Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4092. 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 29-Feb-2016 ****************************************** %chk=H:\firstyearlabs\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. 0.07222 H 0. 0. -1.22778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 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 0.072222 2 1 0 0.000000 0.000000 -1.227778 --------------------------------------------------------------------- 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 0.072222 2 1 0 0.000000 0.000000 -1.227778 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 305.2706283 305.2706283 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 6.9200096508 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= 3.87D-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=929190. 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) = -460.800670325 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0032 ********************************************************************** 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 -- -101.55845 -9.47463 -7.23880 -7.22863 -7.22863 Alpha occ. eigenvalues -- -0.84554 -0.47260 -0.33130 -0.33130 Alpha virt. eigenvalues -- 0.00878 0.37024 0.40409 0.43695 0.43695 Alpha virt. eigenvalues -- 0.68300 0.80179 0.80179 0.86491 0.86491 Alpha virt. eigenvalues -- 1.14686 2.05256 2.05256 2.72698 4.27587 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.55845 -9.47463 -7.23880 -7.22863 -7.22863 1 1 Cl 1S 0.99600 -0.28467 -0.00188 0.00000 0.00000 2 2S 0.01517 1.02221 0.00683 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 -0.00627 0.99048 0.00000 0.00000 6 3S -0.02109 0.07374 0.00033 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.02797 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02797 9 3PZ -0.00002 -0.00118 0.03038 0.00000 0.00000 10 4S 0.00171 -0.01351 0.00208 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 0.00174 -0.00941 0.00000 0.00000 14 5XX 0.00756 -0.01668 0.00002 0.00000 0.00000 15 5YY 0.00756 -0.01668 0.00002 0.00000 0.00000 16 5ZZ 0.00764 -0.01573 -0.00220 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00047 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00047 20 2 H 1S 0.00006 -0.00120 0.00247 0.00000 0.00000 21 2S -0.00021 0.00293 -0.00351 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00037 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00037 24 3PZ -0.00013 -0.00055 0.00183 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.84554 -0.47260 -0.33130 -0.33130 0.00878 1 1 Cl 1S 0.08111 0.02693 0.00000 0.00000 -0.02431 2 2S -0.36463 -0.12428 0.00000 0.00000 0.10852 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 0.04406 -0.23168 0.00000 0.00000 -0.17075 6 3S 0.73506 0.25922 0.00000 0.00000 -0.26714 7 3PX 0.00000 0.00000 0.00000 0.73006 0.00000 8 3PY 0.00000 0.00000 0.73006 0.00000 0.00000 9 3PZ -0.10474 0.57804 0.00000 0.00000 0.46779 10 4S 0.27276 0.24209 0.00000 0.00000 -0.69511 11 4PX 0.00000 0.00000 0.00000 0.40445 0.00000 12 4PY 0.00000 0.00000 0.40445 0.00000 0.00000 13 4PZ -0.01237 0.17179 0.00000 0.00000 0.85023 14 5XX -0.02005 0.01794 0.00000 0.00000 -0.04282 15 5YY -0.02005 0.01794 0.00000 0.00000 -0.04282 16 5ZZ 0.02091 -0.05739 0.00000 0.00000 0.09853 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.01832 0.00000 19 5YZ 0.00000 0.00000 -0.01832 0.00000 0.00000 20 2 H 1S 0.15295 -0.28649 0.00000 0.00000 0.25238 21 2S 0.04926 -0.25153 0.00000 0.00000 1.47412 22 3PX 0.00000 0.00000 0.00000 0.01737 0.00000 23 3PY 0.00000 0.00000 0.01737 0.00000 0.00000 24 3PZ 0.01646 -0.01745 0.00000 0.00000 -0.01209 11 12 13 14 15 V V V V V Eigenvalues -- 0.37024 0.40409 0.43695 0.43695 0.68300 1 1 Cl 1S -0.06156 -0.02522 0.00000 0.00000 0.03132 2 2S 0.05367 0.05782 0.00000 0.00000 -0.03227 3 2PX 0.00000 0.00000 0.30186 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.30186 0.00000 5 2PZ -0.00007 0.23964 0.00000 0.00000 0.17959 6 3S -1.29994 -0.44174 0.00000 0.00000 0.68873 7 3PX 0.00000 0.00000 -1.16111 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.16111 0.00000 9 3PZ 0.06055 -0.95434 0.00000 0.00000 -0.67411 10 4S 1.99507 0.40706 0.00000 0.00000 -1.73019 11 4PX 0.00000 0.00000 1.23573 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.23573 0.00000 13 4PZ -0.58271 1.23446 0.00000 0.00000 1.37289 14 5XX 0.01102 -0.10271 0.00000 0.00000 0.21827 15 5YY 0.01102 -0.10271 0.00000 0.00000 0.21827 16 5ZZ -0.33360 0.14266 0.00000 0.00000 -0.36366 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01374 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01374 0.00000 20 2 H 1S -0.35149 0.27490 0.00000 0.00000 -0.87114 21 2S -0.41707 -0.00824 0.00000 0.00000 2.16061 22 3PX 0.00000 0.00000 -0.00041 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00041 0.00000 24 3PZ -0.04538 0.05435 0.00000 0.00000 0.01043 16 17 18 19 20 V V V V V Eigenvalues -- 0.80179 0.80179 0.86491 0.86491 1.14686 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00138 2 2S 0.00000 0.00000 0.00000 0.00000 0.02879 3 2PX -0.01253 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.01253 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01165 6 3S 0.00000 0.00000 0.00000 0.00000 0.08663 7 3PX 0.03581 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.03581 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01866 10 4S 0.00000 0.00000 0.00000 0.00000 -0.18140 11 4PX 0.01706 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.01706 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.25617 14 5XX 0.00000 0.00000 0.86603 0.00000 0.46562 15 5YY 0.00000 0.00000 -0.86603 0.00000 0.46562 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.82307 17 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 18 5XZ 0.95781 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.95781 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.91000 21 2S 0.00000 0.00000 0.00000 0.00000 -0.40112 22 3PX -0.17040 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.17040 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.14970 21 22 23 24 V V V V Eigenvalues -- 2.05256 2.05256 2.72698 4.27587 1 1 Cl 1S 0.00000 0.00000 -0.02917 0.16942 2 2S 0.00000 0.00000 0.15169 -0.79425 3 2PX 0.00000 0.01534 0.00000 0.00000 4 2PY 0.01534 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14070 -0.03522 6 3S 0.00000 0.00000 -0.55908 5.51576 7 3PX 0.00000 -0.02290 0.00000 0.00000 8 3PY -0.02290 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.55989 0.14499 10 4S 0.00000 0.00000 -0.53206 0.10508 11 4PX 0.00000 -0.15211 0.00000 0.00000 12 4PY -0.15211 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.27123 -0.05096 14 5XX 0.00000 0.00000 0.47830 -2.41472 15 5YY 0.00000 0.00000 0.47830 -2.41472 16 5ZZ 0.00000 0.00000 -0.45885 -2.59245 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.33219 0.00000 0.00000 19 5YZ 0.33219 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.24559 0.12055 21 2S 0.00000 0.00000 0.64743 -0.06562 22 3PX 0.00000 1.01156 0.00000 0.00000 23 3PY 1.01156 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.22040 0.27168 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16071 2 2S -0.61765 2.38718 3 2PX 0.00000 0.00000 2.12772 4 2PY 0.00000 0.00000 0.00000 2.12772 5 2PZ -0.00557 0.02616 0.00000 0.00000 2.07343 6 3S 0.04921 -0.45035 0.00000 0.00000 -0.05560 7 3PX 0.00000 0.00000 -0.36123 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.36123 0.00000 9 3PZ 0.01467 -0.06929 0.00000 0.00000 -0.21686 10 4S 0.06838 -0.28664 0.00000 0.00000 -0.08384 11 4PX 0.00000 0.00000 -0.24543 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24543 0.00000 13 4PZ 0.00609 -0.03025 0.00000 0.00000 -0.09935 14 5XX 0.02228 -0.02371 0.00000 0.00000 -0.00983 15 5YY 0.02228 -0.02371 0.00000 0.00000 -0.00983 16 5ZZ 0.02448 -0.03294 0.00000 0.00000 0.02428 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00952 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00952 0.00000 20 2 H 1S 0.01018 -0.04276 0.00000 0.00000 0.15113 21 2S -0.00764 0.03253 0.00000 0.00000 0.11390 22 3PX 0.00000 0.00000 -0.01065 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.01065 0.00000 24 3PZ 0.00177 -0.00877 0.00000 0.00000 0.01318 6 7 8 9 10 6 3S 1.22677 7 3PX 0.00000 1.06754 8 3PY 0.00000 0.00000 1.06754 9 3PZ 0.14555 0.00000 0.00000 0.69205 10 4S 0.52443 0.00000 0.00000 0.22289 0.26639 11 4PX 0.00000 0.59013 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.59013 0.00000 0.00000 13 4PZ 0.07113 0.00000 0.00000 0.20061 0.07634 14 5XX -0.02295 0.00000 0.00000 0.02498 -0.00178 15 5YY -0.02295 0.00000 0.00000 0.02498 -0.00178 16 5ZZ -0.00166 0.00000 0.00000 -0.07083 -0.01594 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.02677 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02677 0.00000 0.00000 20 2 H 1S 0.07616 0.00000 0.00000 -0.36309 -0.05523 21 2S -0.05754 0.00000 0.00000 -0.30132 -0.09500 22 3PX 0.00000 0.02535 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02535 0.00000 0.00000 24 3PZ 0.01508 0.00000 0.00000 -0.02351 0.00055 11 12 13 14 15 11 4PX 0.32726 12 4PY 0.00000 0.32726 13 4PZ 0.00000 0.00000 0.05951 14 5XX 0.00000 0.00000 0.00660 0.00212 15 5YY 0.00000 0.00000 0.00660 0.00212 0.00212 16 5ZZ 0.00000 0.00000 -0.02025 -0.00226 -0.00226 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.01481 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.01481 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 -0.10226 -0.01637 -0.01637 21 2S 0.00000 0.00000 -0.08756 -0.01110 -0.01110 22 3PX 0.01406 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.01406 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 -0.00644 -0.00127 -0.00127 16 17 18 19 20 16 5ZZ 0.00808 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00067 19 5YZ 0.00000 0.00000 0.00000 0.00067 20 2 H 1S 0.03931 0.00000 0.00000 0.00000 0.21096 21 2S 0.03085 0.00000 0.00000 0.00000 0.15916 22 3PX 0.00000 0.00000 -0.00064 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00064 0.00000 24 3PZ 0.00270 0.00000 0.00000 0.00000 0.01505 21 22 23 24 21 2S 0.13143 22 3PX 0.00000 0.00060 23 3PY 0.00000 0.00000 0.00060 24 3PZ 0.01039 0.00000 0.00000 0.00116 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16071 2 2S -0.16503 2.38718 3 2PX 0.00000 0.00000 2.12772 4 2PY 0.00000 0.00000 0.00000 2.12772 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.07343 6 3S 0.00055 -0.15123 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.11756 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.11756 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.07058 10 4S 0.00233 -0.07328 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 -0.00709 14 5XX 0.00006 -0.00363 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00363 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00505 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 -0.00092 0.00000 0.00000 -0.00320 21 2S -0.00011 0.00359 0.00000 0.00000 -0.00365 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 -0.00021 0.00000 0.00000 -0.00040 6 7 8 9 10 6 3S 1.22677 7 3PX 0.00000 1.06754 8 3PY 0.00000 0.00000 1.06754 9 3PZ 0.00000 0.00000 0.00000 0.69205 10 4S 0.43312 0.00000 0.00000 0.00000 0.26639 11 4PX 0.00000 0.36843 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.36843 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12525 0.00000 14 5XX -0.01666 0.00000 0.00000 0.00000 -0.00108 15 5YY -0.01666 0.00000 0.00000 0.00000 -0.00108 16 5ZZ -0.00120 0.00000 0.00000 0.00000 -0.00970 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 0.01483 0.00000 0.00000 0.11411 -0.01673 21 2S -0.02477 0.00000 0.00000 0.09716 -0.05999 22 3PX 0.00000 0.00255 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00255 0.00000 0.00000 24 3PZ 0.00307 0.00000 0.00000 0.00711 0.00008 11 12 13 14 15 11 4PX 0.32726 12 4PY 0.00000 0.32726 13 4PZ 0.00000 0.00000 0.05951 14 5XX 0.00000 0.00000 0.00000 0.00212 15 5YY 0.00000 0.00000 0.00000 0.00071 0.00212 16 5ZZ 0.00000 0.00000 0.00000 -0.00075 -0.00075 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 0.04780 -0.00105 -0.00105 21 2S 0.00000 0.00000 0.05445 -0.00316 -0.00316 22 3PX 0.00213 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00213 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00051 -0.00008 -0.00008 16 17 18 19 20 16 5ZZ 0.00808 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00067 19 5YZ 0.00000 0.00000 0.00000 0.00067 20 2 H 1S 0.01257 0.00000 0.00000 0.00000 0.21096 21 2S 0.01180 0.00000 0.00000 0.00000 0.10478 22 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00010 0.00000 24 3PZ 0.00104 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 2S 0.13143 22 3PX 0.00000 0.00060 23 3PY 0.00000 0.00000 0.00060 24 3PZ 0.00000 0.00000 0.00000 0.00116 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98778 3 2PX 1.99260 4 2PY 1.99260 5 2PZ 1.98850 6 3S 1.46781 7 3PX 1.32096 8 3PY 1.32096 9 3PZ 0.96510 10 4S 0.54005 11 4PX 0.68031 12 4PY 0.68031 13 4PZ 0.28042 14 5XX -0.02353 15 5YY -0.02353 16 5ZZ 0.01609 17 5XY 0.00000 18 5XZ 0.00078 19 5YZ 0.00078 20 2 H 1S 0.48210 21 2S 0.30836 22 3PX 0.00535 23 3PY 0.00535 24 3PZ 0.01219 Condensed to atoms (all electrons): 1 2 1 Cl 16.927577 0.259060 2 H 0.259060 0.554302 Mulliken charges: 1 1 Cl -0.186637 2 H 0.186637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 33.9776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4425 Tot= 1.4425 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8685 YY= -13.8685 ZZ= -10.2975 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1904 YY= -1.1904 ZZ= 2.3807 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.5260 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2740 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2740 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.4045 YYYY= -15.4045 ZZZZ= -14.3600 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1348 XXZZ= -5.5947 YYZZ= -5.5947 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.920009650792D+00 E-N=-1.109006516893D+03 KE= 4.593505459179D+02 Symmetry A1 KE= 3.679227365268D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.571390469558D+01 Symmetry B2 KE= 4.571390469558D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.558451 136.906989 2 O -9.474632 21.549137 3 O -7.238796 20.534120 4 O -7.228635 20.556827 5 O -7.228635 20.556827 6 O -0.845542 2.942795 7 O -0.472605 2.028327 8 O -0.331298 2.300126 9 O -0.331298 2.300126 10 V 0.008784 1.529893 11 V 0.370239 1.870120 12 V 0.404087 2.233306 13 V 0.436946 2.711580 14 V 0.436946 2.711580 15 V 0.682995 2.570625 16 V 0.801794 2.530549 17 V 0.801794 2.530549 18 V 0.864907 2.625000 19 V 0.864907 2.625000 20 V 1.146865 2.860520 21 V 2.052563 3.017537 22 V 2.052563 3.017537 23 V 2.726982 4.604131 24 V 4.275870 14.809600 Total kinetic energy from orbitals= 4.593505459179D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.46241 2 Cl 1 S Cor( 2S) 1.99981 -10.34411 3 Cl 1 S Val( 3S) 1.88996 -0.96476 4 Cl 1 S Ryd( 4S) 0.00127 0.44073 5 Cl 1 S Ryd( 5S) 0.00000 4.23355 6 Cl 1 px Cor( 2p) 2.00000 -7.22482 7 Cl 1 px Val( 3p) 1.99812 -0.33396 8 Cl 1 px Ryd( 4p) 0.00047 0.43881 9 Cl 1 py Cor( 2p) 2.00000 -7.22482 10 Cl 1 py Val( 3p) 1.99812 -0.33396 11 Cl 1 py Ryd( 4p) 0.00047 0.43881 12 Cl 1 pz Cor( 2p) 1.99994 -7.23370 13 Cl 1 pz Val( 3p) 1.38527 -0.30119 14 Cl 1 pz Ryd( 4p) 0.00283 0.48170 15 Cl 1 dxy Ryd( 3d) 0.00000 0.86491 16 Cl 1 dxz Ryd( 3d) 0.00078 0.87857 17 Cl 1 dyz Ryd( 3d) 0.00078 0.87857 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.86491 19 Cl 1 dz2 Ryd( 3d) 0.00814 1.18366 20 H 2 S Val( 1S) 0.71022 -0.11408 21 H 2 S Ryd( 2S) 0.00036 0.55775 22 H 2 px Ryd( 2p) 0.00063 1.97277 23 H 2 py Ryd( 2p) 0.00063 1.97277 24 H 2 pz Ryd( 2p) 0.00220 2.54866 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.28597 9.99975 7.27147 0.01475 17.28597 H 2 0.28597 0.00000 0.71022 0.00382 0.71403 ======================================================================= * Total * 0.00000 9.99975 7.98169 0.01856 18.00000 Natural Population -------------------------------------------------------- Core 9.99975 ( 99.9975% of 10) Valence 7.98169 ( 99.7711% of 8) Natural Minimal Basis 17.98144 ( 99.8969% of 18) Natural Rydberg Basis 0.01856 ( 0.1031% 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 17.99835 0.00165 5 1 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99975 ( 99.997% of 10) Valence Lewis 7.99860 ( 99.983% of 8) ================== ============================ Total Lewis 17.99835 ( 99.991% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00165 ( 0.009% of 18) ================== ============================ Total non-Lewis 0.00165 ( 0.009% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - H 2 ( 64.38%) 0.8024*Cl 1 s( 15.37%)p 5.47( 84.01%)d 0.04( 0.62%) 0.0000 0.0000 -0.3909 0.0297 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9155 -0.0447 0.0000 0.0000 0.0000 0.0000 -0.0785 ( 35.62%) 0.5968* H 2 s( 99.69%)p 0.00( 0.31%) -0.9985 0.0000 0.0000 0.0000 -0.0553 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. (1.99986) LP ( 1)Cl 1 s( 84.67%)p 0.18( 15.32%)d 0.00( 0.01%) 0.0000 0.0000 0.9201 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3912 -0.0114 0.0000 0.0000 0.0000 0.0000 -0.0100 8. (1.99937) 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 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 0.0000 9. (1.99937) 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 0.0154 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0197 0.0000 0.0000 10. (0.00001) RY*( 1)Cl 1 s( 0.05%)p15.24( 0.78%)d99.99( 99.16%) 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( 99.79%)d 0.00( 0.20%) 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( 99.91%)p 0.00( 0.09%)d 0.00( 0.00%) 20. (0.00063) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 21. (0.00063) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0000 22. (0.00038) RY*( 3) H 2 s( 95.05%)p 0.05( 4.95%) -0.0123 0.9748 0.0000 0.0000 0.2225 23. (0.00000) RY*( 4) H 2 s( 5.26%)p18.02( 94.74%) 24. (0.00000) BD*( 1)Cl 1 - H 2 ( 35.62%) 0.5968*Cl 1 s( 15.37%)p 5.47( 84.01%)d 0.04( 0.62%) ( 64.38%) -0.8024* 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 1.47 10.97 0.113 8. LP ( 2)Cl 1 / 20. RY*( 1) H 2 0.90 2.31 0.041 9. LP ( 3)Cl 1 / 21. RY*( 2) H 2 0.90 2.31 0.041 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 -0.65869 2. CR ( 1)Cl 1 2.00000 -100.46240 3. CR ( 2)Cl 1 1.99981 -10.34421 22(v) 4. CR ( 3)Cl 1 2.00000 -7.22482 5. CR ( 4)Cl 1 2.00000 -7.22482 6. CR ( 5)Cl 1 1.99994 -7.23369 7. LP ( 1)Cl 1 1.99986 -0.88946 8. LP ( 2)Cl 1 1.99937 -0.33439 20(v) 9. LP ( 3)Cl 1 1.99937 -0.33439 21(v) 10. RY*( 1)Cl 1 0.00001 1.17245 11. RY*( 2)Cl 1 0.00000 4.23434 12. RY*( 3)Cl 1 0.00000 0.43896 13. RY*( 4)Cl 1 0.00000 0.43896 14. RY*( 5)Cl 1 0.00000 0.47213 15. RY*( 6)Cl 1 0.00000 0.86491 16. RY*( 7)Cl 1 0.00000 0.87884 17. RY*( 8)Cl 1 0.00000 0.87884 18. RY*( 9)Cl 1 0.00000 0.86491 19. RY*( 10)Cl 1 0.00000 0.43778 20. RY*( 1) H 2 0.00063 1.97277 21. RY*( 2) H 2 0.00063 1.97277 22. RY*( 3) H 2 0.00038 0.62994 23. RY*( 4) H 2 0.00000 2.46934 24. BD*( 1)Cl 1 - H 2 0.00000 0.19826 ------------------------------- Total Lewis 17.99835 ( 99.9908%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00165 ( 0.0092%) ------------------------------- 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 -0.008170785 2 1 0.000000000 0.000000000 0.008170785 ------------------------------------------------------------------- Cartesian Forces: Max 0.008170785 RMS 0.004717405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008170785 RMS 0.008170785 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 0.29899 ITU= 0 Eigenvalues --- 0.29899 RFO step: Lambda=-2.23121068D-04 EMin= 2.98994376D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01930909 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 2.45664 -0.00817 0.00000 -0.02731 -0.02731 2.42934 Item Value Threshold Converged? Maximum Force 0.008171 0.000450 NO RMS Force 0.008171 0.000300 NO Maximum Displacement 0.013654 0.001800 NO RMS Displacement 0.019309 0.001200 NO Predicted change in Energy=-1.116437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.064997 2 1 0 0.000000 0.000000 -1.220553 --------------------------------------------------------------------- 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 0.071419 2 1 0 0.000000 0.000000 -1.214130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 312.1720428 312.1720428 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 6.9977946353 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: "H:\firstyearlabs\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=929190. 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) = -460.800778562 A.U. after 7 cycles NFock= 7 Conv=0.61D-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 0.000356671 2 1 0.000000000 0.000000000 -0.000356671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356671 RMS 0.000205924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000356671 RMS 0.000356671 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= -1.08D-04 DEPred=-1.12D-04 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 5.0454D-01 8.1922D-02 Trust test= 9.69D-01 RLast= 2.73D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.31228 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.31228 RFO step: Lambda= 0.00000000D+00 EMin= 3.12278946D-01 Quartic linear search produced a step of -0.04028. Iteration 1 RMS(Cart)= 0.00077772 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 2.42934 0.00036 0.00110 0.00000 0.00110 2.43044 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000357 0.000300 NO Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-2.034078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.065288 2 1 0 0.000000 0.000000 -1.220844 --------------------------------------------------------------------- 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 0.071452 2 1 0 0.000000 0.000000 -1.214680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.8895693 311.8895693 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 6.9946278893 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: "H:\firstyearlabs\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=929190. 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) = -460.800778758 A.U. after 6 cycles NFock= 6 Conv=0.40D-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 -0.000000078 2 1 0.000000000 0.000000000 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000078 RMS 0.000000045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000078 RMS 0.000000078 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 DE= -1.96D-07 DEPred=-2.03D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.10D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.31228 ITU= 0 1 Eigenvalues --- 0.31228 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.08801856D-14. DidBck=F Rises=F RFO-DIIS coefs: 0.99978 0.00022 Iteration 1 RMS(Cart)= 0.00000017 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 2.43044 0.00000 0.00000 0.00000 0.00000 2.43044 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.717026D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.065288 2 1 0 0.000000 0.000000 -1.220844 --------------------------------------------------------------------- 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 0.071452 2 1 0 0.000000 0.000000 -1.214680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.8895693 311.8895693 ********************************************************************** 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 -- -0.84771 -0.47431 -0.33162 -0.33162 Alpha virt. eigenvalues -- 0.01361 0.36802 0.40257 0.43685 0.43685 Alpha virt. eigenvalues -- 0.68583 0.80007 0.80007 0.86468 0.86468 Alpha virt. eigenvalues -- 1.16020 2.05849 2.05849 2.75251 4.27798 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 -0.00227 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 -- -0.84771 -0.47431 -0.33162 -0.33162 0.01361 1 1 Cl 1S 0.08094 0.02733 0.00000 0.00000 -0.02450 2 2S -0.36383 -0.12617 0.00000 0.00000 0.10935 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 0.04544 -0.23219 0.00000 0.00000 -0.16899 6 3S 0.73329 0.26257 0.00000 0.00000 -0.26939 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 -0.10752 0.57862 0.00000 0.00000 0.46379 10 4S 0.27024 0.24729 0.00000 0.00000 -0.72378 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 0.16972 0.00000 0.00000 0.86989 14 5XX -0.02029 0.01824 0.00000 0.00000 -0.04397 15 5YY -0.02029 0.01824 0.00000 0.00000 -0.04397 16 5ZZ 0.02126 -0.05761 0.00000 0.00000 0.10071 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.01865 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.01865 0.00000 20 2 H 1S 0.15659 -0.28655 0.00000 0.00000 0.24917 21 2S 0.04976 -0.24978 0.00000 0.00000 1.50841 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 -- 0.36802 0.40257 0.43685 0.43685 0.68583 1 1 Cl 1S -0.05964 -0.02912 0.00000 0.00000 0.03175 2 2S 0.04949 0.06096 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 -0.01308 0.23799 0.00000 0.00000 0.18168 6 3S -1.26581 -0.52457 0.00000 0.00000 0.69868 7 3PX 0.00000 0.00000 -1.16097 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.16097 0.00000 9 3PZ 0.11191 -0.94348 0.00000 0.00000 -0.68354 10 4S 1.96687 0.54126 0.00000 0.00000 -1.76973 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 -0.65739 1.18680 0.00000 0.00000 1.39878 14 5XX 0.01778 -0.10154 0.00000 0.00000 0.22141 15 5YY 0.01778 -0.10154 0.00000 0.00000 0.22141 16 5ZZ -0.34073 0.11902 0.00000 0.00000 -0.36864 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01457 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01457 0.00000 20 2 H 1S -0.37094 0.25607 0.00000 0.00000 -0.86150 21 2S -0.41556 -0.05045 0.00000 0.00000 2.18720 22 3PX 0.00000 0.00000 -0.00152 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00152 0.00000 24 3PZ -0.04561 0.04916 0.00000 0.00000 0.01573 16 17 18 19 20 V V V V V Eigenvalues -- 0.80007 0.80007 0.86468 0.86468 1.16020 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00067 2 2S 0.00000 0.00000 0.00000 0.00000 0.03125 3 2PX -0.01331 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.01331 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01610 6 3S 0.00000 0.00000 0.00000 0.00000 0.07353 7 3PX 0.03857 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.03857 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00144 10 4S 0.00000 0.00000 0.00000 0.00000 -0.17369 11 4PX 0.01601 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.01601 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.24736 14 5XX 0.00000 0.00000 0.86603 0.00000 0.46822 15 5YY 0.00000 0.00000 -0.86603 0.00000 0.46822 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.82389 17 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 18 5XZ 0.95577 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.95577 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.92271 21 2S 0.00000 0.00000 0.00000 0.00000 -0.40883 22 3PX -0.17259 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.17259 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15002 21 22 23 24 V V V V Eigenvalues -- 2.05849 2.05849 2.75251 4.27798 1 1 Cl 1S 0.00000 0.00000 -0.02964 0.16933 2 2S 0.00000 0.00000 0.15175 -0.79433 3 2PX 0.01697 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01697 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14490 -0.03700 6 3S 0.00000 0.00000 -0.56856 5.51630 7 3PX -0.02933 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.02933 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.58882 0.15481 10 4S 0.00000 0.00000 -0.52882 0.10826 11 4PX -0.15061 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.15061 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.26353 -0.05392 14 5XX 0.00000 0.00000 0.47811 -2.41449 15 5YY 0.00000 0.00000 0.47811 -2.41449 16 5ZZ 0.00000 0.00000 -0.47835 -2.60295 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.34217 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.34217 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.27293 0.13296 21 2S 0.00000 0.00000 0.64730 -0.06995 22 3PX 1.01309 0.00000 0.00000 0.00000 23 3PY 0.00000 1.01309 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.23446 0.27935 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 2.07409 6 3S 0.04903 -0.44961 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 0.01474 -0.06981 0.00000 0.00000 -0.21813 10 4S 0.06840 -0.28673 0.00000 0.00000 -0.08585 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 -0.04412 0.00000 0.00000 0.15239 21 2S -0.00772 0.03290 0.00000 0.00000 0.11338 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 1.22510 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.14601 0.00000 0.00000 0.69458 10 4S 0.52412 0.00000 0.00000 0.22823 0.26875 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 0.19844 0.07727 14 5XX -0.02296 0.00000 0.00000 0.02551 -0.00147 15 5YY -0.02296 0.00000 0.00000 0.02551 -0.00147 16 5ZZ -0.00171 0.00000 0.00000 -0.07134 -0.01656 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.02726 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02726 0.00000 0.00000 20 2 H 1S 0.07898 0.00000 0.00000 -0.36513 -0.05705 21 2S -0.05774 0.00000 0.00000 -0.29999 -0.09674 22 3PX 0.00000 0.02583 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02583 0.00000 0.00000 24 3PZ 0.01533 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 0.05809 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 -0.02009 -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 -0.10113 -0.01676 -0.01676 21 2S 0.00000 0.00000 -0.08592 -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 -0.00628 -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 0.03970 0.00000 0.00000 0.00000 0.21328 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 0.12978 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 2.07409 6 3S 0.00055 -0.15099 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 0.00370 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 1.22510 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.00000 0.00000 0.00000 0.69458 10 4S 0.43285 0.00000 0.00000 0.00000 0.26875 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 0.12389 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 -0.00124 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 0.01590 0.00000 0.00000 0.11778 -0.01755 21 2S -0.02523 0.00000 0.00000 0.09718 -0.06169 22 3PX 0.00000 0.00271 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00271 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 0.05809 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 0.04748 -0.00112 -0.00112 21 2S 0.00000 0.00000 0.05337 -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 0.00048 -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 0.21328 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 0.12978 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 1.46681 7 3PX 1.32096 8 3PY 1.32096 9 3PZ 0.96963 10 4S 0.53960 11 4PX 0.68002 12 4PY 0.68002 13 4PZ 0.27626 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 0.48780 21 2S 0.30325 22 3PX 0.00562 23 3PY 0.00562 24 3PZ 0.01232 Condensed to atoms (all electrons): 1 2 1 Cl 16.925236 0.260169 2 H 0.260169 0.554426 Mulliken charges: 1 1 Cl -0.185405 2 H 0.185405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 33.8541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4335 Tot= 1.4335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8521 YY= -13.8521 ZZ= -10.3269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1751 YY= -1.1751 ZZ= 2.3502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4757 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2883 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2883 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3783 YYYY= -15.3783 ZZZZ= -14.2976 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1261 XXZZ= -5.5509 YYZZ= -5.5509 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.994627889256D+00 E-N=-1.109166921141D+03 KE= 4.593696668591D+02 Symmetry A1 KE= 3.679421186546D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.571377410225D+01 Symmetry B2 KE= 4.571377410225D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.557862 136.906922 2 O -9.474371 21.548790 3 O -7.238474 20.533611 4 O -7.228363 20.556616 5 O -7.228363 20.556616 6 O -0.847710 2.936753 7 O -0.474311 2.044983 8 O -0.331622 2.300271 9 O -0.331622 2.300271 10 V 0.013606 1.519513 11 V 0.368025 1.823404 12 V 0.402568 2.260615 13 V 0.436852 2.710808 14 V 0.436852 2.710808 15 V 0.685831 2.596381 16 V 0.800066 2.527999 17 V 0.800066 2.527999 18 V 0.864678 2.625000 19 V 0.864678 2.625000 20 V 1.160197 2.882399 21 V 2.058494 3.031989 22 V 2.058494 3.031989 23 V 2.752515 4.666146 24 V 4.277979 14.806999 Total kinetic energy from orbitals= 4.593696668591D+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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.45121 2 Cl 1 S Cor( 2S) 1.99981 -10.35230 3 Cl 1 S Val( 3S) 1.88644 -0.96438 4 Cl 1 S Ryd( 4S) 0.00134 0.44258 5 Cl 1 S Ryd( 5S) 0.00000 4.23395 6 Cl 1 px Cor( 2p) 2.00000 -7.22435 7 Cl 1 px Val( 3p) 1.99804 -0.33443 8 Cl 1 px Ryd( 4p) 0.00049 0.43853 9 Cl 1 py Cor( 2p) 2.00000 -7.22435 10 Cl 1 py Val( 3p) 1.99804 -0.33443 11 Cl 1 py Ryd( 4p) 0.00049 0.43853 12 Cl 1 pz Cor( 2p) 1.99994 -7.23312 13 Cl 1 pz Val( 3p) 1.38654 -0.29987 14 Cl 1 pz Ryd( 4p) 0.00293 0.48335 15 Cl 1 dxy Ryd( 3d) 0.00000 0.86468 16 Cl 1 dxz Ryd( 3d) 0.00081 0.88096 17 Cl 1 dyz Ryd( 3d) 0.00081 0.88096 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.86468 19 Cl 1 dz2 Ryd( 3d) 0.00822 1.19867 20 H 2 S Val( 1S) 0.71216 -0.10790 21 H 2 S Ryd( 2S) 0.00037 0.54869 22 H 2 px Ryd( 2p) 0.00066 1.97472 23 H 2 py Ryd( 2p) 0.00066 1.97472 24 H 2 pz Ryd( 2p) 0.00226 2.56954 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.28388 9.99974 7.26905 0.01509 17.28388 H 2 0.28388 0.00000 0.71216 0.00396 0.71612 ======================================================================= * Total * 0.00000 9.99974 7.98121 0.01905 18.00000 Natural Population -------------------------------------------------------- Core 9.99974 ( 99.9974% of 10) Valence 7.98121 ( 99.7651% of 8) Natural Minimal Basis 17.98095 ( 99.8942% of 18) Natural Rydberg Basis 0.01905 ( 0.1058% 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( 83.56%)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( 84.23%)p 0.19( 15.76%)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 0.3968 -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%)p13.00( 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 0.2286 23. (0.00000) RY*( 4) H 2 s( 5.54%)p17.05( 94.46%) 24. (0.00000) BD*( 1)Cl 1 - H 2 ( 35.72%) 0.5977*Cl 1 s( 15.82%)p 5.28( 83.56%)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 -0.66660 2. CR ( 1)Cl 1 2.00000 -100.45121 3. CR ( 2)Cl 1 1.99981 -10.35241 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 -0.88777 22(v) 8. LP ( 2)Cl 1 1.99934 -0.33487 20(v) 9. LP ( 3)Cl 1 1.99934 -0.33487 21(v) 10. RY*( 1)Cl 1 0.00001 1.18458 11. RY*( 2)Cl 1 0.00000 4.23499 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 0.47454 15. RY*( 6)Cl 1 0.00000 0.86468 16. RY*( 7)Cl 1 0.00000 0.88123 17. RY*( 8)Cl 1 0.00000 0.88123 18. RY*( 9)Cl 1 0.00000 0.86468 19. RY*( 10)Cl 1 0.00000 0.44015 20. RY*( 1) H 2 0.00066 1.97472 21. RY*( 2) H 2 0.00066 1.97472 22. RY*( 3) H 2 0.00039 0.62849 23. RY*( 4) H 2 0.00000 2.48238 24. BD*( 1)Cl 1 - H 2 0.00000 0.21396 ------------------------------- 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-111|FOpt|RB3LYP|6-31G(d,p)|Cl1H1|JR3915|29- Feb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||Title Card Required||0,1|Cl,0.,0.,0.065288 062|H,0.,0.,-1.220843622||Version=EM64W-G09RevD.01|State=1-SG|HF=-460. 8007788|RMSD=4.031e-009|RMSF=4.501e-008|Dipole=0.,0.,-0.5639961|Quadru pole=-0.8736543,-0.8736543,1.7473086,0.,0.,0.|PG=C*V [C*(H1Cl1)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 15:39:52 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\firstyearlabs\hcl.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,0.065288062 H,0,0.,0.,-1.220843622 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2861 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 0.065288 2 1 0 0.000000 0.000000 -1.220844 --------------------------------------------------------------------- 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 0.071452 2 1 0 0.000000 0.000000 -1.214680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 311.8895693 311.8895693 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 6.9946278893 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: "H:\firstyearlabs\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=929190. 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) = -460.800778758 A.U. after 1 cycles NFock= 1 Conv=0.45D-09 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 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= 6.31D-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= 3.73D-06 7.72D-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 -- -0.84771 -0.47431 -0.33162 -0.33162 Alpha virt. eigenvalues -- 0.01361 0.36802 0.40257 0.43685 0.43685 Alpha virt. eigenvalues -- 0.68583 0.80007 0.80007 0.86468 0.86468 Alpha virt. eigenvalues -- 1.16020 2.05849 2.05849 2.75251 4.27798 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 -0.00227 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 -- -0.84771 -0.47431 -0.33162 -0.33162 0.01361 1 1 Cl 1S 0.08094 0.02733 0.00000 0.00000 -0.02450 2 2S -0.36383 -0.12617 0.00000 0.00000 0.10935 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 0.04544 -0.23219 0.00000 0.00000 -0.16899 6 3S 0.73329 0.26257 0.00000 0.00000 -0.26939 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 -0.10752 0.57862 0.00000 0.00000 0.46379 10 4S 0.27024 0.24729 0.00000 0.00000 -0.72378 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 0.16972 0.00000 0.00000 0.86989 14 5XX -0.02029 0.01824 0.00000 0.00000 -0.04397 15 5YY -0.02029 0.01824 0.00000 0.00000 -0.04397 16 5ZZ 0.02126 -0.05761 0.00000 0.00000 0.10071 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.01865 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.01865 0.00000 20 2 H 1S 0.15659 -0.28655 0.00000 0.00000 0.24917 21 2S 0.04976 -0.24978 0.00000 0.00000 1.50841 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 -- 0.36802 0.40257 0.43685 0.43685 0.68583 1 1 Cl 1S -0.05964 -0.02912 0.00000 0.00000 0.03175 2 2S 0.04949 0.06096 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 -0.01308 0.23799 0.00000 0.00000 0.18168 6 3S -1.26581 -0.52457 0.00000 0.00000 0.69868 7 3PX 0.00000 0.00000 -1.16097 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.16097 0.00000 9 3PZ 0.11191 -0.94348 0.00000 0.00000 -0.68354 10 4S 1.96687 0.54126 0.00000 0.00000 -1.76973 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 -0.65739 1.18680 0.00000 0.00000 1.39878 14 5XX 0.01778 -0.10154 0.00000 0.00000 0.22141 15 5YY 0.01778 -0.10154 0.00000 0.00000 0.22141 16 5ZZ -0.34073 0.11902 0.00000 0.00000 -0.36864 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01457 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.01457 0.00000 20 2 H 1S -0.37094 0.25607 0.00000 0.00000 -0.86150 21 2S -0.41556 -0.05045 0.00000 0.00000 2.18720 22 3PX 0.00000 0.00000 -0.00152 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 -0.00152 0.00000 24 3PZ -0.04561 0.04916 0.00000 0.00000 0.01573 16 17 18 19 20 V V V V V Eigenvalues -- 0.80007 0.80007 0.86468 0.86468 1.16020 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00067 2 2S 0.00000 0.00000 0.00000 0.00000 0.03125 3 2PX -0.01331 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.01331 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.01610 6 3S 0.00000 0.00000 0.00000 0.00000 0.07353 7 3PX 0.03857 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.03857 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00144 10 4S 0.00000 0.00000 0.00000 0.00000 -0.17369 11 4PX 0.01601 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.01601 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.24736 14 5XX 0.00000 0.00000 0.86603 0.00000 0.46822 15 5YY 0.00000 0.00000 -0.86603 0.00000 0.46822 16 5ZZ 0.00000 0.00000 0.00000 0.00000 -0.82389 17 5XY 0.00000 0.00000 0.00000 1.00000 0.00000 18 5XZ 0.95577 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.95577 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.92271 21 2S 0.00000 0.00000 0.00000 0.00000 -0.40883 22 3PX -0.17259 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.17259 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.15002 21 22 23 24 V V V V Eigenvalues -- 2.05849 2.05849 2.75251 4.27798 1 1 Cl 1S 0.00000 0.00000 -0.02964 0.16933 2 2S 0.00000 0.00000 0.15175 -0.79433 3 2PX 0.01697 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01697 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14490 -0.03700 6 3S 0.00000 0.00000 -0.56856 5.51630 7 3PX -0.02933 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.02933 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.58882 0.15481 10 4S 0.00000 0.00000 -0.52882 0.10826 11 4PX -0.15061 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.15061 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.26353 -0.05392 14 5XX 0.00000 0.00000 0.47811 -2.41449 15 5YY 0.00000 0.00000 0.47811 -2.41449 16 5ZZ 0.00000 0.00000 -0.47835 -2.60295 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.34217 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.34217 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.27293 0.13296 21 2S 0.00000 0.00000 0.64730 -0.06995 22 3PX 1.01309 0.00000 0.00000 0.00000 23 3PY 0.00000 1.01309 0.00000 0.00000 24 3PZ 0.00000 0.00000 1.23446 0.27935 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 2.07409 6 3S 0.04903 -0.44961 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 0.01474 -0.06981 0.00000 0.00000 -0.21813 10 4S 0.06840 -0.28673 0.00000 0.00000 -0.08585 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 -0.04412 0.00000 0.00000 0.15239 21 2S -0.00772 0.03290 0.00000 0.00000 0.11338 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 1.22510 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.14601 0.00000 0.00000 0.69458 10 4S 0.52412 0.00000 0.00000 0.22823 0.26875 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 0.19844 0.07727 14 5XX -0.02296 0.00000 0.00000 0.02551 -0.00147 15 5YY -0.02296 0.00000 0.00000 0.02551 -0.00147 16 5ZZ -0.00171 0.00000 0.00000 -0.07134 -0.01656 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.02726 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.02726 0.00000 0.00000 20 2 H 1S 0.07898 0.00000 0.00000 -0.36513 -0.05705 21 2S -0.05774 0.00000 0.00000 -0.29999 -0.09674 22 3PX 0.00000 0.02583 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.02583 0.00000 0.00000 24 3PZ 0.01533 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 0.05809 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 -0.02009 -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 -0.10113 -0.01676 -0.01676 21 2S 0.00000 0.00000 -0.08592 -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 -0.00628 -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 0.03970 0.00000 0.00000 0.00000 0.21328 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 0.12978 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 2.07409 6 3S 0.00055 -0.15099 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 0.00370 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 1.22510 7 3PX 0.00000 1.06750 8 3PY 0.00000 0.00000 1.06750 9 3PZ 0.00000 0.00000 0.00000 0.69458 10 4S 0.43285 0.00000 0.00000 0.00000 0.26875 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 0.12389 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 -0.00124 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 0.01590 0.00000 0.00000 0.11778 -0.01755 21 2S -0.02523 0.00000 0.00000 0.09718 -0.06169 22 3PX 0.00000 0.00271 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00271 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 0.05809 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 0.04748 -0.00112 -0.00112 21 2S 0.00000 0.00000 0.05337 -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 0.00048 -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 0.21328 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 0.12978 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 1.46681 7 3PX 1.32096 8 3PY 1.32096 9 3PZ 0.96963 10 4S 0.53960 11 4PX 0.68002 12 4PY 0.68002 13 4PZ 0.27626 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 0.48780 21 2S 0.30325 22 3PX 0.00562 23 3PY 0.00562 24 3PZ 0.01232 Condensed to atoms (all electrons): 1 2 1 Cl 16.925236 0.260169 2 H 0.260169 0.554426 Mulliken charges: 1 1 Cl -0.185405 2 H 0.185405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 APT charges: 1 1 Cl -0.199561 2 H 0.199561 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 Electronic spatial extent (au): = 33.8541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4335 Tot= 1.4335 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8521 YY= -13.8521 ZZ= -10.3269 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1751 YY= -1.1751 ZZ= 2.3502 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.4757 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2883 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2883 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3783 YYYY= -15.3783 ZZZZ= -14.2976 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1261 XXZZ= -5.5509 YYZZ= -5.5509 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.994627889256D+00 E-N=-1.109166921317D+03 KE= 4.593696669288D+02 Symmetry A1 KE= 3.679421186854D+02 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 4.571377412169D+01 Symmetry B2 KE= 4.571377412169D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.557862 136.906922 2 O -9.474371 21.548790 3 O -7.238474 20.533611 4 O -7.228363 20.556616 5 O -7.228363 20.556616 6 O -0.847710 2.936753 7 O -0.474311 2.044983 8 O -0.331622 2.300271 9 O -0.331622 2.300271 10 V 0.013606 1.519513 11 V 0.368025 1.823404 12 V 0.402568 2.260615 13 V 0.436852 2.710807 14 V 0.436852 2.710807 15 V 0.685831 2.596381 16 V 0.800066 2.527999 17 V 0.800066 2.527999 18 V 0.864678 2.625000 19 V 0.864678 2.625000 20 V 1.160197 2.882399 21 V 2.058494 3.031989 22 V 2.058494 3.031989 23 V 2.752515 4.666146 24 V 4.277979 14.806999 Total kinetic energy from orbitals= 4.593696669288D+02 Exact polarizability: 6.336 0.000 6.336 0.000 0.000 13.239 Approx polarizability: 7.750 0.000 7.750 0.000 0.000 18.897 ******************************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 ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.45121 2 Cl 1 S Cor( 2S) 1.99981 -10.35230 3 Cl 1 S Val( 3S) 1.88644 -0.96438 4 Cl 1 S Ryd( 4S) 0.00134 0.44258 5 Cl 1 S Ryd( 5S) 0.00000 4.23395 6 Cl 1 px Cor( 2p) 2.00000 -7.22435 7 Cl 1 px Val( 3p) 1.99804 -0.33443 8 Cl 1 px Ryd( 4p) 0.00049 0.43853 9 Cl 1 py Cor( 2p) 2.00000 -7.22435 10 Cl 1 py Val( 3p) 1.99804 -0.33443 11 Cl 1 py Ryd( 4p) 0.00049 0.43853 12 Cl 1 pz Cor( 2p) 1.99994 -7.23312 13 Cl 1 pz Val( 3p) 1.38654 -0.29987 14 Cl 1 pz Ryd( 4p) 0.00293 0.48335 15 Cl 1 dxy Ryd( 3d) 0.00000 0.86468 16 Cl 1 dxz Ryd( 3d) 0.00081 0.88096 17 Cl 1 dyz Ryd( 3d) 0.00081 0.88096 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.86468 19 Cl 1 dz2 Ryd( 3d) 0.00822 1.19867 20 H 2 S Val( 1S) 0.71216 -0.10790 21 H 2 S Ryd( 2S) 0.00037 0.54869 22 H 2 px Ryd( 2p) 0.00066 1.97472 23 H 2 py Ryd( 2p) 0.00066 1.97472 24 H 2 pz Ryd( 2p) 0.00226 2.56954 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.28388 9.99974 7.26905 0.01509 17.28388 H 2 0.28388 0.00000 0.71216 0.00396 0.71612 ======================================================================= * Total * 0.00000 9.99974 7.98121 0.01905 18.00000 Natural Population -------------------------------------------------------- Core 9.99974 ( 99.9974% of 10) Valence 7.98121 ( 99.7651% of 8) Natural Minimal Basis 17.98095 ( 99.8942% of 18) Natural Rydberg Basis 0.01905 ( 0.1058% 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( 83.56%)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( 84.23%)p 0.19( 15.76%)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 0.3968 -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%)p13.00( 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 0.2286 23. (0.00000) RY*( 4) H 2 s( 5.54%)p17.05( 94.46%) 24. (0.00000) BD*( 1)Cl 1 - H 2 ( 35.72%) 0.5977*Cl 1 s( 15.82%)p 5.28( 83.56%)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 -0.66660 2. CR ( 1)Cl 1 2.00000 -100.45121 3. CR ( 2)Cl 1 1.99981 -10.35241 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 -0.88777 22(v) 8. LP ( 2)Cl 1 1.99934 -0.33487 20(v) 9. LP ( 3)Cl 1 1.99934 -0.33487 21(v) 10. RY*( 1)Cl 1 0.00001 1.18458 11. RY*( 2)Cl 1 0.00000 4.23499 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 0.47454 15. RY*( 6)Cl 1 0.00000 0.86468 16. RY*( 7)Cl 1 0.00000 0.88123 17. RY*( 8)Cl 1 0.00000 0.88123 18. RY*( 9)Cl 1 0.00000 0.86468 19. RY*( 10)Cl 1 0.00000 0.44015 20. RY*( 1) H 2 0.00066 1.97472 21. RY*( 2) H 2 0.00066 1.97472 22. RY*( 3) H 2 0.00039 0.62849 23. RY*( 4) H 2 0.00000 2.48238 24. BD*( 1)Cl 1 - H 2 0.00000 0.21396 ------------------------------- 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 --- 0.0019 0.0019 0.0037 41.7955 41.7955 2955.5979 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0555319 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 -- 2955.5979 Red. masses -- 1.0360 Frc consts -- 5.3322 IR Inten -- 18.0260 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 5.78648 5.78648 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) 14.96832 Rotational constant (GHZ): 311.889569 Zero-point vibrational energy 17678.4 (Joules/Mol) 4.22524 (Kcal/Mol) Vibrational temperatures: 4252.44 (Kelvin) Zero-point correction= 0.006733 (Hartree/Particle) Thermal correction to Energy= 0.009094 Thermal correction to Enthalpy= 0.010038 Thermal correction to Gibbs Free Energy= -0.011154 Sum of electronic and zero-point Energies= -460.794045 Sum of electronic and thermal Energies= -460.791685 Sum of electronic and thermal Enthalpies= -460.790741 Sum of electronic and thermal Free Energies= -460.811933 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.706 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 4.225 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.135092D+06 5.130631 11.813714 Total V=0 0.168946D+09 8.227749 18.945092 Vib (Bot) 0.799617D-03 -3.097118 -7.131377 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 0.199187D+02 1.299262 2.991661 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000000078 2 1 0.000000000 0.000000000 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000078 RMS 0.000000045 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000078 RMS 0.000000078 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 0.32384 ITU= 0 Eigenvalues --- 0.32384 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000017 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 2.43044 0.00000 0.00000 0.00000 0.00000 2.43044 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-9.318527D-15 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RB3LYP|6-31G(d,p)|Cl1H1|JR3915|29- Feb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||Title Card Required||0,1|Cl,0.,0.,0.065288062|H,0.,0.,-1 .220843622||Version=EM64W-G09RevD.01|State=1-SG|HF=-460.8007788|RMSD=4 .500e-010|RMSF=4.485e-008|ZeroPoint=0.0067333|Thermal=0.0090938|Dipole =0.,0.,-0.5639961|DipoleDeriv=-0.2320492,0.,0.,0.,-0.2320492,0.,0.,0., -0.1345851,0.2320492,0.,0.,0.,0.2320492,0.,0.,0.,0.1345851|Polar=6.335 5543,0.,6.3355543,0.,0.,13.2390614|PG=C*V [C*(H1Cl1)]|NImag=0||0.00006 476,0.,0.00006476,0.,0.,0.32383784,-0.00006476,0.,0.,0.00006476,0.,-0. 00006476,0.,0.,0.00006476,0.,0.,-0.32383784,0.,0.,0.32383784||0.,0.,0. 00000008,0.,0.,-0.00000008|||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 15:40:02 2016.