Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5872. 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 04-Mar-2016 ****************************************** %chk=H:\1styearlab\HCl_yts15.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-311g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 0.07167 H 0. 0. -1.21833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.29 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.071667 2 1 0 0.000000 0.000000 -1.218333 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.071667 2 1 0 0.000000 0.000000 -1.218333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 310.0218507 310.0218507 Standard basis: 6-311G(d,p) (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 57 primitive gaussians, 33 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9736531365 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 6.26D-02 NBF= 17 1 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 17 1 7 7 ExpMin= 1.03D-01 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1026753. 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) = -460.833463845 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.56631 -9.48085 -7.24537 -7.23561 -7.23561 Alpha occ. eigenvalues -- -0.85402 -0.48046 -0.33990 -0.33990 Alpha virt. eigenvalues -- -0.00974 0.18096 0.27635 0.27635 0.28794 Alpha virt. eigenvalues -- 0.72076 0.73439 0.73439 0.85551 0.85551 Alpha virt. eigenvalues -- 0.98936 1.45444 1.45444 1.97465 2.09912 Alpha virt. eigenvalues -- 2.09912 2.24707 2.37173 9.52661 25.35730 Alpha virt. eigenvalues -- 25.35730 25.55343 215.47439 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.56631 -9.48085 -7.24537 -7.23561 -7.23561 1 1 Cl 1S 0.41161 -0.12180 -0.00081 0.00000 0.00000 2 2S 0.65408 -0.32691 -0.00220 0.00000 0.00000 3 3S 0.01497 0.49713 0.00349 0.00000 0.00000 4 4S -0.00389 0.61170 0.00413 0.00000 0.00000 5 5S 0.00129 0.05488 -0.00001 0.00000 0.00000 6 6S -0.00061 -0.01506 -0.00034 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.80488 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.80488 9 7PZ -0.00011 -0.00528 0.80448 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 -0.27278 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.27278 12 8PZ -0.00002 0.00175 -0.27256 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.05220 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.05220 15 9PZ 0.00014 0.00026 0.05322 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 -0.00077 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.00077 18 10PZ -0.00022 -0.00317 -0.00066 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00002 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00002 21 11PZ 0.00017 0.00326 0.00014 0.00000 0.00000 22 12D 0 0.00005 0.00137 -0.00077 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 -0.00042 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00042 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00002 0.00028 -0.00013 0.00000 0.00000 28 2S -0.00015 -0.00266 0.00036 0.00000 0.00000 29 3S 0.00026 0.00541 0.00001 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00005 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 32 4PZ -0.00012 -0.00213 0.00027 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.85402 -0.48046 -0.33990 -0.33990 -0.00974 1 1 Cl 1S 0.03651 0.01208 0.00000 0.00000 -0.01198 2 2S 0.10446 0.03479 0.00000 0.00000 -0.03505 3 3S -0.21122 -0.07237 0.00000 0.00000 0.07776 4 4S -0.39460 -0.13084 0.00000 0.00000 0.12046 5 5S 0.61548 0.19921 0.00000 0.00000 -0.14557 6 6S 0.48592 0.29541 0.00000 0.00000 -0.86929 7 7PX 0.00000 0.00000 -0.22821 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 -0.22821 0.00000 9 7PZ 0.03595 -0.18819 0.00000 0.00000 -0.11607 10 8PX 0.00000 0.00000 0.08620 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.08620 0.00000 12 8PZ -0.01283 0.06972 0.00000 0.00000 0.04460 13 9PX 0.00000 0.00000 0.26248 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.26248 0.00000 15 9PZ -0.04152 0.21717 0.00000 0.00000 0.13780 16 10PX 0.00000 0.00000 0.57304 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.57304 0.00000 18 10PZ -0.05859 0.41110 0.00000 0.00000 0.34613 19 11PX 0.00000 0.00000 0.34749 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.34749 0.00000 21 11PZ -0.01612 0.16796 0.00000 0.00000 0.73455 22 12D 0 0.02267 -0.04426 0.00000 0.00000 0.06968 23 12D+1 0.00000 0.00000 -0.01675 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 -0.01675 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.09347 -0.16181 0.00000 0.00000 0.12414 28 2S 0.11576 -0.29898 0.00000 0.00000 0.28386 29 3S -0.00493 -0.05118 0.00000 0.00000 1.38417 30 4PX 0.00000 0.00000 0.02652 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.02652 0.00000 32 4PZ 0.02799 -0.02800 0.00000 0.00000 -0.01634 11 12 13 14 15 V V V V V Eigenvalues -- 0.18096 0.27635 0.27635 0.28794 0.72076 1 1 Cl 1S -0.00093 0.00000 0.00000 -0.00687 -0.03284 2 2S -0.00293 0.00000 0.00000 -0.01947 -0.08970 3 3S 0.00840 0.00000 0.00000 0.03766 0.14421 4 4S 0.00144 0.00000 0.00000 0.09551 0.60265 5 5S 0.07400 0.00000 0.00000 -0.25784 -2.21326 6 6S -0.11939 0.00000 0.00000 -0.16906 2.60598 7 7PX 0.00000 0.14315 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.14315 0.00000 0.00000 9 7PZ -0.00823 0.00000 0.00000 0.15120 -0.05886 10 8PX 0.00000 -0.06613 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.06613 0.00000 0.00000 12 8PZ 0.00352 0.00000 0.00000 -0.06985 0.01645 13 9PX 0.00000 -0.10062 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 -0.10062 0.00000 0.00000 15 9PZ -0.00222 0.00000 0.00000 -0.09730 0.15812 16 10PX 0.00000 -0.92934 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.92934 0.00000 0.00000 18 10PZ 0.05909 0.00000 0.00000 -1.02919 -0.05255 19 11PX 0.00000 1.23453 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 1.23453 0.00000 0.00000 21 11PZ 0.64672 0.00000 0.00000 1.40269 -0.70887 22 12D 0 0.16385 0.00000 0.00000 -0.04786 -0.17043 23 12D+1 0.00000 0.01229 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.01229 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.12504 0.00000 0.00000 -0.07998 0.08669 28 2S 1.23003 0.00000 0.00000 -0.54006 0.06906 29 3S -1.00545 0.00000 0.00000 1.13064 -1.33694 30 4PX 0.00000 -0.00179 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00179 0.00000 0.00000 32 4PZ 0.06012 0.00000 0.00000 -0.01614 -0.21133 16 17 18 19 20 V V V V V Eigenvalues -- 0.73439 0.73439 0.85551 0.85551 0.98936 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01218 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03328 3 3S 0.00000 0.00000 0.00000 0.00000 0.05358 4 4S 0.00000 0.00000 0.00000 0.00000 0.22987 5 5S 0.00000 0.00000 0.00000 0.00000 -0.84608 6 6S 0.00000 0.00000 0.00000 0.00000 0.94042 7 7PX 0.00000 -0.01504 0.00000 0.00000 0.00000 8 7PY -0.01504 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.02320 10 8PX 0.00000 0.00679 0.00000 0.00000 0.00000 11 8PY 0.00679 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00293 13 9PX 0.00000 0.01615 0.00000 0.00000 0.00000 14 9PY 0.01615 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.10101 16 10PX 0.00000 0.05889 0.00000 0.00000 0.00000 17 10PY 0.05889 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.18200 19 11PX 0.00000 0.05047 0.00000 0.00000 0.00000 20 11PY 0.05047 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.55865 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.84507 23 12D+1 0.00000 0.84654 0.00000 0.00000 0.00000 24 12D-1 0.84654 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 1.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 1.00000 0.00000 27 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.07188 28 2S 0.00000 0.00000 0.00000 0.00000 -0.83775 29 3S 0.00000 0.00000 0.00000 0.00000 0.01832 30 4PX 0.00000 -0.37864 0.00000 0.00000 0.00000 31 4PY -0.37864 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.28065 21 22 23 24 25 V V V V V Eigenvalues -- 1.45444 1.45444 1.97465 2.09912 2.09912 1 1 Cl 1S 0.00000 0.00000 -0.00070 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00117 0.00000 0.00000 3 3S 0.00000 0.00000 -0.00551 0.00000 0.00000 4 4S 0.00000 0.00000 0.04488 0.00000 0.00000 5 5S 0.00000 0.00000 -0.27524 0.00000 0.00000 6 6S 0.00000 0.00000 0.54386 0.00000 0.00000 7 7PX 0.00000 0.05762 0.00000 0.00000 -0.50614 8 7PY 0.05762 0.00000 0.00000 -0.50614 0.00000 9 7PZ 0.00000 0.00000 0.33100 0.00000 0.00000 10 8PX 0.00000 -0.01708 0.00000 0.00000 0.12412 11 8PY -0.01708 0.00000 0.00000 0.12412 0.00000 12 8PZ 0.00000 0.00000 -0.08789 0.00000 0.00000 13 9PX 0.00000 -0.15571 0.00000 0.00000 1.90076 14 9PY -0.15571 0.00000 0.00000 1.90076 0.00000 15 9PZ 0.00000 0.00000 -1.15280 0.00000 0.00000 16 10PX 0.00000 0.04556 0.00000 0.00000 -1.84906 17 10PY 0.04556 0.00000 0.00000 -1.84906 0.00000 18 10PZ 0.00000 0.00000 0.98630 0.00000 0.00000 19 11PX 0.00000 -0.19341 0.00000 0.00000 0.58282 20 11PY -0.19341 0.00000 0.00000 0.58282 0.00000 21 11PZ 0.00000 0.00000 -0.44108 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.26224 0.00000 0.00000 23 12D+1 0.00000 0.58054 0.00000 0.00000 0.06089 24 12D-1 0.58054 0.00000 0.00000 0.06089 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00000 -0.98753 0.00000 0.00000 28 2S 0.00000 0.00000 1.23203 0.00000 0.00000 29 3S 0.00000 0.00000 -0.89792 0.00000 0.00000 30 4PX 0.00000 0.97429 0.00000 0.00000 0.15829 31 4PY 0.97429 0.00000 0.00000 0.15829 0.00000 32 4PZ 0.00000 0.00000 -0.42500 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.24707 2.37173 9.52661 25.35730 25.35730 1 1 Cl 1S -0.00760 -0.00981 0.11842 0.00000 0.00000 2 2S -0.02316 -0.02853 0.48030 0.00000 0.00000 3 3S 0.06003 0.06255 -2.64766 0.00000 0.00000 4 4S 0.07697 0.15184 3.10114 0.00000 0.00000 5 5S -0.13167 -0.33093 -1.69493 0.00000 0.00000 6 6S -0.42524 -0.66897 0.79732 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 -2.18819 8 7PY 0.00000 0.00000 0.00000 -2.18819 0.00000 9 7PZ 0.36863 -0.12637 -0.00025 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 -1.75291 11 8PY 0.00000 0.00000 0.00000 -1.75291 0.00000 12 8PZ -0.08017 0.04091 -0.00953 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 2.31722 14 9PY 0.00000 0.00000 0.00000 2.31722 0.00000 15 9PZ -1.59421 0.28280 -0.07309 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 -1.08216 17 10PY 0.00000 0.00000 0.00000 -1.08216 0.00000 18 10PZ 2.24674 0.76514 0.26236 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.28323 20 11PY 0.00000 0.00000 0.00000 0.28323 0.00000 21 11PZ -0.54270 0.22650 -0.20909 0.00000 0.00000 22 12D 0 -0.66447 -0.70837 -0.08680 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00708 24 12D-1 0.00000 0.00000 0.00000 0.00708 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.62456 -1.05959 -0.03959 0.00000 0.00000 28 2S 0.25757 2.26515 0.22848 0.00000 0.00000 29 3S 0.03730 -0.39524 -0.33869 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.02965 31 4PY 0.00000 0.00000 0.00000 0.02965 0.00000 32 4PZ 0.90318 1.25232 0.18978 0.00000 0.00000 31 32 V V Eigenvalues -- 25.55343 215.47439 1 1 Cl 1S -0.00137 -1.54179 2 2S -0.00417 1.91552 3 3S 0.03110 -1.44079 4 4S -0.05037 0.96578 5 5S 0.06174 -0.38227 6 6S -0.07932 0.17974 7 7PX 0.00000 0.00000 8 7PY 0.00000 0.00000 9 7PZ -2.20622 0.00618 10 8PX 0.00000 0.00000 11 8PY 0.00000 0.00000 12 8PZ -1.76013 0.00333 13 9PX 0.00000 0.00000 14 9PY 0.00000 0.00000 15 9PZ 2.37381 -0.02026 16 10PX 0.00000 0.00000 17 10PY 0.00000 0.00000 18 10PZ -1.17956 0.05314 19 11PX 0.00000 0.00000 20 11PY 0.00000 0.00000 21 11PZ 0.34890 -0.04712 22 12D 0 0.03228 -0.01550 23 12D+1 0.00000 0.00000 24 12D-1 0.00000 0.00000 25 12D+2 0.00000 0.00000 26 12D-2 0.00000 0.00000 27 2 H 1S -0.05066 -0.00767 28 2S -0.11559 0.04331 29 3S 0.17034 -0.07532 30 4PX 0.00000 0.00000 31 4PY 0.00000 0.00000 32 4PZ -0.00771 0.03517 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 0.37147 2 2S 0.62656 1.09364 3 3S -0.12596 -0.35463 0.59445 4 4S -0.18420 -0.49659 0.79373 1.09407 5 5S 0.03746 0.10826 -0.23424 -0.47074 0.84303 6 6S 0.04580 0.13113 -0.26303 -0.47922 0.71420 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ -0.00202 -0.00581 0.01241 0.02107 -0.03133 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00074 0.00220 -0.00484 -0.00823 0.01218 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00218 0.00622 -0.01326 -0.02330 0.03545 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00625 0.01816 -0.03791 -0.06521 0.09131 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00223 0.00641 -0.01425 -0.02724 0.04744 22 12D 0 0.00030 0.00084 -0.00181 -0.00464 0.01042 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00287 0.00812 -0.01579 -0.03109 0.05062 28 2S 0.00176 0.00492 -0.00827 -0.01637 0.02308 29 3S -0.00270 -0.00780 0.01488 0.02391 -0.02587 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00179 0.00514 -0.00989 -0.01736 0.02307 6 7 8 9 10 6 6S 0.64724 7 7PX 0.00000 1.39983 8 7PY 0.00000 0.00000 1.39983 9 7PZ -0.07665 0.00000 0.00000 1.36786 10 8PX 0.00000 -0.47845 0.00000 0.00000 0.16367 11 8PY 0.00000 0.00000 -0.47845 0.00000 0.00000 12 8PZ 0.02886 0.00000 0.00000 -0.46572 0.00000 13 9PX 0.00000 -0.03578 0.00000 0.00000 0.01678 14 9PY 0.00000 0.00000 -0.03578 0.00000 0.00000 15 9PZ 0.08792 0.00000 0.00000 0.00091 0.00000 16 10PX 0.00000 -0.26279 0.00000 0.00000 0.09921 17 10PY 0.00000 0.00000 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0.00000 0.30074 0.00000 18 10PZ 0.00000 0.05918 0.00000 0.00000 0.18335 19 11PX 0.00000 0.00000 0.18242 0.00000 0.00000 20 11PY 0.05990 0.00000 0.00000 0.18242 0.00000 21 11PZ 0.00000 0.02377 0.00000 0.00000 0.07431 22 12D 0 0.00000 -0.00633 0.00000 0.00000 -0.02119 23 12D+1 0.00000 0.00000 -0.00884 0.00000 0.00000 24 12D-1 -0.00266 0.00000 0.00000 -0.00884 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 -0.02489 0.00000 0.00000 -0.07806 28 2S 0.00000 -0.04487 0.00000 0.00000 -0.13943 29 3S 0.00000 -0.00700 0.00000 0.00000 -0.02182 30 4PX 0.00000 0.00000 0.01391 0.00000 0.00000 31 4PY 0.00460 0.00000 0.00000 0.01391 0.00000 32 4PZ 0.00000 -0.00478 0.00000 0.00000 -0.01446 16 17 18 19 20 16 10PX 0.65674 17 10PY 0.00000 0.65674 18 10PZ 0.00000 0.00000 0.34489 19 11PX 0.39825 0.00000 0.00000 0.24150 20 11PY 0.00000 0.39825 0.00000 0.00000 0.24150 21 11PZ 0.00000 0.00000 0.13996 0.00000 0.00000 22 12D 0 0.00000 0.00000 -0.03905 0.00000 0.00000 23 12D+1 -0.01920 0.00000 0.00000 -0.01164 0.00000 24 12D-1 0.00000 -0.01920 0.00000 0.00000 -0.01164 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00000 -0.14400 0.00000 0.00000 28 2S 0.00000 0.00000 -0.25937 0.00000 0.00000 29 3S 0.00000 0.00000 -0.04154 0.00000 0.00000 30 4PX 0.03039 0.00000 0.00000 0.01843 0.00000 31 4PY 0.00000 0.03039 0.00000 0.00000 0.01843 32 4PZ 0.00000 0.00000 -0.02629 0.00000 0.00000 21 22 23 24 25 21 11PZ 0.05696 22 12D 0 -0.01559 0.00495 23 12D+1 0.00000 0.00000 0.00056 24 12D-1 0.00000 0.00000 0.00000 0.00056 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S -0.05737 0.01856 0.00000 0.00000 0.00000 28 2S -0.10418 0.03170 0.00000 0.00000 0.00000 29 3S -0.01700 0.00432 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 -0.00089 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00089 0.00000 32 4PZ -0.01032 0.00374 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 2 H 1S 0.00000 0.06984 28 2S 0.00000 0.11840 0.20559 29 3S 0.00000 0.01564 0.02943 0.00535 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00141 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.01429 0.02323 0.00257 0.00000 31 32 31 4PY 0.00141 32 4PZ 0.00000 0.00314 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 0.37147 2 2S 0.45397 1.09364 3 3S -0.02879 -0.20981 0.59445 4 4S -0.02158 -0.16980 0.67583 1.09407 5 5S 0.00143 0.01293 -0.09230 -0.31619 0.84303 6 6S 0.00076 0.00690 -0.04866 -0.16891 0.57171 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00000 -0.00002 -0.00021 0.00438 28 2S 0.00001 0.00006 -0.00036 -0.00148 0.00643 29 3S -0.00002 -0.00015 0.00100 0.00317 -0.00951 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00004 -0.00032 -0.00138 0.00610 6 7 8 9 10 6 6S 0.64724 7 7PX 0.00000 1.39983 8 7PY 0.00000 0.00000 1.39983 9 7PZ 0.00000 0.00000 0.00000 1.36786 10 8PX 0.00000 0.24859 0.00000 0.00000 0.16367 11 8PY 0.00000 0.00000 0.24859 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.24198 0.00000 13 9PX 0.00000 -0.02187 0.00000 0.00000 0.00243 14 9PY 0.00000 0.00000 -0.02187 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00055 0.00000 16 10PX 0.00000 -0.07215 0.00000 0.00000 0.01260 17 10PY 0.00000 0.00000 -0.07215 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 -0.04392 0.00000 19 11PX 0.00000 -0.01133 0.00000 0.00000 0.00241 20 11PY 0.00000 0.00000 -0.01133 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 -0.00459 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S -0.00098 0.00000 0.00000 -0.00071 0.00000 28 2S -0.03001 0.00000 0.00000 -0.00696 0.00000 29 3S -0.02237 0.00000 0.00000 -0.00054 0.00000 30 4PX 0.00000 -0.00017 0.00000 0.00000 0.00005 31 4PY 0.00000 0.00000 -0.00017 0.00000 0.00000 32 4PZ 0.00263 0.00000 0.00000 -0.00112 0.00000 11 12 13 14 15 11 8PY 0.16367 12 8PZ 0.00000 0.15863 13 9PX 0.00000 0.00000 0.14324 14 9PY 0.00243 0.00000 0.00000 0.14324 15 9PZ 0.00000 0.00034 0.00000 0.00000 0.10344 16 10PX 0.00000 0.00000 0.22433 0.00000 0.00000 17 10PY 0.01260 0.00000 0.00000 0.22433 0.00000 18 10PZ 0.00000 0.00752 0.00000 0.00000 0.13676 19 11PX 0.00000 0.00000 0.04893 0.00000 0.00000 20 11PY 0.00241 0.00000 0.00000 0.04893 0.00000 21 11PZ 0.00000 0.00096 0.00000 0.00000 0.01993 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00024 0.00000 0.00000 0.00712 28 2S 0.00000 0.00147 0.00000 0.00000 0.03027 29 3S 0.00000 0.00012 0.00000 0.00000 0.00246 30 4PX 0.00000 0.00000 0.00103 0.00000 0.00000 31 4PY 0.00005 0.00000 0.00000 0.00103 0.00000 32 4PZ 0.00000 0.00025 0.00000 0.00000 0.00444 16 17 18 19 20 16 10PX 0.65674 17 10PY 0.00000 0.65674 18 10PZ 0.00000 0.00000 0.34489 19 11PX 0.25182 0.00000 0.00000 0.24150 20 11PY 0.00000 0.25182 0.00000 0.00000 0.24150 21 11PZ 0.00000 0.00000 0.08850 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00000 0.04402 0.00000 0.00000 28 2S 0.00000 0.00000 0.12606 0.00000 0.00000 29 3S 0.00000 0.00000 0.01213 0.00000 0.00000 30 4PX 0.00588 0.00000 0.00000 0.00379 0.00000 31 4PY 0.00000 0.00588 0.00000 0.00000 0.00379 32 4PZ 0.00000 0.00000 0.01020 0.00000 0.00000 21 22 23 24 25 21 11PZ 0.05696 22 12D 0 0.00000 0.00495 23 12D+1 0.00000 0.00000 0.00056 24 12D-1 0.00000 0.00000 0.00000 0.00056 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.01819 0.00419 0.00000 0.00000 0.00000 28 2S 0.06248 0.00684 0.00000 0.00000 0.00000 29 3S 0.00968 0.00020 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00020 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00020 0.00000 32 4PZ 0.00029 0.00121 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 2 H 1S 0.00000 0.06984 28 2S 0.00000 0.08363 0.20559 29 3S 0.00000 0.00585 0.02322 0.00535 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00141 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 4PY 0.00141 32 4PZ 0.00000 0.00314 Gross orbital populations: 1 1 1 Cl 1S 0.77725 2 2S 1.18778 3 3S 0.89101 4 4S 1.09352 5 5S 1.02802 6 6S 0.95830 7 7PX 1.54289 8 7PY 1.54289 9 7PZ 1.55255 10 8PX 0.42974 11 8PY 0.42974 12 8PZ 0.41149 13 9PX 0.39808 14 9PY 0.39808 15 9PZ 0.30532 16 10PX 1.07922 17 10PY 1.07922 18 10PZ 0.72616 19 11PX 0.53712 20 11PY 0.53712 21 11PZ 0.25239 22 12D 0 0.01738 23 12D+1 0.00076 24 12D-1 0.00076 25 12D+2 0.00000 26 12D-2 0.00000 27 2 H 1S 0.23554 28 2S 0.50723 29 3S 0.03059 30 4PX 0.01218 31 4PY 0.01218 32 4PZ 0.02547 Condensed to atoms (all electrons): 1 2 1 Cl 16.865725 0.311071 2 H 0.311071 0.512133 Mulliken charges: 1 1 Cl -0.176796 2 H 0.176796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 34.7301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4245 Tot= 1.4245 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3060 YY= -14.3060 ZZ= -10.5522 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2513 YY= -1.2513 ZZ= 2.5025 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9097 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3273 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3273 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0632 YYYY= -18.0632 ZZZZ= -14.8851 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.0211 XXZZ= -6.1927 YYZZ= -6.1927 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.973653136457D+00 E-N=-1.109418474158D+03 KE= 4.597218106957D+02 Symmetry A1 KE= 3.682452348580D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.573828791882D+01 Symmetry B2 KE= 4.573828791882D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.566313 137.005668 2 O -9.480854 21.496413 3 O -7.245371 20.532834 4 O -7.235614 20.550955 5 O -7.235614 20.550955 6 O -0.854018 3.017578 7 O -0.480459 2.070124 8 O -0.339899 2.318189 9 O -0.339899 2.318189 10 V -0.009740 1.251518 11 V 0.180963 0.727793 12 V 0.276352 1.419372 13 V 0.276352 1.419372 14 V 0.287939 1.751343 15 V 0.720759 3.491447 16 V 0.734394 2.296555 17 V 0.734394 2.296555 18 V 0.855506 2.625000 19 V 0.855506 2.625000 20 V 0.989361 2.700651 21 V 1.454436 2.519790 22 V 1.454436 2.519790 23 V 1.974648 5.760352 24 V 2.099118 8.362643 25 V 2.099118 8.362643 26 V 2.247071 6.195297 27 V 2.371727 4.183177 28 V 9.526614 37.091422 29 V 25.357304 43.036339 30 V 25.357304 43.036339 31 V 25.553427 43.523274 32 V 215.474392 552.816435 Total kinetic energy from orbitals= 4.597218106957D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 3362 in NPA, 4542 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.48945 2 Cl 1 S Cor( 2S) 1.99980 -10.33999 3 Cl 1 S Val( 3S) 1.89821 -0.97128 4 Cl 1 S Ryd( 4S) 0.00026 1.04879 5 Cl 1 S Ryd( 5S) 0.00000 20.76658 6 Cl 1 S Ryd( 6S) 0.00000 203.72851 7 Cl 1 px Cor( 2p) 2.00000 -7.22898 8 Cl 1 px Val( 3p) 1.99748 -0.34511 9 Cl 1 px Ryd( 4p) 0.00040 0.52940 10 Cl 1 px Ryd( 5p) 0.00000 4.28979 11 Cl 1 px Ryd( 6p) 0.00000 22.90211 12 Cl 1 py Cor( 2p) 2.00000 -7.22898 13 Cl 1 py Val( 3p) 1.99748 -0.34511 14 Cl 1 py Ryd( 4p) 0.00040 0.52940 15 Cl 1 py Ryd( 5p) 0.00000 4.28979 16 Cl 1 py Ryd( 6p) 0.00000 22.90211 17 Cl 1 pz Cor( 2p) 1.99995 -7.23670 18 Cl 1 pz Val( 3p) 1.35394 -0.30525 19 Cl 1 pz Ryd( 4p) 0.00241 0.53963 20 Cl 1 pz Ryd( 5p) 0.00000 4.66355 21 Cl 1 pz Ryd( 6p) 0.00000 22.84085 22 Cl 1 dxy Ryd( 3d) 0.00000 0.85551 23 Cl 1 dxz Ryd( 3d) 0.00078 0.89331 24 Cl 1 dyz Ryd( 3d) 0.00078 0.89331 25 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.85551 26 Cl 1 dz2 Ryd( 3d) 0.00672 1.24608 27 H 2 S Val( 1S) 0.73480 -0.14748 28 H 2 S Ryd( 3S) 0.00033 1.92116 29 H 2 S Ryd( 2S) 0.00010 0.37795 30 H 2 px Ryd( 2p) 0.00135 1.30557 31 H 2 py Ryd( 2p) 0.00135 1.30557 32 H 2 pz Ryd( 2p) 0.00347 2.04721 WARNING: Population inversion found on atom H 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.25859 9.99974 7.24710 0.01175 17.25859 H 2 0.25859 0.00000 0.73480 0.00660 0.74141 ======================================================================= * Total * 0.00000 9.99974 7.98190 0.01835 18.00000 Natural Population -------------------------------------------------------- Core 9.99974 ( 99.9974% of 10) Valence 7.98190 ( 99.7738% of 8) Natural Minimal Basis 17.98165 ( 99.8980% of 18) Natural Rydberg Basis 0.01835 ( 0.1020% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 5.35)3d( 0.01) H 2 1S( 0.73)2p( 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 17.99681 0.00319 5 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99974 ( 99.997% of 10) Valence Lewis 7.99707 ( 99.963% of 8) ================== ============================ Total Lewis 17.99681 ( 99.982% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00319 ( 0.018% of 18) ================== ============================ Total non-Lewis 0.00319 ( 0.018% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - H 2 ( 63.09%) 0.7943*Cl 1 s( 13.65%)p 6.29( 85.83%)d 0.04( 0.53%) 0.0000 0.0000 -0.3692 -0.0138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9255 -0.0419 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0725 ( 36.91%) 0.6075* H 2 s( 99.54%)p 0.00( 0.46%) -0.9977 0.0000 0.0000 0.0000 0.0000 -0.0682 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99980) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 6. (1.99995) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.99977) LP ( 1)Cl 1 s( 86.32%)p 0.16( 13.67%)d 0.00( 0.00%) 0.0000 0.0000 0.9291 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3696 -0.0098 -0.0001 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0062 8. (1.99865) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0000 9. (1.99865) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 10. (0.00001) RY*( 1)Cl 1 s( 0.54%)p 3.16( 1.71%)d99.99( 97.75%) 11. (0.00000) RY*( 2)Cl 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 12. (0.00000) RY*( 3)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 0.01%)p 1.00( 99.71%)d 0.00( 0.28%) 20. (0.00000) RY*(11)Cl 1 s( 0.00%)p 1.00( 99.19%)d 0.01( 0.81%) 21. (0.00000) RY*(12)Cl 1 s( 0.00%)p 1.00( 99.88%)d 0.00( 0.11%) 22. (0.00000) RY*(13)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(14)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 24. (0.00000) RY*(15)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 25. (0.00000) RY*(16)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(17)Cl 1 s( 99.48%)p 0.00( 0.01%)d 0.01( 0.51%) 27. (0.00135) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 28. (0.00135) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 29. (0.00034) RY*( 3) H 2 s( 97.84%)p 0.02( 2.16%) -0.0100 0.9885 -0.0353 0.0000 0.0000 0.1469 30. (0.00013) RY*( 4) H 2 s( 77.23%)p 0.29( 22.77%) 0.0326 0.1024 0.8722 0.0000 0.0000 -0.4772 31. (0.00000) RY*( 5) H 2 s( 25.39%)p 2.94( 74.61%) 32. (0.00000) BD*( 1)Cl 1 - H 2 ( 36.91%) 0.6075*Cl 1 s( 13.65%)p 6.29( 85.83%)d 0.04( 0.53%) ( 63.09%) -0.7943* H 2 s( 99.54%)p 0.00( 0.46%) 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 ======================================================================================== 8. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 2)Cl 1 / 29. RY*( 3) H 2 1.13 12.15 0.104 7. LP ( 1)Cl 1 / 29. RY*( 3) H 2 0.68 2.72 0.038 8. LP ( 2)Cl 1 / 27. RY*( 1) H 2 1.39 1.65 0.043 9. LP ( 3)Cl 1 / 28. RY*( 2) H 2 1.39 1.65 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1)Cl 1 - H 2 2.00000 -0.65428 2. CR ( 1)Cl 1 2.00000 -100.48946 3. CR ( 2)Cl 1 1.99980 -10.34004 29(v) 4. CR ( 3)Cl 1 2.00000 -7.22897 5. CR ( 4)Cl 1 2.00000 -7.22897 6. CR ( 5)Cl 1 1.99995 -7.23670 7. LP ( 1)Cl 1 1.99977 -0.90475 29(v) 8. LP ( 2)Cl 1 1.99865 -0.34542 27(v) 9. LP ( 3)Cl 1 1.99865 -0.34542 28(v) 10. RY*( 1)Cl 1 0.00001 1.19414 11. RY*( 2)Cl 1 0.00000 20.76305 12. RY*( 3)Cl 1 0.00000 203.73076 13. RY*( 4)Cl 1 0.00000 0.52953 14. RY*( 5)Cl 1 0.00000 4.28979 15. RY*( 6)Cl 1 0.00000 22.90211 16. RY*( 7)Cl 1 0.00000 0.52953 17. RY*( 8)Cl 1 0.00000 4.28979 18. RY*( 9)Cl 1 0.00000 22.90211 19. RY*( 10)Cl 1 0.00000 0.53148 20. RY*( 11)Cl 1 0.00000 4.68969 21. RY*( 12)Cl 1 0.00000 22.83960 22. RY*( 13)Cl 1 0.00000 0.85551 23. RY*( 14)Cl 1 0.00000 0.89349 24. RY*( 15)Cl 1 0.00000 0.89349 25. RY*( 16)Cl 1 0.00000 0.85551 26. RY*( 17)Cl 1 0.00000 1.06878 27. RY*( 1) H 2 0.00135 1.30557 28. RY*( 2) H 2 0.00135 1.30557 29. RY*( 3) H 2 0.00034 1.81067 30. RY*( 4) H 2 0.00013 0.96893 31. RY*( 5) H 2 0.00000 1.56263 32. BD*( 1)Cl 1 - H 2 0.00000 0.15565 ------------------------------- Total Lewis 17.99681 ( 99.9823%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00319 ( 0.0177%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.001822440 2 1 0.000000000 0.000000000 0.001822440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822440 RMS 0.001052186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001822440 RMS 0.001822440 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.30863 ITU= 0 Eigenvalues --- 0.30863 RFO step: Lambda=-1.07609832D-05 EMin= 3.08630926D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00417526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43775 -0.00182 0.00000 -0.00590 -0.00590 2.43184 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.001822 0.000300 NO Maximum Displacement 0.002952 0.001800 NO RMS Displacement 0.004175 0.001200 NO Predicted change in Energy=-5.380679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.070104 2 1 0 0.000000 0.000000 -1.216771 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.071493 2 1 0 0.000000 0.000000 -1.215382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.5291954 311.5291954 Standard basis: 6-311G(d,p) (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 57 primitive gaussians, 33 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9905857374 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 6.25D-02 NBF= 17 1 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 17 1 7 7 Initial guess from the checkpoint file: "H:\1styearlab\HCl_yts15.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1026753. 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) = -460.833469095 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000049519 2 1 0.000000000 0.000000000 -0.000049519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049519 RMS 0.000028590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049519 RMS 0.000049519 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.25D-06 DEPred=-5.38D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 5.90D-03 DXNew= 5.0454D-01 1.7714D-02 Trust test= 9.76D-01 RLast= 5.90D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.31703 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.31703 RFO step: Lambda= 0.00000000D+00 EMin= 3.17027992D-01 Quartic linear search produced a step of -0.02624. Iteration 1 RMS(Cart)= 0.00010954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43184 0.00005 0.00015 0.00000 0.00015 2.43200 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.867070D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.070104 2 1 0 0.000000 0.000000 -1.216771 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.071493 2 1 0 0.000000 0.000000 -1.215382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.5291954 311.5291954 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.56616 -9.48079 -7.24529 -7.23554 -7.23554 Alpha occ. eigenvalues -- -0.85451 -0.48086 -0.33998 -0.33998 Alpha virt. eigenvalues -- -0.00888 0.18080 0.27633 0.27633 0.28813 Alpha virt. eigenvalues -- 0.72154 0.73385 0.73385 0.85545 0.85545 Alpha virt. eigenvalues -- 0.99086 1.45620 1.45620 1.97705 2.09915 Alpha virt. eigenvalues -- 2.09915 2.24661 2.37292 9.52923 25.35737 Alpha virt. eigenvalues -- 25.35737 25.55330 215.47751 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.56616 -9.48079 -7.24529 -7.23554 -7.23554 1 1 Cl 1S 0.41161 -0.12180 -0.00081 0.00000 0.00000 2 2S 0.65408 -0.32691 -0.00220 0.00000 0.00000 3 3S 0.01497 0.49713 0.00349 0.00000 0.00000 4 4S -0.00389 0.61168 0.00414 0.00000 0.00000 5 5S 0.00129 0.05492 -0.00002 0.00000 0.00000 6 6S -0.00061 -0.01508 -0.00034 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.80488 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.80488 9 7PZ -0.00011 -0.00528 0.80448 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 -0.27278 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.27278 12 8PZ -0.00002 0.00175 -0.27256 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.05220 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.05220 15 9PZ 0.00014 0.00026 0.05323 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 -0.00078 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.00078 18 10PZ -0.00022 -0.00320 -0.00066 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00002 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00002 21 11PZ 0.00017 0.00327 0.00014 0.00000 0.00000 22 12D 0 0.00005 0.00138 -0.00077 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 -0.00042 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00042 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00002 0.00027 -0.00013 0.00000 0.00000 28 2S -0.00015 -0.00269 0.00036 0.00000 0.00000 29 3S 0.00026 0.00544 0.00001 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00005 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 32 4PZ -0.00012 -0.00215 0.00027 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.85451 -0.48086 -0.33998 -0.33998 -0.00888 1 1 Cl 1S 0.03650 0.01212 0.00000 0.00000 -0.01200 2 2S 0.10441 0.03491 0.00000 0.00000 -0.03513 3 3S -0.21112 -0.07260 0.00000 0.00000 0.07794 4 4S -0.39439 -0.13132 0.00000 0.00000 0.12069 5 5S 0.61510 0.19992 0.00000 0.00000 -0.14561 6 6S 0.48523 0.29671 0.00000 0.00000 -0.87464 7 7PX 0.00000 0.00000 -0.22821 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 -0.22821 0.00000 9 7PZ 0.03622 -0.18831 0.00000 0.00000 -0.11558 10 8PX 0.00000 0.00000 0.08620 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.08620 0.00000 12 8PZ -0.01293 0.06976 0.00000 0.00000 0.04441 13 9PX 0.00000 0.00000 0.26247 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.26247 0.00000 15 9PZ -0.04184 0.21735 0.00000 0.00000 0.13720 16 10PX 0.00000 0.00000 0.57303 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.57303 0.00000 18 10PZ -0.05882 0.41083 0.00000 0.00000 0.34501 19 11PX 0.00000 0.00000 0.34744 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.34744 0.00000 21 11PZ -0.01618 0.16774 0.00000 0.00000 0.73668 22 12D 0 0.02275 -0.04434 0.00000 0.00000 0.06968 23 12D+1 0.00000 0.00000 -0.01681 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 -0.01681 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.09407 -0.16192 0.00000 0.00000 0.12343 28 2S 0.11623 -0.29882 0.00000 0.00000 0.28239 29 3S -0.00501 -0.05078 0.00000 0.00000 1.39110 30 4PX 0.00000 0.00000 0.02661 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.02661 0.00000 32 4PZ 0.02810 -0.02797 0.00000 0.00000 -0.01638 11 12 13 14 15 V V V V V Eigenvalues -- 0.18080 0.27633 0.27633 0.28813 0.72154 1 1 Cl 1S -0.00096 0.00000 0.00000 -0.00686 -0.03285 2 2S -0.00301 0.00000 0.00000 -0.01944 -0.08974 3 3S 0.00856 0.00000 0.00000 0.03760 0.14435 4 4S 0.00182 0.00000 0.00000 0.09538 0.60265 5 5S 0.07371 0.00000 0.00000 -0.25824 -2.21436 6 6S -0.12500 0.00000 0.00000 -0.16610 2.61188 7 7PX 0.00000 0.14314 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.14314 0.00000 0.00000 9 7PZ -0.00809 0.00000 0.00000 0.15130 -0.05910 10 8PX 0.00000 -0.06612 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.06612 0.00000 0.00000 12 8PZ 0.00345 0.00000 0.00000 -0.06991 0.01657 13 9PX 0.00000 -0.10061 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 -0.10061 0.00000 0.00000 15 9PZ -0.00250 0.00000 0.00000 -0.09711 0.15864 16 10PX 0.00000 -0.92929 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.92929 0.00000 0.00000 18 10PZ 0.06004 0.00000 0.00000 -1.03149 -0.05329 19 11PX 0.00000 1.23457 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 1.23457 0.00000 0.00000 21 11PZ 0.65247 0.00000 0.00000 1.39936 -0.71098 22 12D 0 0.16394 0.00000 0.00000 -0.04867 -0.16815 23 12D+1 0.00000 0.01241 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.01241 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.12510 0.00000 0.00000 -0.08028 0.08634 28 2S 1.22996 0.00000 0.00000 -0.54512 0.06881 29 3S -0.99795 0.00000 0.00000 1.13037 -1.34208 30 4PX 0.00000 -0.00195 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00195 0.00000 0.00000 32 4PZ 0.06022 0.00000 0.00000 -0.01697 -0.21225 16 17 18 19 20 V V V V V Eigenvalues -- 0.73385 0.73385 0.85545 0.85545 0.99086 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01213 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03313 3 3S 0.00000 0.00000 0.00000 0.00000 0.05327 4 4S 0.00000 0.00000 0.00000 0.00000 0.22919 5 5S 0.00000 0.00000 0.00000 0.00000 -0.84451 6 6S 0.00000 0.00000 0.00000 0.00000 0.94278 7 7PX 0.00000 -0.01509 0.00000 0.00000 0.00000 8 7PY -0.01509 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.02364 10 8PX 0.00000 0.00683 0.00000 0.00000 0.00000 11 8PY 0.00683 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00105 0.00000 32 4PZ 0.00000 0.00025 0.00000 0.00000 0.00448 16 17 18 19 20 16 10PX 0.65672 17 10PY 0.00000 0.65672 18 10PZ 0.00000 0.00000 0.34450 19 11PX 0.25178 0.00000 0.00000 0.24143 20 11PY 0.00000 0.25178 0.00000 0.00000 0.24143 21 11PZ 0.00000 0.00000 0.08834 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00000 0.04432 0.00000 0.00000 28 2S 0.00000 0.00000 0.12630 0.00000 0.00000 29 3S 0.00000 0.00000 0.01202 0.00000 0.00000 30 4PX 0.00594 0.00000 0.00000 0.00382 0.00000 31 4PY 0.00000 0.00594 0.00000 0.00000 0.00382 32 4PZ 0.00000 0.00000 0.01019 0.00000 0.00000 21 22 23 24 25 21 11PZ 0.05682 22 12D 0 0.00000 0.00497 23 12D+1 0.00000 0.00000 0.00057 24 12D-1 0.00000 0.00000 0.00000 0.00057 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.01819 0.00424 0.00000 0.00000 0.00000 28 2S 0.06238 0.00686 0.00000 0.00000 0.00000 29 3S 0.00958 0.00020 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00021 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00021 0.00000 32 4PZ 0.00028 0.00121 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 2 H 1S 0.00000 0.07013 28 2S 0.00000 0.08380 0.20562 29 3S 0.00000 0.00579 0.02300 0.00527 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00142 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 4PY 0.00142 32 4PZ 0.00000 0.00315 Gross orbital populations: 1 1 1 Cl 1S 0.77725 2 2S 1.18778 3 3S 0.89100 4 4S 1.09352 5 5S 1.02782 6 6S 0.95802 7 7PX 1.54289 8 7PY 1.54289 9 7PZ 1.55251 10 8PX 0.42974 11 8PY 0.42974 12 8PZ 0.41155 13 9PX 0.39808 14 9PY 0.39808 15 9PZ 0.30581 16 10PX 1.07920 17 10PY 1.07920 18 10PZ 0.72609 19 11PX 0.53702 20 11PY 0.53702 21 11PZ 0.25189 22 12D 0 0.01749 23 12D+1 0.00077 24 12D-1 0.00077 25 12D+2 0.00000 26 12D-2 0.00000 27 2 H 1S 0.23648 28 2S 0.50729 29 3S 0.02998 30 4PX 0.01230 31 4PY 0.01230 32 4PZ 0.02553 Condensed to atoms (all electrons): 1 2 1 Cl 16.864431 0.311687 2 H 0.311687 0.512196 Mulliken charges: 1 1 Cl -0.176117 2 H 0.176117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 34.7027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4218 Tot= 1.4218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3021 YY= -14.3021 ZZ= -10.5598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2474 YY= -1.2474 ZZ= 2.4949 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8951 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3299 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0558 YYYY= -18.0558 ZZZZ= -14.8776 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.0186 XXZZ= -6.1831 YYZZ= -6.1831 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.990585737389D+00 E-N=-1.109455131236D+03 KE= 4.597263955006D+02 Symmetry A1 KE= 3.682500380076D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.573817874652D+01 Symmetry B2 KE= 4.573817874652D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.566164 137.005645 2 O -9.480788 21.496293 3 O -7.245289 20.532720 4 O -7.235545 20.550875 5 O -7.235545 20.550875 6 O -0.854512 3.016220 7 O -0.480855 2.074142 8 O -0.339976 2.318215 9 O -0.339976 2.318215 10 V -0.008876 1.246967 11 V 0.180801 0.728384 12 V 0.276332 1.419204 13 V 0.276332 1.419204 14 V 0.288129 1.754150 15 V 0.721537 3.493702 16 V 0.733854 2.295689 17 V 0.733854 2.295689 18 V 0.855451 2.625000 19 V 0.855451 2.625000 20 V 0.990859 2.701126 21 V 1.456201 2.524007 22 V 1.456201 2.524007 23 V 1.977049 5.792877 24 V 2.099155 8.362176 25 V 2.099155 8.362176 26 V 2.246609 6.155007 27 V 2.372922 4.198687 28 V 9.529231 37.092858 29 V 25.357366 43.036476 30 V 25.357366 43.036476 31 V 25.553302 43.522591 32 V 215.477511 552.819781 Total kinetic energy from orbitals= 4.597263955006D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 3362 in NPA, 4542 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.48682 2 Cl 1 S Cor( 2S) 1.99980 -10.34094 3 Cl 1 S Val( 3S) 1.89744 -0.97220 4 Cl 1 S Ryd( 4S) 0.00027 1.03950 5 Cl 1 S Ryd( 5S) 0.00000 20.62744 6 Cl 1 S Ryd( 6S) 0.00000 203.88055 7 Cl 1 px Cor( 2p) 2.00000 -7.22881 8 Cl 1 px Val( 3p) 1.99745 -0.34527 9 Cl 1 px Ryd( 4p) 0.00040 0.53261 10 Cl 1 px Ryd( 5p) 0.00000 4.25496 11 Cl 1 px Ryd( 6p) 0.00000 22.93374 12 Cl 1 py Cor( 2p) 2.00000 -7.22881 13 Cl 1 py Val( 3p) 1.99745 -0.34527 14 Cl 1 py Ryd( 4p) 0.00040 0.53261 15 Cl 1 py Ryd( 5p) 0.00000 4.25496 16 Cl 1 py Ryd( 6p) 0.00000 22.93374 17 Cl 1 pz Cor( 2p) 1.99994 -7.23650 18 Cl 1 pz Val( 3p) 1.35386 -0.30503 19 Cl 1 pz Ryd( 4p) 0.00244 0.54316 20 Cl 1 pz Ryd( 5p) 0.00000 4.62544 21 Cl 1 pz Ryd( 6p) 0.00000 22.87560 22 Cl 1 dxy Ryd( 3d) 0.00000 0.85545 23 Cl 1 dxz Ryd( 3d) 0.00078 0.89400 24 Cl 1 dyz Ryd( 3d) 0.00078 0.89400 25 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.85545 26 Cl 1 dz2 Ryd( 3d) 0.00675 1.24866 27 H 2 S Val( 1S) 0.73558 -0.14683 28 H 2 S Ryd( 3S) 0.00033 1.91554 29 H 2 S Ryd( 2S) 0.00010 0.38151 30 H 2 px Ryd( 2p) 0.00136 1.30616 31 H 2 py Ryd( 2p) 0.00136 1.30616 32 H 2 pz Ryd( 2p) 0.00348 2.05238 WARNING: Population inversion found on atom H 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.25778 9.99974 7.24620 0.01183 17.25778 H 2 0.25778 0.00000 0.73558 0.00664 0.74222 ======================================================================= * Total * 0.00000 9.99974 7.98178 0.01847 18.00000 Natural Population -------------------------------------------------------- Core 9.99974 ( 99.9974% of 10) Valence 7.98178 ( 99.7723% of 8) Natural Minimal Basis 17.98153 ( 99.8974% of 18) Natural Rydberg Basis 0.01847 ( 0.1026% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 5.35)3d( 0.01) H 2 1S( 0.74)2p( 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 17.99679 0.00321 5 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99974 ( 99.997% of 10) Valence Lewis 7.99704 ( 99.963% of 8) ================== ============================ Total Lewis 17.99679 ( 99.982% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00321 ( 0.018% of 18) ================== ============================ Total non-Lewis 0.00321 ( 0.018% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - H 2 ( 63.05%) 0.7940*Cl 1 s( 13.74%)p 6.24( 85.73%)d 0.04( 0.53%) 0.0000 0.0000 -0.3704 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9250 -0.0421 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0727 ( 36.95%) 0.6079* H 2 s( 99.53%)p 0.00( 0.47%) -0.9977 0.0000 0.0000 0.0000 0.0000 -0.0683 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99980) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 6. (1.99994) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.99977) LP ( 1)Cl 1 s( 86.23%)p 0.16( 13.76%)d 0.00( 0.00%) 0.0000 0.0000 0.9286 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3708 -0.0099 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0063 8. (1.99864) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 9. (1.99864) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 10. (0.00001) RY*( 1)Cl 1 s( 0.57%)p 2.92( 1.66%)d99.99( 97.77%) 11. (0.00000) RY*( 2)Cl 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 12. (0.00000) RY*( 3)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 0.01%)p 1.00( 99.79%)d 0.00( 0.20%) 20. (0.00000) RY*(11)Cl 1 s( 0.01%)p 1.00( 99.16%)d 0.01( 0.84%) 21. (0.00000) RY*(12)Cl 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 22. (0.00000) RY*(13)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(14)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 24. (0.00000) RY*(15)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 25. (0.00000) RY*(16)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(17)Cl 1 s( 99.46%)p 0.00( 0.01%)d 0.01( 0.53%) 27. (0.00136) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 28. (0.00136) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 29. (0.00034) RY*( 3) H 2 s( 97.66%)p 0.02( 2.34%) -0.0105 0.9875 -0.0364 0.0000 0.0000 0.1530 30. (0.00013) RY*( 4) H 2 s( 77.74%)p 0.29( 22.26%) 0.0323 0.1056 0.8747 0.0000 0.0000 -0.4718 31. (0.00000) RY*( 5) H 2 s( 25.07%)p 2.99( 74.93%) 32. (0.00000) BD*( 1)Cl 1 - H 2 ( 36.95%) 0.6079*Cl 1 s( 13.74%)p 6.24( 85.73%)d 0.04( 0.53%) ( 63.05%) -0.7940* H 2 s( 99.53%)p 0.00( 0.47%) 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 ======================================================================================== 8. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 2)Cl 1 / 29. RY*( 3) H 2 1.15 12.14 0.106 7. LP ( 1)Cl 1 / 29. RY*( 3) H 2 0.68 2.71 0.038 8. LP ( 2)Cl 1 / 27. RY*( 1) H 2 1.40 1.65 0.043 9. LP ( 3)Cl 1 / 28. RY*( 2) H 2 1.40 1.65 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1)Cl 1 - H 2 2.00000 -0.65620 2. CR ( 1)Cl 1 2.00000 -100.48682 3. CR ( 2)Cl 1 1.99980 -10.34099 29(v) 4. CR ( 3)Cl 1 2.00000 -7.22881 5. CR ( 4)Cl 1 2.00000 -7.22881 6. CR ( 5)Cl 1 1.99994 -7.23649 7. LP ( 1)Cl 1 1.99977 -0.90530 29(v) 8. LP ( 2)Cl 1 1.99864 -0.34559 27(v) 9. LP ( 3)Cl 1 1.99864 -0.34559 28(v) 10. RY*( 1)Cl 1 0.00001 1.19540 11. RY*( 2)Cl 1 0.00000 20.62364 12. RY*( 3)Cl 1 0.00000 203.88291 13. RY*( 4)Cl 1 0.00000 0.53273 14. RY*( 5)Cl 1 0.00000 4.25496 15. RY*( 6)Cl 1 0.00000 22.93374 16. RY*( 7)Cl 1 0.00000 0.53273 17. RY*( 8)Cl 1 0.00000 4.25496 18. RY*( 9)Cl 1 0.00000 22.93374 19. RY*( 10)Cl 1 0.00000 0.53541 20. RY*( 11)Cl 1 0.00000 4.65074 21. RY*( 12)Cl 1 0.00000 22.87551 22. RY*( 13)Cl 1 0.00000 0.85545 23. RY*( 14)Cl 1 0.00000 0.89419 24. RY*( 15)Cl 1 0.00000 0.89419 25. RY*( 16)Cl 1 0.00000 0.85545 26. RY*( 17)Cl 1 0.00000 1.06002 27. RY*( 1) H 2 0.00136 1.30616 28. RY*( 2) H 2 0.00136 1.30616 29. RY*( 3) H 2 0.00034 1.80129 30. RY*( 4) H 2 0.00013 0.97039 31. RY*( 5) H 2 0.00000 1.57372 32. BD*( 1)Cl 1 - H 2 0.00000 0.15823 ------------------------------- Total Lewis 17.99679 ( 99.9821%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00321 ( 0.0179%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-102|FOpt|RB3LYP|6-311G(d,p)|Cl1H1|YTS15|04- Mar-2016|0||# opt freq b3lyp/6-311g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,0.,0.,0.07010 43506|H,0.,0.,-1.2167710106||Version=EM64W-G09RevD.01|State=1-SG|HF=-4 60.8334691|RMSD=1.818e-009|RMSF=2.859e-005|Dipole=0.,0.,-0.5593813|Qua drupole=-0.9274396,-0.9274396,1.8548791,0.,0.,0.|PG=C*V [C*(H1Cl1)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 14:51:00 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311G(d,p) Fre q ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\HCl_yts15.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,0.0701043506 H,0,0.,0.,-1.2167710106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2869 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.070104 2 1 0 0.000000 0.000000 -1.216771 --------------------------------------------------------------------- Stoichiometry ClH Framework group C*V[C*(HCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.071493 2 1 0 0.000000 0.000000 -1.215382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.5291954 311.5291954 Standard basis: 6-311G(d,p) (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 32 basis functions, 57 primitive gaussians, 33 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9905857374 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 32 RedAO= T EigKep= 6.25D-02 NBF= 17 1 7 7 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 17 1 7 7 Initial guess from the checkpoint file: "H:\1styearlab\HCl_yts15.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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1026753. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -460.833469095 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 32 NOA= 9 NOB= 9 NVA= 23 NVB= 23 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1002234. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 2.30D-15 1.11D-08 XBig12= 8.75D+00 2.69D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.30D-15 1.11D-08 XBig12= 7.79D-01 5.32D-01. 6 vectors produced by pass 2 Test12= 2.30D-15 1.11D-08 XBig12= 6.83D-03 4.11D-02. 6 vectors produced by pass 3 Test12= 2.30D-15 1.11D-08 XBig12= 1.85D-05 1.18D-03. 6 vectors produced by pass 4 Test12= 2.30D-15 1.11D-08 XBig12= 5.53D-08 1.09D-04. 4 vectors produced by pass 5 Test12= 2.30D-15 1.11D-08 XBig12= 2.07D-11 2.34D-06. 1 vectors produced by pass 6 Test12= 2.30D-15 1.11D-08 XBig12= 1.82D-14 4.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 9.06 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 (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.56616 -9.48079 -7.24529 -7.23554 -7.23554 Alpha occ. eigenvalues -- -0.85451 -0.48086 -0.33998 -0.33998 Alpha virt. eigenvalues -- -0.00888 0.18080 0.27633 0.27633 0.28813 Alpha virt. eigenvalues -- 0.72154 0.73385 0.73385 0.85545 0.85545 Alpha virt. eigenvalues -- 0.99086 1.45620 1.45620 1.97705 2.09915 Alpha virt. eigenvalues -- 2.09915 2.24661 2.37292 9.52923 25.35737 Alpha virt. eigenvalues -- 25.35737 25.55330 215.47751 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.56616 -9.48079 -7.24529 -7.23554 -7.23554 1 1 Cl 1S 0.41161 -0.12180 -0.00081 0.00000 0.00000 2 2S 0.65408 -0.32691 -0.00220 0.00000 0.00000 3 3S 0.01497 0.49713 0.00349 0.00000 0.00000 4 4S -0.00389 0.61168 0.00414 0.00000 0.00000 5 5S 0.00129 0.05492 -0.00002 0.00000 0.00000 6 6S -0.00061 -0.01508 -0.00034 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.80488 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.80488 9 7PZ -0.00011 -0.00528 0.80448 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 -0.27278 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 -0.27278 12 8PZ -0.00002 0.00175 -0.27256 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.05220 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.05220 15 9PZ 0.00014 0.00026 0.05323 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 -0.00078 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 -0.00078 18 10PZ -0.00022 -0.00320 -0.00066 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00002 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00002 21 11PZ 0.00017 0.00327 0.00014 0.00000 0.00000 22 12D 0 0.00005 0.00138 -0.00077 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 -0.00042 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.00042 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00002 0.00027 -0.00013 0.00000 0.00000 28 2S -0.00015 -0.00269 0.00036 0.00000 0.00000 29 3S 0.00026 0.00544 0.00001 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00005 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 -0.00005 32 4PZ -0.00012 -0.00215 0.00027 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.85451 -0.48086 -0.33998 -0.33998 -0.00888 1 1 Cl 1S 0.03650 0.01212 0.00000 0.00000 -0.01200 2 2S 0.10441 0.03491 0.00000 0.00000 -0.03513 3 3S -0.21112 -0.07260 0.00000 0.00000 0.07794 4 4S -0.39439 -0.13132 0.00000 0.00000 0.12069 5 5S 0.61510 0.19992 0.00000 0.00000 -0.14561 6 6S 0.48523 0.29671 0.00000 0.00000 -0.87464 7 7PX 0.00000 0.00000 -0.22821 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 -0.22821 0.00000 9 7PZ 0.03622 -0.18831 0.00000 0.00000 -0.11558 10 8PX 0.00000 0.00000 0.08620 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.08620 0.00000 12 8PZ -0.01293 0.06976 0.00000 0.00000 0.04441 13 9PX 0.00000 0.00000 0.26247 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.26247 0.00000 15 9PZ -0.04184 0.21735 0.00000 0.00000 0.13720 16 10PX 0.00000 0.00000 0.57303 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.57303 0.00000 18 10PZ -0.05882 0.41083 0.00000 0.00000 0.34501 19 11PX 0.00000 0.00000 0.34744 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.34744 0.00000 21 11PZ -0.01618 0.16774 0.00000 0.00000 0.73668 22 12D 0 0.02275 -0.04434 0.00000 0.00000 0.06968 23 12D+1 0.00000 0.00000 -0.01681 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 -0.01681 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.09407 -0.16192 0.00000 0.00000 0.12343 28 2S 0.11623 -0.29882 0.00000 0.00000 0.28239 29 3S -0.00501 -0.05078 0.00000 0.00000 1.39110 30 4PX 0.00000 0.00000 0.02661 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.02661 0.00000 32 4PZ 0.02810 -0.02797 0.00000 0.00000 -0.01638 11 12 13 14 15 V V V V V Eigenvalues -- 0.18080 0.27633 0.27633 0.28813 0.72154 1 1 Cl 1S -0.00096 0.00000 0.00000 -0.00686 -0.03285 2 2S -0.00301 0.00000 0.00000 -0.01944 -0.08974 3 3S 0.00856 0.00000 0.00000 0.03760 0.14435 4 4S 0.00182 0.00000 0.00000 0.09538 0.60265 5 5S 0.07371 0.00000 0.00000 -0.25824 -2.21436 6 6S -0.12500 0.00000 0.00000 -0.16610 2.61188 7 7PX 0.00000 0.14314 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.14314 0.00000 0.00000 9 7PZ -0.00809 0.00000 0.00000 0.15130 -0.05910 10 8PX 0.00000 -0.06612 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 -0.06612 0.00000 0.00000 12 8PZ 0.00345 0.00000 0.00000 -0.06991 0.01657 13 9PX 0.00000 -0.10061 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 -0.10061 0.00000 0.00000 15 9PZ -0.00250 0.00000 0.00000 -0.09711 0.15864 16 10PX 0.00000 -0.92929 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 -0.92929 0.00000 0.00000 18 10PZ 0.06004 0.00000 0.00000 -1.03149 -0.05329 19 11PX 0.00000 1.23457 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 1.23457 0.00000 0.00000 21 11PZ 0.65247 0.00000 0.00000 1.39936 -0.71098 22 12D 0 0.16394 0.00000 0.00000 -0.04867 -0.16815 23 12D+1 0.00000 0.01241 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.01241 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.12510 0.00000 0.00000 -0.08028 0.08634 28 2S 1.22996 0.00000 0.00000 -0.54512 0.06881 29 3S -0.99795 0.00000 0.00000 1.13037 -1.34208 30 4PX 0.00000 -0.00195 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00195 0.00000 0.00000 32 4PZ 0.06022 0.00000 0.00000 -0.01697 -0.21225 16 17 18 19 20 V V V V V Eigenvalues -- 0.73385 0.73385 0.85545 0.85545 0.99086 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01213 2 2S 0.00000 0.00000 0.00000 0.00000 -0.03313 3 3S 0.00000 0.00000 0.00000 0.00000 0.05327 4 4S 0.00000 0.00000 0.00000 0.00000 0.22919 5 5S 0.00000 0.00000 0.00000 0.00000 -0.84451 6 6S 0.00000 0.00000 0.00000 0.00000 0.94278 7 7PX 0.00000 -0.01509 0.00000 0.00000 0.00000 8 7PY -0.01509 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.02364 10 8PX 0.00000 0.00683 0.00000 0.00000 0.00000 11 8PY 0.00683 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 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Eigenvalues -- 1.45620 1.45620 1.97705 2.09915 2.09915 1 1 Cl 1S 0.00000 0.00000 -0.00080 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00145 0.00000 0.00000 3 3S 0.00000 0.00000 -0.00491 0.00000 0.00000 4 4S 0.00000 0.00000 0.04628 0.00000 0.00000 5 5S 0.00000 0.00000 -0.27732 0.00000 0.00000 6 6S 0.00000 0.00000 0.53379 0.00000 0.00000 7 7PX 0.00000 0.05785 0.00000 -0.50612 0.00000 8 7PY 0.05785 0.00000 0.00000 0.00000 -0.50612 9 7PZ 0.00000 0.00000 0.33321 0.00000 0.00000 10 8PX 0.00000 -0.01717 0.00000 0.12411 0.00000 11 8PY -0.01717 0.00000 0.00000 0.00000 0.12411 12 8PZ 0.00000 0.00000 -0.08832 0.00000 0.00000 13 9PX 0.00000 -0.15607 0.00000 1.90080 0.00000 14 9PY -0.15607 0.00000 0.00000 0.00000 1.90080 15 9PZ 0.00000 0.00000 -1.16403 0.00000 0.00000 16 10PX 0.00000 0.04406 0.00000 -1.84944 0.00000 17 10PY 0.04406 0.00000 0.00000 0.00000 -1.84944 18 10PZ 0.00000 0.00000 1.00954 0.00000 0.00000 19 11PX 0.00000 -0.19298 0.00000 0.58283 0.00000 20 11PY -0.19298 0.00000 0.00000 0.00000 0.58283 21 11PZ 0.00000 0.00000 -0.44204 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.25228 0.00000 0.00000 23 12D+1 0.00000 0.58265 0.00000 0.06154 0.00000 24 12D-1 0.58265 0.00000 0.00000 0.00000 0.06154 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00000 -0.99224 0.00000 0.00000 28 2S 0.00000 0.00000 1.25215 0.00000 0.00000 29 3S 0.00000 0.00000 -0.89962 0.00000 0.00000 30 4PX 0.00000 0.97490 0.00000 0.15901 0.00000 31 4PY 0.97490 0.00000 0.00000 0.00000 0.15901 32 4PZ 0.00000 0.00000 -0.40736 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.24661 2.37292 9.52923 25.35737 25.35737 1 1 Cl 1S -0.00768 -0.00986 0.11842 0.00000 0.00000 2 2S -0.02338 -0.02866 0.48030 0.00000 0.00000 3 3S 0.06042 0.06256 -2.64799 0.00000 0.00000 4 4S 0.07857 0.15405 3.10228 0.00000 0.00000 5 5S -0.13571 -0.33743 -1.69720 0.00000 0.00000 6 6S -0.42962 -0.67588 0.79763 0.00000 0.00000 7 7PX 0.00000 0.00000 0.00000 0.00000 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2.26322 0.23120 0.00000 0.00000 29 3S 0.04212 -0.38795 -0.34013 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.02972 31 4PY 0.00000 0.00000 0.00000 0.02972 0.00000 32 4PZ 0.90862 1.26267 0.19237 0.00000 0.00000 31 32 V V Eigenvalues -- 25.55330 215.47751 1 1 Cl 1S -0.00136 -1.54180 2 2S -0.00412 1.91555 3 3S 0.03074 -1.44097 4 4S -0.04978 0.96612 5 5S 0.06145 -0.38278 6 6S -0.08036 0.17986 7 7PX 0.00000 0.00000 8 7PY 0.00000 0.00000 9 7PZ -2.20618 0.00611 10 8PX 0.00000 0.00000 11 8PY 0.00000 0.00000 12 8PZ -1.76013 0.00329 13 9PX 0.00000 0.00000 14 9PY 0.00000 0.00000 15 9PZ 2.37337 -0.02024 16 10PX 0.00000 0.00000 17 10PY 0.00000 0.00000 18 10PZ -1.17794 0.05371 19 11PX 0.00000 0.00000 20 11PY 0.00000 0.00000 21 11PZ 0.34866 -0.04728 22 12D 0 0.03149 -0.01581 23 12D+1 0.00000 0.00000 24 12D-1 0.00000 0.00000 25 12D+2 0.00000 0.00000 26 12D-2 0.00000 0.00000 27 2 H 1S -0.05054 -0.00753 28 2S -0.11482 0.04389 29 3S 0.17066 -0.07566 30 4PX 0.00000 0.00000 31 4PY 0.00000 0.00000 32 4PZ -0.00540 0.03569 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 0.37147 2 2S 0.62656 1.09363 3 3S -0.12596 -0.35462 0.59443 4 4S -0.18419 -0.49657 0.79368 1.09395 5 5S 0.03744 0.10820 -0.23412 -0.47051 0.84267 6 6S 0.04579 0.13111 -0.26298 -0.47911 0.71392 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ -0.00202 -0.00581 0.01241 0.02109 -0.03135 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00074 0.00220 -0.00484 -0.00824 0.01219 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00218 0.00622 -0.01326 -0.02332 0.03546 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00627 0.01821 -0.03801 -0.06542 0.09156 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00223 0.00642 -0.01427 -0.02729 0.04753 22 12D 0 0.00030 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-0.26279 0.00000 0.00000 18 10PZ 0.18681 0.00000 0.00000 -0.16002 0.00000 19 11PX 0.00000 -0.15854 0.00000 0.00000 0.05989 20 11PY 0.00000 0.00000 -0.15854 0.00000 0.00000 21 11PZ 0.08374 0.00000 0.00000 -0.06416 0.00000 22 12D 0 -0.00427 0.00000 0.00000 0.01709 0.00000 23 12D+1 0.00000 0.00700 0.00000 0.00000 -0.00267 24 12D-1 0.00000 0.00000 0.00700 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S -0.00480 0.00000 0.00000 0.06758 0.00000 28 2S -0.06444 0.00000 0.00000 0.12157 0.00000 29 3S -0.03516 0.00000 0.00000 0.01872 0.00000 30 4PX 0.00000 -0.01223 0.00000 0.00000 0.00462 31 4PY 0.00000 0.00000 -0.01223 0.00000 0.00000 32 4PZ 0.01074 0.00000 0.00000 0.01302 0.00000 11 12 13 14 15 11 8PY 0.16367 12 8PZ 0.00000 0.15865 13 9PX 0.00000 0.00000 0.14323 14 9PY 0.01677 0.00000 0.00000 0.14323 15 9PZ 0.00000 0.00239 0.00000 0.00000 0.10365 16 10PX 0.00000 0.00000 0.30073 0.00000 0.00000 17 10PY 0.09921 0.00000 0.00000 0.30073 0.00000 18 10PZ 0.00000 0.05919 0.00000 0.00000 0.18344 19 11PX 0.00000 0.00000 0.18239 0.00000 0.00000 20 11PY 0.05989 0.00000 0.00000 0.18239 0.00000 21 11PZ 0.00000 0.02376 0.00000 0.00000 0.07429 22 12D 0 0.00000 -0.00635 0.00000 0.00000 -0.02126 23 12D+1 0.00000 0.00000 -0.00887 0.00000 0.00000 24 12D-1 -0.00267 0.00000 0.00000 -0.00887 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 -0.02495 0.00000 0.00000 -0.07827 28 2S 0.00000 -0.04491 0.00000 0.00000 -0.13959 29 3S 0.00000 -0.00694 0.00000 0.00000 -0.02165 30 4PX 0.00000 0.00000 0.01397 0.00000 0.00000 31 4PY 0.00462 0.00000 0.00000 0.01397 0.00000 32 4PZ 0.00000 -0.00478 0.00000 0.00000 -0.01448 16 17 18 19 20 16 10PX 0.65672 17 10PY 0.00000 0.65672 18 10PZ 0.00000 0.00000 0.34450 19 11PX 0.39818 0.00000 0.00000 0.24143 20 11PY 0.00000 0.39818 0.00000 0.00000 0.24143 21 11PZ 0.00000 0.00000 0.13971 0.00000 0.00000 22 12D 0 0.00000 0.00000 -0.03911 0.00000 0.00000 23 12D+1 -0.01926 0.00000 0.00000 -0.01168 0.00000 24 12D-1 0.00000 -0.01926 0.00000 0.00000 -0.01168 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00000 -0.14411 0.00000 0.00000 28 2S 0.00000 0.00000 -0.25918 0.00000 0.00000 29 3S 0.00000 0.00000 -0.04117 0.00000 0.00000 30 4PX 0.03050 0.00000 0.00000 0.01849 0.00000 31 4PY 0.00000 0.03050 0.00000 0.00000 0.01849 32 4PZ 0.00000 0.00000 -0.02628 0.00000 0.00000 21 22 23 24 25 21 11PZ 0.05682 22 12D 0 -0.01560 0.00497 23 12D+1 0.00000 0.00000 0.00057 24 12D-1 0.00000 0.00000 0.00000 0.00057 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S -0.05736 0.01864 0.00000 0.00000 0.00000 28 2S -0.10403 0.03178 0.00000 0.00000 0.00000 29 3S -0.01684 0.00429 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 -0.00089 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00089 0.00000 32 4PZ -0.01031 0.00375 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 2 H 1S 0.00000 0.07013 28 2S 0.00000 0.11863 0.20562 29 3S 0.00000 0.01550 0.02915 0.00527 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00142 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.01434 0.02326 0.00254 0.00000 31 32 31 4PY 0.00142 32 4PZ 0.00000 0.00315 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 0.37147 2 2S 0.45397 1.09363 3 3S -0.02879 -0.20980 0.59443 4 4S -0.02158 -0.16979 0.67578 1.09395 5 5S 0.00143 0.01292 -0.09225 -0.31603 0.84267 6 6S 0.00076 0.00690 -0.04865 -0.16887 0.57149 7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00000 -0.00002 -0.00021 0.00447 28 2S 0.00001 0.00006 -0.00037 -0.00150 0.00650 29 3S -0.00002 -0.00015 0.00100 0.00319 -0.00954 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00004 -0.00033 -0.00141 0.00616 6 7 8 9 10 6 6S 0.64744 7 7PX 0.00000 1.39982 8 7PY 0.00000 0.00000 1.39982 9 7PZ 0.00000 0.00000 0.00000 1.36797 10 8PX 0.00000 0.24859 0.00000 0.00000 0.16367 11 8PY 0.00000 0.00000 0.24859 0.00000 0.00000 12 8PZ 0.00000 0.00000 0.00000 0.24200 0.00000 13 9PX 0.00000 -0.02186 0.00000 0.00000 0.00242 14 9PY 0.00000 0.00000 -0.02186 0.00000 0.00000 15 9PZ 0.00000 0.00000 0.00000 0.00046 0.00000 16 10PX 0.00000 -0.07215 0.00000 0.00000 0.01260 17 10PY 0.00000 0.00000 -0.07215 0.00000 0.00000 18 10PZ 0.00000 0.00000 0.00000 -0.04394 0.00000 19 11PX 0.00000 -0.01133 0.00000 0.00000 0.00241 20 11PY 0.00000 0.00000 -0.01133 0.00000 0.00000 21 11PZ 0.00000 0.00000 0.00000 -0.00458 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S -0.00099 0.00000 0.00000 -0.00073 0.00000 28 2S -0.03029 0.00000 0.00000 -0.00701 0.00000 29 3S -0.02239 0.00000 0.00000 -0.00054 0.00000 30 4PX 0.00000 -0.00018 0.00000 0.00000 0.00005 31 4PY 0.00000 0.00000 -0.00018 0.00000 0.00000 32 4PZ 0.00263 0.00000 0.00000 -0.00113 0.00000 11 12 13 14 15 11 8PY 0.16367 12 8PZ 0.00000 0.15865 13 9PX 0.00000 0.00000 0.14323 14 9PY 0.00242 0.00000 0.00000 0.14323 15 9PZ 0.00000 0.00035 0.00000 0.00000 0.10365 16 10PX 0.00000 0.00000 0.22431 0.00000 0.00000 17 10PY 0.01260 0.00000 0.00000 0.22431 0.00000 18 10PZ 0.00000 0.00752 0.00000 0.00000 0.13683 19 11PX 0.00000 0.00000 0.04892 0.00000 0.00000 20 11PY 0.00241 0.00000 0.00000 0.04892 0.00000 21 11PZ 0.00000 0.00095 0.00000 0.00000 0.01992 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00024 0.00000 0.00000 0.00724 28 2S 0.00000 0.00148 0.00000 0.00000 0.03044 29 3S 0.00000 0.00011 0.00000 0.00000 0.00244 30 4PX 0.00000 0.00000 0.00105 0.00000 0.00000 31 4PY 0.00005 0.00000 0.00000 0.00105 0.00000 32 4PZ 0.00000 0.00025 0.00000 0.00000 0.00448 16 17 18 19 20 16 10PX 0.65672 17 10PY 0.00000 0.65672 18 10PZ 0.00000 0.00000 0.34450 19 11PX 0.25178 0.00000 0.00000 0.24143 20 11PY 0.00000 0.25178 0.00000 0.00000 0.24143 21 11PZ 0.00000 0.00000 0.08834 0.00000 0.00000 22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000 23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000 24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.00000 0.00000 0.04432 0.00000 0.00000 28 2S 0.00000 0.00000 0.12630 0.00000 0.00000 29 3S 0.00000 0.00000 0.01202 0.00000 0.00000 30 4PX 0.00594 0.00000 0.00000 0.00382 0.00000 31 4PY 0.00000 0.00594 0.00000 0.00000 0.00382 32 4PZ 0.00000 0.00000 0.01019 0.00000 0.00000 21 22 23 24 25 21 11PZ 0.05682 22 12D 0 0.00000 0.00497 23 12D+1 0.00000 0.00000 0.00057 24 12D-1 0.00000 0.00000 0.00000 0.00057 25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000 26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000 27 2 H 1S 0.01819 0.00424 0.00000 0.00000 0.00000 28 2S 0.06238 0.00686 0.00000 0.00000 0.00000 29 3S 0.00958 0.00020 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00021 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00021 0.00000 32 4PZ 0.00028 0.00121 0.00000 0.00000 0.00000 26 27 28 29 30 26 12D-2 0.00000 27 2 H 1S 0.00000 0.07013 28 2S 0.00000 0.08380 0.20562 29 3S 0.00000 0.00579 0.02300 0.00527 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00142 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 4PY 0.00142 32 4PZ 0.00000 0.00315 Gross orbital populations: 1 1 1 Cl 1S 0.77725 2 2S 1.18778 3 3S 0.89100 4 4S 1.09352 5 5S 1.02782 6 6S 0.95802 7 7PX 1.54289 8 7PY 1.54289 9 7PZ 1.55251 10 8PX 0.42974 11 8PY 0.42974 12 8PZ 0.41155 13 9PX 0.39808 14 9PY 0.39808 15 9PZ 0.30581 16 10PX 1.07920 17 10PY 1.07920 18 10PZ 0.72609 19 11PX 0.53702 20 11PY 0.53702 21 11PZ 0.25189 22 12D 0 0.01749 23 12D+1 0.00077 24 12D-1 0.00077 25 12D+2 0.00000 26 12D-2 0.00000 27 2 H 1S 0.23648 28 2S 0.50729 29 3S 0.02998 30 4PX 0.01230 31 4PY 0.01230 32 4PZ 0.02553 Condensed to atoms (all electrons): 1 2 1 Cl 16.864431 0.311687 2 H 0.311687 0.512196 Mulliken charges: 1 1 Cl -0.176117 2 H 0.176117 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 APT charges: 1 1 Cl -0.213557 2 H 0.213557 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 34.7027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4218 Tot= 1.4218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3021 YY= -14.3021 ZZ= -10.5598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2474 YY= -1.2474 ZZ= 2.4949 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8951 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3299 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.0558 YYYY= -18.0558 ZZZZ= -14.8776 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.0186 XXZZ= -6.1831 YYZZ= -6.1831 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.990585737389D+00 E-N=-1.109455131236D+03 KE= 4.597263955006D+02 Symmetry A1 KE= 3.682500380076D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.573817874652D+01 Symmetry B2 KE= 4.573817874652D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.566164 137.005645 2 O -9.480788 21.496293 3 O -7.245289 20.532720 4 O -7.235545 20.550875 5 O -7.235545 20.550875 6 O -0.854512 3.016220 7 O -0.480855 2.074142 8 O -0.339976 2.318215 9 O -0.339976 2.318215 10 V -0.008876 1.246967 11 V 0.180801 0.728384 12 V 0.276332 1.419204 13 V 0.276332 1.419204 14 V 0.288129 1.754150 15 V 0.721537 3.493702 16 V 0.733854 2.295689 17 V 0.733854 2.295689 18 V 0.855451 2.625000 19 V 0.855451 2.625000 20 V 0.990859 2.701126 21 V 1.456201 2.524007 22 V 1.456201 2.524007 23 V 1.977049 5.792877 24 V 2.099155 8.362176 25 V 2.099155 8.362176 26 V 2.246609 6.155007 27 V 2.372922 4.198687 28 V 9.529231 37.092858 29 V 25.357366 43.036476 30 V 25.357366 43.036476 31 V 25.553302 43.522591 32 V 215.477511 552.819781 Total kinetic energy from orbitals= 4.597263955006D+02 Exact polarizability: 6.868 0.000 6.868 0.000 0.000 13.445 Approx polarizability: 8.230 0.000 8.230 0.000 0.000 19.127 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 3362 in NPA, 4542 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.48682 2 Cl 1 S Cor( 2S) 1.99980 -10.34094 3 Cl 1 S Val( 3S) 1.89744 -0.97220 4 Cl 1 S Ryd( 4S) 0.00027 1.03950 5 Cl 1 S Ryd( 5S) 0.00000 20.62744 6 Cl 1 S Ryd( 6S) 0.00000 203.88056 7 Cl 1 px Cor( 2p) 2.00000 -7.22881 8 Cl 1 px Val( 3p) 1.99745 -0.34527 9 Cl 1 px Ryd( 4p) 0.00040 0.53261 10 Cl 1 px Ryd( 5p) 0.00000 4.25496 11 Cl 1 px Ryd( 6p) 0.00000 22.93374 12 Cl 1 py Cor( 2p) 2.00000 -7.22881 13 Cl 1 py Val( 3p) 1.99745 -0.34527 14 Cl 1 py Ryd( 4p) 0.00040 0.53261 15 Cl 1 py Ryd( 5p) 0.00000 4.25496 16 Cl 1 py Ryd( 6p) 0.00000 22.93374 17 Cl 1 pz Cor( 2p) 1.99994 -7.23650 18 Cl 1 pz Val( 3p) 1.35386 -0.30503 19 Cl 1 pz Ryd( 4p) 0.00244 0.54316 20 Cl 1 pz Ryd( 5p) 0.00000 4.62544 21 Cl 1 pz Ryd( 6p) 0.00000 22.87560 22 Cl 1 dxy Ryd( 3d) 0.00000 0.85545 23 Cl 1 dxz Ryd( 3d) 0.00078 0.89400 24 Cl 1 dyz Ryd( 3d) 0.00078 0.89400 25 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.85545 26 Cl 1 dz2 Ryd( 3d) 0.00675 1.24866 27 H 2 S Val( 1S) 0.73558 -0.14683 28 H 2 S Ryd( 3S) 0.00033 1.91554 29 H 2 S Ryd( 2S) 0.00010 0.38151 30 H 2 px Ryd( 2p) 0.00136 1.30616 31 H 2 py Ryd( 2p) 0.00136 1.30616 32 H 2 pz Ryd( 2p) 0.00348 2.05238 WARNING: Population inversion found on atom H 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.25778 9.99974 7.24620 0.01183 17.25778 H 2 0.25778 0.00000 0.73558 0.00664 0.74222 ======================================================================= * Total * 0.00000 9.99974 7.98178 0.01847 18.00000 Natural Population -------------------------------------------------------- Core 9.99974 ( 99.9974% of 10) Valence 7.98178 ( 99.7723% of 8) Natural Minimal Basis 17.98153 ( 99.8974% of 18) Natural Rydberg Basis 0.01847 ( 0.1026% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 5.35)3d( 0.01) H 2 1S( 0.74)2p( 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 17.99679 0.00321 5 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99974 ( 99.997% of 10) Valence Lewis 7.99704 ( 99.963% of 8) ================== ============================ Total Lewis 17.99679 ( 99.982% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00321 ( 0.018% of 18) ================== ============================ Total non-Lewis 0.00321 ( 0.018% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - H 2 ( 63.05%) 0.7940*Cl 1 s( 13.74%)p 6.24( 85.73%)d 0.04( 0.53%) 0.0000 0.0000 -0.3704 -0.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9250 -0.0421 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0727 ( 36.95%) 0.6079* H 2 s( 99.53%)p 0.00( 0.47%) -0.9977 0.0000 0.0000 0.0000 0.0000 -0.0683 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99980) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 6. (1.99994) CR ( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7. (1.99977) LP ( 1)Cl 1 s( 86.23%)p 0.16( 13.76%)d 0.00( 0.00%) 0.0000 0.0000 0.9286 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3708 -0.0099 -0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0063 8. (1.99864) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 0.0000 9. (1.99864) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0198 0.0000 0.0000 10. (0.00001) RY*( 1)Cl 1 s( 0.57%)p 2.92( 1.66%)d99.99( 97.77%) 11. (0.00000) RY*( 2)Cl 1 s( 99.99%)p 0.00( 0.00%)d 0.00( 0.01%) 12. (0.00000) RY*( 3)Cl 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 13. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 14. (0.00000) RY*( 5)Cl 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 0.01%)p 1.00( 99.79%)d 0.00( 0.20%) 20. (0.00000) RY*(11)Cl 1 s( 0.01%)p 1.00( 99.16%)d 0.01( 0.84%) 21. (0.00000) RY*(12)Cl 1 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 22. (0.00000) RY*(13)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(14)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 24. (0.00000) RY*(15)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 25. (0.00000) RY*(16)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(17)Cl 1 s( 99.46%)p 0.00( 0.01%)d 0.01( 0.53%) 27. (0.00136) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 28. (0.00136) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 29. (0.00034) RY*( 3) H 2 s( 97.66%)p 0.02( 2.34%) -0.0105 0.9875 -0.0364 0.0000 0.0000 0.1530 30. (0.00013) RY*( 4) H 2 s( 77.74%)p 0.29( 22.26%) 0.0323 0.1056 0.8747 0.0000 0.0000 -0.4718 31. (0.00000) RY*( 5) H 2 s( 25.07%)p 2.99( 74.93%) 32. (0.00000) BD*( 1)Cl 1 - H 2 ( 36.95%) 0.6079*Cl 1 s( 13.74%)p 6.24( 85.73%)d 0.04( 0.53%) ( 63.05%) -0.7940* H 2 s( 99.53%)p 0.00( 0.47%) 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 ======================================================================================== 8. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 9. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 3. CR ( 2)Cl 1 / 29. RY*( 3) H 2 1.15 12.14 0.106 7. LP ( 1)Cl 1 / 29. RY*( 3) H 2 0.68 2.71 0.038 8. LP ( 2)Cl 1 / 27. RY*( 1) H 2 1.40 1.65 0.043 9. LP ( 3)Cl 1 / 28. RY*( 2) H 2 1.40 1.65 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (HCl) 1. BD ( 1)Cl 1 - H 2 2.00000 -0.65620 2. CR ( 1)Cl 1 2.00000 -100.48682 3. CR ( 2)Cl 1 1.99980 -10.34099 29(v) 4. CR ( 3)Cl 1 2.00000 -7.22881 5. CR ( 4)Cl 1 2.00000 -7.22881 6. CR ( 5)Cl 1 1.99994 -7.23649 7. LP ( 1)Cl 1 1.99977 -0.90530 29(v) 8. LP ( 2)Cl 1 1.99864 -0.34559 27(v) 9. LP ( 3)Cl 1 1.99864 -0.34559 28(v) 10. RY*( 1)Cl 1 0.00001 1.19540 11. RY*( 2)Cl 1 0.00000 20.62364 12. RY*( 3)Cl 1 0.00000 203.88291 13. RY*( 4)Cl 1 0.00000 0.53273 14. RY*( 5)Cl 1 0.00000 4.25496 15. RY*( 6)Cl 1 0.00000 22.93374 16. RY*( 7)Cl 1 0.00000 0.53273 17. RY*( 8)Cl 1 0.00000 4.25496 18. RY*( 9)Cl 1 0.00000 22.93374 19. RY*( 10)Cl 1 0.00000 0.53541 20. RY*( 11)Cl 1 0.00000 4.65074 21. RY*( 12)Cl 1 0.00000 22.87551 22. RY*( 13)Cl 1 0.00000 0.85545 23. RY*( 14)Cl 1 0.00000 0.89419 24. RY*( 15)Cl 1 0.00000 0.89419 25. RY*( 16)Cl 1 0.00000 0.85545 26. RY*( 17)Cl 1 0.00000 1.06002 27. RY*( 1) H 2 0.00136 1.30616 28. RY*( 2) H 2 0.00136 1.30616 29. RY*( 3) H 2 0.00034 1.80129 30. RY*( 4) H 2 0.00013 0.97039 31. RY*( 5) H 2 0.00000 1.57372 32. BD*( 1)Cl 1 - H 2 0.00000 0.15823 ------------------------------- Total Lewis 17.99679 ( 99.9821%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00321 ( 0.0179%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0053 0.0015 0.0016 26.1254 26.1254 2936.7070 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.1013214 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 SG Frequencies -- 2936.7070 Red. masses -- 1.0360 Frc consts -- 5.2642 IR Inten -- 32.4705 Atom AN X Y Z 1 17 0.00 0.00 0.03 2 1 0.00 0.00 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 35.97668 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 5.79317 5.79317 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 14.95103 Rotational constant (GHZ): 311.529195 Zero-point vibrational energy 17565.4 (Joules/Mol) 4.19823 (Kcal/Mol) Vibrational temperatures: 4225.26 (Kelvin) Zero-point correction= 0.006690 (Hartree/Particle) Thermal correction to Energy= 0.009051 Thermal correction to Enthalpy= 0.009995 Thermal correction to Gibbs Free Energy= -0.011198 Sum of electronic and zero-point Energies= -460.826779 Sum of electronic and thermal Energies= -460.824418 Sum of electronic and thermal Enthalpies= -460.823474 Sum of electronic and thermal Free Energies= -460.844668 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.679 4.968 44.605 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.671 Rotational 0.592 1.987 7.935 Vibrational 4.198 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.141556D+06 5.150928 11.860450 Total V=0 0.169142D+09 8.228251 18.946248 Vib (Bot) 0.836908D-03 -3.077322 -7.085797 Vib (V=0) 0.100000D+01 0.000000 0.000001 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848178D+07 6.928487 15.953430 Rotational 0.199418D+02 1.299764 2.992817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000049519 2 1 0.000000000 0.000000000 -0.000049519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049519 RMS 0.000028590 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049519 RMS 0.000049519 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.31971 ITU= 0 Eigenvalues --- 0.31971 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43184 0.00005 0.00000 0.00015 0.00015 2.43200 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.834983D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2869 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RB3LYP|6-311G(d,p)|Cl1H1|YTS15|04- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11G(d,p) Freq||Title Card Required||0,1|Cl,0.,0.,0.0701043506|H,0.,0., -1.2167710106||Version=EM64W-G09RevD.01|State=1-SG|HF=-460.8334691|RMS D=0.000e+000|RMSF=2.859e-005|ZeroPoint=0.0066903|Thermal=0.0090508|Dip ole=0.,0.,-0.5593813|DipoleDeriv=-0.23002,0.,0.,0.,-0.23002,0.,0.,0.,- 0.1806307,0.23002,0.,0.,0.,0.23002,0.,0.,0.,0.1806307|Polar=6.8678812, 0.,6.8678812,0.,0.,13.4454961|PG=C*V [C*(H1Cl1)]|NImag=0||0.00002530,0 .,0.00002530,0.,0.,0.31971143,-0.00002530,0.,0.,0.00002530,0.,-0.00002 530,0.,0.,0.00002530,0.,0.,-0.31971143,0.,0.,0.31971143||0.,0.,-0.0000 4952,0.,0.,0.00004952|||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 04 14:51:08 2016.