 33 3PZ 0.00000 0.00000 0.85126 34 4S 0.00000 0.00000 0.00000 0.27828 35 4PX 0.38544 0.00000 0.00000 0.00000 0.39865 36 4PY 0.00000 0.38544 0.00000 0.00000 0.00000 37 4PZ 0.00000 0.00000 0.27795 0.00000 0.00000 38 5XX 0.00000 0.00000 0.00000 -0.00371 0.00000 39 5YY 0.00000 0.00000 0.00000 -0.00371 0.00000 40 5ZZ 0.00000 0.00000 0.00000 -0.00479 0.00000 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PY 0.39865 37 4PZ 0.00000 0.24765 38 5XX 0.00000 0.00000 0.00118 39 5YY 0.00000 0.00000 0.00039 0.00118 40 5ZZ 0.00000 0.00000 -0.00006 -0.00006 0.00400 41 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 42 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 41 5XY 0.00000 42 5XZ 0.00000 0.00015 43 5YZ 0.00000 0.00000 0.00015 Gross orbital populations: 1 1 1 H 1S 0.39406 2 2S 0.42901 3 3PX 0.00326 4 3PY 0.00326 5 3PZ 0.02256 6 2 Cl 1S 1.99865 7 2S 1.98780 8 2PX 1.99194 9 2PY 1.99194 10 2PZ 1.99029 11 3S 1.43350 12 3PX 1.23974 13 3PY 1.23974 14 3PZ 1.11718 15 4S 0.58948 16 4PX 0.76649 17 4PY 0.76649 18 4PZ 0.50393 19 5XX -0.02242 20 5YY -0.02242 21 5ZZ 0.00119 22 5XY 0.00000 23 5XZ 0.00020 24 5YZ 0.00020 25 3 Cl 1S 1.99865 26 2S 1.98780 27 2PX 1.99194 28 2PY 1.99194 29 2PZ 1.99029 30 3S 1.43350 31 3PX 1.23974 32 3PY 1.23974 33 3PZ 1.11718 34 4S 0.58948 35 4PX 0.76649 36 4PY 0.76649 37 4PZ 0.50393 38 5XX -0.02242 39 5YY -0.02242 40 5ZZ 0.00119 41 5XY 0.00000 42 5XZ 0.00020 43 5YZ 0.00020 Condensed to atoms (all electrons): 1 2 3 1 H 0.555003 0.148577 0.148577 2 Cl 0.148577 17.551831 -0.126486 3 Cl 0.148577 -0.126486 17.551831 Mulliken charges: 1 1 H 0.147843 2 Cl -0.573922 3 Cl -0.573922 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 Cl -0.426078 3 Cl -0.573922 APT charges: 1 1 H 0.882274 2 Cl -0.941137 3 Cl -0.941137 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 2 Cl -0.058863 3 Cl -0.941137 Electronic spatial extent (au): = 378.7122 Charge= -1.0000 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= -29.5752 YY= -29.5752 ZZ= -43.8485 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7578 YY= 4.7578 ZZ= -9.5156 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= -34.8836 YYYY= -34.8836 ZZZZ= -480.0601 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.6279 XXZZ= -83.9117 YYZZ= -83.9117 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.987935488938D+01 E-N=-2.318355931798D+03 KE= 9.182714580530D+02 Symmetry AG KE= 3.672277845978D+02 Symmetry B1G KE= 3.660369143426D-37 Symmetry B2G KE= 4.559278415348D+01 Symmetry B3G KE= 4.559278415348D+01 Symmetry AU KE= 3.093714026700D-36 Symmetry B1U KE= 3.692992021885D+02 Symmetry B2U KE= 4.527945147987D+01 Symmetry B3U KE= 4.527945147987D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -101.293114 136.907156 2 (SGU)--O -101.293114 136.907230 3 (SGU)--O -9.209204 21.548712 4 (SGG)--O -9.209186 21.549293 5 (SGU)--O -6.969537 20.540104 6 (SGG)--O -6.969498 20.547237 7 (PIG)--O -6.965355 20.553114 8 (PIG)--O -6.965355 20.553114 9 (PIU)--O -6.965338 20.556001 10 (PIU)--O -6.965338 20.556001 11 (SGG)--O -0.582054 2.826083 12 (SGU)--O -0.548450 3.208133 13 (SGG)--O -0.229480 1.784123 14 (PIU)--O -0.096219 2.083725 15 (PIU)--O -0.096219 2.083725 16 (PIG)--O -0.080999 2.243278 17 (PIG)--O -0.080999 2.243278 18 (SGU)--O -0.080288 2.445422 19 (SGG)--V 0.280607 1.840668 20 (SGG)--V 0.566509 1.969120 21 (SGU)--V 0.582680 2.467930 22 (PIU)--V 0.619732 2.860856 23 (PIU)--V 0.619732 2.860856 24 (SGG)--V 0.626163 3.010003 25 (PIG)--V 0.692807 2.864478 26 (PIG)--V 0.692807 2.864478 27 (SGU)--V 0.759878 2.337829 28 (PIU)--V 1.078887 2.563036 29 (PIU)--V 1.078887 2.563036 30 (SGU)--V 1.097728 2.886093 31 (PIG)--V 1.103717 2.631259 32 (PIG)--V 1.103717 2.631259 33 (DLTG)--V 1.115540 2.624984 34 (DLTG)--V 1.115542 2.624984 35 (DLTU)--V 1.115549 2.625016 36 (DLTU)--V 1.115551 2.625016 37 (SGG)--V 1.232114 2.358851 38 (SGG)--V 1.434160 2.702498 39 (PIU)--V 2.264834 2.901021 40 (PIU)--V 2.264834 2.901021 41 (SGU)--V 2.744285 4.127964 42 (SGG)--V 4.450083 15.049222 43 (SGU)--V 4.524796 14.783378 Total kinetic energy from orbitals= 9.182714580530D+02 Exact polarizability: 13.017 0.000 13.017 0.000 0.000 46.230 Approx polarizability: 16.255 0.000 16.255 0.000 0.000 59.779 ******************************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: cd1017_y2_HCl2_optfr Storage needed: 5839 in NPA, 7553 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.74410 0.07047 2 H 1 S Ryd( 2S) 0.00389 0.99930 3 H 1 px Ryd( 2p) 0.00037 2.21980 4 H 1 py Ryd( 2p) 0.00037 2.21980 5 H 1 pz Ryd( 2p) 0.00185 2.56411 6 Cl 2 S Cor( 1S) 2.00000 -100.35077 7 Cl 2 S Cor( 2S) 1.99991 -9.89504 8 Cl 2 S Val( 3S) 1.92927 -0.76222 9 Cl 2 S Ryd( 4S) 0.00035 0.75828 10 Cl 2 S Ryd( 5S) 0.00000 4.45698 11 Cl 2 px Cor( 2p) 2.00000 -6.96053 12 Cl 2 px Val( 3p) 1.99945 -0.09309 13 Cl 2 px Ryd( 4p) 0.00021 0.66050 14 Cl 2 py Cor( 2p) 2.00000 -6.96053 15 Cl 2 py Val( 3p) 1.99945 -0.09309 16 Cl 2 py Ryd( 4p) 0.00021 0.66050 17 Cl 2 pz Cor( 2p) 1.99994 -6.96393 18 Cl 2 pz Val( 3p) 1.69031 -0.07551 19 Cl 2 pz Ryd( 4p) 0.00172 0.71985 20 Cl 2 dxy Ryd( 3d) 0.00000 1.11554 21 Cl 2 dxz Ryd( 3d) 0.00016 1.10926 22 Cl 2 dyz Ryd( 3d) 0.00016 1.10926 23 Cl 2 dx2y2 Ryd( 3d) 0.00000 1.11555 24 Cl 2 dz2 Ryd( 3d) 0.00358 1.25296 25 Cl 3 S Cor( 1S) 2.00000 -100.35077 26 Cl 3 S Cor( 2S) 1.99991 -9.89504 27 Cl 3 S Val( 3S) 1.92927 -0.76222 28 Cl 3 S Ryd( 4S) 0.00035 0.75828 29 Cl 3 S Ryd( 5S) 0.00000 4.45698 30 Cl 3 px Cor( 2p) 2.00000 -6.96053 31 Cl 3 px Val( 3p) 1.99945 -0.09309 32 Cl 3 px Ryd( 4p) 0.00021 0.66050 33 Cl 3 py Cor( 2p) 2.00000 -6.96053 34 Cl 3 py Val( 3p) 1.99945 -0.09309 35 Cl 3 py Ryd( 4p) 0.00021 0.66050 36 Cl 3 pz Cor( 2p) 1.99994 -6.96393 37 Cl 3 pz Val( 3p) 1.69031 -0.07551 38 Cl 3 pz Ryd( 4p) 0.00172 0.71985 39 Cl 3 dxy Ryd( 3d) 0.00000 1.11554 40 Cl 3 dxz Ryd( 3d) 0.00016 1.10926 41 Cl 3 dyz Ryd( 3d) 0.00016 1.10926 42 Cl 3 dx2y2 Ryd( 3d) 0.00000 1.11555 43 Cl 3 dz2 Ryd( 3d) 0.00358 1.25296 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.24942 0.00000 0.74410 0.00648 0.75058 Cl 2 -0.62471 9.99986 7.61848 0.00638 17.62471 Cl 3 -0.62471 9.99986 7.61848 0.00638 17.62471 ======================================================================= * Total * -1.00000 19.99971 15.98106 0.01923 36.00000 Natural Population -------------------------------------------------------- Core 19.99971 ( 99.9986% of 20) Valence 15.98106 ( 99.8816% of 16) Natural Minimal Basis 35.98077 ( 99.9466% of 36) Natural Rydberg Basis 0.01923 ( 0.0534% of 36) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.74) Cl 2 [core]3S( 1.93)3p( 5.69) Cl 3 [core]3S( 1.93)3p( 5.69) 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 35.61766 0.38234 10 1 0 7 1 1 0.47 2(2) 1.90 35.61766 0.38234 10 1 0 7 1 1 0.47 3(1) 1.80 35.61766 0.38234 10 1 0 7 1 1 0.47 4(2) 1.80 35.61766 0.38234 10 1 0 7 1 1 0.47 5(1) 1.70 35.61766 0.38234 10 1 0 7 1 1 0.47 6(2) 1.70 35.61766 0.38234 10 1 0 7 1 1 0.47 7(1) 1.60 35.24470 0.75530 10 0 0 8 0 1 0.47 8(2) 1.60 35.24470 0.75530 10 0 0 8 0 1 0.47 9(1) 1.50 35.24470 0.75530 10 0 0 8 0 1 0.47 10(2) 1.50 35.24470 0.75530 10 0 0 8 0 1 0.47 11(1) 1.90 35.61766 0.38234 10 1 0 7 1 1 0.47 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 19.99971 ( 99.999% of 20) Valence Lewis 15.61795 ( 97.612% of 16) ================== ============================ Total Lewis 35.61766 ( 98.938% of 36) ----------------------------------------------------- Valence non-Lewis 0.36991 ( 1.028% of 36) Rydberg non-Lewis 0.01244 ( 0.035% of 36) ================== ============================ Total non-Lewis 0.38234 ( 1.062% of 36) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99818) BD ( 1) H 1 -Cl 2 ( 22.91%) 0.4787* H 1 s( 99.85%)p 0.00( 0.15%) -0.9992 -0.0001 0.0000 0.0000 -0.0391 ( 77.09%) 0.8780*Cl 2 s( 18.35%)p 4.44( 81.45%)d 0.01( 0.20%) 0.0000 0.0000 -0.4282 0.0124 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9021 -0.0246 0.0000 0.0000 0.0000 0.0000 -0.0448 2. (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 3. (1.99991) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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 5. (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 6. (1.99994) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (2.00000) CR ( 1)Cl 3 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. (1.99991) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 3)Cl 3 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 3 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. (1.99994) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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. (1.99971) LP ( 1)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 0.0000 13. (1.99971) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0081 0.0000 0.0000 14. (1.99784) LP ( 3)Cl 2 s( 81.64%)p 0.22( 18.35%)d 0.00( 0.00%) 0.0000 -0.0001 0.9036 0.0040 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4284 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0060 15. (1.99971) LP ( 1)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 0.0000 16. (1.99971) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0081 0.0000 0.0000 17. (1.99784) LP ( 3)Cl 3 s( 81.66%)p 0.22( 18.34%)d 0.00( 0.00%) 0.0000 -0.0001 0.9037 0.0040 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4282 0.0056 0.0000 0.0000 0.0000 0.0000 -0.0060 18. (1.62522) LP ( 4)Cl 3 s( 18.34%)p 4.44( 81.51%)d 0.01( 0.16%) 0.0000 0.0000 0.4281 -0.0104 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9026 -0.0191 0.0000 0.0000 0.0000 0.0000 0.0397 19. (0.00389) RY*( 1) H 1 s(100.00%)p 0.00( 0.00%) -0.0002 1.0000 0.0000 0.0000 0.0023 20. (0.00299) RY*( 2) H 1 s( 0.15%)p99.99( 99.85%) 0.0391 0.0023 0.0000 0.0000 -0.9992 21. (0.00037) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00037) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 23. (0.00225) RY*( 1)Cl 2 s( 6.57%)p 7.54( 49.58%)d 6.67( 43.84%) 0.0000 0.0000 0.0135 0.2538 0.0336 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0492 -0.7024 0.0000 0.0000 0.0000 0.0000 -0.6621 24. (0.00010) RY*( 2)Cl 2 s( 0.00%)p 1.00( 70.18%)d 0.42( 29.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5461 0.0000 0.0000 25. (0.00010) RY*( 3)Cl 2 s( 0.00%)p 1.00( 70.18%)d 0.42( 29.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5461 0.0000 0.0000 0.0000 26. (0.00000) RY*( 4)Cl 2 s( 99.89%)p 0.00( 0.06%)d 0.00( 0.05%) 27. (0.00000) RY*( 5)Cl 2 s( 88.42%)p 0.13( 11.58%)d 0.00( 0.00%) 28. (0.00000) RY*( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 29.83%)d 2.35( 70.17%) 30. (0.00000) RY*( 8)Cl 2 s( 0.00%)p 1.00( 29.83%)d 2.35( 70.17%) 31. (0.00000) RY*( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00001) RY*(10)Cl 2 s( 5.11%)p 7.62( 38.98%)d10.93( 55.90%) 33. (0.00215) RY*( 1)Cl 3 s( 6.54%)p 7.57( 49.52%)d 6.71( 43.93%) 0.0000 0.0000 0.0101 0.2534 0.0335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0421 0.7025 0.0000 0.0000 0.0000 0.0000 -0.6628 34. (0.00010) RY*( 2)Cl 3 s( 0.00%)p 1.00( 70.18%)d 0.42( 29.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5461 0.0000 0.0000 0.0000 35. (0.00010) RY*( 3)Cl 3 s( 0.00%)p 1.00( 70.18%)d 0.42( 29.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0112 0.8377 0.0000 0.0000 0.0000 0.0000 0.0000 0.5461 0.0000 0.0000 36. (0.00000) RY*( 4)Cl 3 s( 93.56%)p 0.04( 3.41%)d 0.03( 3.04%) 37. (0.00000) RY*( 5)Cl 3 s( 99.90%)p 0.00( 0.06%)d 0.00( 0.05%) 38. (0.00000) RY*( 6)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 39. (0.00000) RY*( 7)Cl 3 s( 0.00%)p 1.00( 29.83%)d 2.35( 70.17%) 40. (0.00000) RY*( 8)Cl 3 s( 0.00%)p 1.00( 29.83%)d 2.35( 70.17%) 41. (0.00000) RY*( 9)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00001) RY*(10)Cl 3 s( 0.00%)p 1.00( 47.17%)d 1.12( 52.82%) 43. (0.36991) BD*( 1) H 1 -Cl 2 ( 77.09%) 0.8780* H 1 s( 99.85%)p 0.00( 0.15%) -0.9992 -0.0001 0.0000 0.0000 -0.0391 ( 22.91%) -0.4787*Cl 2 s( 18.35%)p 4.44( 81.45%)d 0.01( 0.20%) 0.0000 0.0000 -0.4282 0.0124 -0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9021 -0.0246 0.0000 0.0000 0.0000 0.0000 -0.0448 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 12. LP ( 1)Cl 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 2)Cl 2 -- -- 90.0 90.0 -- -- -- -- 15. LP ( 1)Cl 3 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 2)Cl 3 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Cl 3 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 -Cl 2 / 43. BD*( 1) H 1 -Cl 2 3.08 0.59 0.042 3. CR ( 2)Cl 2 / 19. RY*( 1) H 1 1.29 10.89 0.106 14. LP ( 3)Cl 2 / 19. RY*( 1) H 1 2.35 1.66 0.056 43. BD*( 1) H 1 -Cl 2 / 19. RY*( 1) H 1 3.17 0.75 0.101 43. BD*( 1) H 1 -Cl 2 / 20. RY*( 2) H 1 1.29 2.32 0.113 43. BD*( 1) H 1 -Cl 2 / 23. RY*( 1)Cl 2 8.72 0.57 0.146 from unit 1 to unit 2 1. BD ( 1) H 1 -Cl 2 / 33. RY*( 1)Cl 3 1.03 1.16 0.031 43. BD*( 1) H 1 -Cl 2 / 33. RY*( 1)Cl 3 4.46 0.57 0.104 43. BD*( 1) H 1 -Cl 2 / 42. RY*( 10)Cl 3 0.06 0.89 0.015 from unit 2 to unit 1 7. CR ( 1)Cl 3 / 19. RY*( 1) H 1 0.13 101.35 0.102 7. CR ( 1)Cl 3 / 43. BD*( 1) H 1 -Cl 2 1.17 100.60 0.340 8. CR ( 2)Cl 3 / 19. RY*( 1) H 1 1.29 10.89 0.106 8. CR ( 2)Cl 3 / 43. BD*( 1) H 1 -Cl 2 8.21 10.14 0.285 11. CR ( 5)Cl 3 / 19. RY*( 1) H 1 0.19 7.96 0.035 11. CR ( 5)Cl 3 / 43. BD*( 1) H 1 -Cl 2 0.82 7.21 0.076 15. LP ( 1)Cl 3 / 22. RY*( 4) H 1 0.24 2.31 0.021 16. LP ( 2)Cl 3 / 21. RY*( 3) H 1 0.24 2.31 0.021 17. LP ( 3)Cl 3 / 19. RY*( 1) H 1 2.35 1.66 0.056 17. LP ( 3)Cl 3 / 43. BD*( 1) H 1 -Cl 2 15.39 0.90 0.116 18. LP ( 4)Cl 3 / 19. RY*( 1) H 1 0.76 1.17 0.030 18. LP ( 4)Cl 3 / 20. RY*( 2) H 1 2.17 2.74 0.076 18. LP ( 4)Cl 3 / 23. RY*( 1)Cl 2 0.55 0.99 0.023 18. LP ( 4)Cl 3 / 43. BD*( 1) H 1 -Cl 2 183.28 0.42 0.248 within unit 2 18. LP ( 4)Cl 3 / 33. RY*( 1)Cl 3 3.99 0.99 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1) H 1 -Cl 2 1.99818 -0.34450 43(g),33(r) 2. CR ( 1)Cl 2 2.00000 -100.35077 3. CR ( 2)Cl 2 1.99991 -9.89528 19(v) 4. CR ( 3)Cl 2 2.00000 -6.96053 5. CR ( 4)Cl 2 2.00000 -6.96053 6. CR ( 5)Cl 2 1.99994 -6.96391 12. LP ( 1)Cl 2 1.99971 -0.09318 13. LP ( 2)Cl 2 1.99971 -0.09318 14. LP ( 3)Cl 2 1.99784 -0.65869 19(v) 19. RY*( 1) H 1 0.00389 0.99928 20. RY*( 2) H 1 0.00299 2.56030 21. RY*( 3) H 1 0.00037 2.21980 22. RY*( 4) H 1 0.00037 2.21980 23. RY*( 1)Cl 2 0.00225 0.81444 24. RY*( 2)Cl 2 0.00010 0.80348 25. RY*( 3)Cl 2 0.00010 0.80348 26. RY*( 4)Cl 2 0.00000 4.45964 27. RY*( 5)Cl 2 0.00000 0.67522 28. RY*( 6)Cl 2 0.00000 1.11554 29. RY*( 7)Cl 2 0.00000 0.96637 30. RY*( 8)Cl 2 0.00000 0.96637 31. RY*( 9)Cl 2 0.00000 1.11555 32. RY*( 10)Cl 2 0.00001 1.23412 43. BD*( 1) H 1 -Cl 2 0.36991 0.24463 23(g),33(r),19(g),20(g) 42(r) ------------------------------- Total Lewis 17.99531 ( 97.9321%) Valence non-Lewis 0.36991 ( 2.0131%) Rydberg non-Lewis 0.01008 ( 0.0548%) ------------------------------- Total unit 1 18.37529 (100.0000%) Charge unit 1 -0.37529 Molecular unit 2 (Cl) 7. CR ( 1)Cl 3 2.00000 -100.35077 43(r),19(r) 8. CR ( 2)Cl 3 1.99991 -9.89529 43(r),19(r) 9. CR ( 3)Cl 3 2.00000 -6.96053 10. CR ( 4)Cl 3 2.00000 -6.96053 11. CR ( 5)Cl 3 1.99994 -6.96392 43(r),19(r) 15. LP ( 1)Cl 3 1.99971 -0.09318 22(r) 16. LP ( 2)Cl 3 1.99971 -0.09318 21(r) 17. LP ( 3)Cl 3 1.99784 -0.65879 43(r),19(r) 18. LP ( 4)Cl 3 1.62522 -0.17508 43(r),33(g),20(r),19(r) 23(r) 33. RY*( 1)Cl 3 0.00215 0.81564 34. RY*( 2)Cl 3 0.00010 0.80348 35. RY*( 3)Cl 3 0.00010 0.80348 36. RY*( 4)Cl 3 0.00000 0.77130 37. RY*( 5)Cl 3 0.00000 4.45963 38. RY*( 6)Cl 3 0.00000 1.11554 39. RY*( 7)Cl 3 0.00000 0.96637 40. RY*( 8)Cl 3 0.00000 0.96637 41. RY*( 9)Cl 3 0.00000 1.11555 42. RY*( 10)Cl 3 0.00001 1.13787 ------------------------------- Total Lewis 17.62235 ( 99.9866%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00236 ( 0.0134%) ------------------------------- Total unit 2 17.62471 (100.0000%) Charge unit 2 -0.62471 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 --- -4.1683 -4.1683 0.0029 0.0030 0.0030 327.2772 Low frequencies --- 747.4058 829.5454 829.5454 Diagonal vibrational polarizability: 1.6785961 1.6785961 243.8304404 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 2 3 SGG SGU PIU Frequencies -- 327.2772 747.4058 829.5454 Red. masses -- 34.9689 1.0219 1.0219 Frc consts -- 2.2068 0.3363 0.4143 IR Inten -- 0.0000 5061.3665 42.9233 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 1.00 0.54 0.84 0.00 2 17 0.00 0.00 0.71 0.00 0.00 -0.01 -0.01 -0.01 0.00 3 17 0.00 0.00 -0.71 0.00 0.00 -0.01 -0.01 -0.01 0.00 4 PIU Frequencies -- 829.5454 Red. masses -- 1.0219 Frc consts -- 0.4143 IR Inten -- 42.9233 Atom AN X Y Z 1 1 0.84 -0.54 0.00 2 17 -0.01 0.01 0.00 3 17 -0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Molecular mass: 70.94553 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 621.48921 621.48921 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperature (Kelvin) 0.13936 Rotational constant (GHZ): 2.903898 Zero-point vibrational energy 16351.6 (Joules/Mol) 3.90813 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 470.88 1075.35 1193.53 1193.53 (Kelvin) Zero-point correction= 0.006228 (Hartree/Particle) Thermal correction to Energy= 0.009211 Thermal correction to Enthalpy= 0.010155 Thermal correction to Gibbs Free Energy= -0.016661 Sum of electronic and zero-point Energies= -921.096018 Sum of electronic and thermal Energies= -921.093035 Sum of electronic and thermal Enthalpies= -921.092091 Sum of electronic and thermal Free Energies= -921.118907 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.780 8.537 56.440 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.695 Rotational 0.592 1.987 15.848 Vibrational 4.299 3.569 1.897 Vibration 1 0.711 1.621 1.273 Q Log10(Q) Ln(Q) Total Bot 0.460912D+08 7.663618 17.646133 Total V=0 0.337513D+11 10.528291 24.242285 Vib (Bot) 0.183453D-02 -2.736476 -6.300969 Vib (Bot) 1 0.571864D+00 -0.242707 -0.558853 Vib (V=0) 0.134337D+01 0.128197 0.295184 Vib (V=0) 1 0.125962D+01 0.100241 0.230813 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.234878D+08 7.370843 16.971993 Rotational 0.106967D+04 3.029251 6.975109 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000000000 2 17 -0.000001014 0.000000000 0.000000000 3 17 0.000001014 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001014 RMS 0.000000478 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001014 RMS 0.000000717 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 R2 A1 A2 R1 0.07612 R2 0.06562 0.07612 A1 0.00000 0.00000 0.05748 A2 0.00000 0.00000 0.00000 0.05748 ITU= 0 Eigenvalues --- 0.01050 0.05748 0.05748 0.14174 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.35D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98099 0.00000 0.00000 -0.00001 -0.00001 2.98099 R2 2.98099 0.00000 0.00000 -0.00001 -0.00001 2.98099 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000007 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-7.249873D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5775 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5775 -DE/DX = 0.0 ! ! A1 L(2,1,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-040|Freq|RB3LYP|6-31G(d,p)|Cl2H1(1-)|CD 1017|02-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB 3LYP/6-31G(d,p) Freq||cd1017_y2_HCl2_optfr||-1,1|H,-0.01552795,-0.5900 621,0.|Cl,1.5619461545,-0.5900621,0.|Cl,-1.5930020545,-0.5900621,0.||V ersion=EM64W-G09RevD.01|State=1-SGG|HF=-921.1022461|RMSD=3.201e-010|RM SF=4.779e-007|ZeroPoint=0.006228|Thermal=0.0092112|Dipole=0.,0.,0.|Dip oleDeriv=2.2569349,0.,0.,0.,0.1949439,0.,0.,0.,0.1949439,-1.6284674,0. ,0.,0.,-0.5974719,0.,0.,0.,-0.5974719,-1.6284674,0.,0.,0.,-0.5974719,0 .,0.,0.,-0.5974719|Polar=46.2303787,0.,13.0173401,0.,0.,13.0173401|PG= D*H [O(H1),C*(Cl1.Cl1)]|NImag=0||0.02100274,0.,0.02587279,0.,0.,0.0258 7279,-0.01050137,0.,0.,0.07612261,0.,-0.01293639,0.,0.,0.00645670,0.,0 .,-0.01293639,0.,0.,0.00645670,-0.01050137,0.,0.,-0.06562124,0.,0.,0.0 7612261,0.,-0.01293639,0.,0.,0.00647969,0.,0.,0.00645670,0.,0.,-0.0129 3639,0.,0.,0.00647969,0.,0.,0.00645670||0.,0.,0.,0.00000101,0.,0.,-0.0 0000101,0.,0.|||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 18:35:35 2019.