Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6988. 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. 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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 16-Mar-2018 ****************************************** %chk=H:\1styearlab\ZoeyWaiSumLung_s2_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------- s2 optimisation --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0. 0. 0.945 S 0. 0. -0.945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.89 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 16 0 0.000000 0.000000 0.945000 2 16 0 0.000000 0.000000 -0.945000 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.945000 2 16 0 0.000000 0.000000 -0.945000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.8501943 8.8501943 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 71.6769129095 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= 2.01D-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 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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 (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -796.325127253 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGG) (PIU) (SGU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (DLTU) (DLTU) (?A) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -88.93394 -88.93392 -7.99615 -7.99601 -5.96177 Alpha occ. eigenvalues -- -5.96175 -5.95968 -5.95892 -5.94776 -5.94773 Alpha occ. eigenvalues -- -0.84262 -0.61074 -0.39661 -0.36815 -0.35431 Alpha occ. eigenvalues -- -0.21426 Alpha virt. eigenvalues -- -0.18034 -0.00108 0.21136 0.28138 0.32160 Alpha virt. eigenvalues -- 0.33149 0.34055 0.37529 0.38932 0.48546 Alpha virt. eigenvalues -- 0.55997 0.57932 0.70249 0.70253 0.77048 Alpha virt. eigenvalues -- 0.77183 0.77673 0.94413 0.96590 1.29526 Alpha virt. eigenvalues -- 3.75962 3.92981 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -88.93394 -88.93392 -7.99615 -7.99601 -5.96177 1 1 S 1S 0.70435 0.70436 -0.19783 -0.19780 0.00000 2 2S 0.01050 0.01051 0.72261 0.72281 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.70084 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 -0.00005 -0.00478 -0.00446 0.00000 6 3S -0.01729 -0.01682 0.05506 0.05611 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02078 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00022 -0.00006 -0.00016 -0.00211 0.00000 10 4S 0.00298 0.00181 -0.00932 -0.01873 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00534 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00058 -0.00003 0.00045 0.00530 0.00000 14 5XX 0.00600 0.00597 -0.01244 -0.01218 0.00000 15 5YY 0.00600 0.00597 -0.01301 -0.01275 0.00000 16 5ZZ 0.00599 0.00598 -0.01301 -0.01128 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 S 1S -0.70435 0.70436 -0.19783 0.19780 0.00000 21 2S -0.01050 0.01051 0.72261 -0.72281 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.70084 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00005 0.00005 0.00478 -0.00446 0.00000 25 3S 0.01729 -0.01682 0.05506 -0.05611 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.02078 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00022 0.00006 0.00016 -0.00211 0.00000 29 4S -0.00298 0.00181 -0.00932 0.01873 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.00534 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00058 0.00003 -0.00045 0.00530 0.00000 33 5XX -0.00600 0.00597 -0.01244 0.01218 0.00000 34 5YY -0.00600 0.00597 -0.01301 0.01275 0.00000 35 5ZZ -0.00599 0.00598 -0.01301 0.01128 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00002 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIG)--O (SGG)--O (SGU)--O (PIU)--O (PIG)--O Eigenvalues -- -5.96175 -5.95968 -5.95892 -5.94776 -5.94773 1 1 S 1S 0.00000 -0.00145 -0.00137 0.00000 0.00000 2 2S 0.00000 0.00540 0.00509 0.00000 0.00000 3 2PX 0.70067 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.70113 0.70098 5 2PZ 0.00000 0.70063 0.70033 0.00000 0.00000 6 3S 0.00000 -0.00125 0.00022 0.00000 0.00000 7 3PX 0.02160 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.01982 0.02056 9 3PZ 0.00000 0.02048 0.02389 0.00000 0.00000 10 4S 0.00000 -0.00094 0.00302 0.00000 0.00000 11 4PX -0.00740 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00499 -0.00689 13 4PZ 0.00000 -0.00636 -0.00733 0.00000 0.00000 14 5XX 0.00000 0.00041 0.00032 0.00000 0.00000 15 5YY 0.00000 0.00041 0.00030 0.00000 0.00000 16 5ZZ 0.00000 0.00059 -0.00338 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00066 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00007 -0.00067 20 2 S 1S 0.00000 -0.00145 0.00137 0.00000 0.00000 21 2S 0.00000 0.00540 -0.00509 0.00000 0.00000 22 2PX -0.70067 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.70113 -0.70098 24 2PZ 0.00000 -0.70063 0.70033 0.00000 0.00000 25 3S 0.00000 -0.00125 -0.00022 0.00000 0.00000 26 3PX -0.02160 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.01982 -0.02056 28 3PZ 0.00000 -0.02048 0.02389 0.00000 0.00000 29 4S 0.00000 -0.00094 -0.00302 0.00000 0.00000 30 4PX 0.00740 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 -0.00499 0.00689 32 4PZ 0.00000 0.00636 -0.00733 0.00000 0.00000 33 5XX 0.00000 0.00041 -0.00032 0.00000 0.00000 34 5YY 0.00000 0.00041 -0.00030 0.00000 0.00000 35 5ZZ 0.00000 0.00059 0.00338 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ -0.00066 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00007 -0.00067 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.84262 -0.61074 -0.39661 -0.36815 -0.35431 1 1 S 1S 0.05367 0.05818 0.01817 0.00000 0.00000 2 2S -0.24244 -0.26508 -0.08832 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18745 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18803 5 2PZ 0.07290 -0.04842 -0.19875 0.00000 0.00000 6 3S 0.50037 0.57655 0.17780 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.48947 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.49373 9 3PZ -0.17067 0.11366 0.51872 0.00000 0.00000 10 4S 0.13283 0.29201 0.19841 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.22636 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.22346 13 4PZ -0.00387 0.00571 0.15155 0.00000 0.00000 14 5XX -0.01450 0.00614 0.01904 0.00000 0.00000 15 5YY -0.02673 -0.00731 0.01315 0.00000 0.00000 16 5ZZ 0.04006 -0.02091 -0.05665 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.05523 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.04942 20 2 S 1S 0.05367 -0.05818 0.01817 0.00000 0.00000 21 2S -0.24244 0.26508 -0.08832 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.18745 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.18803 24 2PZ -0.07290 -0.04842 0.19875 0.00000 0.00000 25 3S 0.50037 -0.57655 0.17780 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.48947 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.49373 28 3PZ 0.17067 0.11366 -0.51872 0.00000 0.00000 29 4S 0.13283 -0.29201 0.19841 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.22636 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.22346 32 4PZ 0.00387 0.00571 -0.15155 0.00000 0.00000 33 5XX -0.01450 -0.00614 0.01904 0.00000 0.00000 34 5YY -0.02673 0.00731 0.01315 0.00000 0.00000 35 5ZZ 0.04006 0.02091 -0.05665 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.05523 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.04942 16 17 18 19 20 (PIG)--O (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.21426 -0.18034 -0.00108 0.21136 0.28138 1 1 S 1S 0.00000 0.00000 -0.02485 0.03331 -0.03479 2 2S 0.00000 0.00000 0.11900 -0.02049 0.07701 3 2PX 0.00000 -0.20001 0.00000 0.00000 0.00000 4 2PY -0.20114 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.16586 0.04564 0.12692 6 3S 0.00000 0.00000 -0.27030 0.79070 -0.68922 7 3PX 0.00000 0.53824 0.00000 0.00000 0.00000 8 3PY 0.54531 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.47286 -0.28891 -0.54754 10 4S 0.00000 0.00000 -1.00184 -0.72483 0.82888 11 4PX 0.00000 0.39084 0.00000 0.00000 0.00000 12 4PY 0.38083 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.07490 0.49962 0.72715 14 5XX 0.00000 0.00000 -0.04460 -0.07333 -0.07762 15 5YY 0.00000 0.00000 -0.03168 -0.06361 -0.05885 16 5ZZ 0.00000 0.00000 0.09659 0.29359 0.10637 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.02865 0.00000 0.00000 0.00000 19 5YZ 0.02861 0.00000 0.00000 0.00000 0.00000 20 2 S 1S 0.00000 0.00000 0.02485 0.03331 -0.03479 21 2S 0.00000 0.00000 -0.11900 -0.02049 0.07701 22 2PX 0.00000 0.20001 0.00000 0.00000 0.00000 23 2PY 0.20114 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.16586 -0.04564 -0.12692 25 3S 0.00000 0.00000 0.27030 0.79070 -0.68922 26 3PX 0.00000 -0.53824 0.00000 0.00000 0.00000 27 3PY -0.54531 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.47286 0.28891 0.54754 29 4S 0.00000 0.00000 1.00184 -0.72483 0.82888 30 4PX 0.00000 -0.39084 0.00000 0.00000 0.00000 31 4PY -0.38083 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 1.07490 -0.49962 -0.72715 33 5XX 0.00000 0.00000 0.04460 -0.07333 -0.07762 34 5YY 0.00000 0.00000 0.03168 -0.06361 -0.05885 35 5ZZ 0.00000 0.00000 -0.09659 0.29359 0.10637 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.02865 0.00000 0.00000 0.00000 38 5YZ 0.02861 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (SGU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.32160 0.33149 0.34055 0.37529 0.38932 1 1 S 1S 0.00000 0.02585 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02544 0.00000 0.00000 0.00000 3 2PX -0.20054 0.00000 0.00000 0.20575 0.00000 4 2PY 0.00000 0.00000 -0.19969 0.00000 0.20359 5 2PZ 0.00000 -0.19626 0.00000 0.00000 0.00000 6 3S 0.00000 0.60694 0.00000 0.00000 0.00000 7 3PX 0.81723 0.00000 0.00000 -0.84399 0.00000 8 3PY 0.00000 0.00000 0.81647 0.00000 -0.83957 9 3PZ 0.00000 0.75979 0.00000 0.00000 0.00000 10 4S 0.00000 -0.56738 0.00000 0.00000 0.00000 11 4PX -0.75752 0.00000 0.00000 1.17775 0.00000 12 4PY 0.00000 0.00000 -0.75849 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0.00002 0.00001 34 5YY 0.00000 0.00000 -0.00154 0.00001 0.00003 35 5ZZ 0.00000 0.00000 0.00657 -0.00015 -0.00019 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00272 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00478 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01126 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00610 19 5YZ 0.00000 0.00000 0.00000 0.00652 20 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.15421 21 2S -0.00027 0.00000 0.00000 0.00000 -0.15826 22 2PX 0.00000 0.00000 -0.00005 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00007 0.00000 24 2PZ -0.00048 0.00000 0.00000 0.00000 0.00000 25 3S 0.00750 0.00000 0.00000 0.00000 0.00036 26 3PX 0.00000 0.00000 0.00452 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00668 0.00000 28 3PZ 0.01914 0.00000 0.00000 0.00000 0.00000 29 4S 0.00005 0.00000 0.00000 0.00000 0.00237 30 4PX 0.00000 0.00000 0.00272 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00478 0.00000 32 4PZ 0.00657 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00015 0.00000 0.00000 0.00000 0.00007 34 5YY -0.00019 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00257 0.00000 0.00000 0.00000 0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00070 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00037 0.00000 21 22 23 24 25 21 2S 2.36349 22 2PX 0.00000 2.03451 23 2PY 0.00000 0.00000 2.11754 24 2PZ 0.00000 0.00000 0.00000 2.05709 25 3S -0.13550 0.00000 0.00000 0.00000 1.24230 26 3PX 0.00000 -0.03854 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.10819 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05586 0.00000 29 4S -0.07340 0.00000 0.00000 0.00000 0.44473 30 4PX 0.00000 -0.00715 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01768 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00561 0.00000 33 5XX -0.00546 0.00000 0.00000 0.00000 -0.00278 34 5YY -0.00351 0.00000 0.00000 0.00000 -0.02466 35 5ZZ -0.00519 0.00000 0.00000 0.00000 -0.00531 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 0.48096 27 3PY 0.00000 1.08391 28 3PZ 0.00000 0.00000 0.62423 29 4S 0.00000 0.00000 0.00000 0.28548 30 4PX 0.14003 0.00000 0.00000 0.00000 0.10264 31 4PY 0.00000 0.40259 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.10086 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00480 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00321 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01394 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 0.39008 32 4PZ 0.00000 0.04628 33 5XX 0.00000 0.00000 0.00197 34 5YY 0.00000 0.00000 0.00065 0.00269 35 5ZZ 0.00000 0.00000 -0.00094 -0.00085 0.01126 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 0.00610 38 5YZ 0.00000 0.00000 0.00652 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98876 3 2PX 1.98676 4 2PY 1.99291 5 2PZ 1.98816 6 3S 1.47903 7 3PX 0.66905 8 3PY 1.33728 9 3PZ 0.88793 10 4S 0.53283 11 4PX 0.33020 12 4PY 0.65152 13 4PZ 0.14422 14 5XX -0.00655 15 5YY -0.03285 16 5ZZ 0.01982 17 5XY 0.00000 18 5XZ 0.01399 19 5YZ 0.01829 20 2 S 1S 1.99865 21 2S 1.98876 22 2PX 1.98676 23 2PY 1.99291 24 2PZ 1.98816 25 3S 1.47903 26 3PX 0.66905 27 3PY 1.33728 28 3PZ 0.88793 29 4S 0.53283 30 4PX 0.33020 31 4PY 0.65152 32 4PZ 0.14422 33 5XX -0.00655 34 5YY -0.03285 35 5ZZ 0.01982 36 5XY 0.00000 37 5XZ 0.01399 38 5YZ 0.01829 Condensed to atoms (all electrons): 1 2 1 S 15.872316 0.127684 2 S 0.127684 15.872316 Mulliken charges: 1 1 S 0.000000 2 S 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 S 0.000000 Electronic spatial extent (au): = 158.8889 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= -23.2714 YY= -28.3520 ZZ= -24.8274 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2122 YY= -2.8684 ZZ= 0.6562 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= -27.8634 YYYY= -38.9549 ZZZZ= -158.2500 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.1363 XXZZ= -30.2851 YYZZ= -39.0020 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.167691290954D+01 E-N=-2.035737290587D+03 KE= 7.939109155719D+02 Symmetry AG KE= 3.232357688649D+02 Symmetry B1G KE= 7.225807820812D-35 Symmetry B2G KE= 3.502748085574D+01 Symmetry B3G KE= 3.911729549122D+01 Symmetry AU KE= 1.827619882287D-34 Symmetry B1U KE= 3.195270747933D+02 Symmetry B2U KE= 3.852328900763D+01 Symmetry B3U KE= 3.848000655913D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.933941 120.977913 2 (SGG)--O -88.933924 120.980649 3 (SGG)--O -7.996150 18.502707 4 (SGU)--O -7.996012 18.500240 5 (PIU)--O -5.961770 17.520106 6 (PIG)--O -5.961752 17.513740 7 (SGG)--O -5.959682 17.509177 8 (SGU)--O -5.958923 17.503297 9 (PIU)--O -5.947755 17.532559 10 (PIG)--O -5.947735 17.527058 11 (SGG)--O -0.842616 2.434850 12 (SGU)--O -0.610743 2.782088 13 (SGG)--O -0.396606 2.190502 14 (PIU)--O -0.368149 1.719898 15 (PIU)--O -0.354307 1.729085 16 (PIG)--O -0.214258 2.031590 17 (PIG)--V -0.180343 2.009742 18 (SGU)--V -0.001080 2.099397 19 (SGG)--V 0.211355 1.326782 20 (SGG)--V 0.281377 1.870262 21 (PIU)--V 0.321598 2.118152 22 (SGU)--V 0.331493 2.442967 23 (PIU)--V 0.340548 2.104175 24 (PIG)--V 0.375287 2.253047 25 (PIG)--V 0.389316 2.217378 26 (SGU)--V 0.485460 2.362937 27 (PIU)--V 0.559973 2.164378 28 (PIU)--V 0.579319 2.156713 29 V 0.702494 2.233003 30 V 0.702526 2.239740 31 (DLTU)--V 0.770481 2.318348 32 (DLTU)--V 0.771833 2.319702 33 V 0.776726 2.660329 34 (PIG)--V 0.944129 2.560777 35 (PIG)--V 0.965901 2.561280 36 (SGU)--V 1.295261 3.395758 37 (SGG)--V 3.759621 13.106365 38 (SGU)--V 3.929805 13.036895 Total kinetic energy from orbitals= 7.939109155719D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: s2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.17622 2 S 1 S Cor( 2S) 1.99975 -8.58436 3 S 1 S Val( 3S) 1.85893 -0.79480 4 S 1 S Ryd( 4S) 0.01146 0.37609 5 S 1 S Ryd( 5S) 0.00000 3.79719 6 S 1 px Cor( 2p) 1.99995 -5.96068 7 S 1 px Val( 3p) 0.99330 -0.26886 8 S 1 px Ryd( 4p) 0.00000 0.34933 9 S 1 py Cor( 2p) 1.99999 -5.94678 10 S 1 py Val( 3p) 1.98507 -0.27958 11 S 1 py Ryd( 4p) 0.00813 0.36586 12 S 1 pz Cor( 2p) 1.99987 -5.95678 13 S 1 pz Val( 3p) 1.11219 -0.25786 14 S 1 pz Ryd( 4p) 0.00840 0.34006 15 S 1 dxy Ryd( 3d) 0.00000 0.73649 16 S 1 dxz Ryd( 3d) 0.00675 0.74469 17 S 1 dyz Ryd( 3d) 0.00682 0.76602 18 S 1 dx2y2 Ryd( 3d) 0.00024 0.73773 19 S 1 dz2 Ryd( 3d) 0.00915 0.97684 20 S 2 S Cor( 1S) 2.00000 -88.17622 21 S 2 S Cor( 2S) 1.99975 -8.58436 22 S 2 S Val( 3S) 1.85893 -0.79480 23 S 2 S Ryd( 4S) 0.01146 0.37609 24 S 2 S Ryd( 5S) 0.00000 3.79719 25 S 2 px Cor( 2p) 1.99995 -5.96068 26 S 2 px Val( 3p) 0.99330 -0.26886 27 S 2 px Ryd( 4p) 0.00000 0.34933 28 S 2 py Cor( 2p) 1.99999 -5.94678 29 S 2 py Val( 3p) 1.98507 -0.27958 30 S 2 py Ryd( 4p) 0.00813 0.36586 31 S 2 pz Cor( 2p) 1.99987 -5.95678 32 S 2 pz Val( 3p) 1.11219 -0.25786 33 S 2 pz Ryd( 4p) 0.00840 0.34006 34 S 2 dxy Ryd( 3d) 0.00000 0.73649 35 S 2 dxz Ryd( 3d) 0.00675 0.74469 36 S 2 dyz Ryd( 3d) 0.00682 0.76602 37 S 2 dx2y2 Ryd( 3d) 0.00024 0.73773 38 S 2 dz2 Ryd( 3d) 0.00915 0.97684 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99956 5.94948 0.05095 16.00000 S 2 0.00000 9.99956 5.94948 0.05095 16.00000 ======================================================================= * Total * 0.00000 19.99912 11.89897 0.10191 32.00000 Natural Population -------------------------------------------------------- Core 19.99912 ( 99.9956% of 20) Valence 11.89897 ( 99.1581% of 12) Natural Minimal Basis 31.89809 ( 99.6815% of 32) Natural Rydberg Basis 0.10191 ( 0.3185% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.86)3p( 4.09)4S( 0.01)3d( 0.02)4p( 0.02) S 2 [core]3S( 1.86)3p( 4.09)4S( 0.01)3d( 0.02)4p( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.97721 0.02279 10 2 0 4 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99912 ( 99.996% of 20) Valence Lewis 11.97809 ( 99.817% of 12) ================== ============================ Total Lewis 31.97721 ( 99.929% of 32) ----------------------------------------------------- Valence non-Lewis 0.00022 ( 0.001% of 32) Rydberg non-Lewis 0.02257 ( 0.071% of 32) ================== ============================ Total non-Lewis 0.02279 ( 0.071% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0821 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9966 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0821 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 14.76%)p 5.72( 84.36%)d 0.06( 0.88%) 0.0000 0.0000 -0.3704 0.1020 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9142 -0.0893 0.0000 0.0000 0.0000 -0.0038 -0.0935 ( 50.00%) 0.7071* S 2 s( 14.76%)p 5.72( 84.36%)d 0.06( 0.88%) 0.0000 0.0000 -0.3704 0.1020 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9142 0.0893 0.0000 0.0000 0.0000 -0.0038 -0.0935 3. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99975) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99995) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99987) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99975) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99995) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99987) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99961) LP ( 1) S 1 s( 86.14%)p 0.16( 13.83%)d 0.00( 0.03%) 0.0000 -0.0001 0.9279 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3718 -0.0068 0.0000 0.0000 0.0000 0.0107 -0.0125 14. (1.98944) LP ( 2) S 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9989 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0180 0.0000 0.0000 15. (1.99961) LP ( 1) S 2 s( 86.14%)p 0.16( 13.83%)d 0.00( 0.03%) 0.0000 -0.0001 0.9279 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3718 0.0068 0.0000 0.0000 0.0000 0.0107 -0.0125 16. (1.98944) LP ( 2) S 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9989 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0180 0.0000 0.0000 17. (0.01057) RY*( 1) S 1 s( 0.00%)p 1.00( 41.64%)d 1.40( 58.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.6451 0.0000 0.0000 0.0000 0.0000 0.0000 0.7639 0.0000 0.0000 18. (0.00061) RY*( 2) S 1 s( 39.17%)p 1.51( 59.13%)d 0.04( 1.70%) 0.0000 0.0000 0.0362 0.6242 -0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1420 -0.7557 0.0000 0.0000 0.0000 -0.0216 -0.1286 19. (0.00009) RY*( 3) S 1 s( 8.95%)p 0.10( 0.85%)d10.08( 90.20%) 20. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00( 58.39%)d 0.71( 41.61%) 21. (0.00000) RY*( 5) S 1 s( 51.35%)p 0.81( 41.75%)d 0.13( 6.90%) 22. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 24. (0.00000) RY*( 8) S 1 s( 99.61%)p 0.00( 0.03%)d 0.00( 0.36%) 25. (0.00000) RY*( 9) S 1 s( 0.01%)p 4.34( 0.04%)d99.99( 99.95%) 26. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00(100.00%) 27. (0.01057) RY*( 1) S 2 s( 0.00%)p 1.00( 41.64%)d 1.40( 58.36%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 -0.6451 0.0000 0.0000 0.0000 0.0000 0.0000 0.7639 0.0000 0.0000 28. (0.00061) RY*( 2) S 2 s( 39.17%)p 1.51( 59.13%)d 0.04( 1.70%) 0.0000 0.0000 0.0362 0.6242 -0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1420 0.7557 0.0000 0.0000 0.0000 -0.0216 -0.1286 29. (0.00009) RY*( 3) S 2 s( 8.95%)p 0.10( 0.85%)d10.08( 90.20%) 30. (0.00000) RY*( 4) S 2 s( 0.00%)p 1.00( 58.39%)d 0.71( 41.61%) 31. (0.00000) RY*( 5) S 2 s( 51.35%)p 0.81( 41.75%)d 0.13( 6.90%) 32. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*( 7) S 2 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 34. (0.00000) RY*( 8) S 2 s( 99.61%)p 0.00( 0.03%)d 0.00( 0.36%) 35. (0.00000) RY*( 9) S 2 s( 0.01%)p 4.34( 0.04%)d99.99( 99.95%) 36. (0.00000) RY*(10) S 2 s( 0.00%)p 1.00(100.00%) 37. (0.00009) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 38. (0.00013) BD*( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 14.76%)p 5.72( 84.36%)d 0.06( 0.88%) 0.0000 0.0000 -0.3704 0.1020 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9142 -0.0893 0.0000 0.0000 0.0000 -0.0038 -0.0935 ( 50.00%) -0.7071* S 2 s( 14.76%)p 5.72( 84.36%)d 0.06( 0.88%) 0.0000 0.0000 -0.3704 0.1020 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9142 0.0893 0.0000 0.0000 0.0000 -0.0038 -0.0935 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - S 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. LP ( 2) S 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 2) S 1 / 28. RY*( 2) S 2 1.40 8.95 0.100 9. CR ( 2) S 2 / 18. RY*( 2) S 1 1.40 8.95 0.100 13. LP ( 1) S 1 / 28. RY*( 2) S 2 0.70 1.11 0.025 14. LP ( 2) S 1 / 27. RY*( 1) S 2 5.66 0.84 0.062 15. LP ( 1) S 2 / 18. RY*( 2) S 1 0.70 1.11 0.025 16. LP ( 2) S 2 / 17. RY*( 1) S 1 5.66 0.84 0.062 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 2.00000 -0.36999 2. BD ( 2) S 1 - S 2 2.00000 -0.69619 3. CR ( 1) S 1 2.00000 -88.17622 4. CR ( 2) S 1 1.99975 -8.58447 28(v) 5. CR ( 3) S 1 1.99995 -5.96068 6. CR ( 4) S 1 1.99999 -5.94677 7. CR ( 5) S 1 1.99987 -5.95678 8. CR ( 1) S 2 2.00000 -88.17622 9. CR ( 2) S 2 1.99975 -8.58447 18(v) 10. CR ( 3) S 2 1.99995 -5.96068 11. CR ( 4) S 2 1.99999 -5.94677 12. CR ( 5) S 2 1.99987 -5.95678 13. LP ( 1) S 1 1.99961 -0.74677 28(v) 14. LP ( 2) S 1 1.98944 -0.28075 27(v) 15. LP ( 1) S 2 1.99961 -0.74677 18(v) 16. LP ( 2) S 2 1.98944 -0.28075 17(v) 17. RY*( 1) S 1 0.01057 0.56239 18. RY*( 2) S 1 0.00061 0.36263 19. RY*( 3) S 1 0.00009 0.98593 20. RY*( 4) S 1 0.00000 0.57065 21. RY*( 5) S 1 0.00000 0.36036 22. RY*( 6) S 1 0.00000 0.73649 23. RY*( 7) S 1 0.00000 0.74098 24. RY*( 8) S 1 0.00000 3.75317 25. RY*( 9) S 1 0.00000 0.73696 26. RY*( 10) S 1 0.00000 0.34937 27. RY*( 1) S 2 0.01057 0.56239 28. RY*( 2) S 2 0.00061 0.36263 29. RY*( 3) S 2 0.00009 0.98593 30. RY*( 4) S 2 0.00000 0.57065 31. RY*( 5) S 2 0.00000 0.36036 32. RY*( 6) S 2 0.00000 0.73649 33. RY*( 7) S 2 0.00000 0.74098 34. RY*( 8) S 2 0.00000 3.75317 35. RY*( 9) S 2 0.00000 0.73696 36. RY*( 10) S 2 0.00000 0.34937 37. BD*( 1) S 1 - S 2 0.00009 -0.16037 38. BD*( 2) S 1 - S 2 0.00013 0.14240 ------------------------------- Total Lewis 31.97721 ( 99.9288%) Valence non-Lewis 0.00022 ( 0.0007%) Rydberg non-Lewis 0.02257 ( 0.0705%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.024115020 2 16 0.000000000 0.000000000 -0.024115020 ------------------------------------------------------------------- Cartesian Forces: Max 0.024115020 RMS 0.013922813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024115020 RMS 0.024115020 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.51011 ITU= 0 Eigenvalues --- 0.51011 RFO step: Lambda=-1.13747152D-03 EMin= 5.10114185D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03335323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57158 0.02412 0.00000 0.04717 0.04717 3.61875 Item Value Threshold Converged? Maximum Force 0.024115 0.000450 NO RMS Force 0.024115 0.000300 NO Maximum Displacement 0.023584 0.001800 NO RMS Displacement 0.033353 0.001200 NO Predicted change in Energy=-5.700011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.957480 2 16 0 0.000000 0.000000 -0.957480 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.957480 2 16 0 0.000000 0.000000 -0.957480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.6209823 8.6209823 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 70.7426405601 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= 2.03D-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: "H:\1styearlab\ZoeyWaiSumLung_s2_optf_pop.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) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (?B) (?B) (SGG) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (SGU) (SGU) (?C) (?C) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+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) = -796.325885086 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 16 0.000000000 0.000000000 0.008331356 2 16 0.000000000 0.000000000 -0.008331356 ------------------------------------------------------------------- Cartesian Forces: Max 0.008331356 RMS 0.004810110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008331356 RMS 0.008331356 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= -7.58D-04 DEPred=-5.70D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 5.0454D-01 1.4151D-01 Trust test= 1.33D+00 RLast= 4.72D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.33462 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.33462 RFO step: Lambda= 0.00000000D+00 EMin= 3.34622350D-01 Quartic linear search produced a step of 0.58145. Iteration 1 RMS(Cart)= 0.01939311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.40D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61875 0.00833 0.02743 0.00000 0.02743 3.64618 Item Value Threshold Converged? Maximum Force 0.008331 0.000450 NO RMS Force 0.008331 0.000300 NO Maximum Displacement 0.013713 0.001800 NO RMS Displacement 0.019393 0.001200 NO Predicted change in Energy=-1.026467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.964737 2 16 0 0.000000 0.000000 -0.964737 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.964737 2 16 0 0.000000 0.000000 -0.964737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4917786 8.4917786 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 70.2105250978 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= 2.04D-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: "H:\1styearlab\ZoeyWaiSumLung_s2_optf_pop.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) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (?B) (SGG) (?B) (SGG) (?B) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (SGU) (SGU) (?C) (?C) (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) = -796.325997792 A.U. after 7 cycles NFock= 7 Conv=0.11D-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 16 0.000000000 0.000000000 -0.000015673 2 16 0.000000000 0.000000000 0.000015673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015673 RMS 0.000009049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015673 RMS 0.000015673 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.13D-04 DEPred=-1.03D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 5.0454D-01 8.2278D-02 Trust test= 1.10D+00 RLast= 2.74D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 0.30435 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.30435 RFO step: Lambda= 0.00000000D+00 EMin= 3.04347350D-01 Quartic linear search produced a step of -0.00194. Iteration 1 RMS(Cart)= 0.00003772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64618 -0.00002 -0.00005 0.00000 -0.00005 3.64612 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-4.030246D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.964737 2 16 0 0.000000 0.000000 -0.964737 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.964737 2 16 0 0.000000 0.000000 -0.964737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4917786 8.4917786 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGG) (PIU) (SGU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (?A) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -88.93663 -88.93662 -7.99779 -7.99769 -5.96349 Alpha occ. eigenvalues -- -5.96349 -5.96135 -5.96078 -5.94946 -5.94945 Alpha occ. eigenvalues -- -0.83211 -0.61535 -0.39516 -0.36283 -0.34958 Alpha occ. eigenvalues -- -0.21843 Alpha virt. eigenvalues -- -0.18463 -0.01307 0.22030 0.28201 0.32398 Alpha virt. eigenvalues -- 0.32720 0.34268 0.37359 0.38766 0.47623 Alpha virt. eigenvalues -- 0.56899 0.58845 0.70642 0.70692 0.76240 Alpha virt. eigenvalues -- 0.76646 0.76778 0.92620 0.94774 1.26464 Alpha virt. eigenvalues -- 3.75665 3.92230 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -88.93663 -88.93662 -7.99779 -7.99769 -5.96349 1 1 S 1S 0.70435 0.70436 -0.19784 -0.19781 0.00000 2 2S 0.01050 0.01051 0.72265 0.72282 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.70085 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 -0.00005 -0.00463 -0.00432 0.00000 6 3S -0.01725 -0.01685 0.05504 0.05588 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02076 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00022 -0.00006 -0.00014 -0.00194 0.00000 10 4S 0.00291 0.00182 -0.00933 -0.01819 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00534 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00055 -0.00003 0.00042 0.00507 0.00000 14 5XX 0.00600 0.00598 -0.01241 -0.01214 0.00000 15 5YY 0.00600 0.00597 -0.01298 -0.01271 0.00000 16 5ZZ 0.00596 0.00600 -0.01307 -0.01132 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 S 1S -0.70435 0.70436 -0.19784 0.19781 0.00000 21 2S -0.01050 0.01051 0.72265 -0.72282 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.70085 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00006 0.00005 0.00463 -0.00432 0.00000 25 3S 0.01725 -0.01685 0.05504 -0.05588 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.02076 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00022 0.00006 0.00014 -0.00194 0.00000 29 4S -0.00291 0.00182 -0.00933 0.01819 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 -0.00534 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00055 0.00003 -0.00042 0.00507 0.00000 33 5XX -0.00600 0.00598 -0.01241 0.01214 0.00000 34 5YY -0.00600 0.00597 -0.01298 0.01271 0.00000 35 5ZZ -0.00596 0.00600 -0.01307 0.01132 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00003 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIG)--O (SGG)--O (SGU)--O (PIU)--O (PIG)--O Eigenvalues -- -5.96349 -5.96135 -5.96078 -5.94946 -5.94945 1 1 S 1S 0.00000 -0.00139 -0.00133 0.00000 0.00000 2 2S 0.00000 0.00516 0.00495 0.00000 0.00000 3 2PX 0.70069 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.70114 0.70100 5 2PZ 0.00000 0.70070 0.70036 0.00000 0.00000 6 3S 0.00000 -0.00139 0.00029 0.00000 0.00000 7 3PX 0.02150 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 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0.00001 0.00001 34 5YY 0.00000 0.00000 -0.00148 0.00001 0.00002 35 5ZZ 0.00000 0.00000 0.00669 -0.00012 -0.00016 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00252 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00433 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01100 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00536 19 5YZ 0.00000 0.00000 0.00000 0.00571 20 2 S 1S 0.00000 0.00000 0.00000 0.00000 2.15427 21 2S -0.00021 0.00000 0.00000 0.00000 -0.15832 22 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00005 0.00000 24 2PZ -0.00039 0.00000 0.00000 0.00000 0.00000 25 3S 0.00657 0.00000 0.00000 0.00000 0.00037 26 3PX 0.00000 0.00000 0.00379 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00562 0.00000 28 3PZ 0.01773 0.00000 0.00000 0.00000 0.00000 29 4S 0.00014 0.00000 0.00000 0.00000 0.00235 30 4PX 0.00000 0.00000 0.00252 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00433 0.00000 32 4PZ 0.00669 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00012 0.00000 0.00000 0.00000 0.00007 34 5YY -0.00016 0.00000 0.00000 0.00000 0.00006 35 5ZZ 0.00232 0.00000 0.00000 0.00000 0.00007 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00054 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00029 0.00000 21 22 23 24 25 21 2S 2.36434 22 2PX 0.00000 2.03425 23 2PY 0.00000 0.00000 2.11746 24 2PZ 0.00000 0.00000 0.00000 2.05525 25 3S -0.13650 0.00000 0.00000 0.00000 1.25051 26 3PX 0.00000 -0.03834 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.10807 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05475 0.00000 29 4S -0.07281 0.00000 0.00000 0.00000 0.44309 30 4PX 0.00000 -0.00726 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01756 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00573 0.00000 33 5XX -0.00542 0.00000 0.00000 0.00000 -0.00298 34 5YY -0.00347 0.00000 0.00000 0.00000 -0.02488 35 5ZZ -0.00520 0.00000 0.00000 0.00000 -0.00556 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 0.47922 27 3PY 0.00000 1.08229 28 3PZ 0.00000 0.00000 0.61676 29 4S 0.00000 0.00000 0.00000 0.27566 30 4PX 0.14279 0.00000 0.00000 0.00000 0.10708 31 4PY 0.00000 0.39948 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.10395 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00418 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00373 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01293 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 0.38171 32 4PZ 0.00000 0.04891 33 5XX 0.00000 0.00000 0.00184 34 5YY 0.00000 0.00000 0.00062 0.00259 35 5ZZ 0.00000 0.00000 -0.00087 -0.00078 0.01100 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 0.00536 38 5YZ 0.00000 0.00000 0.00571 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98883 3 2PX 1.98676 4 2PY 1.99293 5 2PZ 1.98808 6 3S 1.48475 7 3PX 0.66465 8 3PY 1.33674 9 3PZ 0.87538 10 4S 0.53033 11 4PX 0.33641 12 4PY 0.65444 13 4PZ 0.15577 14 5XX -0.00693 15 5YY -0.03318 16 5ZZ 0.01831 17 5XY 0.00000 18 5XZ 0.01218 19 5YZ 0.01589 20 2 S 1S 1.99865 21 2S 1.98883 22 2PX 1.98676 23 2PY 1.99293 24 2PZ 1.98808 25 3S 1.48475 26 3PX 0.66465 27 3PY 1.33674 28 3PZ 0.87538 29 4S 0.53033 30 4PX 0.33641 31 4PY 0.65444 32 4PZ 0.15577 33 5XX -0.00693 34 5YY -0.03318 35 5ZZ 0.01831 36 5XY 0.00000 37 5XZ 0.01218 38 5YZ 0.01589 Condensed to atoms (all electrons): 1 2 1 S 15.857903 0.142097 2 S 0.142097 15.857903 Mulliken charges: 1 1 S 0.000000 2 S 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 S 0.000000 Electronic spatial extent (au): = 163.2586 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= -23.3783 YY= -28.4366 ZZ= -24.7199 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1333 YY= -2.9250 ZZ= 0.7916 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= -28.1730 YYYY= -39.1583 ZZZZ= -163.2362 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2218 XXZZ= -31.2213 YYZZ= -40.0155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.021052509782D+01 E-N=-2.032722150281D+03 KE= 7.938287197511D+02 Symmetry AG KE= 3.231627089357D+02 Symmetry B1G KE= 6.506221395915D-35 Symmetry B2G KE= 3.502913242565D+01 Symmetry B3G KE= 3.912005729162D+01 Symmetry AU KE= 1.603511147831D-34 Symmetry B1U KE= 3.195445509214D+02 Symmetry B2U KE= 3.850875519937D+01 Symmetry B3U KE= 3.846351497728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.936634 120.978082 2 (SGG)--O -88.936617 120.980768 3 (SGG)--O -7.997788 18.504161 4 (SGU)--O -7.997693 18.501243 5 (PIU)--O -5.963493 17.520715 6 (PIG)--O -5.963490 17.514566 7 (SGG)--O -5.961350 17.512766 8 (SGU)--O -5.960782 17.503955 9 (PIU)--O -5.949462 17.533202 10 (PIG)--O -5.949455 17.527850 11 (SGG)--O -0.832107 2.412999 12 (SGU)--O -0.615354 2.788996 13 (SGG)--O -0.395159 2.170660 14 (PIU)--O -0.362833 1.711043 15 (PIU)--O -0.349583 1.721175 16 (PIG)--O -0.218427 2.032178 17 (PIG)--V -0.184633 2.010452 18 (SGU)--V -0.013067 2.151430 19 (SGG)--V 0.220297 1.388551 20 (SGG)--V 0.282010 1.840809 21 (PIU)--V 0.323980 2.158710 22 (SGU)--V 0.327201 2.422699 23 (PIU)--V 0.342675 2.141946 24 (PIG)--V 0.373592 2.238255 25 (PIG)--V 0.387661 2.202863 26 (SGU)--V 0.476227 2.300858 27 (PIU)--V 0.568989 2.149913 28 (PIU)--V 0.588454 2.144057 29 V 0.706424 2.251053 30 V 0.706921 2.238165 31 V 0.762404 2.653474 32 (DLTU)--V 0.766456 2.312827 33 (DLTU)--V 0.767780 2.313976 34 (PIG)--V 0.926204 2.533666 35 (PIG)--V 0.947739 2.534048 36 (SGU)--V 1.264639 3.250985 37 (SGG)--V 3.756654 13.090043 38 (SGU)--V 3.922303 13.052221 Total kinetic energy from orbitals= 7.938287197511D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: s2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.22380 2 S 1 S Cor( 2S) 1.99978 -8.54938 3 S 1 S Val( 3S) 1.87030 -0.79341 4 S 1 S Ryd( 4S) 0.00993 0.37294 5 S 1 S Ryd( 5S) 0.00000 3.79945 6 S 1 px Cor( 2p) 1.99995 -5.96255 7 S 1 px Val( 3p) 0.99418 -0.26906 8 S 1 px Ryd( 4p) 0.00001 0.34960 9 S 1 py Cor( 2p) 1.99999 -5.94862 10 S 1 py Val( 3p) 1.98726 -0.27998 11 S 1 py Ryd( 4p) 0.00681 0.36607 12 S 1 pz Cor( 2p) 1.99989 -5.95886 13 S 1 pz Val( 3p) 1.10353 -0.25856 14 S 1 pz Ryd( 4p) 0.00755 0.33939 15 S 1 dxy Ryd( 3d) 0.00000 0.73669 16 S 1 dxz Ryd( 3d) 0.00586 0.74116 17 S 1 dyz Ryd( 3d) 0.00593 0.76233 18 S 1 dx2y2 Ryd( 3d) 0.00024 0.73793 19 S 1 dz2 Ryd( 3d) 0.00877 0.95399 20 S 2 S Cor( 1S) 2.00000 -88.22380 21 S 2 S Cor( 2S) 1.99978 -8.54938 22 S 2 S Val( 3S) 1.87030 -0.79341 23 S 2 S Ryd( 4S) 0.00993 0.37294 24 S 2 S Ryd( 5S) 0.00000 3.79945 25 S 2 px Cor( 2p) 1.99995 -5.96255 26 S 2 px Val( 3p) 0.99418 -0.26906 27 S 2 px Ryd( 4p) 0.00001 0.34960 28 S 2 py Cor( 2p) 1.99999 -5.94862 29 S 2 py Val( 3p) 1.98726 -0.27998 30 S 2 py Ryd( 4p) 0.00681 0.36607 31 S 2 pz Cor( 2p) 1.99989 -5.95886 32 S 2 pz Val( 3p) 1.10353 -0.25856 33 S 2 pz Ryd( 4p) 0.00755 0.33939 34 S 2 dxy Ryd( 3d) 0.00000 0.73669 35 S 2 dxz Ryd( 3d) 0.00586 0.74116 36 S 2 dyz Ryd( 3d) 0.00593 0.76233 37 S 2 dx2y2 Ryd( 3d) 0.00024 0.73793 38 S 2 dz2 Ryd( 3d) 0.00877 0.95399 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99962 5.95528 0.04510 16.00000 S 2 0.00000 9.99962 5.95528 0.04510 16.00000 ======================================================================= * Total * 0.00000 19.99923 11.91056 0.09021 32.00000 Natural Population -------------------------------------------------------- Core 19.99923 ( 99.9962% of 20) Valence 11.91056 ( 99.2547% of 12) Natural Minimal Basis 31.90979 ( 99.7181% of 32) Natural Rydberg Basis 0.09021 ( 0.2819% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.87)3p( 4.08)4S( 0.01)3d( 0.02)4p( 0.01) S 2 [core]3S( 1.87)3p( 4.08)4S( 0.01)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.98067 0.01933 10 2 0 4 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99923 ( 99.996% of 20) Valence Lewis 11.98144 ( 99.845% of 12) ================== ============================ Total Lewis 31.98067 ( 99.940% of 32) ----------------------------------------------------- Valence non-Lewis 0.00019 ( 0.001% of 32) Rydberg non-Lewis 0.01914 ( 0.060% of 32) ================== ============================ Total non-Lewis 0.01933 ( 0.060% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0765 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 -0.0847 0.0000 0.0000 0.0000 -0.0036 -0.0918 ( 50.00%) 0.7071* S 2 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9214 0.0847 0.0000 0.0000 0.0000 -0.0036 -0.0918 3. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99978) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99995) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99989) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99978) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99995) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99989) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99971) LP ( 1) S 1 s( 87.24%)p 0.15( 12.73%)d 0.00( 0.02%) 0.0000 0.0000 0.9339 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3568 -0.0062 0.0000 0.0000 0.0000 0.0107 -0.0112 14. (1.99101) LP ( 2) S 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0000 0.0000 15. (1.99971) LP ( 1) S 2 s( 87.24%)p 0.15( 12.73%)d 0.00( 0.02%) 0.0000 0.0000 0.9339 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3568 0.0062 0.0000 0.0000 0.0000 0.0107 -0.0112 16. (1.99101) LP ( 2) S 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 17. (0.00899) RY*( 1) S 1 s( 0.00%)p 1.00( 39.95%)d 1.50( 60.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 18. (0.00047) RY*( 2) S 1 s( 33.90%)p 1.90( 64.48%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5807 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1328 -0.7919 0.0000 0.0000 0.0000 -0.0235 -0.1253 19. (0.00009) RY*( 3) S 1 s( 4.28%)p 0.12( 0.49%)d22.27( 95.23%) 20. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00( 60.08%)d 0.66( 39.92%) 21. (0.00000) RY*( 5) S 1 s( 61.24%)p 0.60( 36.61%)d 0.04( 2.15%) 22. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 24. (0.00000) RY*( 8) S 1 s( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 25. (0.00000) RY*( 9) S 1 s( 0.01%)p 3.10( 0.04%)d99.99( 99.95%) 26. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 27. (0.00899) RY*( 1) S 2 s( 0.00%)p 1.00( 39.95%)d 1.50( 60.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 -0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 28. (0.00047) RY*( 2) S 2 s( 33.90%)p 1.90( 64.48%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5807 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1328 0.7919 0.0000 0.0000 0.0000 -0.0235 -0.1253 29. (0.00009) RY*( 3) S 2 s( 4.28%)p 0.12( 0.49%)d22.27( 95.23%) 30. (0.00000) RY*( 4) S 2 s( 0.00%)p 1.00( 60.08%)d 0.66( 39.92%) 31. (0.00000) RY*( 5) S 2 s( 61.24%)p 0.60( 36.61%)d 0.04( 2.15%) 32. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*( 7) S 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 34. (0.00000) RY*( 8) S 2 s( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 35. (0.00000) RY*( 9) S 2 s( 0.01%)p 3.10( 0.04%)d99.99( 99.95%) 36. (0.00000) RY*(10) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00008) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 38. (0.00011) BD*( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 -0.0847 0.0000 0.0000 0.0000 -0.0036 -0.0918 ( 50.00%) -0.7071* S 2 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9214 0.0847 0.0000 0.0000 0.0000 -0.0036 -0.0918 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - S 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. LP ( 2) S 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 2) S 1 / 28. RY*( 2) S 2 1.20 8.90 0.092 9. CR ( 2) S 2 / 18. RY*( 2) S 1 1.20 8.90 0.092 13. LP ( 1) S 1 / 28. RY*( 2) S 2 0.54 1.10 0.022 14. LP ( 2) S 1 / 27. RY*( 1) S 2 4.84 0.85 0.057 15. LP ( 1) S 2 / 18. RY*( 2) S 1 0.54 1.10 0.022 16. LP ( 2) S 2 / 17. RY*( 1) S 1 4.84 0.85 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 2.00000 -0.36445 2. BD ( 2) S 1 - S 2 2.00000 -0.66845 3. CR ( 1) S 1 2.00000 -88.22380 4. CR ( 2) S 1 1.99978 -8.54946 28(v) 5. CR ( 3) S 1 1.99995 -5.96255 6. CR ( 4) S 1 1.99999 -5.94861 7. CR ( 5) S 1 1.99989 -5.95886 8. CR ( 1) S 2 2.00000 -88.22380 9. CR ( 2) S 2 1.99978 -8.54946 18(v) 10. CR ( 3) S 2 1.99995 -5.96255 11. CR ( 4) S 2 1.99999 -5.94861 12. CR ( 5) S 2 1.99989 -5.95886 13. LP ( 1) S 1 1.99971 -0.74873 28(v) 14. LP ( 2) S 1 1.99101 -0.28099 27(v) 15. LP ( 1) S 2 1.99971 -0.74873 18(v) 16. LP ( 2) S 2 1.99101 -0.28099 17(v) 17. RY*( 1) S 1 0.00899 0.56937 18. RY*( 2) S 1 0.00047 0.35455 19. RY*( 3) S 1 0.00009 0.97934 20. RY*( 4) S 1 0.00000 0.56003 21. RY*( 5) S 1 0.00000 0.33431 22. RY*( 6) S 1 0.00000 0.73669 23. RY*( 7) S 1 0.00000 0.73798 24. RY*( 8) S 1 0.00000 3.77258 25. RY*( 9) S 1 0.00000 0.73711 26. RY*( 10) S 1 0.00000 0.34972 27. RY*( 1) S 2 0.00899 0.56937 28. RY*( 2) S 2 0.00047 0.35455 29. RY*( 3) S 2 0.00009 0.97934 30. RY*( 4) S 2 0.00000 0.56003 31. RY*( 5) S 2 0.00000 0.33431 32. RY*( 6) S 2 0.00000 0.73669 33. RY*( 7) S 2 0.00000 0.73798 34. RY*( 8) S 2 0.00000 3.77258 35. RY*( 9) S 2 0.00000 0.73711 36. RY*( 10) S 2 0.00000 0.34972 37. BD*( 1) S 1 - S 2 0.00008 -0.16753 38. BD*( 2) S 1 - S 2 0.00011 0.11375 ------------------------------- Total Lewis 31.98067 ( 99.9396%) Valence non-Lewis 0.00019 ( 0.0006%) Rydberg non-Lewis 0.01914 ( 0.0598%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RB3LYP|6-31G(d,p)|S2|WSL1917|16-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||s2 optimisation||0,1|S,0.,0.,0.9647368768|S, 0.,0.,-0.9647368768||Version=EM64W-G09RevD.01|HF=-796.3259978|RMSD=1.0 78e-009|RMSF=9.049e-006|Dipole=0.,0.,0.|Quadrupole=1.5860824,-2.174651 4,0.5885691,0.,0.,0.|PG=D*H [C*(S1.S1)]||@ VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 3 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 09:36:17 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1styearlab\ZoeyWaiSumLung_s2_optf_pop.chk" --------------- s2 optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0.9647368768 S,0,0.,0.,-0.9647368768 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9295 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 16 0 0.000000 0.000000 0.964737 2 16 0 0.000000 0.000000 -0.964737 --------------------------------------------------------------------- Stoichiometry S2 Framework group D*H[C*(S.S)] 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 16 0 0.000000 0.000000 0.964737 2 16 0 0.000000 0.000000 -0.964737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4917786 8.4917786 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 16 alpha electrons 16 beta electrons nuclear repulsion energy 70.2105250978 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= 2.04D-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: "H:\1styearlab\ZoeyWaiSumLung_s2_optf_pop.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) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGG) (PIU) (SGU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (?A) (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) = -796.325997792 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 38 NOA= 16 NOB= 16 NVA= 22 NVB= 22 **** Warning!!: The smallest alpha delta epsilon is 0.33794282D-01 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= 5.87D-15 1.67D-08 XBig12= 1.32D+02 1.02D+01. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.87D-15 1.67D-08 XBig12= 5.83D+01 3.58D+00. 6 vectors produced by pass 2 Test12= 5.87D-15 1.67D-08 XBig12= 1.35D+00 5.75D-01. 6 vectors produced by pass 3 Test12= 5.87D-15 1.67D-08 XBig12= 1.11D-02 4.27D-02. 6 vectors produced by pass 4 Test12= 5.87D-15 1.67D-08 XBig12= 5.17D-05 3.32D-03. 6 vectors produced by pass 5 Test12= 5.87D-15 1.67D-08 XBig12= 1.53D-07 1.09D-04. 3 vectors produced by pass 6 Test12= 5.87D-15 1.67D-08 XBig12= 7.06D-10 1.33D-05. 1 vectors produced by pass 7 Test12= 5.87D-15 1.67D-08 XBig12= 3.09D-12 9.82D-07. 1 vectors produced by pass 8 Test12= 5.87D-15 1.67D-08 XBig12= 2.49D-15 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 26.48 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) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGG) (PIU) (SGU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (?A) (?A) (?A) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Unable to determine electronic state: partially filled degenerate orbitals. Alpha occ. eigenvalues -- -88.93663 -88.93662 -7.99779 -7.99769 -5.96349 Alpha occ. eigenvalues -- -5.96349 -5.96135 -5.96078 -5.94946 -5.94945 Alpha occ. eigenvalues -- -0.83211 -0.61535 -0.39516 -0.36283 -0.34958 Alpha occ. eigenvalues -- -0.21843 Alpha virt. eigenvalues -- -0.18463 -0.01307 0.22030 0.28201 0.32398 Alpha virt. eigenvalues -- 0.32720 0.34268 0.37359 0.38766 0.47623 Alpha virt. eigenvalues -- 0.56899 0.58845 0.70642 0.70692 0.76240 Alpha virt. eigenvalues -- 0.76646 0.76778 0.92620 0.94774 1.26464 Alpha virt. eigenvalues -- 3.75665 3.92230 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -88.93663 -88.93662 -7.99779 -7.99769 -5.96349 1 1 S 1S 0.70435 0.70436 -0.19784 -0.19781 0.00000 2 2S 0.01050 0.01051 0.72265 0.72282 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.70085 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 -0.00005 -0.00463 -0.00432 0.00000 6 3S -0.01725 -0.01685 0.05504 0.05588 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02076 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00022 -0.00006 -0.00014 -0.00194 0.00000 10 4S 0.00291 0.00182 -0.00933 -0.01819 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00534 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00055 -0.00003 0.00042 0.00507 0.00000 14 5XX 0.00600 0.00598 -0.01241 -0.01214 0.00000 15 5YY 0.00600 0.00597 -0.01298 -0.01271 0.00000 16 5ZZ 0.00596 0.00600 -0.01307 -0.01132 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 S 1S -0.70435 0.70436 -0.19784 0.19781 0.00000 21 2S -0.01050 0.01051 0.72265 -0.72282 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.70085 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00006 0.00005 0.00463 -0.00432 0.00000 25 3S 0.01725 -0.01685 0.05504 -0.05588 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.02076 27 3PY 0.00000 0.00000 0.00000 0.00000 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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 0.47922 27 3PY 0.00000 1.08229 28 3PZ 0.00000 0.00000 0.61676 29 4S 0.00000 0.00000 0.00000 0.27566 30 4PX 0.14279 0.00000 0.00000 0.00000 0.10708 31 4PY 0.00000 0.39948 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.10395 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00418 0.00000 34 5YY 0.00000 0.00000 0.00000 -0.00373 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01293 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 0.38171 32 4PZ 0.00000 0.04891 33 5XX 0.00000 0.00000 0.00184 34 5YY 0.00000 0.00000 0.00062 0.00259 35 5ZZ 0.00000 0.00000 -0.00087 -0.00078 0.01100 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 0.00536 38 5YZ 0.00000 0.00000 0.00571 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98883 3 2PX 1.98676 4 2PY 1.99293 5 2PZ 1.98808 6 3S 1.48475 7 3PX 0.66465 8 3PY 1.33674 9 3PZ 0.87538 10 4S 0.53033 11 4PX 0.33641 12 4PY 0.65444 13 4PZ 0.15577 14 5XX -0.00693 15 5YY -0.03318 16 5ZZ 0.01831 17 5XY 0.00000 18 5XZ 0.01218 19 5YZ 0.01589 20 2 S 1S 1.99865 21 2S 1.98883 22 2PX 1.98676 23 2PY 1.99293 24 2PZ 1.98808 25 3S 1.48475 26 3PX 0.66465 27 3PY 1.33674 28 3PZ 0.87538 29 4S 0.53033 30 4PX 0.33641 31 4PY 0.65444 32 4PZ 0.15577 33 5XX -0.00693 34 5YY -0.03318 35 5ZZ 0.01831 36 5XY 0.00000 37 5XZ 0.01218 38 5YZ 0.01589 Condensed to atoms (all electrons): 1 2 1 S 15.857903 0.142097 2 S 0.142097 15.857903 Mulliken charges: 1 1 S 0.000000 2 S 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 S 0.000000 APT charges: 1 1 S 0.000000 2 S 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 0.000000 2 S 0.000000 Electronic spatial extent (au): = 163.2586 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= -23.3783 YY= -28.4366 ZZ= -24.7199 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1333 YY= -2.9250 ZZ= 0.7916 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= -28.1730 YYYY= -39.1583 ZZZZ= -163.2362 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2218 XXZZ= -31.2213 YYZZ= -40.0155 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.021052509782D+01 E-N=-2.032722150281D+03 KE= 7.938287197511D+02 Symmetry AG KE= 3.231627089357D+02 Symmetry B1G KE= 6.506221395915D-35 Symmetry B2G KE= 3.502913242565D+01 Symmetry B3G KE= 3.912005729162D+01 Symmetry AU KE= 1.603511147831D-34 Symmetry B1U KE= 3.195445509214D+02 Symmetry B2U KE= 3.850875519937D+01 Symmetry B3U KE= 3.846351497728D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.936634 120.978082 2 (SGG)--O -88.936617 120.980768 3 (SGG)--O -7.997788 18.504161 4 (SGU)--O -7.997693 18.501243 5 (PIU)--O -5.963493 17.520715 6 (PIG)--O -5.963490 17.514566 7 (SGG)--O -5.961350 17.512766 8 (SGU)--O -5.960782 17.503955 9 (PIU)--O -5.949462 17.533202 10 (PIG)--O -5.949455 17.527850 11 (SGG)--O -0.832107 2.412999 12 (SGU)--O -0.615354 2.788996 13 (SGG)--O -0.395159 2.170660 14 (PIU)--O -0.362833 1.711043 15 (PIU)--O -0.349583 1.721175 16 (PIG)--O -0.218427 2.032178 17 (PIG)--V -0.184633 2.010452 18 (SGU)--V -0.013067 2.151430 19 (SGG)--V 0.220297 1.388551 20 (SGG)--V 0.282010 1.840809 21 (PIU)--V 0.323980 2.158710 22 (SGU)--V 0.327201 2.422699 23 (PIU)--V 0.342675 2.141946 24 (PIG)--V 0.373592 2.238255 25 (PIG)--V 0.387661 2.202863 26 (SGU)--V 0.476227 2.300858 27 (PIU)--V 0.568989 2.149913 28 (PIU)--V 0.588454 2.144057 29 V 0.706424 2.251053 30 V 0.706921 2.238165 31 V 0.762404 2.653474 32 (DLTU)--V 0.766456 2.312827 33 (DLTU)--V 0.767780 2.313976 34 (PIG)--V 0.926204 2.533666 35 (PIG)--V 0.947739 2.534048 36 (SGU)--V 1.264639 3.250985 37 (SGG)--V 3.756654 13.090043 38 (SGU)--V 3.922303 13.052221 Total kinetic energy from orbitals= 7.938287197511D+02 Exact polarizability: 15.149 0.000 15.339 0.000 0.000 48.965 Approx polarizability: 23.719 0.000 19.159 0.000 0.000 120.048 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: s2 optimisation Storage needed: 4604 in NPA, 5913 in NBO ( 805306340 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 S 1 S Cor( 1S) 2.00000 -88.22380 2 S 1 S Cor( 2S) 1.99978 -8.54938 3 S 1 S Val( 3S) 1.87030 -0.79341 4 S 1 S Ryd( 4S) 0.00993 0.37294 5 S 1 S Ryd( 5S) 0.00000 3.79945 6 S 1 px Cor( 2p) 1.99995 -5.96255 7 S 1 px Val( 3p) 0.99418 -0.26906 8 S 1 px Ryd( 4p) 0.00001 0.34960 9 S 1 py Cor( 2p) 1.99999 -5.94862 10 S 1 py Val( 3p) 1.98726 -0.27998 11 S 1 py Ryd( 4p) 0.00681 0.36607 12 S 1 pz Cor( 2p) 1.99989 -5.95886 13 S 1 pz Val( 3p) 1.10353 -0.25856 14 S 1 pz Ryd( 4p) 0.00755 0.33939 15 S 1 dxy Ryd( 3d) 0.00000 0.73669 16 S 1 dxz Ryd( 3d) 0.00586 0.74116 17 S 1 dyz Ryd( 3d) 0.00593 0.76233 18 S 1 dx2y2 Ryd( 3d) 0.00024 0.73793 19 S 1 dz2 Ryd( 3d) 0.00877 0.95399 20 S 2 S Cor( 1S) 2.00000 -88.22380 21 S 2 S Cor( 2S) 1.99978 -8.54938 22 S 2 S Val( 3S) 1.87030 -0.79341 23 S 2 S Ryd( 4S) 0.00993 0.37294 24 S 2 S Ryd( 5S) 0.00000 3.79945 25 S 2 px Cor( 2p) 1.99995 -5.96255 26 S 2 px Val( 3p) 0.99418 -0.26906 27 S 2 px Ryd( 4p) 0.00001 0.34960 28 S 2 py Cor( 2p) 1.99999 -5.94862 29 S 2 py Val( 3p) 1.98726 -0.27998 30 S 2 py Ryd( 4p) 0.00681 0.36607 31 S 2 pz Cor( 2p) 1.99989 -5.95886 32 S 2 pz Val( 3p) 1.10353 -0.25856 33 S 2 pz Ryd( 4p) 0.00755 0.33939 34 S 2 dxy Ryd( 3d) 0.00000 0.73669 35 S 2 dxz Ryd( 3d) 0.00586 0.74116 36 S 2 dyz Ryd( 3d) 0.00593 0.76233 37 S 2 dx2y2 Ryd( 3d) 0.00024 0.73793 38 S 2 dz2 Ryd( 3d) 0.00877 0.95399 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99962 5.95528 0.04510 16.00000 S 2 0.00000 9.99962 5.95528 0.04510 16.00000 ======================================================================= * Total * 0.00000 19.99923 11.91056 0.09021 32.00000 Natural Population -------------------------------------------------------- Core 19.99923 ( 99.9962% of 20) Valence 11.91056 ( 99.2547% of 12) Natural Minimal Basis 31.90979 ( 99.7181% of 32) Natural Rydberg Basis 0.09021 ( 0.2819% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.87)3p( 4.08)4S( 0.01)3d( 0.02)4p( 0.01) S 2 [core]3S( 1.87)3p( 4.08)4S( 0.01)3d( 0.02)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 31.98067 0.01933 10 2 0 4 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99923 ( 99.996% of 20) Valence Lewis 11.98144 ( 99.845% of 12) ================== ============================ Total Lewis 31.98067 ( 99.940% of 32) ----------------------------------------------------- Valence non-Lewis 0.00019 ( 0.001% of 32) Rydberg non-Lewis 0.01914 ( 0.060% of 32) ================== ============================ Total non-Lewis 0.01933 ( 0.060% of 32) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0765 0.0000 0.0000 0.0000 2. (2.00000) BD ( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 -0.0847 0.0000 0.0000 0.0000 -0.0036 -0.0918 ( 50.00%) 0.7071* S 2 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9214 0.0847 0.0000 0.0000 0.0000 -0.0036 -0.0918 3. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99978) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99995) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99989) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1) S 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99978) CR ( 2) S 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99995) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 4) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99989) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99971) LP ( 1) S 1 s( 87.24%)p 0.15( 12.73%)d 0.00( 0.02%) 0.0000 0.0000 0.9339 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3568 -0.0062 0.0000 0.0000 0.0000 0.0107 -0.0112 14. (1.99101) LP ( 2) S 1 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0000 0.0000 15. (1.99971) LP ( 1) S 2 s( 87.24%)p 0.15( 12.73%)d 0.00( 0.02%) 0.0000 0.0000 0.9339 0.0182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3568 0.0062 0.0000 0.0000 0.0000 0.0107 -0.0112 16. (1.99101) LP ( 2) S 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 17. (0.00899) RY*( 1) S 1 s( 0.00%)p 1.00( 39.95%)d 1.50( 60.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0128 0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 18. (0.00047) RY*( 2) S 1 s( 33.90%)p 1.90( 64.48%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5807 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1328 -0.7919 0.0000 0.0000 0.0000 -0.0235 -0.1253 19. (0.00009) RY*( 3) S 1 s( 4.28%)p 0.12( 0.49%)d22.27( 95.23%) 20. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00( 60.08%)d 0.66( 39.92%) 21. (0.00000) RY*( 5) S 1 s( 61.24%)p 0.60( 36.61%)d 0.04( 2.15%) 22. (0.00000) RY*( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*( 7) S 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 24. (0.00000) RY*( 8) S 1 s( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 25. (0.00000) RY*( 9) S 1 s( 0.01%)p 3.10( 0.04%)d99.99( 99.95%) 26. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 27. (0.00899) RY*( 1) S 2 s( 0.00%)p 1.00( 39.95%)d 1.50( 60.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0128 -0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 28. (0.00047) RY*( 2) S 2 s( 33.90%)p 1.90( 64.48%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5807 -0.0249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1328 0.7919 0.0000 0.0000 0.0000 -0.0235 -0.1253 29. (0.00009) RY*( 3) S 2 s( 4.28%)p 0.12( 0.49%)d22.27( 95.23%) 30. (0.00000) RY*( 4) S 2 s( 0.00%)p 1.00( 60.08%)d 0.66( 39.92%) 31. (0.00000) RY*( 5) S 2 s( 61.24%)p 0.60( 36.61%)d 0.04( 2.15%) 32. (0.00000) RY*( 6) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*( 7) S 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 34. (0.00000) RY*( 8) S 2 s( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 35. (0.00000) RY*( 9) S 2 s( 0.01%)p 3.10( 0.04%)d99.99( 99.95%) 36. (0.00000) RY*(10) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 37. (0.00008) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.41%)d 0.01( 0.59%) 38. (0.00011) BD*( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9214 -0.0847 0.0000 0.0000 0.0000 -0.0036 -0.0918 ( 50.00%) -0.7071* S 2 s( 13.55%)p 6.32( 85.61%)d 0.06( 0.84%) 0.0000 0.0000 -0.3555 0.0954 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9214 0.0847 0.0000 0.0000 0.0000 -0.0036 -0.0918 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) S 1 - S 2 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. LP ( 2) S 1 -- -- 90.0 90.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 2) S 1 / 28. RY*( 2) S 2 1.20 8.90 0.092 9. CR ( 2) S 2 / 18. RY*( 2) S 1 1.20 8.90 0.092 13. LP ( 1) S 1 / 28. RY*( 2) S 2 0.54 1.10 0.022 14. LP ( 2) S 1 / 27. RY*( 1) S 2 4.84 0.85 0.057 15. LP ( 1) S 2 / 18. RY*( 2) S 1 0.54 1.10 0.022 16. LP ( 2) S 2 / 17. RY*( 1) S 1 4.84 0.85 0.057 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (S2) 1. BD ( 1) S 1 - S 2 2.00000 -0.36445 2. BD ( 2) S 1 - S 2 2.00000 -0.66845 3. CR ( 1) S 1 2.00000 -88.22380 4. CR ( 2) S 1 1.99978 -8.54946 28(v) 5. CR ( 3) S 1 1.99995 -5.96255 6. CR ( 4) S 1 1.99999 -5.94861 7. CR ( 5) S 1 1.99989 -5.95886 8. CR ( 1) S 2 2.00000 -88.22380 9. CR ( 2) S 2 1.99978 -8.54946 18(v) 10. CR ( 3) S 2 1.99995 -5.96255 11. CR ( 4) S 2 1.99999 -5.94861 12. CR ( 5) S 2 1.99989 -5.95886 13. LP ( 1) S 1 1.99971 -0.74873 28(v) 14. LP ( 2) S 1 1.99101 -0.28099 27(v) 15. LP ( 1) S 2 1.99971 -0.74873 18(v) 16. LP ( 2) S 2 1.99101 -0.28099 17(v) 17. RY*( 1) S 1 0.00899 0.56937 18. RY*( 2) S 1 0.00047 0.35455 19. RY*( 3) S 1 0.00009 0.97934 20. RY*( 4) S 1 0.00000 0.56003 21. RY*( 5) S 1 0.00000 0.33431 22. RY*( 6) S 1 0.00000 0.73669 23. RY*( 7) S 1 0.00000 0.73798 24. RY*( 8) S 1 0.00000 3.77258 25. RY*( 9) S 1 0.00000 0.73711 26. RY*( 10) S 1 0.00000 0.34972 27. RY*( 1) S 2 0.00899 0.56937 28. RY*( 2) S 2 0.00047 0.35455 29. RY*( 3) S 2 0.00009 0.97934 30. RY*( 4) S 2 0.00000 0.56003 31. RY*( 5) S 2 0.00000 0.33431 32. RY*( 6) S 2 0.00000 0.73669 33. RY*( 7) S 2 0.00000 0.73798 34. RY*( 8) S 2 0.00000 3.77258 35. RY*( 9) S 2 0.00000 0.73711 36. RY*( 10) S 2 0.00000 0.34972 37. BD*( 1) S 1 - S 2 0.00008 -0.16753 38. BD*( 2) S 1 - S 2 0.00011 0.11375 ------------------------------- Total Lewis 31.98067 ( 99.9396%) Valence non-Lewis 0.00019 ( 0.0006%) Rydberg non-Lewis 0.01914 ( 0.0598%) ------------------------------- Total unit 1 32.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0060 0.0023 0.0033 2.6551 3.8926 696.9628 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 -- 696.9628 Red. masses -- 31.9721 Frc consts -- 9.1504 IR Inten -- 0.0000 Atom AN X Y Z 1 16 0.00 0.00 0.71 2 16 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 16 and mass 31.97207 Molecular mass: 63.94414 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 212.52806 212.52806 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) 0.40754 Rotational constant (GHZ): 8.491779 Zero-point vibrational energy 4168.8 (Joules/Mol) 0.99636 (Kcal/Mol) Vibrational temperatures: 1002.77 (Kelvin) Zero-point correction= 0.001588 (Hartree/Particle) Thermal correction to Energy= 0.004062 Thermal correction to Enthalpy= 0.005006 Thermal correction to Gibbs Free Energy= -0.019896 Sum of electronic and zero-point Energies= -796.324410 Sum of electronic and thermal Energies= -796.321936 Sum of electronic and thermal Enthalpies= -796.320991 Sum of electronic and thermal Free Energies= -796.345893 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.549 5.803 52.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.385 Rotational 0.592 1.987 13.716 Vibrational 1.068 0.835 0.310 Q Log10(Q) Ln(Q) Total Bot 0.141696D+10 9.151357 21.071779 Total V=0 0.761539D+10 9.881692 22.753437 Vib (Bot) 0.192738D+00 -0.715033 -1.646425 Vib (V=0) 0.103586D+01 0.015302 0.035234 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.200982D+08 7.303156 16.816139 Rotational 0.365792D+03 2.563234 5.902064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 -0.000015673 2 16 0.000000000 0.000000000 0.000015673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015673 RMS 0.000009049 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015673 RMS 0.000015673 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 0.29387 ITU= 0 Eigenvalues --- 0.29387 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003771 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64618 -0.00002 0.00000 -0.00005 -0.00005 3.64612 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-4.179601D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RB3LYP|6-31G(d,p)|S2|WSL1917|16-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||s2 optimisation||0,1|S,0.,0.,0.9647368768|S,0.,0.,-0.96473 68768||Version=EM64W-G09RevD.01|HF=-796.3259978|RMSD=0.000e+000|RMSF=9 .049e-006|ZeroPoint=0.0015878|Thermal=0.0040621|Dipole=0.,0.,0.|Dipole Deriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|Polar=15.1 491021,0.,15.339033,0.,0.,48.9647386|PG=D*H [C*(S1.S1)]|NImag=0||0.000 00426,0.,0.00000917,0.,0.,0.29386744,-0.00000426,0.,0.,0.00000426,0.,- 0.00000917,0.,0.,0.00000917,0.,0.,-0.29386744,0.,0.,0.29386744||0.,0., 0.00001567,0.,0.,-0.00001567|||@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 16 09:37:31 2018.