Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6372. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\SScripps S2 optimisation.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 0.3096 -0.91331 0. S -1.468 -0.91331 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7776 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 0.309598 -0.913313 0.000000 2 16 0 -1.468002 -0.913313 0.000000 --------------------------------------------------------------------- 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 0.888800 2 16 0 0.000000 0.000000 -0.888800 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.0047981 10.0047981 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 76.2091389509 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= 1.85D-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) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) Virtual (PIG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (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) = -796.310380331 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0026 ********************************************************************** 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) (PIU) (SGU) (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 -- -88.92529 -88.92528 -7.99144 -7.99107 -5.95662 Alpha occ. eigenvalues -- -5.95652 -5.95507 -5.95340 -5.94269 -5.94259 Alpha occ. eigenvalues -- -0.87547 -0.59697 -0.39957 -0.38536 -0.36975 Alpha occ. eigenvalues -- -0.20125 Alpha virt. eigenvalues -- -0.16698 0.03332 0.18821 0.28196 0.30973 Alpha virt. eigenvalues -- 0.32944 0.34544 0.38124 0.39511 0.51503 Alpha virt. eigenvalues -- 0.54045 0.55934 0.68681 0.68751 0.78416 Alpha virt. eigenvalues -- 0.78560 0.81891 1.00081 1.02329 1.40082 Alpha virt. eigenvalues -- 3.78753 3.94143 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -88.92529 -88.92528 -7.99144 -7.99107 -5.95662 1 1 S 1S 0.70435 0.70436 -0.19781 -0.19778 0.00000 2 2S 0.01048 0.01053 0.72246 0.72280 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.70079 5 2PZ -0.00005 -0.00006 -0.00525 -0.00488 0.00000 6 3S -0.01738 -0.01679 0.05515 0.05696 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02085 9 3PZ 0.00019 -0.00005 -0.00027 -0.00264 0.00000 10 4S 0.00319 0.00180 -0.00928 -0.02060 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00535 13 4PZ -0.00065 -0.00005 0.00057 0.00607 0.00000 14 5XX 0.00600 0.00598 -0.01313 -0.01290 0.00000 15 5YY 0.00600 0.00599 -0.01256 -0.01233 0.00000 16 5ZZ 0.00607 0.00593 -0.01278 -0.01122 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 20 2 S 1S -0.70435 0.70436 -0.19781 0.19778 0.00000 21 2S -0.01048 0.01053 0.72246 -0.72280 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.70079 24 2PZ -0.00005 0.00006 0.00525 -0.00488 0.00000 25 3S 0.01738 -0.01679 0.05515 -0.05696 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.02085 28 3PZ 0.00019 0.00005 0.00027 -0.00264 0.00000 29 4S -0.00319 0.00180 -0.00928 0.02060 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 -0.00535 32 4PZ -0.00065 0.00005 -0.00057 0.00607 0.00000 33 5XX -0.00600 0.00598 -0.01313 0.01290 0.00000 34 5YY -0.00600 0.00599 -0.01256 0.01233 0.00000 35 5ZZ -0.00607 0.00593 -0.01278 0.01122 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 0.00002 6 7 8 9 10 (PIG)--O (SGG)--O (SGU)--O (PIU)--O (PIG)--O Eigenvalues -- -5.95652 -5.95507 -5.95340 -5.94269 -5.94259 1 1 S 1S 0.00000 -0.00165 -0.00150 0.00000 0.00000 2 2S 0.00000 0.00624 0.00548 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.70107 0.70092 4 2PY 0.70061 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.70032 0.70027 0.00000 0.00000 6 3S 0.00000 -0.00071 -0.00030 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.01990 0.02087 8 3PY 0.02192 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.02071 0.02511 0.00000 0.00000 10 4S 0.00000 -0.00111 0.00286 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00501 -0.00709 12 4PY -0.00762 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00645 -0.00717 0.00000 0.00000 14 5XX 0.00000 0.00046 0.00042 0.00000 0.00000 15 5YY 0.00000 0.00046 0.00044 0.00000 0.00000 16 5ZZ 0.00000 -0.00019 -0.00401 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00008 -0.00091 19 5YZ -0.00092 0.00000 0.00000 0.00000 0.00000 20 2 S 1S 0.00000 -0.00165 0.00150 0.00000 0.00000 21 2S 0.00000 0.00624 -0.00548 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.70107 -0.70092 23 2PY -0.70061 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.70032 0.70027 0.00000 0.00000 25 3S 0.00000 -0.00071 0.00030 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.01990 -0.02087 27 3PY -0.02192 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 -0.02071 0.02511 0.00000 0.00000 29 4S 0.00000 -0.00111 -0.00286 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00501 0.00709 31 4PY 0.00762 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00645 -0.00717 0.00000 0.00000 33 5XX 0.00000 0.00046 -0.00042 0.00000 0.00000 34 5YY 0.00000 0.00046 -0.00044 0.00000 0.00000 35 5ZZ 0.00000 -0.00019 0.00401 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00008 -0.00091 38 5YZ -0.00092 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.87547 -0.59697 -0.39957 -0.38536 -0.36975 1 1 S 1S 0.05384 0.05740 0.01856 0.00000 0.00000 2 2S -0.24331 -0.26168 -0.09096 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18972 4 2PY 0.00000 0.00000 0.00000 -0.18927 0.00000 5 2PZ 0.08439 -0.05675 -0.20101 0.00000 0.00000 6 3S 0.49676 0.56915 0.17621 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49651 8 3PY 0.00000 0.00000 0.00000 0.49281 0.00000 9 3PZ -0.18902 0.13273 0.51797 0.00000 0.00000 10 4S 0.11602 0.30988 0.22067 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.20854 12 4PY 0.00000 0.00000 0.00000 0.21062 0.00000 13 4PZ 0.00133 0.00463 0.14033 0.00000 0.00000 14 5XX -0.02958 -0.00545 0.01571 0.00000 0.00000 15 5YY -0.01731 0.00796 0.02199 0.00000 0.00000 16 5ZZ 0.04318 -0.02343 -0.05586 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.05938 19 5YZ 0.00000 0.00000 0.00000 -0.06573 0.00000 20 2 S 1S 0.05384 -0.05740 0.01856 0.00000 0.00000 21 2S -0.24331 0.26168 -0.09096 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.18972 23 2PY 0.00000 0.00000 0.00000 -0.18927 0.00000 24 2PZ -0.08439 -0.05675 0.20101 0.00000 0.00000 25 3S 0.49676 -0.56915 0.17621 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.49651 27 3PY 0.00000 0.00000 0.00000 0.49281 0.00000 28 3PZ 0.18902 0.13273 -0.51797 0.00000 0.00000 29 4S 0.11602 -0.30988 0.22067 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.20854 31 4PY 0.00000 0.00000 0.00000 0.21062 0.00000 32 4PZ -0.00133 0.00463 -0.14033 0.00000 0.00000 33 5XX -0.02958 0.00545 0.01571 0.00000 0.00000 34 5YY -0.01731 -0.00796 0.02199 0.00000 0.00000 35 5ZZ 0.04318 0.02343 -0.05586 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.05938 38 5YZ 0.00000 0.00000 0.00000 0.06573 0.00000 16 17 18 19 20 (PIG)--O (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.20125 -0.16698 0.03332 0.18821 0.28196 1 1 S 1S 0.00000 0.00000 0.02632 0.02975 -0.03724 2 2S 0.00000 0.00000 -0.12681 -0.00971 0.07738 3 2PX -0.20025 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.19911 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.14512 0.04693 0.12496 6 3S 0.00000 0.00000 0.28765 0.73971 -0.74640 7 3PX 0.54517 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.53805 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.42115 -0.29003 -0.51909 10 4S 0.00000 0.00000 1.40290 -0.63036 0.88878 11 4PX 0.40839 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.41879 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -1.31702 0.58579 0.69535 14 5XX 0.00000 0.00000 0.03722 -0.06758 -0.04971 15 5YY 0.00000 0.00000 0.05179 -0.07959 -0.06738 16 5ZZ 0.00000 0.00000 -0.11258 0.27136 0.06149 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.03397 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.03368 0.00000 0.00000 0.00000 20 2 S 1S 0.00000 0.00000 -0.02632 0.02975 -0.03724 21 2S 0.00000 0.00000 0.12681 -0.00971 0.07738 22 2PX 0.20025 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.19911 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.14512 -0.04693 -0.12496 25 3S 0.00000 0.00000 -0.28765 0.73971 -0.74640 26 3PX -0.54517 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.53805 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.42115 0.29003 0.51909 29 4S 0.00000 0.00000 -1.40290 -0.63036 0.88878 30 4PX -0.40839 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.41879 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 -1.31702 -0.58579 -0.69535 33 5XX 0.00000 0.00000 -0.03722 -0.06758 -0.04971 34 5YY 0.00000 0.00000 -0.05179 -0.07959 -0.06738 35 5ZZ 0.00000 0.00000 0.11258 0.27136 0.06149 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.03397 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.03368 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.30973 0.32944 0.34544 0.38124 0.39511 1 1 S 1S 0.00000 0.00000 -0.02553 0.00000 0.00000 2 2S 0.00000 0.00000 0.01672 0.00000 0.00000 3 2PX 0.00000 -0.18852 0.00000 0.00000 0.20666 4 2PY -0.18876 0.00000 0.00000 0.20884 0.00000 5 2PZ 0.00000 0.00000 0.19769 0.00000 0.00000 6 3S 0.00000 0.00000 -0.62257 0.00000 0.00000 7 3PX 0.00000 0.77978 0.00000 0.00000 -0.85002 8 3PY 0.77881 0.00000 0.00000 -0.85452 0.00000 9 3PZ 0.00000 0.00000 -0.77186 0.00000 0.00000 10 4S 0.00000 0.00000 0.81197 0.00000 0.00000 11 4PX 0.00000 -0.74713 0.00000 0.00000 1.22342 12 4PY -0.74621 0.00000 0.00000 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5YY 0.00000 0.00000 -0.00235 0.00002 0.00004 35 5ZZ 0.00000 0.00000 0.00605 -0.00032 -0.00025 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00622 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00328 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01182 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00936 19 5YZ 0.00000 0.00000 0.00000 0.00864 20 2 S 1S 0.00001 0.00000 0.00000 0.00000 2.15405 21 2S -0.00056 0.00000 0.00000 0.00000 -0.15810 22 2PX 0.00000 0.00000 -0.00017 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.00012 0.00000 24 2PZ -0.00085 0.00000 0.00000 0.00000 0.00000 25 3S 0.01076 0.00000 0.00000 0.00000 0.00034 26 3PX 0.00000 0.00000 0.01074 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00724 0.00000 28 3PZ 0.02288 0.00000 0.00000 0.00000 0.00000 29 4S -0.00009 0.00000 0.00000 0.00000 0.00243 30 4PX 0.00000 0.00000 0.00622 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00328 0.00000 32 4PZ 0.00605 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00032 0.00000 0.00000 0.00000 0.00006 34 5YY -0.00025 0.00000 0.00000 0.00000 0.00007 35 5ZZ 0.00320 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 0.00077 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00140 0.00000 21 22 23 24 25 21 2S 2.36124 22 2PX 0.00000 2.11777 23 2PY 0.00000 0.00000 2.03555 24 2PZ 0.00000 0.00000 0.00000 2.06324 25 3S -0.13247 0.00000 0.00000 0.00000 1.21725 26 3PX 0.00000 -0.10854 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.03931 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05930 0.00000 29 4S -0.07518 0.00000 0.00000 0.00000 0.44913 30 4PX 0.00000 -0.01808 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.00682 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00528 0.00000 33 5XX -0.00359 0.00000 0.00000 0.00000 -0.02436 34 5YY -0.00554 0.00000 0.00000 0.00000 -0.00262 35 5ZZ -0.00517 0.00000 0.00000 0.00000 -0.00478 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 1.08912 27 3PY 0.00000 0.48756 28 3PZ 0.00000 0.00000 0.64541 29 4S 0.00000 0.00000 0.00000 0.31742 30 4PX 0.41295 0.00000 0.00000 0.00000 0.42070 31 4PY 0.00000 0.13116 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.09214 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00147 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00682 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01697 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 0.08890 32 4PZ 0.00000 0.03970 33 5XX 0.00000 0.00000 0.00312 34 5YY 0.00000 0.00000 0.00081 0.00246 35 5ZZ 0.00000 0.00000 -0.00110 -0.00120 0.01182 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 0.00936 38 5YZ 0.00000 0.00000 0.00864 Gross orbital populations: 1 1 1 S 1S 1.99864 2 2S 1.98858 3 2PX 1.99284 4 2PY 1.98676 5 2PZ 1.98840 6 3S 1.46143 7 3PX 1.33896 8 3PY 0.68411 9 3PZ 0.92307 10 4S 0.54181 11 4PX 0.64127 12 4PY 0.30868 13 4PZ 0.11264 14 5XX -0.03222 15 5YY -0.00585 16 5ZZ 0.02348 17 5XY 0.00000 18 5XZ 0.02692 19 5YZ 0.02044 20 2 S 1S 1.99864 21 2S 1.98858 22 2PX 1.99284 23 2PY 1.98676 24 2PZ 1.98840 25 3S 1.46143 26 3PX 1.33896 27 3PY 0.68411 28 3PZ 0.92307 29 4S 0.54181 30 4PX 0.64127 31 4PY 0.30868 32 4PZ 0.11264 33 5XX -0.03222 34 5YY -0.00585 35 5ZZ 0.02348 36 5XY 0.00000 37 5XZ 0.02692 38 5YZ 0.02044 Condensed to atoms (all electrons): 1 2 1 S 15.925459 0.074541 2 S 0.074541 15.925459 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): = 146.8947 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= -28.0901 YY= -22.9329 ZZ= -25.1357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7039 YY= 2.4534 ZZ= 0.2505 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= -38.3270 YYYY= -26.8722 ZZZZ= -144.7316 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8664 XXZZ= -36.2676 YYZZ= -27.7198 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.620913895086D+01 E-N=-2.045070592442D+03 KE= 7.942098599688D+02 Symmetry AG KE= 3.234908771880D+02 Symmetry B1G KE= 9.811257495239D-35 Symmetry B2G KE= 3.909851316187D+01 Symmetry B3G KE= 3.502233220834D+01 Symmetry AU KE= 2.642703090039D-34 Symmetry B1U KE= 3.194716422959D+02 Symmetry B2U KE= 3.854481521309D+01 Symmetry B3U KE= 3.858167990167D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.925288 120.977621 2 (SGG)--O -88.925275 120.979803 3 (SGG)--O -7.991435 18.496799 4 (SGU)--O -7.991074 18.497305 5 (PIU)--O -5.956616 17.517577 6 (PIG)--O -5.956521 17.511166 7 (SGG)--O -5.955067 17.494508 8 (SGU)--O -5.953404 17.503095 9 (PIU)--O -5.942686 17.529910 10 (PIG)--O -5.942590 17.524570 11 (SGG)--O -0.875471 2.530181 12 (SGU)--O -0.596970 2.757801 13 (SGG)--O -0.399567 2.244147 14 (PIU)--O -0.385357 1.754831 15 (PIU)--O -0.369745 1.760930 16 (PIG)--O -0.201254 2.024686 17 (PIG)--V -0.166983 2.002603 18 (SGU)--V 0.033324 1.912900 19 (SGG)--V 0.188206 1.216356 20 (SGG)--V 0.281962 1.918013 21 (PIU)--V 0.309725 1.968226 22 (PIU)--V 0.329436 1.962913 23 (SGU)--V 0.345442 2.485859 24 (PIG)--V 0.381237 2.301713 25 (PIG)--V 0.395108 2.265265 26 (SGU)--V 0.515032 2.546922 27 (PIU)--V 0.540454 2.238099 28 (PIU)--V 0.559339 2.224980 29 V 0.686814 2.215624 30 V 0.687514 2.217169 31 (DLTU)--V 0.784159 2.337489 32 (DLTU)--V 0.785601 2.339506 33 V 0.818915 2.653091 34 (PIG)--V 1.000813 2.652438 35 (PIG)--V 1.023290 2.653398 36 (SGU)--V 1.400822 3.930757 37 (SGG)--V 3.787528 13.194242 38 (SGU)--V 3.941427 12.958045 Total kinetic energy from orbitals= 7.942098599688D+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 -88.03150 2 S 1 S Cor( 2S) 1.99966 -8.68592 3 S 1 S Val( 3S) 1.82291 -0.80123 4 S 1 S Ryd( 4S) 0.01562 0.38690 5 S 1 S Ryd( 5S) 0.00000 3.81900 6 S 1 px Cor( 2p) 1.99999 -5.94118 7 S 1 px Val( 3p) 1.97756 -0.27861 8 S 1 px Ryd( 4p) 0.01234 0.36643 9 S 1 py Cor( 2p) 1.99992 -5.95497 10 S 1 py Val( 3p) 0.99000 -0.26846 11 S 1 py Ryd( 4p) 0.00008 0.34980 12 S 1 pz Cor( 2p) 1.99980 -5.95046 13 S 1 pz Val( 3p) 1.13779 -0.25692 14 S 1 pz Ryd( 4p) 0.00921 0.36731 15 S 1 dxy Ryd( 3d) 0.00000 0.73549 16 S 1 dxz Ryd( 3d) 0.01011 0.77880 17 S 1 dyz Ryd( 3d) 0.01000 0.75700 18 S 1 dx2y2 Ryd( 3d) 0.00025 0.73672 19 S 1 dz2 Ryd( 3d) 0.01477 1.00220 20 S 2 S Cor( 1S) 2.00000 -88.03150 21 S 2 S Cor( 2S) 1.99966 -8.68592 22 S 2 S Val( 3S) 1.82291 -0.80123 23 S 2 S Ryd( 4S) 0.01562 0.38690 24 S 2 S Ryd( 5S) 0.00000 3.81900 25 S 2 px Cor( 2p) 1.99999 -5.94118 26 S 2 px Val( 3p) 1.97756 -0.27861 27 S 2 px Ryd( 4p) 0.01234 0.36643 28 S 2 py Cor( 2p) 1.99992 -5.95497 29 S 2 py Val( 3p) 0.99000 -0.26846 30 S 2 py Ryd( 4p) 0.00008 0.34980 31 S 2 pz Cor( 2p) 1.99980 -5.95046 32 S 2 pz Val( 3p) 1.13779 -0.25692 33 S 2 pz Ryd( 4p) 0.00921 0.36731 34 S 2 dxy Ryd( 3d) 0.00000 0.73549 35 S 2 dxz Ryd( 3d) 0.01011 0.77880 36 S 2 dyz Ryd( 3d) 0.01000 0.75700 37 S 2 dx2y2 Ryd( 3d) 0.00025 0.73672 38 S 2 dz2 Ryd( 3d) 0.01477 1.00220 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99937 5.92826 0.07238 16.00000 S 2 0.00000 9.99937 5.92826 0.07238 16.00000 ======================================================================= * Total * 0.00000 19.99873 11.85652 0.14475 32.00000 Natural Population -------------------------------------------------------- Core 19.99873 ( 99.9937% of 20) Valence 11.85652 ( 98.8043% of 12) Natural Minimal Basis 31.85525 ( 99.5477% of 32) Natural Rydberg Basis 0.14475 ( 0.4523% of 32) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3S( 1.82)3p( 4.11)4S( 0.02)3d( 0.04)4p( 0.02) S 2 [core]3S( 1.82)3p( 4.11)4S( 0.02)3d( 0.04)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 31.96387 0.03613 10 2 0 4 0 0 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 19.99873 ( 99.994% of 20) Valence Lewis 11.96513 ( 99.709% of 12) ================== ============================ Total Lewis 31.96387 ( 99.887% of 32) ----------------------------------------------------- Valence non-Lewis 0.00035 ( 0.001% of 32) Rydberg non-Lewis 0.03578 ( 0.112% of 32) ================== ============================ Total non-Lewis 0.03613 ( 0.113% 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( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9950 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1000 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9950 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.1000 0.0000 0.0000 2. (2.00000) BD ( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 18.46%)p 4.34( 80.16%)d 0.07( 1.38%) 0.0000 0.0000 -0.4136 0.1164 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8905 -0.0927 0.0000 0.0000 0.0000 0.0045 -0.1175 ( 50.00%) 0.7071* S 2 s( 18.46%)p 4.34( 80.16%)d 0.07( 1.38%) 0.0000 0.0000 -0.4136 0.1164 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8905 0.0927 0.0000 0.0000 0.0000 0.0045 -0.1175 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. (1.99966) 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. (1.99999) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99992) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99980) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 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. (1.99966) 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. (1.99999) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99992) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99980) CR ( 5) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 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. (1.99908) LP ( 1) S 1 s( 82.70%)p 0.21( 17.25%)d 0.00( 0.05%) 0.0000 -0.0001 0.9090 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.4152 -0.0084 0.0000 0.0000 0.0000 -0.0106 -0.0203 14. (1.98348) LP ( 2) S 1 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9985 0.0495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 0.0000 0.0000 0.0000 15. (1.99908) LP ( 1) S 2 s( 82.70%)p 0.21( 17.25%)d 0.00( 0.05%) 0.0000 -0.0001 0.9090 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.4152 0.0084 0.0000 0.0000 0.0000 -0.0106 -0.0203 16. (1.98348) LP ( 2) S 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.9985 0.0495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0232 0.0000 0.0000 0.0000 17. (0.01653) RY*( 1) S 1 s( 0.00%)p 1.00( 45.28%)d 1.21( 54.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0161 0.6727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7397 0.0000 0.0000 0.0000 18. (0.00124) RY*( 2) S 1 s( 52.99%)p 0.76( 40.51%)d 0.12( 6.50%) 0.0000 0.0000 0.0459 0.7262 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1711 -0.6130 0.0000 0.0000 0.0000 0.0165 -0.2545 19. (0.00011) RY*( 3) S 1 s( 28.45%)p 0.29( 8.28%)d 2.22( 63.27%) 0.0000 0.0000 -0.0213 0.5306 -0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0550 0.2824 0.0000 0.0000 0.0000 -0.0823 0.7912 20. (0.00001) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) S 1 s( 17.42%)p 3.08( 53.68%)d 1.66( 28.89%) 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( 99.88%)p 0.00( 0.00%)d 0.00( 0.12%) 24. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 1.00%)d99.07( 99.00%) 25. (0.00000) RY*( 9) S 1 s( 0.11%)p 1.11( 0.12%)d99.99( 99.77%) 26. (0.00000) RY*(10) S 1 s( 0.00%)p 1.00( 54.77%)d 0.83( 45.23%) 27. (0.01653) RY*( 1) S 2 s( 0.00%)p 1.00( 45.28%)d 1.21( 54.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 -0.6727 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7397 0.0000 0.0000 0.0000 28. (0.00124) RY*( 2) S 2 s( 52.99%)p 0.76( 40.51%)d 0.12( 6.50%) 0.0000 0.0000 0.0459 0.7262 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1711 0.6130 0.0000 0.0000 0.0000 0.0165 -0.2545 29. (0.00011) RY*( 3) S 2 s( 28.45%)p 0.29( 8.28%)d 2.22( 63.27%) 0.0000 0.0000 -0.0213 0.5306 -0.0494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0550 -0.2824 0.0000 0.0000 0.0000 -0.0823 0.7912 30. (0.00001) RY*( 4) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) S 2 s( 17.42%)p 3.08( 53.68%)d 1.66( 28.89%) 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( 99.88%)p 0.00( 0.00%)d 0.00( 0.12%) 34. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 1.00%)d99.07( 99.00%) 35. (0.00000) RY*( 9) S 2 s( 0.11%)p 1.11( 0.12%)d99.99( 99.77%) 36. (0.00000) RY*(10) S 2 s( 0.00%)p 1.00( 54.77%)d 0.83( 45.23%) 37. (0.00014) BD*( 1) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9950 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1000 0.0000 0.0000 ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.00%)d 0.01( 1.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9950 -0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.1000 0.0000 0.0000 38. (0.00022) BD*( 2) S 1 - S 2 ( 50.00%) 0.7071* S 1 s( 18.46%)p 4.34( 80.16%)d 0.07( 1.38%) 0.0000 0.0000 -0.4136 0.1164 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8905 -0.0927 0.0000 0.0000 0.0000 0.0045 -0.1175 ( 50.00%) -0.7071* S 2 s( 18.46%)p 4.34( 80.16%)d 0.07( 1.38%) 0.0000 0.0000 -0.4136 0.1164 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8905 0.0927 0.0000 0.0000 0.0000 0.0045 -0.1175 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 90.0 90.0 90.0 90.0 90.0 14. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 0.0 -- -- -- -- 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 2.10 9.03 0.123 9. CR ( 2) S 2 / 18. RY*( 2) S 1 2.10 9.03 0.123 13. LP ( 1) S 1 / 28. RY*( 2) S 2 1.42 1.09 0.035 14. LP ( 2) S 1 / 27. RY*( 1) S 2 8.64 0.82 0.075 14. LP ( 2) S 1 / 36. RY*( 10) S 2 0.52 0.89 0.019 15. LP ( 1) S 2 / 18. RY*( 2) S 1 1.42 1.09 0.035 16. LP ( 2) S 2 / 17. RY*( 1) S 1 8.64 0.82 0.075 16. LP ( 2) S 2 / 26. RY*( 10) S 1 0.52 0.89 0.019 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 -0.38808 2. BD ( 2) S 1 - S 2 2.00000 -0.78569 3. CR ( 1) S 1 2.00000 -88.03150 4. CR ( 2) S 1 1.99966 -8.68616 28(v) 5. CR ( 3) S 1 1.99999 -5.94116 6. CR ( 4) S 1 1.99992 -5.95497 7. CR ( 5) S 1 1.99980 -5.95045 8. CR ( 1) S 2 2.00000 -88.03150 9. CR ( 2) S 2 1.99966 -8.68616 18(v) 10. CR ( 3) S 2 1.99999 -5.94116 11. CR ( 4) S 2 1.99992 -5.95497 12. CR ( 5) S 2 1.99980 -5.95045 13. LP ( 1) S 1 1.99908 -0.74270 28(v) 14. LP ( 2) S 1 1.98348 -0.28010 27(v),36(v) 15. LP ( 1) S 2 1.99908 -0.74270 18(v) 16. LP ( 2) S 2 1.98348 -0.28010 17(v),26(v) 17. RY*( 1) S 1 0.01653 0.53804 18. RY*( 2) S 1 0.00124 0.34296 19. RY*( 3) S 1 0.00011 0.86209 20. RY*( 4) S 1 0.00001 0.34933 21. RY*( 5) S 1 0.00000 0.54216 22. RY*( 6) S 1 0.00000 0.73549 23. RY*( 7) S 1 0.00000 3.79290 24. RY*( 8) S 1 0.00000 0.75137 25. RY*( 9) S 1 0.00000 0.73564 26. RY*( 10) S 1 0.00000 0.60867 27. RY*( 1) S 2 0.01653 0.53804 28. RY*( 2) S 2 0.00124 0.34296 29. RY*( 3) S 2 0.00011 0.86209 30. RY*( 4) S 2 0.00001 0.34933 31. RY*( 5) S 2 0.00000 0.54216 32. RY*( 6) S 2 0.00000 0.73549 33. RY*( 7) S 2 0.00000 3.79290 34. RY*( 8) S 2 0.00000 0.75137 35. RY*( 9) S 2 0.00000 0.73564 36. RY*( 10) S 2 0.00000 0.60867 37. BD*( 1) S 1 - S 2 0.00014 -0.13663 38. BD*( 2) S 1 - S 2 0.00022 0.22806 ------------------------------- Total Lewis 31.96387 ( 99.8871%) Valence non-Lewis 0.00035 ( 0.0011%) Rydberg non-Lewis 0.03578 ( 0.1118%) ------------------------------- 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 0.123305100 0.000000000 0.000000000 2 16 -0.123305100 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.123305100 RMS 0.071190233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123305100 RMS 0.123305100 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 0.80555 ITU= 0 Eigenvalues --- 0.80555 RFO step: Lambda=-1.84516374D-02 EMin= 8.05548279D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10581296 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.58D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35918 0.12331 0.00000 0.14964 0.14964 3.50882 Item Value Threshold Converged? Maximum Force 0.123305 0.000450 NO RMS Force 0.123305 0.000300 NO Maximum Displacement 0.074821 0.001800 NO RMS Displacement 0.105813 0.001200 NO Predicted change in Energy=-9.432410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.349191 -0.913313 0.000000 2 16 0 -1.507596 -0.913313 0.000000 --------------------------------------------------------------------- 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 0.928394 2 16 0 0.000000 0.000000 -0.928394 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.1696370 9.1696370 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 72.9590150037 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= 1.97D-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: "\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\SScripps S2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (PIU) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (?A) Virtual (?B) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?C) (?C) (SGU) (?C) (?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) = -796.322876378 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.048243103 0.000000000 0.000000000 2 16 -0.048243103 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.048243103 RMS 0.027853169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048243103 RMS 0.048243103 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= -1.25D-02 DEPred=-9.43D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D-01 4.4893D-01 Trust test= 1.32D+00 RLast= 1.50D-01 DXMaxT set to 4.49D-01 The second derivative matrix: R1 R1 0.50161 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.50161 RFO step: Lambda= 0.00000000D+00 EMin= 5.01610064D-01 Quartic linear search produced a step of 0.94820. Iteration 1 RMS(Cart)= 0.10033216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.34D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50882 0.04824 0.14189 0.00000 0.14189 3.65071 Item Value Threshold Converged? Maximum Force 0.048243 0.000450 NO RMS Force 0.048243 0.000300 NO Maximum Displacement 0.070946 0.001800 NO RMS Displacement 0.100332 0.001200 NO Predicted change in Energy=-1.795788D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.386734 -0.913313 0.000000 2 16 0 -1.545139 -0.913313 0.000000 --------------------------------------------------------------------- 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 0.965936 2 16 0 0.000000 0.000000 -0.965936 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4707016 8.4707016 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 70.1233381474 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: "\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\SScripps S2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (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) (?C) (?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) = -796.325994713 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0032 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 -0.001340226 0.000000000 0.000000000 2 16 0.001340226 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340226 RMS 0.000773780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001340226 RMS 0.001340226 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.12D-03 DEPred=-1.80D-03 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 7.5500D-01 4.2567D-01 Trust test= 1.74D+00 RLast= 1.42D-01 DXMaxT set to 4.49D-01 The second derivative matrix: R1 R1 0.34945 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.34945 RFO step: Lambda= 0.00000000D+00 EMin= 3.49446360D-01 Quartic linear search produced a step of -0.03248. Iteration 1 RMS(Cart)= 0.00325884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.41D-19 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.65071 -0.00134 -0.00461 0.00000 -0.00461 3.64610 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.002304 0.001800 NO RMS Displacement 0.003259 0.001200 NO Predicted change in Energy=-2.465558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.385514 -0.913313 0.000000 2 16 0 -1.543919 -0.913313 0.000000 --------------------------------------------------------------------- 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 0.964717 2 16 0 0.000000 0.000000 -0.964717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4921292 8.4921292 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 70.2119745864 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: "\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\SScripps S2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (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 6 cycles NFock= 6 Conv=0.64D-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 0.000006448 0.000000000 0.000000000 2 16 -0.000006448 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006448 RMS 0.000003723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000006448 RMS 0.000006448 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -3.08D-06 DEPred=-2.47D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.61D-03 DXNew= 7.5500D-01 1.3826D-02 Trust test= 1.25D+00 RLast= 4.61D-03 DXMaxT set to 4.49D-01 The second derivative matrix: R1 R1 0.29220 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.29220 RFO step: Lambda= 0.00000000D+00 EMin= 2.92202606D-01 Quartic linear search produced a step of -0.00476. Iteration 1 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64610 0.00001 0.00002 0.00000 0.00002 3.64612 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.115203D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.385514 -0.913313 0.000000 2 16 0 -1.543919 -0.913313 0.000000 --------------------------------------------------------------------- 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 0.964717 2 16 0 0.000000 0.000000 -0.964717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4921292 8.4921292 ********************************************************************** 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. 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0.00536 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98883 3 2PX 1.99293 4 2PY 1.98676 5 2PZ 1.98808 6 3S 1.48474 7 3PX 1.33674 8 3PY 0.66466 9 3PZ 0.87540 10 4S 0.53033 11 4PX 0.65444 12 4PY 0.33640 13 4PZ 0.15576 14 5XX -0.03318 15 5YY -0.00693 16 5ZZ 0.01831 17 5XY 0.00000 18 5XZ 0.01590 19 5YZ 0.01218 20 2 S 1S 1.99865 21 2S 1.98883 22 2PX 1.99293 23 2PY 1.98676 24 2PZ 1.98808 25 3S 1.48474 26 3PX 1.33674 27 3PY 0.66466 28 3PZ 0.87540 29 4S 0.53033 30 4PX 0.65444 31 4PY 0.33640 32 4PZ 0.15576 33 5XX -0.03318 34 5YY -0.00693 35 5ZZ 0.01831 36 5XY 0.00000 37 5XZ 0.01590 38 5YZ 0.01218 Condensed to atoms (all electrons): 1 2 1 S 15.857916 0.142084 2 S 0.142084 15.857916 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): = 163.2541 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= -28.4365 YY= -23.3782 ZZ= -24.7201 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9249 YY= 2.1334 ZZ= 0.7915 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= -39.1581 YYYY= -28.1727 ZZZZ= -163.2311 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2217 XXZZ= -40.0145 YYZZ= -31.2203 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.021197458642D+01 E-N=-2.032725129407D+03 KE= 7.938287976626D+02 Symmetry AG KE= 3.231627789265D+02 Symmetry B1G KE= 6.506904115622D-35 Symmetry B2G KE= 3.912005537550D+01 Symmetry B3G KE= 3.502913080435D+01 Symmetry AU KE= 1.603722873583D-34 Symmetry B1U KE= 3.195445339843D+02 Symmetry B2U KE= 3.846353011632D+01 Symmetry B3U KE= 3.850876845563D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.936631 120.978081 2 (SGG)--O -88.936614 120.980768 3 (SGG)--O -7.997786 18.504160 4 (SGU)--O -7.997692 18.501242 5 (PIU)--O -5.963492 17.520714 6 (PIG)--O -5.963488 17.514565 7 (SGG)--O -5.961349 17.512762 8 (SGU)--O -5.960780 17.503954 9 (PIU)--O -5.949460 17.533202 10 (PIG)--O -5.949453 17.527850 11 (SGG)--O -0.832117 2.413019 12 (SGU)--O -0.615349 2.788989 13 (SGG)--O -0.395161 2.170680 14 (PIU)--O -0.362838 1.711051 15 (PIU)--O -0.349588 1.721183 16 (PIG)--O -0.218423 2.032178 17 (PIG)--V -0.184628 2.010452 18 (SGU)--V -0.013055 2.151381 19 (SGG)--V 0.220288 1.388480 20 (SGG)--V 0.282008 1.840845 21 (PIU)--V 0.323978 2.158672 22 (SGU)--V 0.327205 2.422720 23 (PIU)--V 0.342673 2.141911 24 (PIG)--V 0.373594 2.238269 25 (PIG)--V 0.387663 2.202877 26 (SGU)--V 0.476236 2.300919 27 (PIU)--V 0.568980 2.149924 28 (PIU)--V 0.588444 2.144066 29 V 0.706420 2.251038 30 V 0.706916 2.238160 31 V 0.762418 2.653486 32 (DLTU)--V 0.766460 2.312833 33 (DLTU)--V 0.767784 2.313982 34 (PIG)--V 0.926222 2.533692 35 (PIG)--V 0.947756 2.534074 36 (SGU)--V 1.264669 3.251121 37 (SGG)--V 3.756655 13.090056 38 (SGU)--V 3.922311 13.052208 Total kinetic energy from orbitals= 7.938287976626D+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 -88.22375 2 S 1 S Cor( 2S) 1.99978 -8.54941 3 S 1 S Val( 3S) 1.87029 -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) 1.99999 -5.94861 7 S 1 px Val( 3p) 1.98726 -0.27998 8 S 1 px Ryd( 4p) 0.00681 0.36607 9 S 1 py Cor( 2p) 1.99995 -5.96254 10 S 1 py Val( 3p) 0.99418 -0.26906 11 S 1 py Ryd( 4p) 0.00001 0.34960 12 S 1 pz Cor( 2p) 1.99989 -5.95886 13 S 1 pz Val( 3p) 1.10354 -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) 0.00593 0.76233 17 S 1 dyz Ryd( 3d) 0.00586 0.74117 18 S 1 dx2y2 Ryd( 3d) 0.00024 0.73793 19 S 1 dz2 Ryd( 3d) 0.00877 0.95401 20 S 2 S Cor( 1S) 2.00000 -88.22375 21 S 2 S Cor( 2S) 1.99978 -8.54941 22 S 2 S Val( 3S) 1.87029 -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) 1.99999 -5.94861 26 S 2 px Val( 3p) 1.98726 -0.27998 27 S 2 px Ryd( 4p) 0.00681 0.36607 28 S 2 py Cor( 2p) 1.99995 -5.96254 29 S 2 py Val( 3p) 0.99418 -0.26906 30 S 2 py Ryd( 4p) 0.00001 0.34960 31 S 2 pz Cor( 2p) 1.99989 -5.95886 32 S 2 pz Val( 3p) 1.10354 -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) 0.00593 0.76233 36 S 2 dyz Ryd( 3d) 0.00586 0.74117 37 S 2 dx2y2 Ryd( 3d) 0.00024 0.73793 38 S 2 dz2 Ryd( 3d) 0.00877 0.95401 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99962 5.95527 0.04511 16.00000 S 2 0.00000 9.99962 5.95527 0.04511 16.00000 ======================================================================= * Total * 0.00000 19.99923 11.91055 0.09022 32.00000 Natural Population -------------------------------------------------------- Core 19.99923 ( 99.9962% of 20) Valence 11.91055 ( 99.2546% of 12) Natural Minimal Basis 31.90978 ( 99.7181% of 32) Natural Rydberg Basis 0.09022 ( 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 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 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 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0765 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 0.9213 -0.0848 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 -0.9213 0.0848 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. (1.99999) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) 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 0.0000 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. (1.99999) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) 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 0.0000 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( 12.74%)d 0.00( 0.02%) 0.0000 0.0000 0.9338 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 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0000 15. (1.99971) LP ( 1) S 2 s( 87.24%)p 0.15( 12.74%)d 0.00( 0.02%) 0.0000 0.0000 0.9338 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 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 0.0000 17. (0.00900) 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 -0.0128 0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 0.0000 18. (0.00047) RY*( 2) S 1 s( 33.90%)p 1.90( 64.47%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5808 -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%)d22.25( 95.23%) 20. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) S 1 s( 61.23%)p 0.60( 36.62%)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( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 24. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 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( 60.08%)d 0.66( 39.92%) 27. (0.00900) 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 0.0128 -0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 0.0000 28. (0.00047) RY*( 2) S 2 s( 33.90%)p 1.90( 64.47%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5808 -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%)d22.25( 95.23%) 30. (0.00000) RY*( 4) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) S 2 s( 61.23%)p 0.60( 36.62%)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( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 34. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 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( 60.08%)d 0.66( 39.92%) 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 0.9213 -0.0848 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 -0.9213 0.0848 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 90.0 90.0 90.0 90.0 90.0 14. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 0.0 -- -- -- -- 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 -0.66848 3. CR ( 1) S 1 2.00000 -88.22375 4. CR ( 2) S 1 1.99978 -8.54950 28(v) 5. CR ( 3) S 1 1.99999 -5.94861 6. CR ( 4) S 1 1.99995 -5.96254 7. CR ( 5) S 1 1.99989 -5.95886 8. CR ( 1) S 2 2.00000 -88.22375 9. CR ( 2) S 2 1.99978 -8.54950 18(v) 10. CR ( 3) S 2 1.99999 -5.94861 11. CR ( 4) S 2 1.99995 -5.96254 12. CR ( 5) S 2 1.99989 -5.95886 13. LP ( 1) S 1 1.99971 -0.74872 28(v) 14. LP ( 2) S 1 1.99101 -0.28099 27(v) 15. LP ( 1) S 2 1.99971 -0.74872 18(v) 16. LP ( 2) S 2 1.99101 -0.28099 17(v) 17. RY*( 1) S 1 0.00900 0.56937 18. RY*( 2) S 1 0.00047 0.35456 19. RY*( 3) S 1 0.00009 0.97936 20. RY*( 4) S 1 0.00000 0.34972 21. RY*( 5) S 1 0.00000 0.33433 22. RY*( 6) S 1 0.00000 0.73669 23. RY*( 7) S 1 0.00000 3.77256 24. RY*( 8) S 1 0.00000 0.73798 25. RY*( 9) S 1 0.00000 0.73711 26. RY*( 10) S 1 0.00000 0.56004 27. RY*( 1) S 2 0.00900 0.56937 28. RY*( 2) S 2 0.00047 0.35456 29. RY*( 3) S 2 0.00009 0.97936 30. RY*( 4) S 2 0.00000 0.34972 31. RY*( 5) S 2 0.00000 0.33433 32. RY*( 6) S 2 0.00000 0.73669 33. RY*( 7) S 2 0.00000 3.77256 34. RY*( 8) S 2 0.00000 0.73798 35. RY*( 9) S 2 0.00000 0.73711 36. RY*( 10) S 2 0.00000 0.56004 37. BD*( 1) S 1 - S 2 0.00008 -0.16753 38. BD*( 2) S 1 - S 2 0.00011 0.11378 ------------------------------- 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-118|FOpt|RB3LYP|6-31G(d,p)|S2|SJS2117|15-Ma r-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine pop=(full,nbo)||S2 Optimisation||0,1|S,0.3855144803,-0.91331 268,0.|S,-1.5439194403,-0.91331268,0.||Version=EM64W-G09RevD.01|HF=-79 6.3259978|RMSD=6.442e-009|RMSF=3.723e-006|Dipole=0.,0.,0.|Quadrupole=0 .5884688,1.5861404,-2.1746092,0.,0.,0.|PG=D*H [C*(S1.S1)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 09:07:02 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: "\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\SScripps S2 optimisation.chk" --------------- S2 Optimisation --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.3855144803,-0.91331268,0. S,0,-1.5439194403,-0.91331268,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9294 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 0.385514 -0.913313 0.000000 2 16 0 -1.543919 -0.913313 0.000000 --------------------------------------------------------------------- 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 0.964717 2 16 0 0.000000 0.000000 -0.964717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.4921292 8.4921292 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 70.2119745864 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: "\\icnas1.cc.ic.ac.uk\sjs2117\Labs\IMM2\SScripps S2 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (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. SCF Done: E(RB3LYP) = -796.325997792 A.U. after 1 cycles NFock= 1 Conv=0.30D-09 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 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 0.33794402D-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= 4.74D-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 -88.93661 -7.99779 -7.99769 -5.96349 Alpha occ. eigenvalues -- -5.96349 -5.96135 -5.96078 -5.94946 -5.94945 Alpha occ. eigenvalues -- -0.83212 -0.61535 -0.39516 -0.36284 -0.34959 Alpha occ. eigenvalues -- -0.21842 Alpha virt. eigenvalues -- -0.18463 -0.01305 0.22029 0.28201 0.32398 Alpha virt. eigenvalues -- 0.32720 0.34267 0.37359 0.38766 0.47624 Alpha virt. eigenvalues -- 0.56898 0.58844 0.70642 0.70692 0.76242 Alpha virt. eigenvalues -- 0.76646 0.76778 0.92622 0.94776 1.26467 Alpha virt. eigenvalues -- 3.75665 3.92231 Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (PIU)--O Eigenvalues -- -88.93663 -88.93661 -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 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.70085 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 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02076 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 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00534 13 4PZ -0.00055 -0.00003 0.00042 0.00507 0.00000 14 5XX 0.00600 0.00597 -0.01298 -0.01271 0.00000 15 5YY 0.00600 0.00598 -0.01241 -0.01214 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 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.70085 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 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.02076 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 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 -0.00534 32 4PZ -0.00055 0.00003 -0.00042 0.00507 0.00000 33 5XX -0.00600 0.00597 -0.01298 0.01271 0.00000 34 5YY -0.00600 0.00598 -0.01241 0.01214 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 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00003 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 0.00000 0.00000 0.00000 0.70114 0.70100 4 2PY 0.70069 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.01980 0.02047 8 3PY 0.02150 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.02045 0.02353 0.00000 0.00000 10 4S 0.00000 -0.00089 0.00307 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00499 -0.00683 12 4PY -0.00734 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00634 -0.00738 0.00000 0.00000 14 5XX 0.00000 0.00039 0.00028 0.00000 0.00000 15 5YY 0.00000 0.00039 0.00029 0.00000 0.00000 16 5ZZ 0.00000 0.00078 -0.00315 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.00008 -0.00060 19 5YZ -0.00058 0.00000 0.00000 0.00000 0.00000 20 2 S 1S 0.00000 -0.00139 0.00133 0.00000 0.00000 21 2S 0.00000 0.00516 -0.00495 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.70114 -0.70100 23 2PY -0.70069 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.70070 0.70036 0.00000 0.00000 25 3S 0.00000 -0.00139 -0.00029 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.01980 -0.02047 27 3PY -0.02150 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 -0.02045 0.02353 0.00000 0.00000 29 4S 0.00000 -0.00089 -0.00307 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 -0.00499 0.00683 31 4PY 0.00734 0.00000 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00634 -0.00738 0.00000 0.00000 33 5XX 0.00000 0.00039 -0.00028 0.00000 0.00000 34 5YY 0.00000 0.00039 -0.00029 0.00000 0.00000 35 5ZZ 0.00000 0.00078 0.00315 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00008 -0.00060 38 5YZ -0.00058 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.83212 -0.61535 -0.39516 -0.36284 -0.34959 1 1 S 1S 0.05371 0.05841 0.01792 0.00000 0.00000 2 2S -0.24267 -0.26606 -0.08677 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18760 4 2PY 0.00000 0.00000 0.00000 -0.18698 0.00000 5 2PZ 0.06908 -0.04568 -0.19810 0.00000 0.00000 6 3S 0.50201 0.57881 0.17741 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49303 8 3PY 0.00000 0.00000 0.00000 0.48859 0.00000 9 3PZ -0.16372 0.10746 0.51870 0.00000 0.00000 10 4S 0.13864 0.28632 0.19025 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.22805 12 4PY 0.00000 0.00000 0.00000 0.23121 0.00000 13 4PZ -0.00549 0.00605 0.15578 0.00000 0.00000 14 5XX -0.02594 -0.00795 0.01244 0.00000 0.00000 15 5YY -0.01370 0.00550 0.01817 0.00000 0.00000 16 5ZZ 0.03879 -0.02017 -0.05664 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.04616 19 5YZ 0.00000 0.00000 0.00000 -0.05176 0.00000 20 2 S 1S 0.05371 -0.05841 0.01792 0.00000 0.00000 21 2S -0.24267 0.26606 -0.08677 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.18760 23 2PY 0.00000 0.00000 0.00000 -0.18698 0.00000 24 2PZ -0.06908 -0.04568 0.19810 0.00000 0.00000 25 3S 0.50201 -0.57881 0.17741 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.49303 27 3PY 0.00000 0.00000 0.00000 0.48859 0.00000 28 3PZ 0.16372 0.10746 -0.51870 0.00000 0.00000 29 4S 0.13864 -0.28632 0.19025 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.00000 0.22805 31 4PY 0.00000 0.00000 0.00000 0.23121 0.00000 32 4PZ 0.00549 0.00605 -0.15578 0.00000 0.00000 33 5XX -0.02594 0.00795 0.01244 0.00000 0.00000 34 5YY -0.01370 -0.00550 0.01817 0.00000 0.00000 35 5ZZ 0.03879 0.02017 -0.05664 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.04616 38 5YZ 0.00000 0.00000 0.00000 0.05176 0.00000 16 17 18 19 20 (PIG)--O (PIG)--V (SGU)--V (SGG)--V (SGG)--V Eigenvalues -- -0.21842 -0.18463 -0.01305 0.22029 0.28201 1 1 S 1S 0.00000 0.00000 -0.02423 0.03554 -0.03282 2 2S 0.00000 0.00000 0.11570 -0.02697 0.07544 3 2PX -0.20132 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.20020 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.17182 0.04221 0.12939 6 3S 0.00000 0.00000 -0.26368 0.82745 -0.64534 7 3PX 0.54521 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.53816 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.48691 -0.27267 -0.56678 10 4S 0.00000 0.00000 -0.88923 -0.77820 0.78442 11 4PX 0.37253 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.38241 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 1.00268 0.45008 0.74931 14 5XX 0.00000 0.00000 -0.02963 -0.06075 -0.06395 15 5YY 0.00000 0.00000 -0.04194 -0.06915 -0.08332 16 5ZZ 0.00000 0.00000 0.09135 0.29530 0.13139 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.02693 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.02708 0.00000 0.00000 0.00000 20 2 S 1S 0.00000 0.00000 0.02423 0.03554 -0.03282 21 2S 0.00000 0.00000 -0.11570 -0.02697 0.07544 22 2PX 0.20132 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.20020 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.17182 -0.04221 -0.12939 25 3S 0.00000 0.00000 0.26368 0.82745 -0.64534 26 3PX -0.54521 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.53816 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.48691 0.27267 0.56678 29 4S 0.00000 0.00000 0.88923 -0.77820 0.78442 30 4PX -0.37253 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 -0.38241 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 1.00268 -0.45008 -0.74931 33 5XX 0.00000 0.00000 0.02963 -0.06075 -0.06395 34 5YY 0.00000 0.00000 0.04194 -0.06915 -0.08332 35 5ZZ 0.00000 0.00000 -0.09135 0.29530 0.13139 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.02693 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.02708 0.00000 0.00000 0.00000 21 22 23 24 25 (PIU)--V (SGU)--V (PIU)--V (PIG)--V (PIG)--V Eigenvalues -- 0.32398 0.32720 0.34267 0.37359 0.38766 1 1 S 1S 0.00000 0.02602 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02838 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.20231 0.00000 0.20263 4 2PY -0.20334 0.00000 0.00000 0.20478 0.00000 5 2PZ 0.00000 -0.19516 0.00000 0.00000 0.00000 6 3S 0.00000 0.60305 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.82425 0.00000 -0.83653 8 3PY 0.82556 0.00000 0.00000 -0.84093 0.00000 9 3PZ 0.00000 0.75414 0.00000 0.00000 0.00000 10 4S 0.00000 -0.51291 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.76030 0.00000 1.16805 12 4PY -0.75931 0.00000 0.00000 1.16444 0.00000 13 4PZ 0.00000 -0.74361 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.02192 0.00000 0.00000 0.00000 15 5YY 0.00000 -0.01981 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.10153 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.05615 0.00000 0.06368 19 5YZ -0.05977 0.00000 0.00000 0.06472 0.00000 20 2 S 1S 0.00000 -0.02602 0.00000 0.00000 0.00000 21 2S 0.00000 0.02838 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.20231 0.00000 -0.20263 23 2PY -0.20334 0.00000 0.00000 -0.20478 0.00000 24 2PZ 0.00000 -0.19516 0.00000 0.00000 0.00000 25 3S 0.00000 -0.60305 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.82425 0.00000 0.83653 27 3PY 0.82556 0.00000 0.00000 0.84093 0.00000 28 3PZ 0.00000 0.75414 0.00000 0.00000 0.00000 29 4S 0.00000 0.51291 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 -0.76030 0.00000 -1.16805 31 4PY -0.75931 0.00000 0.00000 -1.16444 0.00000 32 4PZ 0.00000 -0.74361 0.00000 0.00000 0.00000 33 5XX 0.00000 0.02192 0.00000 0.00000 0.00000 34 5YY 0.00000 0.01981 0.00000 0.00000 0.00000 35 5ZZ 0.00000 -0.10153 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.05615 0.00000 0.06368 38 5YZ 0.05977 0.00000 0.00000 0.06472 0.00000 26 27 28 29 30 (SGU)--V (PIU)--V (PIU)--V V V Eigenvalues -- 0.47624 0.56898 0.58844 0.70642 0.70692 1 1 S 1S -0.04535 0.00000 0.00000 0.00264 0.00000 2 2S 0.00109 0.00000 0.00000 -0.00137 0.00000 3 2PX 0.00000 0.00000 -0.03831 0.00000 0.00000 4 2PY 0.00000 -0.04110 0.00000 0.00000 0.00000 5 2PZ -0.13068 0.00000 0.00000 0.02472 0.00000 6 3S -1.20506 0.00000 0.00000 0.06759 0.00000 7 3PX 0.00000 0.00000 0.12384 0.00000 0.00000 8 3PY 0.00000 0.13230 0.00000 0.00000 0.00000 9 3PZ 0.51569 0.00000 0.00000 -0.11018 0.00000 10 4S 3.56934 0.00000 0.00000 -0.03388 0.00000 11 4PX 0.00000 0.00000 -0.01021 0.00000 0.00000 12 4PY 0.00000 -0.01208 0.00000 0.00000 0.00000 13 4PZ -2.13898 0.00000 0.00000 0.11195 0.00000 14 5XX -0.02312 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 1.08229 27 3PY 0.00000 0.47922 28 3PZ 0.00000 0.00000 0.61676 29 4S 0.00000 0.00000 0.00000 0.27567 30 4PX 0.39949 0.00000 0.00000 0.00000 0.38171 31 4PY 0.00000 0.14278 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.10394 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 -0.00373 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00418 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 0.10708 32 4PZ 0.00000 0.04891 33 5XX 0.00000 0.00000 0.00259 34 5YY 0.00000 0.00000 0.00062 0.00184 35 5ZZ 0.00000 0.00000 -0.00078 -0.00087 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 0.00571 38 5YZ 0.00000 0.00000 0.00536 Gross orbital populations: 1 1 1 S 1S 1.99865 2 2S 1.98883 3 2PX 1.99293 4 2PY 1.98676 5 2PZ 1.98808 6 3S 1.48474 7 3PX 1.33674 8 3PY 0.66466 9 3PZ 0.87540 10 4S 0.53033 11 4PX 0.65444 12 4PY 0.33640 13 4PZ 0.15576 14 5XX -0.03318 15 5YY -0.00693 16 5ZZ 0.01831 17 5XY 0.00000 18 5XZ 0.01590 19 5YZ 0.01218 20 2 S 1S 1.99865 21 2S 1.98883 22 2PX 1.99293 23 2PY 1.98676 24 2PZ 1.98808 25 3S 1.48474 26 3PX 1.33674 27 3PY 0.66466 28 3PZ 0.87540 29 4S 0.53033 30 4PX 0.65444 31 4PY 0.33640 32 4PZ 0.15576 33 5XX -0.03318 34 5YY -0.00693 35 5ZZ 0.01831 36 5XY 0.00000 37 5XZ 0.01590 38 5YZ 0.01218 Condensed to atoms (all electrons): 1 2 1 S 15.857916 0.142084 2 S 0.142084 15.857916 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): = 163.2541 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= -28.4365 YY= -23.3782 ZZ= -24.7201 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9249 YY= 2.1334 ZZ= 0.7915 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= -39.1581 YYYY= -28.1727 ZZZZ= -163.2311 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2217 XXZZ= -40.0145 YYZZ= -31.2203 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.021197458642D+01 E-N=-2.032725129607D+03 KE= 7.938287977336D+02 Symmetry AG KE= 3.231627789459D+02 Symmetry B1G KE= 6.506904020544D-35 Symmetry B2G KE= 3.912005538943D+01 Symmetry B3G KE= 3.502913080568D+01 Symmetry AU KE= 1.603722902078D-34 Symmetry B1U KE= 3.195445339980D+02 Symmetry B2U KE= 3.846353013112D+01 Symmetry B3U KE= 3.850876846351D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.936631 120.978081 2 (SGG)--O -88.936614 120.980768 3 (SGG)--O -7.997786 18.504160 4 (SGU)--O -7.997692 18.501242 5 (PIU)--O -5.963492 17.520714 6 (PIG)--O -5.963488 17.514565 7 (SGG)--O -5.961349 17.512762 8 (SGU)--O -5.960780 17.503954 9 (PIU)--O -5.949460 17.533202 10 (PIG)--O -5.949453 17.527850 11 (SGG)--O -0.832117 2.413019 12 (SGU)--O -0.615349 2.788989 13 (SGG)--O -0.395161 2.170680 14 (PIU)--O -0.362838 1.711051 15 (PIU)--O -0.349588 1.721183 16 (PIG)--O -0.218423 2.032178 17 (PIG)--V -0.184628 2.010452 18 (SGU)--V -0.013055 2.151381 19 (SGG)--V 0.220288 1.388480 20 (SGG)--V 0.282008 1.840845 21 (PIU)--V 0.323978 2.158672 22 (SGU)--V 0.327205 2.422720 23 (PIU)--V 0.342673 2.141911 24 (PIG)--V 0.373594 2.238269 25 (PIG)--V 0.387663 2.202877 26 (SGU)--V 0.476236 2.300919 27 (PIU)--V 0.568980 2.149924 28 (PIU)--V 0.588444 2.144066 29 V 0.706420 2.251038 30 V 0.706916 2.238160 31 V 0.762418 2.653486 32 (DLTU)--V 0.766460 2.312833 33 (DLTU)--V 0.767784 2.313982 34 (PIG)--V 0.926222 2.533692 35 (PIG)--V 0.947756 2.534074 36 (SGU)--V 1.264669 3.251121 37 (SGG)--V 3.756655 13.090056 38 (SGU)--V 3.922311 13.052208 Total kinetic energy from orbitals= 7.938287977336D+02 Exact polarizability: 15.339 0.000 15.149 0.000 0.000 48.963 Approx polarizability: 19.159 0.000 23.719 0.000 0.000 120.038 ******************************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 -88.22375 2 S 1 S Cor( 2S) 1.99978 -8.54941 3 S 1 S Val( 3S) 1.87029 -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) 1.99999 -5.94861 7 S 1 px Val( 3p) 1.98726 -0.27998 8 S 1 px Ryd( 4p) 0.00681 0.36607 9 S 1 py Cor( 2p) 1.99995 -5.96254 10 S 1 py Val( 3p) 0.99418 -0.26906 11 S 1 py Ryd( 4p) 0.00001 0.34960 12 S 1 pz Cor( 2p) 1.99989 -5.95886 13 S 1 pz Val( 3p) 1.10354 -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) 0.00593 0.76233 17 S 1 dyz Ryd( 3d) 0.00586 0.74117 18 S 1 dx2y2 Ryd( 3d) 0.00024 0.73793 19 S 1 dz2 Ryd( 3d) 0.00877 0.95401 20 S 2 S Cor( 1S) 2.00000 -88.22375 21 S 2 S Cor( 2S) 1.99978 -8.54941 22 S 2 S Val( 3S) 1.87029 -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) 1.99999 -5.94861 26 S 2 px Val( 3p) 1.98726 -0.27998 27 S 2 px Ryd( 4p) 0.00681 0.36607 28 S 2 py Cor( 2p) 1.99995 -5.96254 29 S 2 py Val( 3p) 0.99418 -0.26906 30 S 2 py Ryd( 4p) 0.00001 0.34960 31 S 2 pz Cor( 2p) 1.99989 -5.95886 32 S 2 pz Val( 3p) 1.10354 -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) 0.00593 0.76233 36 S 2 dyz Ryd( 3d) 0.00586 0.74117 37 S 2 dx2y2 Ryd( 3d) 0.00024 0.73793 38 S 2 dz2 Ryd( 3d) 0.00877 0.95401 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- S 1 0.00000 9.99962 5.95527 0.04511 16.00000 S 2 0.00000 9.99962 5.95527 0.04511 16.00000 ======================================================================= * Total * 0.00000 19.99923 11.91055 0.09022 32.00000 Natural Population -------------------------------------------------------- Core 19.99923 ( 99.9962% of 20) Valence 11.91055 ( 99.2546% of 12) Natural Minimal Basis 31.90978 ( 99.7181% of 32) Natural Rydberg Basis 0.09022 ( 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 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0765 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 0.0000 0.0000 0.0000 0.9971 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0765 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 0.9213 -0.0848 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 -0.9213 0.0848 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. (1.99999) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99995) 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 0.0000 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. (1.99999) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99995) 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 0.0000 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( 12.74%)d 0.00( 0.02%) 0.0000 0.0000 0.9338 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 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0163 0.0000 0.0000 0.0000 15. (1.99971) LP ( 1) S 2 s( 87.24%)p 0.15( 12.74%)d 0.00( 0.02%) 0.0000 0.0000 0.9338 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 0.0001 0.9991 0.0402 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0163 0.0000 0.0000 0.0000 17. (0.00900) 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 -0.0128 0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 0.0000 18. (0.00047) RY*( 2) S 1 s( 33.90%)p 1.90( 64.47%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5808 -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%)d22.25( 95.23%) 20. (0.00000) RY*( 4) S 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 21. (0.00000) RY*( 5) S 1 s( 61.23%)p 0.60( 36.62%)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( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 24. (0.00000) RY*( 8) S 1 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 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( 60.08%)d 0.66( 39.92%) 27. (0.00900) 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 0.0128 -0.6319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.0000 0.0000 0.0000 28. (0.00047) RY*( 2) S 2 s( 33.90%)p 1.90( 64.47%)d 0.05( 1.63%) 0.0000 0.0000 0.0330 0.5808 -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%)d22.25( 95.23%) 30. (0.00000) RY*( 4) S 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 31. (0.00000) RY*( 5) S 2 s( 61.23%)p 0.60( 36.62%)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( 99.79%)p 0.00( 0.04%)d 0.00( 0.17%) 34. (0.00000) RY*( 8) S 2 s( 0.00%)p 1.00( 0.59%)d99.99( 99.41%) 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( 60.08%)d 0.66( 39.92%) 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 0.9213 -0.0848 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 -0.9213 0.0848 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 90.0 90.0 90.0 90.0 90.0 14. LP ( 2) S 1 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 2) S 2 -- -- 90.0 0.0 -- -- -- -- 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 -0.66848 3. CR ( 1) S 1 2.00000 -88.22375 4. CR ( 2) S 1 1.99978 -8.54950 28(v) 5. CR ( 3) S 1 1.99999 -5.94861 6. CR ( 4) S 1 1.99995 -5.96254 7. CR ( 5) S 1 1.99989 -5.95886 8. CR ( 1) S 2 2.00000 -88.22375 9. CR ( 2) S 2 1.99978 -8.54950 18(v) 10. CR ( 3) S 2 1.99999 -5.94861 11. CR ( 4) S 2 1.99995 -5.96254 12. CR ( 5) S 2 1.99989 -5.95886 13. LP ( 1) S 1 1.99971 -0.74872 28(v) 14. LP ( 2) S 1 1.99101 -0.28099 27(v) 15. LP ( 1) S 2 1.99971 -0.74872 18(v) 16. LP ( 2) S 2 1.99101 -0.28099 17(v) 17. RY*( 1) S 1 0.00900 0.56937 18. RY*( 2) S 1 0.00047 0.35456 19. RY*( 3) S 1 0.00009 0.97936 20. RY*( 4) S 1 0.00000 0.34972 21. RY*( 5) S 1 0.00000 0.33433 22. RY*( 6) S 1 0.00000 0.73669 23. RY*( 7) S 1 0.00000 3.77256 24. RY*( 8) S 1 0.00000 0.73798 25. RY*( 9) S 1 0.00000 0.73711 26. RY*( 10) S 1 0.00000 0.56004 27. RY*( 1) S 2 0.00900 0.56937 28. RY*( 2) S 2 0.00047 0.35456 29. RY*( 3) S 2 0.00009 0.97936 30. RY*( 4) S 2 0.00000 0.34972 31. RY*( 5) S 2 0.00000 0.33433 32. RY*( 6) S 2 0.00000 0.73669 33. RY*( 7) S 2 0.00000 3.77256 34. RY*( 8) S 2 0.00000 0.73798 35. RY*( 9) S 2 0.00000 0.73711 36. RY*( 10) S 2 0.00000 0.56004 37. BD*( 1) S 1 - S 2 0.00008 -0.16753 38. BD*( 2) S 1 - S 2 0.00011 0.11378 ------------------------------- 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 --- -1.7292 -0.0042 -0.0038 -0.0020 2.2606 697.0296 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 -- 697.0296 Red. masses -- 31.9721 Frc consts -- 9.1522 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 212.51928 212.51928 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) 0.40756 Rotational constant (GHZ): 8.492129 Zero-point vibrational energy 4169.2 (Joules/Mol) 0.99645 (Kcal/Mol) Vibrational temperatures: 1002.87 (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= -0.019895 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 0.141666D+10 9.151264 21.071565 Total V=0 0.761499D+10 9.881669 22.753384 Vib (Bot) 0.192705D+00 -0.715108 -1.646597 Vib (V=0) 0.103585D+01 0.015297 0.035222 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.200982D+08 7.303156 16.816139 Rotational 0.365777D+03 2.563216 5.902023 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006450 0.000000000 0.000000000 2 16 -0.000006450 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006450 RMS 0.000003724 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006450 RMS 0.000006450 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 0.29392 ITU= 0 Eigenvalues --- 0.29392 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.64610 0.00001 0.00000 0.00002 0.00002 3.64612 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-7.077694D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9294 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-118|Freq|RB3LYP|6-31G(d,p)|S2|SJS2117|15-Ma r-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d,p) Freq||S2 Optimisation||0,1|S,0.3855144803,-0.91331268,0.|S,-1.54 39194403,-0.91331268,0.||Version=EM64W-G09RevD.01|HF=-796.3259978|RMSD =2.974e-010|RMSF=3.724e-006|ZeroPoint=0.001588|Thermal=0.0040623|Dipol e=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0. ,0.,0.|Polar=48.9629646,0.,15.1490845,0.,0.,15.3390547|PG=D*H [C*(S1.S 1)]|NImag=0||0.29392377,0.,-0.00000181,0.,0.,0.00000309,-0.29392377,0. ,0.,0.29392377,0.,0.00000181,0.,0.,-0.00000181,0.,0.,-0.00000309,0.,0. ,0.00000309||-0.00000645,0.,0.,0.00000645,0.,0.|||@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 15 09:07:19 2018.