Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8040. 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 09-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_HCl.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 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: 6-31G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 59 primitive gaussians, 24 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= 24 RedAO= T EigKep= 3.86D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (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=929238. 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) = -460.800770166 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55803 -9.47444 -7.23856 -7.22844 -7.22844 Alpha occ. eigenvalues -- -0.84710 -0.47384 -0.33153 -0.33153 Alpha virt. eigenvalues -- 0.01226 0.36867 0.40297 0.43688 0.43688 Alpha virt. eigenvalues -- 0.68502 0.80055 0.80055 0.86474 0.86474 Alpha virt. eigenvalues -- 1.15644 2.05682 2.05682 2.74532 4.27742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55803 -9.47444 -7.23856 -7.22844 -7.22844 1 1 Cl 1S 0.99600 -0.28467 -0.00189 0.00000 0.00000 2 2S 0.01517 1.02221 0.00686 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99117 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99117 5 2PZ -0.00004 -0.00629 0.99047 0.00000 0.00000 6 3S -0.02109 0.07378 0.00034 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02798 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02798 9 3PZ -0.00002 -0.00119 0.03043 0.00000 0.00000 10 4S 0.00171 -0.01356 0.00213 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00736 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00736 13 4PZ -0.00010 0.00176 -0.00944 0.00000 0.00000 14 5XX 0.00757 -0.01669 0.00002 0.00000 0.00000 15 5YY 0.00757 -0.01669 0.00002 0.00000 0.00000 16 5ZZ 0.00765 -0.01573 -0.00225 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00048 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00048 20 2 H 1S 0.00006 -0.00123 0.00253 0.00000 0.00000 21 2S -0.00022 0.00298 -0.00356 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00038 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00038 24 3PZ -0.00014 -0.00053 0.00181 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.84710 -0.47384 -0.33153 -0.33153 0.01226 1 1 Cl 1S 0.08099 0.02722 0.00000 0.00000 -0.02445 2 2S -0.36405 -0.12565 0.00000 0.00000 0.10913 3 2PX 0.00000 0.00000 -0.28537 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.28537 0.00000 5 2PZ 0.04505 -0.23205 0.00000 0.00000 -0.16949 6 3S 0.73379 0.26163 0.00000 0.00000 -0.26877 7 3PX 0.00000 0.00000 0.73005 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.73005 0.00000 9 3PZ -0.10674 0.57846 0.00000 0.00000 0.46493 10 4S 0.27095 0.24583 0.00000 0.00000 -0.71566 11 4PX 0.00000 0.00000 0.40435 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.40435 0.00000 13 4PZ -0.01222 0.17029 0.00000 0.00000 0.86434 14 5XX -0.02022 0.01815 0.00000 0.00000 -0.04365 15 5YY -0.02022 0.01815 0.00000 0.00000 -0.04365 16 5ZZ 0.02116 -0.05755 0.00000 0.00000 0.10010 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.01856 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.01856 0.00000 20 2 H 1S 0.15557 -0.28654 0.00000 0.00000 0.25008 21 2S 0.04963 -0.25027 0.00000 0.00000 1.49872 22 3PX 0.00000 0.00000 0.01762 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.01762 0.00000 24 3PZ 0.01660 -0.01726 0.00000 0.00000 -0.01227 11 12 13 14 15 V V V V V Eigenvalues -- 0.36867 0.40297 0.43688 0.43688 0.68502 1 1 Cl 1S -0.06019 -0.02806 0.00000 0.00000 0.03163 2 2S 0.05066 0.06013 0.00000 0.00000 -0.03255 3 2PX 0.00000 0.00000 0.30182 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.30182 0.00000 5 2PZ -0.00952 0.23851 0.00000 0.00000 0.18111 6 3S -1.27573 -0.50203 0.00000 0.00000 0.69594 7 3PX 0.00000 0.00000 -1.16101 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.16101 0.00000 9 3PZ 0.09790 -0.94674 0.00000 0.00000 -0.68099 10 4S 1.97547 0.50447 0.00000 0.00000 -1.75867 11 4PX 0.00000 0.00000 1.23587 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.23587 0.00000 13 4PZ -0.63717 1.20040 0.00000 0.00000 1.39161 14 5XX 0.01593 -0.10191 0.00000 0.00000 0.22051 15 5YY 0.01593 -0.10191 0.00000 0.00000 0.22051 16 5ZZ -0.33894 0.12557 0.00000 0.00000 -0.36719 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01434 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01434 0.00000 20 2 H 1S -0.36572 0.26141 0.00000 0.00000 -0.86421 21 2S -0.41626 -0.03880 0.00000 0.00000 2.17974 22 3PX 0.00000 0.00000 -0.00121 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00121 0.00000 24 3PZ -0.04562 0.05059 0.00000 0.00000 0.01425 16 17 18 19 20 V V V V V Eigenvalues -- 0.80055 0.80055 0.86474 0.86474 1.15644 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00087 2 2S 0.00000 0.00000 0.00000 0.00000 0.03057 3 2PX -0.01309 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.01309 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01485 6 3S 0.00000 0.00000 0.00000 0.00000 0.07723 7 3PX 0.03779 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.03779 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00630 10 4S 0.00000 0.00000 0.00000 0.00000 -0.17592 11 4PX 0.01632 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.01632 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.24987 14 5XX 0.00000 0.00000 0.86603 0.00000 0.46751 15 5YY 0.00000 0.00000 -0.86603 0.00000 0.46751 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.82367 17 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 18 5XZ 0.95634 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.95634 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.91912 21 2S 0.00000 0.00000 0.00000 0.00000 -0.40662 22 3PX -0.17199 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.17199 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.14991 21 22 23 24 V V V V Eigenvalues -- 2.05682 2.05682 2.74532 4.27742 1 1 Cl 1S 0.00000 0.00000 -0.02952 0.16935 2 2S 0.00000 0.00000 0.15176 -0.79430 3 2PX 0.01651 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01651 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14373 -0.03650 6 3S 0.00000 0.00000 -0.56594 5.51617 7 3PX -0.02751 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.02751 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.58062 0.15202 10 4S 0.00000 0.00000 -0.52977 0.10732 11 4PX -0.15104 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.15104 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.26571 -0.05306 14 5XX 0.00000 0.00000 0.47819 -2.41455 15 5YY 0.00000 0.00000 0.47819 -2.41455 16 5ZZ 0.00000 0.00000 -0.47279 -2.59999 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.33937 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.33937 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.26512 0.12943 21 2S 0.00000 0.00000 0.64738 -0.06869 22 3PX 1.01265 0.00000 0.00000 0.00000 23 3PY 0.00000 1.01265 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.23046 0.27723 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16070 2 2S -0.61760 2.38700 3 2PX 0.00000 0.00000 2.12771 4 2PY 0.00000 0.00000 0.00000 2.12771 5 2PZ -0.00558 0.02623 0.00000 0.00000 2.07390 6 3S 0.04908 -0.44982 0.00000 0.00000 -0.05557 7 3PX 0.00000 0.00000 -0.36120 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.36120 0.00000 9 3PZ 0.01472 -0.06967 0.00000 0.00000 -0.21778 10 4S 0.06839 -0.28670 0.00000 0.00000 -0.08529 11 4PX 0.00000 0.00000 -0.24538 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24538 0.00000 13 4PZ 0.00611 -0.03042 0.00000 0.00000 -0.09886 14 5XX 0.02228 -0.02372 0.00000 0.00000 -0.00999 15 5YY 0.02228 -0.02372 0.00000 0.00000 -0.00999 16 5ZZ 0.02449 -0.03290 0.00000 0.00000 0.02435 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00965 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00965 0.00000 20 2 H 1S 0.01040 -0.04374 0.00000 0.00000 0.15204 21 2S -0.00770 0.03280 0.00000 0.00000 0.11352 22 3PX 0.00000 0.00000 -0.01081 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01081 0.00000 24 3PZ 0.00177 -0.00882 0.00000 0.00000 0.01310 6 7 8 9 10 6 3S 1.22557 7 3PX 0.00000 1.06751 8 3PY 0.00000 0.00000 1.06751 9 3PZ 0.14588 0.00000 0.00000 0.69388 10 4S 0.52421 0.00000 0.00000 0.22673 0.26808 11 4PX 0.00000 0.58997 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.58997 0.00000 0.00000 13 4PZ 0.07143 0.00000 0.00000 0.19905 0.07702 14 5XX -0.02296 0.00000 0.00000 0.02536 -0.00155 15 5YY -0.02296 0.00000 0.00000 0.02536 -0.00155 16 5ZZ -0.00170 0.00000 0.00000 -0.07120 -0.01638 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.02713 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02713 0.00000 0.00000 20 2 H 1S 0.07819 0.00000 0.00000 -0.36456 -0.05654 21 2S -0.05768 0.00000 0.00000 -0.30036 -0.09625 22 3PX 0.00000 0.02570 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02570 0.00000 0.00000 24 3PZ 0.01526 0.00000 0.00000 -0.02341 0.00053 11 12 13 14 15 11 4PX 0.32710 12 4PY 0.00000 0.32710 13 4PZ 0.00000 0.00000 0.05848 14 5XX 0.00000 0.00000 0.00662 0.00215 15 5YY 0.00000 0.00000 0.00662 0.00215 0.00215 16 5ZZ 0.00000 0.00000 -0.02013 -0.00230 -0.00230 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01500 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01500 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.10145 -0.01665 -0.01665 21 2S 0.00000 0.00000 -0.08637 -0.01120 -0.01120 22 3PX 0.01425 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.01425 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00632 -0.00128 -0.00128 16 17 18 19 20 16 5ZZ 0.00814 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00069 19 5YZ 0.00000 0.00000 0.00000 0.00069 20 2 H 1S 0.03959 0.00000 0.00000 0.00000 0.21263 21 2S 0.03082 0.00000 0.00000 0.00000 0.15884 22 3PX 0.00000 0.00000 -0.00065 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00065 0.00000 24 3PZ 0.00270 0.00000 0.00000 0.00000 0.01507 21 22 23 24 21 2S 0.13024 22 3PX 0.00000 0.00062 23 3PY 0.00000 0.00000 0.00062 24 3PZ 0.01027 0.00000 0.00000 0.00115 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16070 2 2S -0.16502 2.38700 3 2PX 0.00000 0.00000 2.12771 4 2PY 0.00000 0.00000 0.00000 2.12771 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.07390 6 3S 0.00055 -0.15106 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.11755 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11755 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07087 10 4S 0.00233 -0.07330 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01752 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01752 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00706 14 5XX 0.00006 -0.00364 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00364 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00504 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00002 -0.00099 0.00000 0.00000 -0.00336 21 2S -0.00011 0.00367 0.00000 0.00000 -0.00366 22 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 24 3PZ 0.00000 -0.00022 0.00000 0.00000 -0.00042 6 7 8 9 10 6 3S 1.22557 7 3PX 0.00000 1.06751 8 3PY 0.00000 0.00000 1.06751 9 3PZ 0.00000 0.00000 0.00000 0.69388 10 4S 0.43293 0.00000 0.00000 0.00000 0.26808 11 4PX 0.00000 0.36833 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.36833 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12427 0.00000 14 5XX -0.01667 0.00000 0.00000 0.00000 -0.00095 15 5YY -0.01667 0.00000 0.00000 0.00000 -0.00095 16 5ZZ -0.00123 0.00000 0.00000 0.00000 -0.00997 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01560 0.00000 0.00000 0.11675 -0.01732 21 2S -0.02510 0.00000 0.00000 0.09718 -0.06121 22 3PX 0.00000 0.00267 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00267 0.00000 0.00000 24 3PZ 0.00317 0.00000 0.00000 0.00717 0.00007 11 12 13 14 15 11 4PX 0.32710 12 4PY 0.00000 0.32710 13 4PZ 0.00000 0.00000 0.05848 14 5XX 0.00000 0.00000 0.00000 0.00215 15 5YY 0.00000 0.00000 0.00000 0.00072 0.00215 16 5ZZ 0.00000 0.00000 0.00000 -0.00077 -0.00077 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.04757 -0.00110 -0.00110 21 2S 0.00000 0.00000 0.05367 -0.00322 -0.00322 22 3PX 0.00218 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00218 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00049 -0.00009 -0.00009 16 17 18 19 20 16 5ZZ 0.00814 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00069 19 5YZ 0.00000 0.00000 0.00000 0.00069 20 2 H 1S 0.01294 0.00000 0.00000 0.00000 0.21263 21 2S 0.01189 0.00000 0.00000 0.00000 0.10456 22 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00011 0.00000 24 3PZ 0.00105 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.13024 22 3PX 0.00000 0.00062 23 3PY 0.00000 0.00000 0.00062 24 3PZ 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98777 3 2PX 1.99260 4 2PY 1.99260 5 2PZ 1.98853 6 3S 1.46709 7 3PX 1.32096 8 3PY 1.32096 9 3PZ 0.96837 10 4S 0.53973 11 4PX 0.68010 12 4PY 0.68010 13 4PZ 0.27742 14 5XX -0.02351 15 5YY -0.02351 16 5ZZ 0.01630 17 5XY 0.00000 18 5XZ 0.00080 19 5YZ 0.00080 20 2 H 1S 0.48620 21 2S 0.30468 22 3PX 0.00554 23 3PY 0.00554 24 3PZ 0.01228 Condensed to atoms (all electrons): 1 2 1 Cl 16.925896 0.259860 2 H 0.259860 0.554384 Mulliken charges: 1 1 Cl -0.185756 2 H 0.185756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 33.8885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4360 Tot= 1.4360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8567 YY= -13.8567 ZZ= -10.3187 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1793 YY= -1.1793 ZZ= 2.3587 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4896 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2843 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2843 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3856 YYYY= -15.3856 ZZZZ= -14.3152 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1285 XXZZ= -5.5630 YYZZ= -5.5630 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.973653136457D+00 E-N=-1.109121825492D+03 KE= 4.593642465548D+02 Symmetry A1 KE= 3.679366382170D+02 Symmetry A2 KE=-2.063760949054D-50 Symmetry B1 KE= 4.571380416889D+01 Symmetry B2 KE= 4.571380416889D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.558028 136.906941 2 O -9.474444 21.548889 3 O -7.238564 20.533753 4 O -7.228439 20.556676 5 O -7.228439 20.556676 6 O -0.847098 2.938419 7 O -0.473836 2.040317 8 O -0.331531 2.300227 9 O -0.331531 2.300227 10 V 0.012259 1.522459 11 V 0.368671 1.836191 12 V 0.402965 2.253169 13 V 0.436879 2.711034 14 V 0.436879 2.711034 15 V 0.685024 2.589282 16 V 0.800546 2.528693 17 V 0.800546 2.528693 18 V 0.864742 2.625000 19 V 0.864743 2.625000 20 V 1.156442 2.876160 21 V 2.056816 3.027904 22 V 2.056816 3.027904 23 V 2.745322 4.648787 24 V 4.277416 14.807687 Total kinetic energy from orbitals= 4.593642465548D+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: 1944 in NPA, 2563 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.45433 2 Cl 1 S Cor( 2S) 1.99981 -10.35003 3 Cl 1 S Val( 3S) 1.88743 -0.96449 4 Cl 1 S Ryd( 4S) 0.00132 0.44204 5 Cl 1 S Ryd( 5S) 0.00000 4.23387 6 Cl 1 px Cor( 2p) 2.00000 -7.22448 7 Cl 1 px Val( 3p) 1.99806 -0.33430 8 Cl 1 px Ryd( 4p) 0.00049 0.43861 9 Cl 1 py Cor( 2p) 2.00000 -7.22448 10 Cl 1 py Val( 3p) 1.99806 -0.33430 11 Cl 1 py Ryd( 4p) 0.00049 0.43861 12 Cl 1 pz Cor( 2p) 1.99994 -7.23328 13 Cl 1 pz Val( 3p) 1.38620 -0.30024 14 Cl 1 pz Ryd( 4p) 0.00290 0.48287 15 Cl 1 dxy Ryd( 3d) 0.00000 0.86474 16 Cl 1 dxz Ryd( 3d) 0.00080 0.88028 17 Cl 1 dyz Ryd( 3d) 0.00080 0.88028 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.86474 19 Cl 1 dz2 Ryd( 3d) 0.00820 1.19442 20 H 2 S Val( 1S) 0.71159 -0.10963 21 H 2 S Ryd( 2S) 0.00037 0.55124 22 H 2 px Ryd( 2p) 0.00065 1.97417 23 H 2 py Ryd( 2p) 0.00065 1.97417 24 H 2 pz Ryd( 2p) 0.00224 2.56370 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.28449 9.99974 7.26975 0.01500 17.28449 H 2 0.28449 0.00000 0.71159 0.00392 0.71551 ======================================================================= * Total * 0.00000 9.99974 7.98134 0.01892 18.00000 Natural Population -------------------------------------------------------- Core 9.99974 ( 99.9974% of 10) Valence 7.98134 ( 99.7668% of 8) Natural Minimal Basis 17.98108 ( 99.8949% of 18) Natural Rydberg Basis 0.01892 ( 0.1051% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.38)3d( 0.01) H 2 1S( 0.71) 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 17.99829 0.00171 5 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99974 ( 99.997% of 10) Valence Lewis 7.99854 ( 99.982% of 8) ================== ============================ Total Lewis 17.99829 ( 99.990% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00171 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.00171 ( 0.010% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - H 2 ( 64.31%) 0.8019*Cl 1 s( 15.69%)p 5.33( 83.69%)d 0.04( 0.62%) 0.0000 0.0000 -0.3950 0.0303 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9137 -0.0452 0.0000 0.0000 0.0000 0.0000 -0.0787 ( 35.69%) 0.5974* H 2 s( 99.69%)p 0.00( 0.31%) -0.9984 0.0000 0.0000 0.0000 -0.0558 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99981) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99985) LP ( 1)Cl 1 s( 84.35%)p 0.19( 15.64%)d 0.00( 0.01%) 0.0000 0.0000 0.9184 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3953 -0.0117 0.0000 0.0000 0.0000 0.0000 -0.0104 8. (1.99935) 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 0.9997 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0000 0.0000 0.0000 9. (1.99935) 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 0.9997 0.0156 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0200 0.0000 0.0000 10. (0.00001) RY*( 1)Cl 1 s( 0.05%)p13.60( 0.71%)d99.99( 99.24%) 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( 0.00%)p 1.00(100.00%)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( 0.01%)p 1.00( 99.87%)d 0.00( 0.12%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 20. (0.00065) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00065) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00039) RY*( 3) H 2 s( 94.85%)p 0.05( 5.15%) -0.0127 0.9738 0.0000 0.0000 0.2270 23. (0.00000) RY*( 4) H 2 s( 5.46%)p17.31( 94.54%) 24. (0.00000) BD*( 1)Cl 1 - H 2 ( 35.69%) 0.5974*Cl 1 s( 15.69%)p 5.33( 83.69%)d 0.04( 0.62%) ( 64.31%) -0.8019* H 2 s( 99.69%)p 0.00( 0.31%) 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 / 22. RY*( 3) H 2 1.51 10.98 0.115 7. LP ( 1)Cl 1 / 22. RY*( 3) H 2 0.51 1.52 0.025 8. LP ( 2)Cl 1 / 20. RY*( 1) H 2 0.94 2.31 0.042 9. LP ( 3)Cl 1 / 21. RY*( 2) H 2 0.94 2.31 0.042 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 -0.66437 2. CR ( 1)Cl 1 2.00000 -100.45433 3. CR ( 2)Cl 1 1.99981 -10.35014 22(v) 4. CR ( 3)Cl 1 2.00000 -7.22448 5. CR ( 4)Cl 1 2.00000 -7.22448 6. CR ( 5)Cl 1 1.99994 -7.23328 7. LP ( 1)Cl 1 1.99985 -0.88824 22(v) 8. LP ( 2)Cl 1 1.99935 -0.33474 20(v) 9. LP ( 3)Cl 1 1.99935 -0.33474 21(v) 10. RY*( 1)Cl 1 0.00001 1.18116 11. RY*( 2)Cl 1 0.00000 4.23487 12. RY*( 3)Cl 1 0.00000 0.43877 13. RY*( 4)Cl 1 0.00000 0.43877 14. RY*( 5)Cl 1 0.00000 0.47383 15. RY*( 6)Cl 1 0.00000 0.86474 16. RY*( 7)Cl 1 0.00000 0.88055 17. RY*( 8)Cl 1 0.00000 0.88055 18. RY*( 9)Cl 1 0.00000 0.86474 19. RY*( 10)Cl 1 0.00000 0.43946 20. RY*( 1) H 2 0.00065 1.97417 21. RY*( 2) H 2 0.00065 1.97417 22. RY*( 3) H 2 0.00039 0.62891 23. RY*( 4) H 2 0.00000 2.47874 24. BD*( 1)Cl 1 - H 2 0.00000 0.20953 ------------------------------- Total Lewis 17.99829 ( 99.9905%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00171 ( 0.0095%) ------------------------------- 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 -0.002342309 2 1 0.000000000 0.000000000 0.002342309 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342309 RMS 0.001352332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342309 RMS 0.002342309 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=-1.77755786D-05 EMin= 3.08630926D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00536617 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 -0.00234 0.00000 -0.00759 -0.00759 2.43016 Item Value Threshold Converged? Maximum Force 0.002342 0.000450 NO RMS Force 0.002342 0.000300 NO Maximum Displacement 0.003794 0.001800 NO RMS Displacement 0.005366 0.001200 NO Predicted change in Energy=-8.888301D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.069659 2 1 0 0.000000 0.000000 -1.216325 --------------------------------------------------------------------- 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 0.071444 2 1 0 0.000000 0.000000 -1.214541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.9611510 311.9611510 Standard basis: 6-31G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 59 primitive gaussians, 24 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9954305106 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= 24 RedAO= T EigKep= 3.86D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_HCl.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) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=929238. 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) = -460.800778745 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000090264 2 1 0.000000000 0.000000000 -0.000090264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090264 RMS 0.000052114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090264 RMS 0.000090264 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= -8.58D-06 DEPred=-8.89D-06 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-03 DXNew= 5.0454D-01 2.2767D-02 Trust test= 9.65D-01 RLast= 7.59D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.32054 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.32054 RFO step: Lambda= 0.00000000D+00 EMin= 3.20542852D-01 Quartic linear search produced a step of -0.03671. Iteration 1 RMS(Cart)= 0.00019701 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 2.43016 0.00009 0.00028 0.00000 0.00028 2.43044 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.270754D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.286 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.069659 2 1 0 0.000000 0.000000 -1.216325 --------------------------------------------------------------------- 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 0.071444 2 1 0 0.000000 0.000000 -1.214541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.9611510 311.9611510 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55786 -9.47437 -7.23847 -7.22836 -7.22836 Alpha occ. eigenvalues -- -0.84773 -0.47433 -0.33163 -0.33163 Alpha virt. eigenvalues -- 0.01366 0.36800 0.40255 0.43685 0.43685 Alpha virt. eigenvalues -- 0.68586 0.80005 0.80005 0.86468 0.86468 Alpha virt. eigenvalues -- 1.16034 2.05856 2.05856 2.75279 4.27800 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55786 -9.47437 -7.23847 -7.22836 -7.22836 1 1 Cl 1S 0.99600 -0.28467 -0.00189 0.00000 0.00000 2 2S 0.01517 1.02220 0.00687 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99117 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99117 5 2PZ -0.00004 -0.00630 0.99047 0.00000 0.00000 6 3S -0.02109 0.07379 0.00034 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02799 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02799 9 3PZ -0.00002 -0.00120 0.03045 0.00000 0.00000 10 4S 0.00171 -0.01358 0.00215 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00736 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00736 13 4PZ -0.00010 0.00178 -0.00945 0.00000 0.00000 14 5XX 0.00757 -0.01669 0.00002 0.00000 0.00000 15 5YY 0.00757 -0.01669 0.00002 0.00000 0.00000 16 5ZZ 0.00765 -0.01573 -0.00228 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00048 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00048 20 2 H 1S 0.00005 -0.00124 0.00256 0.00000 0.00000 21 2S -0.00022 0.00300 -0.00359 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00039 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00039 24 3PZ -0.00014 -0.00052 0.00180 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.84773 -0.47433 -0.33163 -0.33163 0.01366 1 1 Cl 1S 0.08094 0.02733 0.00000 0.00000 -0.02450 2 2S -0.36382 -0.12619 0.00000 0.00000 0.10936 3 2PX 0.00000 0.00000 0.00000 -0.28537 0.00000 4 2PY 0.00000 0.00000 -0.28537 0.00000 0.00000 5 2PZ 0.04545 -0.23220 0.00000 0.00000 -0.16897 6 3S 0.73327 0.26260 0.00000 0.00000 -0.26941 7 3PX 0.00000 0.00000 0.00000 0.73004 0.00000 8 3PY 0.00000 0.00000 0.73004 0.00000 0.00000 9 3PZ -0.10755 0.57863 0.00000 0.00000 0.46375 10 4S 0.27021 0.24735 0.00000 0.00000 -0.72409 11 4PX 0.00000 0.00000 0.00000 0.40430 0.00000 12 4PY 0.00000 0.00000 0.40430 0.00000 0.00000 13 4PZ -0.01216 0.16969 0.00000 0.00000 0.87011 14 5XX -0.02029 0.01824 0.00000 0.00000 -0.04398 15 5YY -0.02029 0.01824 0.00000 0.00000 -0.04398 16 5ZZ 0.02127 -0.05761 0.00000 0.00000 0.10073 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.01866 0.00000 19 5YZ 0.00000 0.00000 -0.01866 0.00000 0.00000 20 2 H 1S 0.15662 -0.28655 0.00000 0.00000 0.24914 21 2S 0.04977 -0.24977 0.00000 0.00000 1.50879 22 3PX 0.00000 0.00000 0.00000 0.01771 0.00000 23 3PY 0.00000 0.00000 0.01771 0.00000 0.00000 24 3PZ 0.01666 -0.01719 0.00000 0.00000 -0.01235 11 12 13 14 15 V V V V V Eigenvalues -- 0.36800 0.40255 0.43685 0.43685 0.68586 1 1 Cl 1S -0.05961 -0.02916 0.00000 0.00000 0.03175 2 2S 0.04945 0.06099 0.00000 0.00000 -0.03265 3 2PX 0.00000 0.00000 0.30181 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.30181 0.00000 5 2PZ -0.01321 0.23797 0.00000 0.00000 0.18170 6 3S -1.26542 -0.52542 0.00000 0.00000 0.69879 7 3PX 0.00000 0.00000 -1.16096 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.16096 0.00000 9 3PZ 0.11244 -0.94335 0.00000 0.00000 -0.68364 10 4S 1.96653 0.54265 0.00000 0.00000 -1.77015 11 4PX 0.00000 0.00000 1.23592 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.23592 0.00000 13 4PZ -0.65815 1.18628 0.00000 0.00000 1.39906 14 5XX 0.01785 -0.10153 0.00000 0.00000 0.22144 15 5YY 0.01785 -0.10153 0.00000 0.00000 0.22144 16 5ZZ -0.34080 0.11877 0.00000 0.00000 -0.36870 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01458 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01458 0.00000 20 2 H 1S -0.37113 0.25587 0.00000 0.00000 -0.86140 21 2S -0.41553 -0.05089 0.00000 0.00000 2.18749 22 3PX 0.00000 0.00000 -0.00153 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00153 0.00000 24 3PZ -0.04561 0.04911 0.00000 0.00000 0.01578 16 17 18 19 20 V V V V V Eigenvalues -- 0.80005 0.80005 0.86468 0.86468 1.16034 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00066 2 2S 0.00000 0.00000 0.00000 0.00000 0.03128 3 2PX -0.01332 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.01332 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01614 6 3S 0.00000 0.00000 0.00000 0.00000 0.07339 7 3PX 0.03860 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.03860 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00125 10 4S 0.00000 0.00000 0.00000 0.00000 -0.17360 11 4PX 0.01600 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.01600 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.24726 14 5XX 0.00000 0.00000 0.86603 0.00000 0.46825 15 5YY 0.00000 0.00000 -0.86603 0.00000 0.46825 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.82390 17 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 18 5XZ 0.95574 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.95574 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.92285 21 2S 0.00000 0.00000 0.00000 0.00000 -0.40892 22 3PX -0.17261 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.17261 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15003 21 22 23 24 V V V V Eigenvalues -- 2.05856 2.05856 2.75279 4.27800 1 1 Cl 1S 0.00000 0.00000 -0.02965 0.16933 2 2S 0.00000 0.00000 0.15175 -0.79433 3 2PX 0.01699 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01699 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14494 -0.03702 6 3S 0.00000 0.00000 -0.56866 5.51631 7 3PX -0.02940 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.02940 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.58914 0.15492 10 4S 0.00000 0.00000 -0.52879 0.10829 11 4PX -0.15059 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.15059 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.26345 -0.05395 14 5XX 0.00000 0.00000 0.47810 -2.41449 15 5YY 0.00000 0.00000 0.47810 -2.41449 16 5ZZ 0.00000 0.00000 -0.47857 -2.60306 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.34228 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.34228 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.27323 0.13310 21 2S 0.00000 0.00000 0.64729 -0.07000 22 3PX 1.01311 0.00000 0.00000 0.00000 23 3PY 0.00000 1.01311 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.23461 0.27943 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16070 2 2S -0.61758 2.38693 3 2PX 0.00000 0.00000 2.12770 4 2PY 0.00000 0.00000 0.00000 2.12770 5 2PZ -0.00558 0.02626 0.00000 0.00000 2.07410 6 3S 0.04903 -0.44960 0.00000 0.00000 -0.05556 7 3PX 0.00000 0.00000 -0.36119 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.36119 0.00000 9 3PZ 0.01475 -0.06982 0.00000 0.00000 -0.21815 10 4S 0.06840 -0.28673 0.00000 0.00000 -0.08588 11 4PX 0.00000 0.00000 -0.24535 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24535 0.00000 13 4PZ 0.00613 -0.03048 0.00000 0.00000 -0.09866 14 5XX 0.02229 -0.02373 0.00000 0.00000 -0.01006 15 5YY 0.02229 -0.02373 0.00000 0.00000 -0.01006 16 5ZZ 0.02449 -0.03288 0.00000 0.00000 0.02438 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00970 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00970 0.00000 20 2 H 1S 0.01049 -0.04413 0.00000 0.00000 0.15240 21 2S -0.00772 0.03290 0.00000 0.00000 0.11337 22 3PX 0.00000 0.00000 -0.01088 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01088 0.00000 24 3PZ 0.00176 -0.00884 0.00000 0.00000 0.01307 6 7 8 9 10 6 3S 1.22508 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.14602 0.00000 0.00000 0.69461 10 4S 0.52411 0.00000 0.00000 0.22828 0.26877 11 4PX 0.00000 0.58991 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.58991 0.00000 0.00000 13 4PZ 0.07155 0.00000 0.00000 0.19841 0.07728 14 5XX -0.02296 0.00000 0.00000 0.02551 -0.00146 15 5YY -0.02296 0.00000 0.00000 0.02551 -0.00146 16 5ZZ -0.00172 0.00000 0.00000 -0.07134 -0.01656 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.02727 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02727 0.00000 0.00000 20 2 H 1S 0.07901 0.00000 0.00000 -0.36515 -0.05707 21 2S -0.05774 0.00000 0.00000 -0.29997 -0.09676 22 3PX 0.00000 0.02584 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02584 0.00000 0.00000 24 3PZ 0.01534 0.00000 0.00000 -0.02336 0.00052 11 12 13 14 15 11 4PX 0.32703 12 4PY 0.00000 0.32703 13 4PZ 0.00000 0.00000 0.05807 14 5XX 0.00000 0.00000 0.00662 0.00216 15 5YY 0.00000 0.00000 0.00662 0.00216 0.00216 16 5ZZ 0.00000 0.00000 -0.02008 -0.00232 -0.00232 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01508 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01508 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.10111 -0.01677 -0.01677 21 2S 0.00000 0.00000 -0.08590 -0.01123 -0.01123 22 3PX 0.01433 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.01433 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00627 -0.00129 -0.00129 16 17 18 19 20 16 5ZZ 0.00816 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00070 19 5YZ 0.00000 0.00000 0.00000 0.00070 20 2 H 1S 0.03971 0.00000 0.00000 0.00000 0.21331 21 2S 0.03081 0.00000 0.00000 0.00000 0.15871 22 3PX 0.00000 0.00000 -0.00066 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00066 0.00000 24 3PZ 0.00270 0.00000 0.00000 0.00000 0.01508 21 22 23 24 21 2S 0.12976 22 3PX 0.00000 0.00063 23 3PY 0.00000 0.00000 0.00063 24 3PZ 0.01023 0.00000 0.00000 0.00115 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16070 2 2S -0.16502 2.38693 3 2PX 0.00000 0.00000 2.12770 4 2PY 0.00000 0.00000 0.00000 2.12770 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.07410 6 3S 0.00055 -0.15098 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.11754 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11754 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07099 10 4S 0.00233 -0.07330 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01752 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01752 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00704 14 5XX 0.00006 -0.00364 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00364 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00504 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00002 -0.00102 0.00000 0.00000 -0.00342 21 2S -0.00011 0.00371 0.00000 0.00000 -0.00367 22 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 24 3PZ 0.00000 -0.00023 0.00000 0.00000 -0.00043 6 7 8 9 10 6 3S 1.22508 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.00000 0.00000 0.00000 0.69461 10 4S 0.43285 0.00000 0.00000 0.00000 0.26877 11 4PX 0.00000 0.36829 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.36829 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12388 0.00000 14 5XX -0.01667 0.00000 0.00000 0.00000 -0.00089 15 5YY -0.01667 0.00000 0.00000 0.00000 -0.00089 16 5ZZ -0.00125 0.00000 0.00000 0.00000 -0.01008 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01591 0.00000 0.00000 0.11782 -0.01756 21 2S -0.02523 0.00000 0.00000 0.09718 -0.06170 22 3PX 0.00000 0.00272 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00272 0.00000 0.00000 24 3PZ 0.00321 0.00000 0.00000 0.00719 0.00007 11 12 13 14 15 11 4PX 0.32703 12 4PY 0.00000 0.32703 13 4PZ 0.00000 0.00000 0.05807 14 5XX 0.00000 0.00000 0.00000 0.00216 15 5YY 0.00000 0.00000 0.00000 0.00072 0.00216 16 5ZZ 0.00000 0.00000 0.00000 -0.00077 -0.00077 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.04747 -0.00112 -0.00112 21 2S 0.00000 0.00000 0.05336 -0.00325 -0.00325 22 3PX 0.00221 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00221 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00047 -0.00009 -0.00009 16 17 18 19 20 16 5ZZ 0.00816 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00070 19 5YZ 0.00000 0.00000 0.00000 0.00070 20 2 H 1S 0.01309 0.00000 0.00000 0.00000 0.21331 21 2S 0.01192 0.00000 0.00000 0.00000 0.10448 22 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00011 0.00000 24 3PZ 0.00106 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.12976 22 3PX 0.00000 0.00063 23 3PY 0.00000 0.00000 0.00063 24 3PZ 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98777 3 2PX 1.99260 4 2PY 1.99260 5 2PZ 1.98854 6 3S 1.46680 7 3PX 1.32096 8 3PY 1.32096 9 3PZ 0.96968 10 4S 0.53960 11 4PX 0.68001 12 4PY 0.68001 13 4PZ 0.27621 14 5XX -0.02350 15 5YY -0.02350 16 5ZZ 0.01638 17 5XY 0.00000 18 5XZ 0.00081 19 5YZ 0.00081 20 2 H 1S 0.48786 21 2S 0.30319 22 3PX 0.00562 23 3PY 0.00562 24 3PZ 0.01232 Condensed to atoms (all electrons): 1 2 1 Cl 16.925211 0.260181 2 H 0.260181 0.554428 Mulliken charges: 1 1 Cl -0.185392 2 H 0.185392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 33.8528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4334 Tot= 1.4334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8520 YY= -13.8520 ZZ= -10.3272 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1749 YY= -1.1749 ZZ= 2.3499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4752 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2884 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2884 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3780 YYYY= -15.3780 ZZZZ= -14.2969 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1260 XXZZ= -5.5504 YYZZ= -5.5504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.995430510633D+00 E-N=-1.109168646934D+03 KE= 4.593698749991D+02 Symmetry A1 KE= 3.679423288728D+02 Symmetry A2 KE= 1.031880474527D-50 Symmetry B1 KE= 4.571377306312D+01 Symmetry B2 KE= 4.571377306312D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.557855 136.906922 2 O -9.474368 21.548786 3 O -7.238470 20.533606 4 O -7.228360 20.556613 5 O -7.228360 20.556613 6 O -0.847734 2.936690 7 O -0.474329 2.045161 8 O -0.331625 2.300273 9 O -0.331625 2.300273 10 V 0.013657 1.519400 11 V 0.368000 1.822921 12 V 0.402554 2.260895 13 V 0.436851 2.710799 14 V 0.436851 2.710799 15 V 0.685862 2.596651 16 V 0.800048 2.527973 17 V 0.800048 2.527973 18 V 0.864675 2.625000 19 V 0.864676 2.625000 20 V 1.160341 2.882639 21 V 2.058558 3.032146 22 V 2.058558 3.032146 23 V 2.752790 4.666809 24 V 4.278000 14.806973 Total kinetic energy from orbitals= 4.593698749991D+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: 1944 in NPA, 2563 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.45109 2 Cl 1 S Cor( 2S) 1.99981 -10.35239 3 Cl 1 S Val( 3S) 1.88640 -0.96438 4 Cl 1 S Ryd( 4S) 0.00134 0.44261 5 Cl 1 S Ryd( 5S) 0.00000 4.23395 6 Cl 1 px Cor( 2p) 2.00000 -7.22434 7 Cl 1 px Val( 3p) 1.99803 -0.33444 8 Cl 1 px Ryd( 4p) 0.00049 0.43853 9 Cl 1 py Cor( 2p) 2.00000 -7.22434 10 Cl 1 py Val( 3p) 1.99803 -0.33444 11 Cl 1 py Ryd( 4p) 0.00049 0.43853 12 Cl 1 pz Cor( 2p) 1.99994 -7.23311 13 Cl 1 pz Val( 3p) 1.38655 -0.29985 14 Cl 1 pz Ryd( 4p) 0.00293 0.48336 15 Cl 1 dxy Ryd( 3d) 0.00000 0.86468 16 Cl 1 dxz Ryd( 3d) 0.00081 0.88098 17 Cl 1 dyz Ryd( 3d) 0.00081 0.88098 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.86468 19 Cl 1 dz2 Ryd( 3d) 0.00822 1.19883 20 H 2 S Val( 1S) 0.71218 -0.10783 21 H 2 S Ryd( 2S) 0.00037 0.54859 22 H 2 px Ryd( 2p) 0.00066 1.97474 23 H 2 py Ryd( 2p) 0.00066 1.97474 24 H 2 pz Ryd( 2p) 0.00226 2.56977 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.28386 9.99974 7.26902 0.01510 17.28386 H 2 0.28386 0.00000 0.71218 0.00396 0.71614 ======================================================================= * Total * 0.00000 9.99974 7.98120 0.01906 18.00000 Natural Population -------------------------------------------------------- Core 9.99974 ( 99.9974% of 10) Valence 7.98120 ( 99.7650% of 8) Natural Minimal Basis 17.98094 ( 99.8941% of 18) Natural Rydberg Basis 0.01906 ( 0.1059% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.38)3d( 0.01) H 2 1S( 0.71) 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 17.99826 0.00174 5 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99974 ( 99.997% of 10) Valence Lewis 7.99852 ( 99.982% of 8) ================== ============================ Total Lewis 17.99826 ( 99.990% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00174 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.00174 ( 0.010% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - H 2 ( 64.28%) 0.8017*Cl 1 s( 15.82%)p 5.28( 83.55%)d 0.04( 0.62%) 0.0000 0.0000 -0.3966 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9130 -0.0454 0.0000 0.0000 0.0000 0.0000 -0.0788 ( 35.72%) 0.5977* H 2 s( 99.69%)p 0.00( 0.31%) -0.9984 0.0000 0.0000 0.0000 -0.0560 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99981) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99985) LP ( 1)Cl 1 s( 84.22%)p 0.19( 15.77%)d 0.00( 0.01%) 0.0000 0.0000 0.9177 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3969 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.0105 8. (1.99934) 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 0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0000 9. (1.99934) 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 0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 10. (0.00001) RY*( 1)Cl 1 s( 0.05%)p12.98( 0.68%)d99.99( 99.26%) 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( 0.00%)p 1.00(100.00%)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( 0.01%)p 1.00( 99.90%)d 0.00( 0.10%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 20. (0.00066) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00066) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00039) RY*( 3) H 2 s( 94.77%)p 0.06( 5.23%) -0.0128 0.9734 0.0000 0.0000 0.2287 23. (0.00000) RY*( 4) H 2 s( 5.54%)p17.04( 94.46%) 24. (0.00000) BD*( 1)Cl 1 - H 2 ( 35.72%) 0.5977*Cl 1 s( 15.82%)p 5.28( 83.55%)d 0.04( 0.62%) ( 64.28%) -0.8017* H 2 s( 99.69%)p 0.00( 0.31%) 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 / 22. RY*( 3) H 2 1.52 10.98 0.115 7. LP ( 1)Cl 1 / 22. RY*( 3) H 2 0.52 1.52 0.025 8. LP ( 2)Cl 1 / 20. RY*( 1) H 2 0.96 2.31 0.042 9. LP ( 3)Cl 1 / 21. RY*( 2) H 2 0.96 2.31 0.042 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 -0.66668 2. CR ( 1)Cl 1 2.00000 -100.45109 3. CR ( 2)Cl 1 1.99981 -10.35250 22(v) 4. CR ( 3)Cl 1 2.00000 -7.22434 5. CR ( 4)Cl 1 2.00000 -7.22434 6. CR ( 5)Cl 1 1.99994 -7.23311 7. LP ( 1)Cl 1 1.99985 -0.88775 22(v) 8. LP ( 2)Cl 1 1.99934 -0.33488 20(v) 9. LP ( 3)Cl 1 1.99934 -0.33488 21(v) 10. RY*( 1)Cl 1 0.00001 1.18471 11. RY*( 2)Cl 1 0.00000 4.23500 12. RY*( 3)Cl 1 0.00000 0.43869 13. RY*( 4)Cl 1 0.00000 0.43869 14. RY*( 5)Cl 1 0.00000 0.47457 15. RY*( 6)Cl 1 0.00000 0.86468 16. RY*( 7)Cl 1 0.00000 0.88126 17. RY*( 8)Cl 1 0.00000 0.88126 18. RY*( 9)Cl 1 0.00000 0.86468 19. RY*( 10)Cl 1 0.00000 0.44017 20. RY*( 1) H 2 0.00066 1.97474 21. RY*( 2) H 2 0.00066 1.97474 22. RY*( 3) H 2 0.00039 0.62847 23. RY*( 4) H 2 0.00000 2.48252 24. BD*( 1)Cl 1 - H 2 0.00000 0.21413 ------------------------------- Total Lewis 17.99826 ( 99.9904%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00174 ( 0.0096%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-114|FOpt|RB3LYP|6-31G(d,p)|Cl1H1|SYK2017|09 -Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,0.,0.,0.06965 87298|H,0.,0.,-1.2163253898||Version=EM64W-G09RevD.01|State=1-SG|HF=-4 60.8007787|RMSD=1.713e-009|RMSF=5.211e-005|Dipole=0.,0.,-0.5639585|Qua drupole=-0.8735341,-0.8735341,1.7470681,0.,0.,0.|PG=C*V [C*(H1Cl1)]||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 11:07:00 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_HCl.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,0.0696587298 H,0,0.,0.,-1.2163253898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.286 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 0.069659 2 1 0 0.000000 0.000000 -1.216325 --------------------------------------------------------------------- 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 0.071444 2 1 0 0.000000 0.000000 -1.214541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.9611510 311.9611510 Standard basis: 6-31G(d,p) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 13 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 24 basis functions, 59 primitive gaussians, 24 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 6.9954305106 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= 24 RedAO= T EigKep= 3.86D-02 NBF= 13 1 5 5 NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 13 1 5 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\syk2017\Desktop\1styearlab\Ko_Seoung_Yeon_HCl.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) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=929238. 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) = -460.800778745 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 24 NOA= 9 NOB= 9 NVA= 15 NVB= 15 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=906237. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.50D-15 1.11D-08 XBig12= 8.68D+00 2.81D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.50D-15 1.11D-08 XBig12= 6.30D-01 3.56D-01. 6 vectors produced by pass 2 Test12= 1.50D-15 1.11D-08 XBig12= 3.05D-03 2.87D-02. 6 vectors produced by pass 3 Test12= 1.50D-15 1.11D-08 XBig12= 3.72D-06 7.71D-04. 6 vectors produced by pass 4 Test12= 1.50D-15 1.11D-08 XBig12= 1.25D-08 3.95D-05. 4 vectors produced by pass 5 Test12= 1.50D-15 1.11D-08 XBig12= 6.70D-12 1.57D-06. 1 vectors produced by pass 6 Test12= 1.50D-15 1.11D-08 XBig12= 1.42D-15 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 35 with 6 vectors. Isotropic polarizability for W= 0.000000 8.64 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) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.55786 -9.47437 -7.23847 -7.22836 -7.22836 Alpha occ. eigenvalues -- -0.84773 -0.47433 -0.33163 -0.33163 Alpha virt. eigenvalues -- 0.01366 0.36800 0.40255 0.43685 0.43685 Alpha virt. eigenvalues -- 0.68586 0.80005 0.80005 0.86468 0.86468 Alpha virt. eigenvalues -- 1.16034 2.05856 2.05856 2.75279 4.27800 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55786 -9.47437 -7.23847 -7.22836 -7.22836 1 1 Cl 1S 0.99600 -0.28467 -0.00189 0.00000 0.00000 2 2S 0.01517 1.02220 0.00687 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99117 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99117 5 2PZ -0.00004 -0.00630 0.99047 0.00000 0.00000 6 3S -0.02109 0.07379 0.00034 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02799 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02799 9 3PZ -0.00002 -0.00120 0.03045 0.00000 0.00000 10 4S 0.00171 -0.01358 0.00215 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00736 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00736 13 4PZ -0.00010 0.00178 -0.00945 0.00000 0.00000 14 5XX 0.00757 -0.01669 0.00002 0.00000 0.00000 15 5YY 0.00757 -0.01669 0.00002 0.00000 0.00000 16 5ZZ 0.00765 -0.01573 -0.00228 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00048 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00048 20 2 H 1S 0.00005 -0.00124 0.00256 0.00000 0.00000 21 2S -0.00022 0.00300 -0.00359 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00039 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00039 24 3PZ -0.00014 -0.00052 0.00180 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.84773 -0.47433 -0.33163 -0.33163 0.01366 1 1 Cl 1S 0.08094 0.02733 0.00000 0.00000 -0.02450 2 2S -0.36382 -0.12619 0.00000 0.00000 0.10936 3 2PX 0.00000 0.00000 -0.28537 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.28537 0.00000 5 2PZ 0.04545 -0.23220 0.00000 0.00000 -0.16897 6 3S 0.73327 0.26260 0.00000 0.00000 -0.26941 7 3PX 0.00000 0.00000 0.73004 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.73004 0.00000 9 3PZ -0.10755 0.57863 0.00000 0.00000 0.46375 10 4S 0.27021 0.24735 0.00000 0.00000 -0.72409 11 4PX 0.00000 0.00000 0.40430 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.40430 0.00000 13 4PZ -0.01216 0.16969 0.00000 0.00000 0.87011 14 5XX -0.02029 0.01824 0.00000 0.00000 -0.04398 15 5YY -0.02029 0.01824 0.00000 0.00000 -0.04398 16 5ZZ 0.02127 -0.05761 0.00000 0.00000 0.10073 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.01866 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.01866 0.00000 20 2 H 1S 0.15662 -0.28655 0.00000 0.00000 0.24914 21 2S 0.04977 -0.24977 0.00000 0.00000 1.50879 22 3PX 0.00000 0.00000 0.01771 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.01771 0.00000 24 3PZ 0.01666 -0.01719 0.00000 0.00000 -0.01235 11 12 13 14 15 V V V V V Eigenvalues -- 0.36800 0.40255 0.43685 0.43685 0.68586 1 1 Cl 1S -0.05961 -0.02916 0.00000 0.00000 0.03175 2 2S 0.04945 0.06099 0.00000 0.00000 -0.03265 3 2PX 0.00000 0.00000 0.30181 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.30181 0.00000 5 2PZ -0.01321 0.23797 0.00000 0.00000 0.18170 6 3S -1.26542 -0.52542 0.00000 0.00000 0.69879 7 3PX 0.00000 0.00000 -1.16096 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.16096 0.00000 9 3PZ 0.11244 -0.94335 0.00000 0.00000 -0.68364 10 4S 1.96653 0.54265 0.00000 0.00000 -1.77015 11 4PX 0.00000 0.00000 1.23592 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.23592 0.00000 13 4PZ -0.65815 1.18628 0.00000 0.00000 1.39906 14 5XX 0.01785 -0.10153 0.00000 0.00000 0.22144 15 5YY 0.01785 -0.10153 0.00000 0.00000 0.22144 16 5ZZ -0.34080 0.11877 0.00000 0.00000 -0.36870 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01458 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01458 0.00000 20 2 H 1S -0.37113 0.25587 0.00000 0.00000 -0.86140 21 2S -0.41553 -0.05089 0.00000 0.00000 2.18749 22 3PX 0.00000 0.00000 -0.00153 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00153 0.00000 24 3PZ -0.04561 0.04911 0.00000 0.00000 0.01578 16 17 18 19 20 V V V V V Eigenvalues -- 0.80005 0.80005 0.86468 0.86468 1.16034 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00066 2 2S 0.00000 0.00000 0.00000 0.00000 0.03128 3 2PX 0.00000 -0.01332 0.00000 0.00000 0.00000 4 2PY -0.01332 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01614 6 3S 0.00000 0.00000 0.00000 0.00000 0.07339 7 3PX 0.00000 0.03860 0.00000 0.00000 0.00000 8 3PY 0.03860 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00125 10 4S 0.00000 0.00000 0.00000 0.00000 -0.17360 11 4PX 0.00000 0.01600 0.00000 0.00000 0.00000 12 4PY 0.01600 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.24726 14 5XX 0.00000 0.00000 0.86603 0.00000 0.46825 15 5YY 0.00000 0.00000 -0.86603 0.00000 0.46825 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.82390 17 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 18 5XZ 0.00000 0.95574 0.00000 0.00000 0.00000 19 5YZ 0.95574 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.92285 21 2S 0.00000 0.00000 0.00000 0.00000 -0.40892 22 3PX 0.00000 -0.17261 0.00000 0.00000 0.00000 23 3PY -0.17261 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15003 21 22 23 24 V V V V Eigenvalues -- 2.05856 2.05856 2.75279 4.27800 1 1 Cl 1S 0.00000 0.00000 -0.02965 0.16933 2 2S 0.00000 0.00000 0.15175 -0.79433 3 2PX 0.01699 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01699 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14494 -0.03702 6 3S 0.00000 0.00000 -0.56866 5.51631 7 3PX -0.02940 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.02940 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.58914 0.15492 10 4S 0.00000 0.00000 -0.52879 0.10829 11 4PX -0.15059 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.15059 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.26345 -0.05395 14 5XX 0.00000 0.00000 0.47810 -2.41449 15 5YY 0.00000 0.00000 0.47810 -2.41449 16 5ZZ 0.00000 0.00000 -0.47857 -2.60306 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.34228 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.34228 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.27323 0.13310 21 2S 0.00000 0.00000 0.64729 -0.07000 22 3PX 1.01311 0.00000 0.00000 0.00000 23 3PY 0.00000 1.01311 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.23461 0.27943 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16070 2 2S -0.61758 2.38693 3 2PX 0.00000 0.00000 2.12770 4 2PY 0.00000 0.00000 0.00000 2.12770 5 2PZ -0.00558 0.02626 0.00000 0.00000 2.07410 6 3S 0.04903 -0.44960 0.00000 0.00000 -0.05556 7 3PX 0.00000 0.00000 -0.36119 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.36119 0.00000 9 3PZ 0.01475 -0.06982 0.00000 0.00000 -0.21815 10 4S 0.06840 -0.28673 0.00000 0.00000 -0.08588 11 4PX 0.00000 0.00000 -0.24535 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24535 0.00000 13 4PZ 0.00613 -0.03048 0.00000 0.00000 -0.09866 14 5XX 0.02229 -0.02373 0.00000 0.00000 -0.01006 15 5YY 0.02229 -0.02373 0.00000 0.00000 -0.01006 16 5ZZ 0.02449 -0.03288 0.00000 0.00000 0.02438 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00970 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00970 0.00000 20 2 H 1S 0.01049 -0.04413 0.00000 0.00000 0.15240 21 2S -0.00772 0.03290 0.00000 0.00000 0.11337 22 3PX 0.00000 0.00000 -0.01088 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01088 0.00000 24 3PZ 0.00176 -0.00884 0.00000 0.00000 0.01307 6 7 8 9 10 6 3S 1.22508 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.14602 0.00000 0.00000 0.69461 10 4S 0.52411 0.00000 0.00000 0.22828 0.26877 11 4PX 0.00000 0.58991 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.58991 0.00000 0.00000 13 4PZ 0.07155 0.00000 0.00000 0.19841 0.07728 14 5XX -0.02296 0.00000 0.00000 0.02551 -0.00146 15 5YY -0.02296 0.00000 0.00000 0.02551 -0.00146 16 5ZZ -0.00172 0.00000 0.00000 -0.07134 -0.01656 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.02727 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02727 0.00000 0.00000 20 2 H 1S 0.07901 0.00000 0.00000 -0.36515 -0.05707 21 2S -0.05774 0.00000 0.00000 -0.29997 -0.09676 22 3PX 0.00000 0.02584 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02584 0.00000 0.00000 24 3PZ 0.01534 0.00000 0.00000 -0.02336 0.00052 11 12 13 14 15 11 4PX 0.32703 12 4PY 0.00000 0.32703 13 4PZ 0.00000 0.00000 0.05807 14 5XX 0.00000 0.00000 0.00662 0.00216 15 5YY 0.00000 0.00000 0.00662 0.00216 0.00216 16 5ZZ 0.00000 0.00000 -0.02008 -0.00232 -0.00232 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01508 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01508 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.10111 -0.01677 -0.01677 21 2S 0.00000 0.00000 -0.08590 -0.01123 -0.01123 22 3PX 0.01433 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.01433 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00627 -0.00129 -0.00129 16 17 18 19 20 16 5ZZ 0.00816 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00070 19 5YZ 0.00000 0.00000 0.00000 0.00070 20 2 H 1S 0.03971 0.00000 0.00000 0.00000 0.21331 21 2S 0.03081 0.00000 0.00000 0.00000 0.15871 22 3PX 0.00000 0.00000 -0.00066 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00066 0.00000 24 3PZ 0.00270 0.00000 0.00000 0.00000 0.01508 21 22 23 24 21 2S 0.12976 22 3PX 0.00000 0.00063 23 3PY 0.00000 0.00000 0.00063 24 3PZ 0.01023 0.00000 0.00000 0.00115 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16070 2 2S -0.16502 2.38693 3 2PX 0.00000 0.00000 2.12770 4 2PY 0.00000 0.00000 0.00000 2.12770 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.07410 6 3S 0.00055 -0.15098 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.11754 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11754 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07099 10 4S 0.00233 -0.07330 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01752 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01752 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00704 14 5XX 0.00006 -0.00364 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00364 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00504 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00002 -0.00102 0.00000 0.00000 -0.00342 21 2S -0.00011 0.00371 0.00000 0.00000 -0.00367 22 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 24 3PZ 0.00000 -0.00023 0.00000 0.00000 -0.00043 6 7 8 9 10 6 3S 1.22508 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.00000 0.00000 0.00000 0.69461 10 4S 0.43285 0.00000 0.00000 0.00000 0.26877 11 4PX 0.00000 0.36829 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.36829 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12388 0.00000 14 5XX -0.01667 0.00000 0.00000 0.00000 -0.00089 15 5YY -0.01667 0.00000 0.00000 0.00000 -0.00089 16 5ZZ -0.00125 0.00000 0.00000 0.00000 -0.01008 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01591 0.00000 0.00000 0.11782 -0.01756 21 2S -0.02523 0.00000 0.00000 0.09718 -0.06170 22 3PX 0.00000 0.00272 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00272 0.00000 0.00000 24 3PZ 0.00321 0.00000 0.00000 0.00719 0.00007 11 12 13 14 15 11 4PX 0.32703 12 4PY 0.00000 0.32703 13 4PZ 0.00000 0.00000 0.05807 14 5XX 0.00000 0.00000 0.00000 0.00216 15 5YY 0.00000 0.00000 0.00000 0.00072 0.00216 16 5ZZ 0.00000 0.00000 0.00000 -0.00077 -0.00077 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.04747 -0.00112 -0.00112 21 2S 0.00000 0.00000 0.05336 -0.00325 -0.00325 22 3PX 0.00221 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00221 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00047 -0.00009 -0.00009 16 17 18 19 20 16 5ZZ 0.00816 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00070 19 5YZ 0.00000 0.00000 0.00000 0.00070 20 2 H 1S 0.01309 0.00000 0.00000 0.00000 0.21331 21 2S 0.01192 0.00000 0.00000 0.00000 0.10448 22 3PX 0.00000 0.00000 0.00011 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00011 0.00000 24 3PZ 0.00106 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.12976 22 3PX 0.00000 0.00063 23 3PY 0.00000 0.00000 0.00063 24 3PZ 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98777 3 2PX 1.99260 4 2PY 1.99260 5 2PZ 1.98854 6 3S 1.46680 7 3PX 1.32096 8 3PY 1.32096 9 3PZ 0.96968 10 4S 0.53960 11 4PX 0.68001 12 4PY 0.68001 13 4PZ 0.27621 14 5XX -0.02350 15 5YY -0.02350 16 5ZZ 0.01638 17 5XY 0.00000 18 5XZ 0.00081 19 5YZ 0.00081 20 2 H 1S 0.48786 21 2S 0.30319 22 3PX 0.00562 23 3PY 0.00562 24 3PZ 0.01232 Condensed to atoms (all electrons): 1 2 1 Cl 16.925211 0.260181 2 H 0.260181 0.554428 Mulliken charges: 1 1 Cl -0.185392 2 H 0.185392 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 APT charges: 1 1 Cl -0.199574 2 H 0.199574 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 33.8528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4334 Tot= 1.4334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8520 YY= -13.8520 ZZ= -10.3272 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1749 YY= -1.1749 ZZ= 2.3499 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4752 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2884 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2884 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3780 YYYY= -15.3780 ZZZZ= -14.2969 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1260 XXZZ= -5.5504 YYZZ= -5.5504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.995430510633D+00 E-N=-1.109168646934D+03 KE= 4.593698749991D+02 Symmetry A1 KE= 3.679423288728D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.571377306312D+01 Symmetry B2 KE= 4.571377306312D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.557855 136.906922 2 O -9.474368 21.548786 3 O -7.238470 20.533606 4 O -7.228360 20.556613 5 O -7.228360 20.556613 6 O -0.847734 2.936690 7 O -0.474329 2.045161 8 O -0.331625 2.300273 9 O -0.331625 2.300273 10 V 0.013657 1.519400 11 V 0.368000 1.822921 12 V 0.402554 2.260895 13 V 0.436851 2.710799 14 V 0.436851 2.710799 15 V 0.685862 2.596651 16 V 0.800048 2.527973 17 V 0.800048 2.527973 18 V 0.864675 2.625000 19 V 0.864676 2.625000 20 V 1.160341 2.882639 21 V 2.058558 3.032146 22 V 2.058558 3.032146 23 V 2.752790 4.666809 24 V 4.278000 14.806973 Total kinetic energy from orbitals= 4.593698749991D+02 Exact polarizability: 6.336 0.000 6.336 0.000 0.000 13.236 Approx polarizability: 7.751 0.000 7.751 0.000 0.000 18.892 ******************************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: 1944 in NPA, 2563 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.45109 2 Cl 1 S Cor( 2S) 1.99981 -10.35239 3 Cl 1 S Val( 3S) 1.88640 -0.96438 4 Cl 1 S Ryd( 4S) 0.00134 0.44261 5 Cl 1 S Ryd( 5S) 0.00000 4.23395 6 Cl 1 px Cor( 2p) 2.00000 -7.22434 7 Cl 1 px Val( 3p) 1.99803 -0.33444 8 Cl 1 px Ryd( 4p) 0.00049 0.43853 9 Cl 1 py Cor( 2p) 2.00000 -7.22434 10 Cl 1 py Val( 3p) 1.99803 -0.33444 11 Cl 1 py Ryd( 4p) 0.00049 0.43853 12 Cl 1 pz Cor( 2p) 1.99994 -7.23311 13 Cl 1 pz Val( 3p) 1.38655 -0.29985 14 Cl 1 pz Ryd( 4p) 0.00293 0.48336 15 Cl 1 dxy Ryd( 3d) 0.00000 0.86468 16 Cl 1 dxz Ryd( 3d) 0.00081 0.88098 17 Cl 1 dyz Ryd( 3d) 0.00081 0.88098 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.86468 19 Cl 1 dz2 Ryd( 3d) 0.00822 1.19883 20 H 2 S Val( 1S) 0.71218 -0.10783 21 H 2 S Ryd( 2S) 0.00037 0.54859 22 H 2 px Ryd( 2p) 0.00066 1.97474 23 H 2 py Ryd( 2p) 0.00066 1.97474 24 H 2 pz Ryd( 2p) 0.00226 2.56977 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.28386 9.99974 7.26902 0.01510 17.28386 H 2 0.28386 0.00000 0.71218 0.00396 0.71614 ======================================================================= * Total * 0.00000 9.99974 7.98120 0.01906 18.00000 Natural Population -------------------------------------------------------- Core 9.99974 ( 99.9974% of 10) Valence 7.98120 ( 99.7650% of 8) Natural Minimal Basis 17.98094 ( 99.8941% of 18) Natural Rydberg Basis 0.01906 ( 0.1059% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.38)3d( 0.01) H 2 1S( 0.71) 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 17.99826 0.00174 5 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99974 ( 99.997% of 10) Valence Lewis 7.99852 ( 99.982% of 8) ================== ============================ Total Lewis 17.99826 ( 99.990% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00174 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.00174 ( 0.010% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - H 2 ( 64.28%) 0.8017*Cl 1 s( 15.82%)p 5.28( 83.55%)d 0.04( 0.62%) 0.0000 0.0000 -0.3966 0.0305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9130 -0.0454 0.0000 0.0000 0.0000 0.0000 -0.0788 ( 35.72%) 0.5977* H 2 s( 99.69%)p 0.00( 0.31%) -0.9984 0.0000 0.0000 0.0000 -0.0560 2. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99981) CR ( 2)Cl 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99994) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99985) LP ( 1)Cl 1 s( 84.22%)p 0.19( 15.77%)d 0.00( 0.01%) 0.0000 0.0000 0.9177 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3969 -0.0118 0.0000 0.0000 0.0000 0.0000 -0.0105 8. (1.99934) 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 0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 0.0000 9. (1.99934) 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 0.9997 0.0157 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0201 0.0000 0.0000 10. (0.00001) RY*( 1)Cl 1 s( 0.05%)p12.98( 0.68%)d99.99( 99.26%) 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( 0.00%)p 1.00(100.00%)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( 0.01%)p 1.00( 99.90%)d 0.00( 0.10%) 15. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 17. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 18. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Cl 1 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.00%) 20. (0.00066) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00066) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00039) RY*( 3) H 2 s( 94.77%)p 0.06( 5.23%) -0.0128 0.9734 0.0000 0.0000 0.2287 23. (0.00000) RY*( 4) H 2 s( 5.54%)p17.04( 94.46%) 24. (0.00000) BD*( 1)Cl 1 - H 2 ( 35.72%) 0.5977*Cl 1 s( 15.82%)p 5.28( 83.55%)d 0.04( 0.62%) ( 64.28%) -0.8017* H 2 s( 99.69%)p 0.00( 0.31%) 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 / 22. RY*( 3) H 2 1.52 10.98 0.115 7. LP ( 1)Cl 1 / 22. RY*( 3) H 2 0.52 1.52 0.025 8. LP ( 2)Cl 1 / 20. RY*( 1) H 2 0.96 2.31 0.042 9. LP ( 3)Cl 1 / 21. RY*( 2) H 2 0.96 2.31 0.042 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 -0.66668 2. CR ( 1)Cl 1 2.00000 -100.45109 3. CR ( 2)Cl 1 1.99981 -10.35250 22(v) 4. CR ( 3)Cl 1 2.00000 -7.22434 5. CR ( 4)Cl 1 2.00000 -7.22434 6. CR ( 5)Cl 1 1.99994 -7.23311 7. LP ( 1)Cl 1 1.99985 -0.88775 22(v) 8. LP ( 2)Cl 1 1.99934 -0.33488 20(v) 9. LP ( 3)Cl 1 1.99934 -0.33488 21(v) 10. RY*( 1)Cl 1 0.00001 1.18471 11. RY*( 2)Cl 1 0.00000 4.23500 12. RY*( 3)Cl 1 0.00000 0.43869 13. RY*( 4)Cl 1 0.00000 0.43869 14. RY*( 5)Cl 1 0.00000 0.47457 15. RY*( 6)Cl 1 0.00000 0.86468 16. RY*( 7)Cl 1 0.00000 0.88126 17. RY*( 8)Cl 1 0.00000 0.88126 18. RY*( 9)Cl 1 0.00000 0.86468 19. RY*( 10)Cl 1 0.00000 0.44017 20. RY*( 1) H 2 0.00066 1.97474 21. RY*( 2) H 2 0.00066 1.97474 22. RY*( 3) H 2 0.00039 0.62847 23. RY*( 4) H 2 0.00000 2.48252 24. BD*( 1)Cl 1 - H 2 0.00000 0.21413 ------------------------------- Total Lewis 17.99826 ( 99.9904%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00174 ( 0.0096%) ------------------------------- 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 --- 0.0054 0.0069 0.0069 27.2047 27.2047 2956.8002 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0555000 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 -- 2956.8002 Red. masses -- 1.0360 Frc consts -- 5.3365 IR Inten -- 18.0303 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 5.78515 5.78515 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) 14.97176 Rotational constant (GHZ): 311.961151 Zero-point vibrational energy 17685.6 (Joules/Mol) 4.22696 (Kcal/Mol) Vibrational temperatures: 4254.17 (Kelvin) Zero-point correction= 0.006736 (Hartree/Particle) Thermal correction to Energy= 0.009097 Thermal correction to Enthalpy= 0.010041 Thermal correction to Gibbs Free Energy= -0.011151 Sum of electronic and zero-point Energies= -460.794043 Sum of electronic and thermal Energies= -460.791682 Sum of electronic and thermal Enthalpies= -460.790738 Sum of electronic and thermal Free Energies= -460.811930 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.708 4.968 44.603 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.671 Rotational 0.592 1.987 7.932 Vibrational 4.227 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.134670D+06 5.129271 11.810583 Total V=0 0.168908D+09 8.227649 18.944862 Vib (Bot) 0.797301D-03 -3.098378 -7.134279 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 0.199142D+02 1.299162 2.991431 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000090264 2 1 0.000000000 0.000000000 -0.000090264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090264 RMS 0.000052114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090264 RMS 0.000090264 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 0.32410 ITU= 0 Eigenvalues --- 0.32410 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019693 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 2.43016 0.00009 0.00000 0.00028 0.00028 2.43044 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.256951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.286 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RB3LYP|6-31G(d,p)|Cl1H1|SYK2017|09 -Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|Cl,0.,0.,0.0696587298|H,0.,0., -1.2163253898||Version=EM64W-G09RevD.01|State=1-SG|HF=-460.8007787|RMS D=0.000e+000|RMSF=5.211e-005|ZeroPoint=0.0067361|Thermal=0.0090966|Dip ole=0.,0.,-0.5639585|DipoleDeriv=-0.2320604,0.,0.,0.,-0.2320604,0.,0., 0.,-0.1346013,0.2320604,0.,0.,0.,0.2320604,0.,0.,0.,0.1346013|Polar=6. 3356579,0.,6.3356579,0.,0.,13.2361924|PG=C*V [C*(H1Cl1)]|NImag=0||0.00 002744,0.,0.00002744,0.,0.,0.32410138,-0.00002744,0.,0.,0.00002744,0., -0.00002744,0.,0.,0.00002744,0.,0.,-0.32410138,0.,0.,0.32410138||0.,0. ,-0.00009026,0.,0.,0.00009026|||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 09 11:07:48 2018.