Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9380. 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 22-Feb-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rew18\2 Modelling\Cl2 optimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full) ---------------------------------------------------------------------- 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=1/1; 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=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -1.73375 2.21362 0. Cl -3.02375 2.21362 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.29 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -1.733746 2.213622 0.000000 2 17 0 -3.023746 2.213622 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.645000 2 17 0 0.000000 0.000000 -0.645000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 17.3694628 17.3694628 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 118.5521033198 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 7.15D-03 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -919.555940023 A.U. after 10 cycles NFock= 10 Conv=0.49D-09 -V/T= 1.9976 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.56754-101.56754 -9.53610 -9.52740 -7.31136 Alpha occ. eigenvalues -- -7.28833 -7.27611 -7.27611 -7.27373 -7.27373 Alpha occ. eigenvalues -- -1.27577 -0.67345 -0.59998 -0.59998 -0.50938 Alpha occ. eigenvalues -- -0.21141 -0.21141 Alpha virt. eigenvalues -- 0.14778 0.15518 0.26552 0.26552 0.35152 Alpha virt. eigenvalues -- 0.48312 0.49438 0.49438 0.61561 0.61561 Alpha virt. eigenvalues -- 0.62995 0.62995 0.73907 0.94825 0.94825 Alpha virt. eigenvalues -- 1.03324 1.42773 1.42773 2.37879 4.21667 Alpha virt. eigenvalues -- 4.34303 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -101.56754-101.56754 -9.53610 -9.52740 -7.31136 1 1 Cl 1S 0.70426 0.70426 -0.20081 -0.20117 -0.00631 2 2S 0.01082 0.01078 0.72017 0.72322 0.02433 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00005 -0.01737 -0.01451 0.69642 6 3S -0.01506 -0.01495 0.05595 0.05902 -0.00190 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00007 -0.00046 -0.00281 -0.00711 0.02384 10 4S 0.00102 0.00154 -0.00730 -0.02389 -0.00183 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00008 -0.00009 0.00144 0.00750 -0.00681 14 5XX 0.00550 0.00532 -0.01434 -0.01276 0.00342 15 5YY 0.00550 0.00532 -0.01434 -0.01276 0.00342 16 5ZZ 0.00541 0.00581 -0.01066 -0.00897 -0.00508 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.70426 -0.70426 -0.20081 0.20117 -0.00631 21 2S 0.01082 -0.01078 0.72017 -0.72322 0.02433 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00005 -0.00005 0.01737 -0.01451 -0.69642 25 3S -0.01506 0.01495 0.05595 -0.05902 -0.00190 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00007 -0.00046 0.00281 -0.00711 -0.02384 29 4S 0.00102 -0.00154 -0.00730 0.02389 -0.00183 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00008 -0.00009 -0.00144 0.00750 0.00681 33 5XX 0.00550 -0.00532 -0.01434 0.01276 0.00342 34 5YY 0.00550 -0.00532 -0.01434 0.01276 0.00342 35 5ZZ 0.00541 -0.00581 -0.01066 0.00897 -0.00508 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -7.28833 -7.27611 -7.27611 -7.27373 -7.27373 1 1 Cl 1S -0.00422 0.00000 0.00000 0.00000 0.00000 2 2S 0.01386 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70025 0.00000 0.00000 0.70043 4 2PY 0.00000 0.00000 0.70025 0.70043 0.00000 5 2PZ 0.70034 0.00000 0.00000 0.00000 0.00000 6 3S -0.00709 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.02048 0.00000 0.00000 0.02266 8 3PY 0.00000 0.00000 0.02048 0.02266 0.00000 9 3PZ 0.03267 0.00000 0.00000 0.00000 0.00000 10 4S -0.00033 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00505 0.00000 0.00000 -0.00756 12 4PY 0.00000 0.00000 -0.00505 -0.00756 0.00000 13 4PZ -0.00504 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00177 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00177 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00735 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00140 0.00000 0.00000 -0.00283 19 5YZ 0.00000 0.00000 -0.00140 -0.00283 0.00000 20 2 Cl 1S 0.00422 0.00000 0.00000 0.00000 0.00000 21 2S -0.01386 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.70025 0.00000 0.00000 -0.70043 23 2PY 0.00000 0.00000 0.70025 -0.70043 0.00000 24 2PZ 0.70034 0.00000 0.00000 0.00000 0.00000 25 3S 0.00709 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.02048 0.00000 0.00000 -0.02266 27 3PY 0.00000 0.00000 0.02048 -0.02266 0.00000 28 3PZ 0.03267 0.00000 0.00000 0.00000 0.00000 29 4S 0.00033 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 -0.00505 0.00000 0.00000 0.00756 31 4PY 0.00000 0.00000 -0.00505 0.00756 0.00000 32 4PZ -0.00504 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00177 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00177 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00735 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00140 0.00000 0.00000 -0.00283 38 5YZ 0.00000 0.00000 0.00140 -0.00283 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (PIU)--O (PIU)--O (SGG)--O Eigenvalues -- -1.27577 -0.67345 -0.59998 -0.59998 -0.50938 1 1 Cl 1S 0.06075 0.05730 0.00000 0.00000 0.02016 2 2S -0.28080 -0.25910 0.00000 0.00000 -0.09289 3 2PX 0.00000 0.00000 -0.21418 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.21418 0.00000 5 2PZ 0.14802 -0.08810 0.00000 0.00000 -0.22230 6 3S 0.47856 0.54097 0.00000 0.00000 0.19004 7 3PX 0.00000 0.00000 0.52465 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.52465 0.00000 9 3PZ -0.26164 0.20340 0.00000 0.00000 0.51493 10 4S 0.06121 0.39656 0.00000 0.00000 0.27115 11 4PX 0.00000 0.00000 0.12456 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.12456 0.00000 13 4PZ 0.02132 -0.00817 0.00000 0.00000 0.09583 14 5XX -0.04412 0.00838 0.00000 0.00000 0.03551 15 5YY -0.04412 0.00838 0.00000 0.00000 0.03551 16 5ZZ 0.06959 -0.03743 0.00000 0.00000 -0.07156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.11510 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.11510 0.00000 20 2 Cl 1S 0.06075 -0.05730 0.00000 0.00000 0.02016 21 2S -0.28080 0.25910 0.00000 0.00000 -0.09289 22 2PX 0.00000 0.00000 -0.21418 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.21418 0.00000 24 2PZ -0.14802 -0.08810 0.00000 0.00000 0.22230 25 3S 0.47856 -0.54097 0.00000 0.00000 0.19004 26 3PX 0.00000 0.00000 0.52465 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.52465 0.00000 28 3PZ 0.26164 0.20340 0.00000 0.00000 -0.51493 29 4S 0.06121 -0.39656 0.00000 0.00000 0.27115 30 4PX 0.00000 0.00000 0.12456 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.12456 0.00000 32 4PZ -0.02132 -0.00817 0.00000 0.00000 -0.09583 33 5XX -0.04412 -0.00838 0.00000 0.00000 0.03551 34 5YY -0.04412 -0.00838 0.00000 0.00000 0.03551 35 5ZZ 0.06959 0.03743 0.00000 0.00000 -0.07156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.11510 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.11510 0.00000 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (PIU)--V Eigenvalues -- -0.21141 -0.21141 0.14778 0.15518 0.26552 1 1 Cl 1S 0.00000 0.00000 0.02875 0.02783 0.00000 2 2S 0.00000 0.00000 -0.13956 -0.01100 0.00000 3 2PX 0.00000 -0.20983 0.00000 0.00000 0.12312 4 2PY -0.20983 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.07276 0.03863 0.00000 6 3S 0.00000 0.00000 0.29947 0.63105 0.00000 7 3PX 0.00000 0.57294 0.00000 0.00000 -0.50304 8 3PY 0.57294 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.19567 -0.15893 0.00000 10 4S 0.00000 0.00000 3.68432 -0.45854 0.00000 11 4PX 0.00000 0.49905 0.00000 0.00000 0.64291 12 4PY 0.49905 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -2.34575 0.72699 0.00000 14 5XX 0.00000 0.00000 0.06452 -0.07837 0.00000 15 5YY 0.00000 0.00000 0.06452 -0.07837 0.00000 16 5ZZ 0.00000 0.00000 -0.17211 0.24293 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.05243 0.00000 0.00000 0.29253 19 5YZ 0.05243 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.02875 0.02783 0.00000 21 2S 0.00000 0.00000 0.13956 -0.01100 0.00000 22 2PX 0.00000 0.20983 0.00000 0.00000 0.12312 23 2PY 0.20983 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.07276 -0.03863 0.00000 25 3S 0.00000 0.00000 -0.29947 0.63105 0.00000 26 3PX 0.00000 -0.57294 0.00000 0.00000 -0.50304 27 3PY -0.57294 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.19567 0.15893 0.00000 29 4S 0.00000 0.00000 -3.68432 -0.45854 0.00000 30 4PX 0.00000 -0.49905 0.00000 0.00000 0.64291 31 4PY -0.49905 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -2.34575 -0.72699 0.00000 33 5XX 0.00000 0.00000 -0.06452 -0.07837 0.00000 34 5YY 0.00000 0.00000 -0.06452 -0.07837 0.00000 35 5ZZ 0.00000 0.00000 0.17211 0.24293 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.05243 0.00000 0.00000 -0.29253 38 5YZ 0.05243 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (SGG)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.26552 0.35152 0.48312 0.49438 0.49438 1 1 Cl 1S 0.00000 -0.03859 -0.02539 0.00000 0.00000 2 2S 0.00000 0.06218 -0.01212 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.22113 4 2PY 0.12312 0.00000 0.00000 0.22113 0.00000 5 2PZ 0.00000 0.13732 0.19385 0.00000 0.00000 6 3S 0.00000 -0.73794 -0.63293 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.87541 8 3PY -0.50304 0.00000 0.00000 -0.87541 0.00000 9 3PZ 0.00000 -0.49844 -0.71235 0.00000 0.00000 10 4S 0.00000 0.93751 2.49271 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.40267 12 4PY 0.64291 0.00000 0.00000 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-0.00239 0.00069 0.00023 34 5YY 0.00000 0.00000 -0.00239 0.00023 0.00069 35 5ZZ 0.00000 0.00000 0.00463 -0.00206 -0.00206 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01233 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01233 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.02340 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.03201 19 5YZ 0.00000 0.00000 0.00000 0.03201 20 2 Cl 1S 0.00014 0.00000 0.00000 0.00000 2.16041 21 2S -0.00622 0.00000 0.00000 0.00000 -0.16507 22 2PX 0.00000 0.00000 -0.00251 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00251 0.00000 24 2PZ -0.00530 0.00000 0.00000 0.00000 0.00000 25 3S 0.03185 0.00000 0.00000 0.00000 0.00044 26 3PX 0.00000 0.00000 0.04651 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.04651 0.00000 28 3PZ 0.04496 0.00000 0.00000 0.00000 0.00000 29 4S -0.00033 0.00000 0.00000 0.00000 0.00272 30 4PX 0.00000 0.00000 0.01233 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.01233 0.00000 32 4PZ 0.00463 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00206 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00206 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00858 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00781 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00781 0.00000 21 22 23 24 25 21 2S 2.39466 22 2PX 0.00000 2.14168 23 2PY 0.00000 0.00000 2.14168 24 2PZ 0.00000 0.00000 0.00000 2.11015 25 3S -0.14083 0.00000 0.00000 0.00000 1.12980 26 3PX 0.00000 -0.13172 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.13172 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.08558 0.00000 29 4S -0.08573 0.00000 0.00000 0.00000 0.48478 30 4PX 0.00000 -0.02002 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.02002 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00369 0.00000 33 5XX -0.00380 0.00000 0.00000 0.00000 -0.01680 34 5YY -0.00380 0.00000 0.00000 0.00000 -0.01680 35 5ZZ -0.00535 0.00000 0.00000 0.00000 -0.00258 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.20891 27 3PY 0.00000 1.20891 28 3PZ 0.00000 0.00000 0.75336 29 4S 0.00000 0.00000 0.00000 0.47032 30 4PX 0.43828 0.00000 0.00000 0.00000 0.52930 31 4PY 0.00000 0.43828 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.05210 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.01299 0.00000 34 5YY 0.00000 0.00000 0.00000 0.01299 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.03612 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.52930 32 4PZ 0.00000 0.01967 33 5XX 0.00000 0.00000 0.00744 34 5YY 0.00000 0.00000 0.00248 0.00744 35 5ZZ 0.00000 0.00000 -0.00375 -0.00375 0.02340 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.03201 38 5YZ 0.00000 0.00000 0.03201 Gross orbital populations: 1 1 1 Cl 1S 1.99863 2 2S 1.98725 3 2PX 1.99275 4 2PY 1.99275 5 2PZ 1.98907 6 3S 1.38759 7 3PX 1.39546 8 3PY 1.39546 9 3PZ 1.03032 10 4S 0.59727 11 4PX 0.51564 12 4PY 0.51564 13 4PZ 0.00646 14 5XX -0.02134 15 5YY -0.02134 16 5ZZ 0.04610 17 5XY 0.00000 18 5XZ 0.09616 19 5YZ 0.09616 20 2 Cl 1S 1.99863 21 2S 1.98725 22 2PX 1.99275 23 2PY 1.99275 24 2PZ 1.98907 25 3S 1.38759 26 3PX 1.39546 27 3PY 1.39546 28 3PZ 1.03032 29 4S 0.59727 30 4PX 0.51564 31 4PY 0.51564 32 4PZ 0.00646 33 5XX -0.02134 34 5YY -0.02134 35 5ZZ 0.04610 36 5XY 0.00000 37 5XZ 0.09616 38 5YZ 0.09616 Condensed to atoms (all electrons): 1 2 1 Cl 18.036684 -1.036684 2 Cl -1.036684 18.036684 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 104.3111 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.5922 YY= -23.5922 ZZ= -25.1770 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5283 YY= 0.5283 ZZ= -1.0565 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.0690 YYYY= -24.0690 ZZZZ= -83.0464 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.0230 XXZZ= -20.7769 YYZZ= -20.7769 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.185521033198D+02 E-N=-2.425399483110D+03 KE= 9.217583436516D+02 Symmetry AG KE= 3.720122338583D+02 Symmetry B1G KE= 4.532266824538D-34 Symmetry B2G KE= 4.625582216265D+01 Symmetry B3G KE= 4.625582216265D+01 Symmetry AU KE= 1.277316405691D-33 Symmetry B1U KE= 3.647411638541D+02 Symmetry B2U KE= 4.624665080697D+01 Symmetry B3U KE= 4.624665080697D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -101.567541 136.899832 2 (SGU)--O -101.567538 136.900646 3 (SGG)--O -9.536102 21.432743 4 (SGU)--O -9.527405 21.549091 5 (SGG)--O -7.311363 20.325141 6 (SGU)--O -7.288329 20.574151 7 (PIU)--O -7.276109 20.521250 8 (PIU)--O -7.276109 20.521250 9 (PIG)--O -7.273727 20.540119 10 (PIG)--O -7.273727 20.540119 11 (SGG)--O -1.275769 4.282658 12 (SGU)--O -0.673451 3.346694 13 (PIU)--O -0.599976 2.602075 14 (PIU)--O -0.599976 2.602075 15 (SGG)--O -0.509376 3.065742 16 (PIG)--O -0.211411 2.587792 17 (PIG)--O -0.211411 2.587792 18 (SGU)--V 0.147784 1.638076 19 (SGG)--V 0.155176 1.371968 20 (PIU)--V 0.265523 1.658584 21 (PIU)--V 0.265523 1.658584 22 (SGG)--V 0.351518 2.360110 23 (SGU)--V 0.483115 2.979266 24 (PIG)--V 0.494376 2.928181 25 (PIG)--V 0.494376 2.928181 26 (PIU)--V 0.615611 3.056907 27 (PIU)--V 0.615611 3.056907 28 (DLTG)--V 0.629951 2.462507 29 (DLTG)--V 0.629951 2.462507 30 (SGU)--V 0.739074 3.350526 31 (DLTU)--V 0.948255 2.826715 32 (DLTU)--V 0.948255 2.826715 33 (SGG)--V 1.033240 2.934516 34 (PIG)--V 1.427733 3.649917 35 (PIG)--V 1.427733 3.649917 36 (SGU)--V 2.378794 8.618903 37 (SGG)--V 4.216672 15.354694 38 (SGU)--V 4.343027 14.498533 Total kinetic energy from orbitals= 9.217583436516D+02 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 2.122330138 0.000000000 0.000000000 2 17 -2.122330138 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 2.122330138 RMS 1.225327877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.122330138 RMS 2.122330138 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 17.34000 ITU= 0 Eigenvalues --- 17.34000 RFO step: Lambda=-2.55983711D-01 EMin= 1.73400000D+01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08528731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43775 2.12233 0.00000 0.12061 0.12061 2.55836 Item Value Threshold Converged? Maximum Force 2.122330 0.000450 NO RMS Force 2.122330 0.000300 NO Maximum Displacement 0.060307 0.001800 NO RMS Displacement 0.085287 0.001200 NO Predicted change in Energy=-1.298539D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.701833 2.213622 0.000000 2 17 0 -3.055659 2.213622 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.676913 2 17 0 0.000000 0.000000 -0.676913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 15.7702956 15.7702956 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 112.9629400303 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 9.09D-03 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rew18\2 Modelling\Cl2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -919.777587682 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.9988 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 1.578899057 0.000000000 0.000000000 2 17 -1.578899057 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.578899057 RMS 0.911577795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 1.578899057 RMS 1.578899057 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.22D-01 DEPred=-1.30D-01 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6184D-01 Trust test= 1.71D+00 RLast= 1.21D-01 DXMaxT set to 3.62D-01 The second derivative matrix: R1 R1 4.50552 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.427 exceeds DXMaxT= 0.362 scaled by 0.507 Quartic linear search produced a step of 6.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.52368678 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.32368678 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.12368678 Iteration 4 RMS(Cart)= 0.08745976 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55836 1.57890 0.72369 0.00000 0.72369 3.28205 Item Value Threshold Converged? Maximum Force 1.578899 0.000450 NO RMS Force 1.578899 0.000300 NO Maximum Displacement 0.361843 0.001800 NO RMS Displacement 0.511724 0.001200 NO Predicted change in Energy=-3.719329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.510354 2.213622 0.000000 2 17 0 -3.247139 2.213622 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.868392 2 17 0 0.000000 0.000000 -0.868392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.5823869 9.5823869 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 88.0547767019 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.63D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rew18\2 Modelling\Cl2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.299015470 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0021 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 0.226998341 0.000000000 0.000000000 2 17 -0.226998341 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.226998341 RMS 0.131057553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.226998341 RMS 0.226998341 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R1 1.86807 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 1.027 exceeds DXMaxT= 0.362 scaled by 0.705 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.52368678 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.32368678 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.12368678 Iteration 4 RMS(Cart)= 0.08745976 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28205 0.22700 0.72369 0.00000 0.72369 4.00573 Item Value Threshold Converged? Maximum Force 0.226998 0.000450 NO RMS Force 0.226998 0.000300 NO Maximum Displacement 0.361843 0.001800 NO RMS Displacement 0.511724 0.001200 NO Predicted change in Energy=-3.249006D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.318874 2.213622 0.000000 2 17 0 -3.438618 2.213622 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.059872 2 17 0 0.000000 0.000000 -1.059872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.4327870 6.4327870 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 72.1465645639 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.76D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rew18\2 Modelling\Cl2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.348157783 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 -0.021852439 0.000000000 0.000000000 2 17 0.021852439 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.021852439 RMS 0.012616511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021852439 RMS 0.021852439 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 The second derivative matrix: R1 R1 0.34387 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.34387 RFO step: Lambda= 0.00000000D+00 EMin= 3.43865310D-01 Quartic linear search produced a step of -0.21870. Iteration 1 RMS(Cart)= 0.11191641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.88D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00573 -0.02185 -0.15827 0.00000 -0.15827 3.84746 Item Value Threshold Converged? Maximum Force 0.021852 0.000450 NO RMS Force 0.021852 0.000300 NO Maximum Displacement 0.079137 0.001800 NO RMS Displacement 0.111916 0.001200 NO Predicted change in Energy=-8.483437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.360752 2.213622 0.000000 2 17 0 -3.396740 2.213622 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.017994 2 17 0 0.000000 0.000000 -1.017994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9729265 6.9729265 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 75.1144708613 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rew18\2 Modelling\Cl2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -920.349868665 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001929951 0.000000000 0.000000000 2 17 -0.001929951 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001929951 RMS 0.001114257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001929951 RMS 0.001929951 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.71D-03 DEPred=-8.48D-04 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 6.0855D-01 4.7482D-01 Trust test= 2.02D+00 RLast= 1.58D-01 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R1 0.15026 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.15026 RFO step: Lambda= 0.00000000D+00 EMin= 1.50261155D-01 Quartic linear search produced a step of -0.06730. Iteration 1 RMS(Cart)= 0.00753183 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.26D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.84746 0.00193 0.01065 0.00000 0.01065 3.85811 Item Value Threshold Converged? Maximum Force 0.001930 0.000450 NO RMS Force 0.001930 0.000300 NO Maximum Displacement 0.005326 0.001800 NO RMS Displacement 0.007532 0.001200 NO Predicted change in Energy=-1.203301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.357933 2.213622 0.000000 2 17 0 -3.399559 2.213622 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020813 2 17 0 0.000000 0.000000 -1.020813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344774 6.9344774 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9070919969 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rew18\2 Modelling\Cl2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. 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) = -920.349878865 A.U. after 7 cycles NFock= 7 Conv=0.48D-09 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005908 0.000000000 0.000000000 2 17 0.000005908 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000003411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005908 RMS 0.000005908 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.02D-05 DEPred=-1.20D-05 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 7.9855D-01 3.1955D-02 Trust test= 8.48D-01 RLast= 1.07D-02 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R1 0.18174 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.18174 RFO step: Lambda= 0.00000000D+00 EMin= 1.81743054D-01 Quartic linear search produced a step of -0.00309. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85811 -0.00001 -0.00003 0.00000 -0.00003 3.85808 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-9.600703D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.357933 2.213622 0.000000 2 17 0 -3.399559 2.213622 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020813 2 17 0 0.000000 0.000000 -1.020813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344774 6.9344774 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40830 0.45496 0.45496 0.50906 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25632 4.11825 Alpha virt. eigenvalues -- 4.21380 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70085 0.70092 0.00000 4 2PY 0.00000 0.70085 0.00000 0.00000 0.70092 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00128 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01991 0.01960 0.00000 8 3PY 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4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00618 -0.00477 0.00000 31 4PY 0.00000 0.00618 0.00000 0.00000 -0.00477 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 -0.00027 0.00029 0.00000 38 5YZ 0.00000 -0.00027 0.00000 0.00000 0.00029 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28257 -0.08073 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 5 2PZ 0.05182 -0.02660 -0.20298 0.00000 0.00000 6 3S 0.51039 0.58781 0.17694 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 9 3PZ -0.12647 0.06049 0.51939 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2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ -0.02198 0.00000 0.00000 2.05191 25 3S -0.47152 0.00000 0.00000 0.05308 1.28653 26 3PX 0.00000 -0.38421 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.38421 0.00000 0.00000 28 3PZ 0.05487 0.00000 0.00000 -0.16804 -0.12561 29 4S -0.28601 0.00000 0.00000 0.04495 0.52764 30 4PX 0.00000 -0.24522 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.24522 0.00000 0.00000 32 4PZ 0.02047 0.00000 0.00000 -0.09533 -0.05620 33 5XX -0.02329 0.00000 0.00000 0.00585 -0.02368 34 5YY -0.02329 0.00000 0.00000 0.00585 -0.02368 35 5ZZ -0.03686 0.00000 0.00000 -0.02610 0.00326 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00698 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.00698 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 -0.12355 0.23025 30 4PX 0.59364 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.59364 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.19441 -0.04582 0.00000 33 5XX 0.00000 0.00000 -0.01655 -0.00567 0.00000 34 5YY 0.00000 0.00000 -0.01655 -0.00567 0.00000 35 5ZZ 0.00000 0.00000 0.06869 -0.00647 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01958 0.00000 0.00000 0.00000 0.00864 38 5YZ 0.00000 0.01958 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 -0.00492 0.00168 34 5YY 0.00000 -0.00492 0.00168 0.00168 35 5ZZ 0.00000 0.02186 -0.00192 -0.00192 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00864 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16118 2 2S -0.16554 2.39480 3 2PX 0.00000 0.00000 2.13518 4 2PY 0.00000 0.00000 0.00000 2.13518 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.05191 6 3S 0.00061 -0.15834 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12504 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12504 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05469 10 4S 0.00233 -0.07312 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01751 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01751 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00681 14 5XX 0.00006 -0.00357 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00357 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00565 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3S 0.00000 0.00010 0.00000 0.00000 -0.00003 26 3PX 0.00000 0.00000 0.00003 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 28 3PZ 0.00000 -0.00011 0.00000 0.00000 -0.00150 29 4S -0.00004 0.00134 0.00000 0.00000 0.00037 30 4PX 0.00000 0.00000 0.00034 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00034 0.00000 32 4PZ -0.00006 0.00191 0.00000 0.00000 -0.00211 33 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.00003 0.00000 0.00000 -0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 1.28653 7 3PX 0.00000 1.13699 8 3PY 0.00000 0.00000 1.13699 9 3PZ 0.00000 0.00000 0.00000 0.58063 10 4S 0.43577 0.00000 0.00000 0.00000 0.23025 11 4PX 0.00000 0.37063 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.37063 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.12138 0.00000 14 5XX -0.01719 0.00000 0.00000 0.00000 -0.00345 15 5YY -0.01719 0.00000 0.00000 0.00000 -0.00345 16 5ZZ 0.00237 0.00000 0.00000 0.00000 -0.00394 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00004 21 2S 0.00010 0.00000 0.00000 -0.00011 0.00134 22 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 24 2PZ -0.00003 0.00000 0.00000 -0.00150 0.00037 25 3S -0.00529 0.00000 0.00000 0.00152 -0.01283 26 3PX 0.00000 -0.00316 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00316 0.00000 0.00000 28 3PZ 0.00152 0.00000 0.00000 0.08866 -0.01090 29 4S -0.01283 0.00000 0.00000 -0.01090 -0.01209 30 4PX 0.00000 -0.01174 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01174 0.00000 0.00000 32 4PZ -0.01436 0.00000 0.00000 0.05321 -0.01947 33 5XX -0.00009 0.00000 0.00000 -0.00055 -0.00001 34 5YY -0.00009 0.00000 0.00000 -0.00055 -0.00001 35 5ZZ 0.00227 0.00000 0.00000 0.00936 0.00067 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00144 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00144 0.00000 0.00000 11 12 13 14 15 11 4PX 0.31214 12 4PY 0.00000 0.31214 13 4PZ 0.00000 0.00000 0.06767 14 5XX 0.00000 0.00000 0.00000 0.00168 15 5YY 0.00000 0.00000 0.00000 0.00056 0.00168 16 5ZZ 0.00000 0.00000 0.00000 -0.00064 -0.00064 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 21 2S 0.00000 0.00000 0.00191 0.00000 0.00000 22 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00034 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.00211 0.00000 0.00000 25 3S 0.00000 0.00000 -0.01436 -0.00009 -0.00009 26 3PX -0.01174 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01174 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.05321 -0.00055 -0.00055 29 4S 0.00000 0.00000 -0.01947 -0.00001 -0.00001 30 4PX -0.02391 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.02391 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.02612 -0.00131 -0.00131 33 5XX 0.00000 0.00000 -0.00131 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.00131 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.00698 -0.00004 -0.00004 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00196 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00196 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00988 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00246 19 5YZ 0.00000 0.00000 0.00000 0.00246 20 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16118 21 2S -0.00003 0.00000 0.00000 0.00000 -0.16554 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00007 0.00000 0.00000 0.00000 0.00000 25 3S 0.00227 0.00000 0.00000 0.00000 0.00061 26 3PX 0.00000 0.00000 0.00144 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00144 0.00000 28 3PZ 0.00936 0.00000 0.00000 0.00000 0.00000 29 4S 0.00067 0.00000 0.00000 0.00000 0.00233 30 4PX 0.00000 0.00000 0.00196 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00196 0.00000 32 4PZ 0.00698 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00004 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00004 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00117 0.00000 0.00000 0.00000 0.00006 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00007 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 0.00000 21 22 23 24 25 21 2S 2.39480 22 2PX 0.00000 2.13518 23 2PY 0.00000 0.00000 2.13518 24 2PZ 0.00000 0.00000 0.00000 2.05191 25 3S -0.15834 0.00000 0.00000 0.00000 1.28653 26 3PX 0.00000 -0.12504 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.12504 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05469 0.00000 29 4S -0.07312 0.00000 0.00000 0.00000 0.43577 30 4PX 0.00000 -0.01751 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01751 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00681 0.00000 33 5XX -0.00357 0.00000 0.00000 0.00000 -0.01719 34 5YY -0.00357 0.00000 0.00000 0.00000 -0.01719 35 5ZZ -0.00565 0.00000 0.00000 0.00000 0.00237 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962890 0.037110 2 Cl 0.037110 16.962890 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3574 YY= -25.3574 ZZ= -22.3790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7030 YYYY= -27.7030 ZZZZ= -155.9912 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4772 YYZZ= -35.4772 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490709199687D+01 E-N=-2.336810382394D+03 KE= 9.176461756110D+02 Symmetry AG KE= 3.690119888320D+02 Symmetry B1G KE= 2.576288267256D-35 Symmetry B2G KE= 4.631633984560D+01 Symmetry B3G KE= 4.631633984560D+01 Symmetry AU KE= 7.060023740042D-35 Symmetry B1U KE= 3.649882782356D+02 Symmetry B2U KE= 4.550661442610D+01 Symmetry B3U KE= 4.550661442610D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602973 136.907294 3 (SGU)--O -9.518289 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285912 20.531997 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270451 20.556187 8 (PIG)--O -7.270451 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933155 2.935082 12 (SGU)--O -0.777452 3.505458 13 (SGG)--O -0.473934 2.569137 14 (PIU)--O -0.406958 2.193585 15 (PIU)--O -0.406958 2.193585 16 (PIG)--O -0.313598 2.601983 17 (PIG)--O -0.313598 2.601983 18 (SGU)--V -0.142028 3.042244 19 (SGG)--V 0.317491 2.231872 20 (SGU)--V 0.367678 2.675499 21 (PIU)--V 0.405535 2.777342 22 (PIU)--V 0.405535 2.777342 23 (SGG)--V 0.408302 2.078929 24 (PIG)--V 0.454964 2.583553 25 (PIG)--V 0.454964 2.583553 26 (SGU)--V 0.509063 2.275884 27 (PIU)--V 0.714110 2.496776 28 (PIU)--V 0.714110 2.496776 29 (SGG)--V 0.754491 3.133151 30 (DLTG)--V 0.817871 2.609295 31 (DLTG)--V 0.817872 2.609295 32 (DLTU)--V 0.842559 2.640823 33 (DLTU)--V 0.842560 2.640823 34 (PIG)--V 0.938291 2.784359 35 (PIG)--V 0.938291 2.784359 36 (SGU)--V 1.256318 3.069358 37 (SGG)--V 4.118252 15.014892 38 (SGU)--V 4.213799 14.943475 Total kinetic energy from orbitals= 9.176461756110D+02 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|6-31G(d,p)|Cl2|REW18|22 -Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full)||Title Card Required||0,1|Cl,-1.3579334759,2.2 1362226,0.|Cl,-3.3995587641,2.21362226,0.||Version=EM64W-G09RevD.01|St ate=1-SGG|HF=-920.3498789|RMSD=4.843e-010|RMSF=3.411e-006|Dipole=0.,0. ,0.|Quadrupole=1.476276,-0.738138,-0.738138,0.,0.,0.|PG=D*H [C*(Cl1.Cl 1)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 11:07:37 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rew18\2 Modelling\Cl2 optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-1.3579334759,2.21362226,0. Cl,0,-3.3995587641,2.21362226,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 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 -1.357933 2.213622 0.000000 2 17 0 -3.399559 2.213622 0.000000 --------------------------------------------------------------------- Stoichiometry Cl2 Framework group D*H[C*(Cl.Cl)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.020813 2 17 0 0.000000 0.000000 -1.020813 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.9344774 6.9344774 Standard basis: 6-31G(d,p) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 74.9070919969 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 38 RedAO= T EigKep= 2.78D-02 NBF= 10 1 4 4 1 10 4 4 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 1 10 4 4 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rew18\2 Modelling\Cl2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1164887. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -920.349878865 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0029 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 38 NOA= 17 NOB= 17 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1139318. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.95D-15 1.67D-08 XBig12= 3.97D+01 6.13D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.95D-15 1.67D-08 XBig12= 8.50D+00 1.40D+00. 6 vectors produced by pass 2 Test12= 5.95D-15 1.67D-08 XBig12= 5.55D-01 4.34D-01. 6 vectors produced by pass 3 Test12= 5.95D-15 1.67D-08 XBig12= 4.47D-03 3.10D-02. 6 vectors produced by pass 4 Test12= 5.95D-15 1.67D-08 XBig12= 1.12D-05 1.31D-03. 6 vectors produced by pass 5 Test12= 5.95D-15 1.67D-08 XBig12= 2.66D-08 5.49D-05. 4 vectors produced by pass 6 Test12= 5.95D-15 1.67D-08 XBig12= 2.06D-11 1.69D-06. 1 vectors produced by pass 7 Test12= 5.95D-15 1.67D-08 XBig12= 2.15D-14 7.96D-08. InvSVY: IOpt=1 It= 1 EMax= 3.36D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 18.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 Alpha occ. eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 Alpha occ. eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 Alpha occ. eigenvalues -- -0.31360 -0.31360 Alpha virt. eigenvalues -- -0.14203 0.31749 0.36768 0.40553 0.40553 Alpha virt. eigenvalues -- 0.40830 0.45496 0.45496 0.50906 0.71411 Alpha virt. eigenvalues -- 0.71411 0.75449 0.81787 0.81787 0.84256 Alpha virt. eigenvalues -- 0.84256 0.93829 0.93829 1.25632 4.11825 Alpha virt. eigenvalues -- 4.21380 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGU)--O (SGG)--O (SGU)--O Eigenvalues -- -101.60297-101.60297 -9.51829 -9.51828 -7.28591 1 1 Cl 1S 0.70428 0.70428 -0.20129 -0.20130 -0.00139 2 2S 0.01072 0.01072 0.72292 0.72279 0.00506 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00003 -0.00455 -0.00473 0.70033 6 3S -0.01484 -0.01490 0.05236 0.05248 -0.00008 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00009 -0.00003 -0.00104 -0.00041 0.02147 10 4S 0.00126 0.00106 -0.01213 -0.00770 0.00322 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00009 0.00000 0.00284 0.00031 -0.00741 14 5XX 0.00533 0.00536 -0.01161 -0.01195 0.00019 15 5YY 0.00533 0.00536 -0.01161 -0.01195 0.00019 16 5ZZ 0.00526 0.00542 -0.01079 -0.01198 -0.00156 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 Cl 1S -0.70428 0.70428 0.20129 -0.20130 0.00139 21 2S -0.01072 0.01072 -0.72292 0.72279 -0.00506 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00003 -0.00455 0.00473 0.70033 25 3S 0.01484 -0.01490 -0.05236 0.05248 0.00008 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00009 0.00003 -0.00104 0.00041 0.02147 29 4S -0.00126 0.00106 0.01213 -0.00770 -0.00322 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00009 0.00000 0.00284 -0.00031 -0.00741 33 5XX -0.00533 0.00536 0.01161 -0.01195 -0.00019 34 5YY -0.00533 0.00536 0.01161 -0.01195 -0.00019 35 5ZZ -0.00526 0.00542 0.01079 -0.01198 0.00156 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGG)--O (PIG)--O (PIG)--O (PIU)--O (PIU)--O Eigenvalues -- -7.28591 -7.27045 -7.27045 -7.27043 -7.27043 1 1 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 2 2S 0.00504 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.70085 0.00000 0.70092 0.00000 4 2PY 0.00000 0.00000 0.70085 0.00000 0.70092 5 2PZ 0.70061 0.00000 0.00000 0.00000 0.00000 6 3S -0.00128 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.01991 0.00000 0.01960 0.00000 8 3PY 0.00000 0.00000 0.01991 0.00000 0.01960 9 3PZ 0.02073 0.00000 0.00000 0.00000 0.00000 10 4S -0.00053 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.00618 0.00000 -0.00477 0.00000 12 4PY 0.00000 0.00000 -0.00618 0.00000 -0.00477 13 4PZ -0.00614 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00027 0.00000 -0.00029 0.00000 19 5YZ 0.00000 0.00000 -0.00027 0.00000 -0.00029 20 2 Cl 1S -0.00140 0.00000 0.00000 0.00000 0.00000 21 2S 0.00504 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 -0.70085 0.00000 0.70092 0.00000 23 2PY 0.00000 0.00000 -0.70085 0.00000 0.70092 24 2PZ -0.70061 0.00000 0.00000 0.00000 0.00000 25 3S -0.00128 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.01991 0.00000 0.01960 0.00000 27 3PY 0.00000 0.00000 -0.01991 0.00000 0.01960 28 3PZ -0.02073 0.00000 0.00000 0.00000 0.00000 29 4S -0.00053 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00618 0.00000 -0.00477 0.00000 31 4PY 0.00000 0.00000 0.00618 0.00000 -0.00477 32 4PZ 0.00614 0.00000 0.00000 0.00000 0.00000 33 5XX 0.00011 0.00000 0.00000 0.00000 0.00000 34 5YY 0.00011 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00070 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 -0.00027 0.00000 0.00029 0.00000 38 5YZ 0.00000 0.00000 -0.00027 0.00000 0.00029 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.93315 -0.77745 -0.47393 -0.40696 -0.40696 1 1 Cl 1S 0.05718 0.06291 0.01753 0.00000 0.00000 2 2S -0.25634 -0.28257 -0.08073 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 5 2PZ 0.05182 -0.02660 -0.20298 0.00000 0.00000 6 3S 0.51039 0.58781 0.17694 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 9 3PZ -0.12647 0.06049 0.51939 0.00000 0.00000 10 4S 0.17706 0.25718 0.13196 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 13 4PZ -0.01695 0.00721 0.18274 0.00000 0.00000 14 5XX -0.01779 -0.00601 0.01225 0.00000 0.00000 15 5YY -0.01779 -0.00601 0.01225 0.00000 0.00000 16 5ZZ 0.03737 -0.01058 -0.05579 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.03288 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.03288 20 2 Cl 1S 0.05718 -0.06291 0.01753 0.00000 0.00000 21 2S -0.25634 0.28257 -0.08073 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19795 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19795 24 2PZ -0.05182 -0.02660 0.20298 0.00000 0.00000 25 3S 0.51039 -0.58781 0.17694 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50550 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50550 28 3PZ 0.12647 0.06049 -0.51939 0.00000 0.00000 29 4S 0.17706 -0.25718 0.13196 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.24644 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.24644 32 4PZ 0.01695 0.00721 -0.18274 0.00000 0.00000 33 5XX -0.01779 0.00601 0.01225 0.00000 0.00000 34 5YY -0.01779 0.00601 0.01225 0.00000 0.00000 35 5ZZ 0.03737 0.01058 -0.05579 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.03288 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.03288 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V Eigenvalues -- -0.31360 -0.31360 -0.14203 0.31749 0.36768 1 1 Cl 1S 0.00000 0.00000 -0.01853 -0.05116 -0.02785 2 2S 0.00000 0.00000 0.08414 0.07783 0.05010 3 2PX -0.21429 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.21429 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.21625 0.03467 0.18608 6 3S 0.00000 0.00000 -0.19621 -0.98597 -0.52553 7 3PX 0.55873 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.55873 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.57531 -0.11257 -0.69591 10 4S 0.00000 0.00000 -0.31169 1.12768 0.29507 11 4PX 0.30867 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.30867 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.56165 0.16990 0.96230 14 5XX 0.00000 0.00000 -0.01893 -0.03321 -0.01998 15 5YY 0.00000 0.00000 -0.01893 -0.03321 -0.01998 16 5ZZ 0.00000 0.00000 0.05375 -0.15963 -0.05506 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 20 2 Cl 1S 0.00000 0.00000 0.01853 -0.05116 0.02785 21 2S 0.00000 0.00000 -0.08414 0.07783 -0.05010 22 2PX 0.21429 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.21429 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.21625 -0.03467 0.18608 25 3S 0.00000 0.00000 0.19621 -0.98597 0.52553 26 3PX -0.55873 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.55873 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.57531 0.11257 -0.69591 29 4S 0.00000 0.00000 0.31169 1.12768 -0.29507 30 4PX -0.30867 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.30867 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.56165 -0.16990 0.96230 33 5XX 0.00000 0.00000 0.01893 -0.03321 0.01998 34 5YY 0.00000 0.00000 0.01893 -0.03321 0.01998 35 5ZZ 0.00000 0.00000 -0.05375 -0.15963 0.05506 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01225 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.01225 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGG)--V (PIG)--V (PIG)--V Eigenvalues -- 0.40553 0.40553 0.40830 0.45496 0.45496 1 1 Cl 1S 0.00000 0.00000 0.00109 0.00000 0.00000 2 2S 0.00000 0.00000 0.02089 0.00000 0.00000 3 2PX -0.21625 0.00000 0.00000 0.20216 0.00000 4 2PY 0.00000 -0.21625 0.00000 0.00000 0.20216 5 2PZ 0.00000 0.00000 0.15289 0.00000 0.00000 6 3S 0.00000 0.00000 0.05186 0.00000 0.00000 7 3PX 0.82409 0.00000 0.00000 -0.80193 0.00000 8 3PY 0.00000 0.82409 0.00000 0.00000 -0.80193 9 3PZ 0.00000 0.00000 -0.67441 0.00000 0.00000 10 4S 0.00000 0.00000 0.03534 0.00000 0.00000 11 4PX -0.75782 0.00000 0.00000 1.06562 0.00000 12 4PY 0.00000 -0.75782 0.00000 0.00000 1.06562 13 4PZ 0.00000 0.00000 0.78277 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 15 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.04204 0.00000 0.00000 0.11479 0.00000 19 5YZ 0.00000 0.04204 0.00000 0.00000 0.11479 20 2 Cl 1S 0.00000 0.00000 0.00109 0.00000 0.00000 21 2S 0.00000 0.00000 0.02089 0.00000 0.00000 22 2PX -0.21625 0.00000 0.00000 -0.20216 0.00000 23 2PY 0.00000 -0.21625 0.00000 0.00000 -0.20216 24 2PZ 0.00000 0.00000 -0.15289 0.00000 0.00000 25 3S 0.00000 0.00000 0.05186 0.00000 0.00000 26 3PX 0.82409 0.00000 0.00000 0.80193 0.00000 27 3PY 0.00000 0.82409 0.00000 0.00000 0.80193 28 3PZ 0.00000 0.00000 0.67441 0.00000 0.00000 29 4S 0.00000 0.00000 0.03534 0.00000 0.00000 30 4PX -0.75782 0.00000 0.00000 -1.06562 0.00000 31 4PY 0.00000 -0.75782 0.00000 0.00000 -1.06562 32 4PZ 0.00000 0.00000 -0.78277 0.00000 0.00000 33 5XX 0.00000 0.00000 -0.12875 0.00000 0.00000 34 5YY 0.00000 0.00000 -0.12875 0.00000 0.00000 35 5ZZ 0.00000 0.00000 0.38136 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.04204 0.00000 0.00000 0.11479 0.00000 38 5YZ 0.00000 -0.04204 0.00000 0.00000 0.11479 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V (SGG)--V (DLTG)-- Eigenvalues -- 0.50906 0.71411 0.71411 0.75449 0.81787 1 1 Cl 1S -0.04219 0.00000 0.00000 -0.01757 0.00000 2 2S -0.00565 0.00000 0.00000 0.04083 0.00000 3 2PX 0.00000 0.00584 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00584 0.00000 0.00000 5 2PZ -0.10014 0.00000 0.00000 -0.13701 0.00000 6 3S -1.02805 0.00000 0.00000 -0.35178 0.00000 7 3PX 0.00000 -0.04401 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.04401 0.00000 0.00000 9 3PZ 0.40897 0.00000 0.00000 0.54468 0.00000 10 4S 2.42222 0.00000 0.00000 0.12826 0.00000 11 4PX 0.00000 0.11027 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.11027 0.00000 0.00000 13 4PZ -1.50661 0.00000 0.00000 -0.46592 0.00000 14 5XX 0.00960 0.00000 0.00000 -0.27367 0.00000 15 5YY 0.00960 0.00000 0.00000 -0.27367 0.00000 16 5ZZ -0.24425 0.00000 0.00000 0.59166 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 18 5XZ 0.00000 0.69372 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.69372 0.00000 0.00000 20 2 Cl 1S 0.04219 0.00000 0.00000 -0.01757 0.00000 21 2S 0.00565 0.00000 0.00000 0.04083 0.00000 22 2PX 0.00000 0.00584 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00584 0.00000 0.00000 24 2PZ -0.10014 0.00000 0.00000 0.13701 0.00000 25 3S 1.02805 0.00000 0.00000 -0.35178 0.00000 26 3PX 0.00000 -0.04401 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.04401 0.00000 0.00000 28 3PZ 0.40897 0.00000 0.00000 -0.54468 0.00000 29 4S -2.42222 0.00000 0.00000 0.12826 0.00000 30 4PX 0.00000 0.11027 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.11027 0.00000 0.00000 32 4PZ -1.50661 0.00000 0.00000 0.46592 0.00000 33 5XX -0.00960 0.00000 0.00000 -0.27367 0.00000 34 5YY -0.00960 0.00000 0.00000 -0.27367 0.00000 35 5ZZ 0.24425 0.00000 0.00000 0.59166 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.70578 37 5XZ 0.00000 -0.69372 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 -0.69372 0.00000 0.00000 31 32 33 34 35 (DLTG)-- (DLTU)-- (DLTU)-- (PIG)--V (PIG)--V Eigenvalues -- 0.81787 0.84256 0.84256 0.93829 0.93829 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.03514 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.03514 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.16290 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.16290 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.30177 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.30177 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.61122 0.00000 0.61353 0.00000 0.00000 15 5YY -0.61122 0.00000 -0.61353 0.00000 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0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.13699 27 3PY 0.00000 1.13699 28 3PZ 0.00000 0.00000 0.58063 29 4S 0.00000 0.00000 0.00000 0.23025 30 4PX 0.37063 0.00000 0.00000 0.00000 0.31214 31 4PY 0.00000 0.37063 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.12138 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00345 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00345 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.00394 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4PY 0.31214 32 4PZ 0.00000 0.06767 33 5XX 0.00000 0.00000 0.00168 34 5YY 0.00000 0.00000 0.00056 0.00168 35 5ZZ 0.00000 0.00000 -0.00064 -0.00064 0.00988 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 36 5XY 0.00000 37 5XZ 0.00000 0.00246 38 5YZ 0.00000 0.00000 0.00246 Gross orbital populations: 1 1 1 Cl 1S 1.99866 2 2S 1.98822 3 2PX 1.99300 4 2PY 1.99300 5 2PZ 1.98708 6 3S 1.50374 7 3PX 1.36915 8 3PY 1.36915 9 3PZ 0.78646 10 4S 0.53142 11 4PX 0.63192 12 4PY 0.63192 13 4PZ 0.23184 14 5XX -0.02455 15 5YY -0.02455 16 5ZZ 0.02170 17 5XY 0.00000 18 5XZ 0.00593 19 5YZ 0.00593 20 2 Cl 1S 1.99866 21 2S 1.98822 22 2PX 1.99300 23 2PY 1.99300 24 2PZ 1.98708 25 3S 1.50374 26 3PX 1.36915 27 3PY 1.36915 28 3PZ 0.78646 29 4S 0.53142 30 4PX 0.63192 31 4PY 0.63192 32 4PZ 0.23184 33 5XX -0.02455 34 5YY -0.02455 35 5ZZ 0.02170 36 5XY 0.00000 37 5XZ 0.00593 38 5YZ 0.00593 Condensed to atoms (all electrons): 1 2 1 Cl 16.962890 0.037110 2 Cl 0.037110 16.962890 Mulliken charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 APT charges: 1 1 Cl 0.000000 2 Cl 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.000000 2 Cl 0.000000 Electronic spatial extent (au): = 180.8663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3574 YY= -25.3574 ZZ= -22.3790 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9928 YY= -0.9928 ZZ= 1.9856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.7030 YYYY= -27.7030 ZZZZ= -155.9912 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.2343 XXZZ= -35.4772 YYZZ= -35.4772 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.490709199687D+01 E-N=-2.336810382394D+03 KE= 9.176461756110D+02 Symmetry AG KE= 3.690119888320D+02 Symmetry B1G KE= 2.576288267256D-35 Symmetry B2G KE= 4.631633984560D+01 Symmetry B3G KE= 4.631633984560D+01 Symmetry AU KE= 7.060023740042D-35 Symmetry B1U KE= 3.649882782356D+02 Symmetry B2U KE= 4.550661442610D+01 Symmetry B3U KE= 4.550661442610D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -101.602974 136.907351 2 (SGG)--O -101.602973 136.907294 3 (SGU)--O -9.518289 21.549333 4 (SGG)--O -9.518277 21.549944 5 (SGU)--O -7.285912 20.531997 6 (SGG)--O -7.285912 20.544537 7 (PIG)--O -7.270451 20.556187 8 (PIG)--O -7.270451 20.556187 9 (PIU)--O -7.270428 20.559722 10 (PIU)--O -7.270428 20.559722 11 (SGG)--O -0.933155 2.935082 12 (SGU)--O -0.777452 3.505458 13 (SGG)--O -0.473934 2.569137 14 (PIU)--O -0.406958 2.193585 15 (PIU)--O -0.406958 2.193585 16 (PIG)--O -0.313598 2.601983 17 (PIG)--O -0.313598 2.601983 18 (SGU)--V -0.142028 3.042244 19 (SGG)--V 0.317491 2.231872 20 (SGU)--V 0.367678 2.675499 21 (PIU)--V 0.405535 2.777342 22 (PIU)--V 0.405535 2.777342 23 (SGG)--V 0.408302 2.078929 24 (PIG)--V 0.454964 2.583553 25 (PIG)--V 0.454964 2.583553 26 (SGU)--V 0.509063 2.275884 27 (PIU)--V 0.714110 2.496776 28 (PIU)--V 0.714110 2.496776 29 (SGG)--V 0.754491 3.133151 30 (DLTG)--V 0.817871 2.609295 31 (DLTG)--V 0.817872 2.609295 32 (DLTU)--V 0.842559 2.640823 33 (DLTU)--V 0.842560 2.640823 34 (PIG)--V 0.938291 2.784359 35 (PIG)--V 0.938291 2.784359 36 (SGU)--V 1.256318 3.069358 37 (SGG)--V 4.118252 15.014892 38 (SGU)--V 4.213799 14.943475 Total kinetic energy from orbitals= 9.176461756110D+02 Exact polarizability: 10.703 0.000 10.703 0.000 0.000 33.860 Approx polarizability: 13.737 0.000 13.737 0.000 0.000 58.358 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 --- 0.0026 0.0055 0.0055 9.6654 9.6654 520.4668 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SGG Frequencies -- 520.4668 Red. masses -- 34.9689 Frc consts -- 5.5811 IR Inten -- 0.0000 Atom AN X Y Z 1 17 0.00 0.00 0.71 2 17 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Molecular mass: 69.93771 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 260.25627 260.25627 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.33280 Rotational constant (GHZ): 6.934477 Zero-point vibrational energy 3113.1 (Joules/Mol) 0.74404 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 748.83 (Kelvin) Zero-point correction= 0.001186 (Hartree/Particle) Thermal correction to Energy= 0.003756 Thermal correction to Enthalpy= 0.004700 Thermal correction to Gibbs Free Energy= -0.020663 Sum of electronic and zero-point Energies= -920.348693 Sum of electronic and thermal Energies= -920.346123 Sum of electronic and thermal Enthalpies= -920.345179 Sum of electronic and thermal Free Energies= -920.370541 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.357 6.173 53.380 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.652 Rotational 0.592 1.987 14.118 Vibrational 0.875 1.205 0.609 Vibration 1 0.875 1.205 0.609 Q Log10(Q) Ln(Q) Total Bot 0.319229D+10 9.504103 21.884006 Total V=0 0.112070D+11 10.049491 23.139808 Vib (Bot) 0.310000D+00 -0.508638 -1.171183 Vib (Bot) 1 0.310000D+00 -0.508638 -1.171183 Vib (V=0) 0.108830D+01 0.036750 0.084619 Vib (V=0) 1 0.108830D+01 0.036750 0.084619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229891D+08 7.361522 16.950531 Rotational 0.447939D+03 2.651219 6.104657 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005908 0.000000000 0.000000000 2 17 0.000005908 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005908 RMS 0.000003411 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005908 RMS 0.000005908 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 0.17924 ITU= 0 Eigenvalues --- 0.17924 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85811 -0.00001 0.00000 -0.00003 -0.00003 3.85808 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-9.736866D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0416 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|6-31G(d,p)|Cl2|REW18|22 -Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|Cl,-1.3579334759,2.21362226,0. |Cl,-3.3995587641,2.21362226,0.||Version=EM64W-G09RevD.01|State=1-SGG| HF=-920.3498789|RMSD=0.000e+000|RMSF=3.411e-006|ZeroPoint=0.0011857|Th ermal=0.0037556|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=33.8596251,0.,10.7025941,0.,0.,10.70 25941|PG=D*H [C*(Cl1.Cl1)]|NImag=0||0.17923751,0.,0.00006181,0.,0.,0.0 0006181,-0.17923751,0.,0.,0.17923751,0.,-0.00006181,0.,0.,0.00006181,0 .,0.,-0.00006181,0.,0.,0.00006181||0.00000591,0.,0.,-0.00000591,0.,0.| ||@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 11:07:56 2019.