Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324056/Gau-29122.inp" -scrdir="/scratch/webmo-13362/324056/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29123. 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: EM64L-G09RevD.01 24-Apr-2013 19-Jan-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; -- S2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 3 S S 1 B1 Variables: B1 1.92745 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 16 0 0.000000 0.000000 1.927452 --------------------------------------------------------------------- Stoichiometry S2(3) 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 0.963726 2 16 0 0.000000 0.000000 -0.963726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 8.5096024 8.5096024 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 38 basis functions, 104 primitive gaussians, 38 cartesian basis functions 17 alpha electrons 15 beta electrons nuclear repulsion energy 70.2841707078 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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 3-SGG. Initial guess = 0.0000 = 0.0000 = 1.0000 = 2.0000 S= 1.0000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1162567. 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(UB3LYP) = -796.362865810 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0031 = 0.0000 = 0.0000 = 1.0000 = 2.0048 S= 1.0016 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0048, after 2.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Beta Orbitals: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) Virtual (PIG) (PIG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTG) (DLTG) (SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 3-SGG. Alpha occ. eigenvalues -- -88.93388 -88.93387 -7.99600 -7.99591 -5.95825 Alpha occ. eigenvalues -- -5.95768 -5.95750 -5.95750 -5.95750 -5.95750 Alpha occ. eigenvalues -- -0.84501 -0.63983 -0.40426 -0.38041 -0.38041 Alpha occ. eigenvalues -- -0.25299 -0.25299 Alpha virt. eigenvalues -- -0.01979 0.21819 0.27636 0.32299 0.32489 Alpha virt. eigenvalues -- 0.32489 0.37004 0.37004 0.47036 0.56417 Alpha virt. eigenvalues -- 0.56417 0.68171 0.68173 0.73974 0.73977 Alpha virt. eigenvalues -- 0.75253 0.92436 0.92436 1.25809 3.75061 Alpha virt. eigenvalues -- 3.91670 Beta occ. eigenvalues -- -88.92778 -88.92776 -7.99012 -7.99001 -5.95499 Beta occ. eigenvalues -- -5.95441 -5.94575 -5.94575 -5.94574 -5.94574 Beta occ. eigenvalues -- -0.81535 -0.58531 -0.38130 -0.32858 -0.32858 Beta virt. eigenvalues -- -0.14576 -0.14576 -0.00104 0.22445 0.29044 Beta virt. eigenvalues -- 0.33502 0.34475 0.34475 0.39485 0.39485 Beta virt. eigenvalues -- 0.48632 0.59773 0.59773 0.73861 0.73863 Beta virt. eigenvalues -- 0.77499 0.80049 0.80051 0.95658 0.95658 Beta virt. eigenvalues -- 1.27943 3.76930 3.93513 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -88.93388 -88.93387 -7.99600 -7.99591 -5.95825 1 1 S 1S 0.70435 0.70436 -0.19784 -0.19780 -0.00140 2 2S 0.01052 0.01053 0.72260 0.72277 0.00520 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 -0.00005 -0.00469 -0.00439 0.70067 6 3S -0.01730 -0.01689 0.05502 0.05591 -0.00133 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00022 -0.00006 -0.00012 -0.00191 0.02054 10 4S 0.00292 0.00182 -0.00939 -0.01840 -0.00091 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00056 -0.00003 0.00044 0.00517 -0.00635 14 5XX 0.00602 0.00599 -0.01250 -0.01223 0.00041 15 5YY 0.00602 0.00599 -0.01250 -0.01223 0.00041 16 5ZZ 0.00598 0.00602 -0.01307 -0.01136 0.00077 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 S 1S -0.70435 0.70436 -0.19784 0.19780 -0.00140 21 2S -0.01052 0.01053 0.72260 -0.72277 0.00520 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ -0.00006 0.00005 0.00469 -0.00439 -0.70067 25 3S 0.01730 -0.01689 0.05502 -0.05591 -0.00133 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00022 0.00006 0.00012 -0.00191 -0.02054 29 4S -0.00292 0.00182 -0.00939 0.01840 -0.00091 30 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4PZ -0.00056 0.00003 -0.00044 0.00517 0.00635 33 5XX -0.00602 0.00599 -0.01250 0.01223 0.00041 34 5YY -0.00602 0.00599 -0.01250 0.01223 0.00041 35 5ZZ -0.00598 0.00602 -0.01307 0.01136 0.00077 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -5.95768 -5.95750 -5.95750 -5.95750 -5.95750 1 1 S 1S -0.00134 0.00000 0.00000 0.00000 0.00000 2 2S 0.00498 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.70095 0.70080 0.00000 4 2PY 0.00000 0.70095 0.00000 0.00000 0.70080 5 2PZ 0.70032 0.00000 0.00000 0.00000 0.00000 6 3S 0.00039 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.02042 0.02113 0.00000 8 3PY 0.00000 0.02042 0.00000 0.00000 0.02113 9 3PZ 0.02368 0.00000 0.00000 0.00000 0.00000 10 4S 0.00302 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00517 -0.00709 0.00000 12 4PY 0.00000 -0.00517 0.00000 0.00000 -0.00709 13 4PZ -0.00739 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00029 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00029 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.00322 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00001 -0.00056 0.00000 19 5YZ 0.00000 -0.00001 0.00000 0.00000 -0.00056 20 2 S 1S 0.00134 0.00000 0.00000 0.00000 0.00000 21 2S -0.00498 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.70095 -0.70080 0.00000 23 2PY 0.00000 0.70095 0.00000 0.00000 -0.70080 24 2PZ 0.70032 0.00000 0.00000 0.00000 0.00000 25 3S -0.00039 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.02042 -0.02113 0.00000 27 3PY 0.00000 0.02042 0.00000 0.00000 -0.02113 28 3PZ 0.02368 0.00000 0.00000 0.00000 0.00000 29 4S -0.00302 0.00000 0.00000 0.00000 0.00000 30 4PX 0.00000 0.00000 -0.00517 0.00709 0.00000 31 4PY 0.00000 -0.00517 0.00000 0.00000 0.00709 32 4PZ -0.00739 0.00000 0.00000 0.00000 0.00000 33 5XX -0.00029 0.00000 0.00000 0.00000 0.00000 34 5YY -0.00029 0.00000 0.00000 0.00000 0.00000 35 5ZZ 0.00322 0.00000 0.00000 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00001 -0.00056 0.00000 38 5YZ 0.00000 0.00001 0.00000 0.00000 -0.00056 11 12 13 14 15 (SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O Eigenvalues -- -0.84501 -0.63983 -0.40426 -0.38041 -0.38041 1 1 S 1S 0.05422 0.05848 0.01688 0.00000 0.00000 2 2S -0.24459 -0.26646 -0.08183 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.19084 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.19084 5 2PZ 0.06519 -0.04465 -0.19983 0.00000 0.00000 6 3S 0.50594 0.57446 0.16558 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.50440 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.50440 9 3PZ -0.15339 0.10505 0.52311 0.00000 0.00000 10 4S 0.13854 0.29813 0.18537 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.21797 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.21797 13 4PZ -0.00387 -0.00643 0.15322 0.00000 0.00000 14 5XX -0.01478 0.00447 0.01927 0.00000 0.00000 15 5YY -0.01478 0.00447 0.01927 0.00000 0.00000 16 5ZZ 0.03316 -0.02514 -0.05927 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.04264 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.04264 20 2 S 1S 0.05422 -0.05848 0.01688 0.00000 0.00000 21 2S -0.24459 0.26646 -0.08183 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.19084 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.19084 24 2PZ -0.06519 -0.04465 0.19983 0.00000 0.00000 25 3S 0.50594 -0.57446 0.16558 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.50440 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.50440 28 3PZ 0.15339 0.10505 -0.52311 0.00000 0.00000 29 4S 0.13854 -0.29813 0.18537 0.00000 0.00000 30 4PX 0.00000 0.00000 0.00000 0.21797 0.00000 31 4PY 0.00000 0.00000 0.00000 0.00000 0.21797 32 4PZ 0.00387 -0.00643 -0.15322 0.00000 0.00000 33 5XX -0.01478 -0.00447 0.01927 0.00000 0.00000 34 5YY -0.01478 -0.00447 0.01927 0.00000 0.00000 35 5ZZ 0.03316 0.02514 -0.05927 0.00000 0.00000 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.04264 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.04264 16 17 18 19 20 (PIG)--O (PIG)--O (SGU)--V (SGG)--V (SGG)--V Eigenvalues 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2.07698 23 2PY 0.00000 0.00000 2.07698 24 2PZ 0.00000 0.00000 0.00000 2.05515 25 3S -0.13578 0.00000 0.00000 0.00000 1.24442 26 3PX 0.00000 -0.07434 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.07434 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.05461 0.00000 29 4S -0.07297 0.00000 0.00000 0.00000 0.44300 30 4PX 0.00000 -0.01225 0.00000 0.00000 0.00000 31 4PY 0.00000 0.00000 -0.01225 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.00000 -0.00577 0.00000 33 5XX -0.00447 0.00000 0.00000 0.00000 -0.01393 34 5YY -0.00447 0.00000 0.00000 0.00000 -0.01393 35 5ZZ -0.00527 0.00000 0.00000 0.00000 -0.00498 36 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 38 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.79251 27 3PY 0.00000 0.79251 28 3PZ 0.00000 0.00000 0.61536 29 4S 0.00000 0.00000 0.00000 0.27781 30 4PX 0.26773 0.00000 0.00000 0.00000 0.23251 31 4PY 0.00000 0.26773 0.00000 0.00000 0.00000 32 4PZ 0.00000 0.00000 0.10460 0.00000 0.00000 33 5XX 0.00000 0.00000 0.00000 0.00028 0.00000 34 5YY 0.00000 0.00000 0.00000 0.00028 0.00000 35 5ZZ 0.00000 0.00000 0.00000 -0.01284 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 0.23251 32 4PZ 0.00000 0.04996 33 5XX 0.00000 0.00000 0.00217 34 5YY 0.00000 0.00000 0.00072 0.00217 35 5ZZ 0.00000 0.00000 -0.00086 -0.00086 0.01107 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 0.00568 38 5YZ 0.00000 0.00000 0.00568 Gross orbital populations: Total Alpha Beta Spin 1 1 S 1S 1.99865 0.99932 0.99933 0.00000 2 2S 1.98877 0.99447 0.99430 0.00017 3 2PX 1.98996 0.99647 0.99349 0.00298 4 2PY 1.98996 0.99647 0.99349 0.00298 5 2PZ 1.98805 0.99401 0.99404 -0.00003 6 3S 1.48092 0.74072 0.74020 0.00052 7 3PX 1.00792 0.68685 0.32107 0.36578 8 3PY 1.00792 0.68685 0.32107 0.36578 9 3PZ 0.87489 0.43775 0.43714 0.00062 10 4S 0.53224 0.26685 0.26538 0.00147 11 4PX 0.48783 0.30916 0.17867 0.13049 12 4PY 0.48783 0.30916 0.17867 0.13049 13 4PZ 0.15767 0.07139 0.08627 -0.01488 14 5XX -0.02009 -0.00451 -0.01558 0.01108 15 5YY -0.02009 -0.00451 -0.01558 0.01108 16 5ZZ 0.01900 0.00449 0.01452 -0.01003 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01429 0.00752 0.00677 0.00075 19 5YZ 0.01429 0.00752 0.00677 0.00075 20 2 S 1S 1.99865 0.99932 0.99933 0.00000 21 2S 1.98877 0.99447 0.99430 0.00017 22 2PX 1.98996 0.99647 0.99349 0.00298 23 2PY 1.98996 0.99647 0.99349 0.00298 24 2PZ 1.98805 0.99401 0.99404 -0.00003 25 3S 1.48092 0.74072 0.74020 0.00052 26 3PX 1.00792 0.68685 0.32107 0.36578 27 3PY 1.00792 0.68685 0.32107 0.36578 28 3PZ 0.87489 0.43775 0.43714 0.00062 29 4S 0.53224 0.26685 0.26538 0.00147 30 4PX 0.48783 0.30916 0.17867 0.13049 31 4PY 0.48783 0.30916 0.17867 0.13049 32 4PZ 0.15767 0.07139 0.08627 -0.01488 33 5XX -0.02009 -0.00451 -0.01558 0.01108 34 5YY -0.02009 -0.00451 -0.01558 0.01108 35 5ZZ 0.01900 0.00449 0.01452 -0.01003 36 5XY 0.00000 0.00000 0.00000 0.00000 37 5XZ 0.01429 0.00752 0.00677 0.00075 38 5YZ 0.01429 0.00752 0.00677 0.00075 Condensed to atoms (all electrons): 1 2 1 S 15.841646 0.158354 2 S 0.158354 15.841646 Atomic-Atomic Spin Densities. 1 2 1 S 1.343743 -0.343743 2 S -0.343743 1.343743 Mulliken charges and spin densities: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Sum of Mulliken charges = 0.00000 2.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 S 0.000000 1.000000 2 S 0.000000 1.000000 Electronic spatial extent (au): = 162.8333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8087 YY= -25.8087 ZZ= -24.6450 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3879 YY= -0.3879 ZZ= 0.7758 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= -33.3470 YYYY= -33.3470 ZZZZ= -162.5540 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.1157 XXZZ= -35.3004 YYZZ= -35.3004 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.028417070777D+01 E-N=-2.033054418715D+03 KE= 7.938960153353D+02 Symmetry AG KE= 3.231497443079D+02 Symmetry B1G KE= 4.967223487492D-35 Symmetry B2G KE= 3.713171084146D+01 Symmetry B3G KE= 3.713171084146D+01 Symmetry AU KE= 1.453114729542D-34 Symmetry B1U KE= 3.195304019140D+02 Symmetry B2U KE= 3.847622371522D+01 Symmetry B3U KE= 3.847622371522D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -88.933883 120.976210 2 (SGG)--O -88.933866 120.978913 3 (SGG)--O -7.995995 18.502554 4 (SGU)--O -7.995914 18.499330 5 (SGG)--O -5.958249 17.511304 6 (SGU)--O -5.957679 17.502169 7 (PIU)--O -5.957505 17.524935 8 (PIU)--O -5.957505 17.524935 9 (PIG)--O -5.957503 17.519182 10 (PIG)--O -5.957503 17.519182 11 (SGG)--O -0.845012 2.427240 12 (SGU)--O -0.639833 2.794147 13 (SGG)--O -0.404258 2.176613 14 (PIU)--O -0.380412 1.771124 15 (PIU)--O -0.380412 1.771124 16 (PIG)--O -0.252991 2.090516 17 (PIG)--O -0.252991 2.090516 18 (SGU)--V -0.019785 2.143979 19 (SGG)--V 0.218192 1.405113 20 (SGG)--V 0.276362 1.808592 21 (SGU)--V 0.322994 2.401559 22 (PIU)--V 0.324891 2.106280 23 (PIU)--V 0.324891 2.106280 24 (PIG)--V 0.370036 2.155009 25 (PIG)--V 0.370036 2.155009 26 (SGU)--V 0.470357 2.318872 27 (PIU)--V 0.564170 2.137109 28 (PIU)--V 0.564170 2.137109 29 (DLTG)--V 0.681707 2.237912 30 (DLTG)--V 0.681730 2.237912 31 (DLTU)--V 0.739745 2.313096 32 (DLTU)--V 0.739768 2.313096 33 (SGG)--V 0.752534 2.655167 34 (PIG)--V 0.924361 2.534232 35 (PIG)--V 0.924361 2.534232 36 (SGU)--V 1.258087 3.263571 37 (SGG)--V 3.750610 13.102363 38 (SGU)--V 3.916700 13.059368 Orbital energies and kinetic energies (beta): 1 2 1 (SGU)--O -88.927776 120.979650 2 (SGG)--O -88.927759 120.982331 3 (SGG)--O -7.990118 18.503655 4 (SGU)--O -7.990009 18.501049 5 (SGG)--O -5.954994 17.512607 6 (SGU)--O -5.954411 17.504218 7 (PIU)--O -5.945753 17.527803 8 (PIU)--O -5.945753 17.527803 9 (PIG)--O -5.945742 17.522013 10 (PIG)--O -5.945742 17.522013 11 (SGG)--O -0.815345 2.396440 12 (SGU)--O -0.585313 2.773630 13 (SGG)--O -0.381304 2.158086 14 (PIU)--O -0.328583 1.652362 15 (PIU)--O -0.328583 1.652362 16 (PIG)--V -0.145763 1.937412 17 (PIG)--V -0.145763 1.937412 18 (SGU)--V -0.001040 2.141072 19 (SGG)--V 0.224447 1.368046 20 (SGG)--V 0.290436 1.884607 21 (SGU)--V 0.335018 2.459928 22 (PIU)--V 0.344750 2.200212 23 (PIU)--V 0.344750 2.200212 24 (PIG)--V 0.394850 2.303099 25 (PIG)--V 0.394850 2.303099 26 (SGU)--V 0.486318 2.295873 27 (PIU)--V 0.597729 2.159070 28 (PIU)--V 0.597729 2.159070 29 (DLTG)--V 0.738606 2.237912 30 (DLTG)--V 0.738625 2.237912 31 (SGG)--V 0.774987 2.678996 32 (DLTU)--V 0.800494 2.313096 33 (DLTU)--V 0.800514 2.313096 34 (PIG)--V 0.956581 2.536416 35 (PIG)--V 0.956581 2.536416 36 (SGU)--V 1.279429 3.255658 37 (SGG)--V 3.769301 13.083090 38 (SGU)--V 3.935130 13.048129 Total kinetic energy from orbitals= 7.938960153353D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 S(33) 0.06587 11.31233 4.03652 3.77339 2 S(33) 0.06587 11.31233 4.03652 3.77339 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.198463 1.198463 -2.396925 2 Atom 1.198463 1.198463 -2.396925 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -2.3969 -98.272 -35.066 -32.780 0.0000 0.0000 1.0000 1 S(33) Bbb 1.1985 49.136 17.533 16.390 1.0000 0.0001 0.0000 Bcc 1.1985 49.136 17.533 16.390 -0.0001 1.0000 0.0000 Baa -2.3969 -98.272 -35.066 -32.780 0.0000 0.0000 1.0000 2 S(33) Bbb 1.1985 49.136 17.533 16.390 1.0000 0.0000 0.0000 Bcc 1.1985 49.136 17.533 16.390 0.0000 1.0000 0.0000 --------------------------------------------------------------------------------- Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324056/Gau-29123.EIn" output file "/scratch/webmo-13362/324056/Gau-29123.EOu" message file "/scratch/webmo-13362/324056/Gau-29123.EMs" fchk file "/scratch/webmo-13362/324056/Gau-29123.EFC" mat. el file "/scratch/webmo-13362/324056/Gau-29123.EUF" Writing Wrt12E file "/scratch/webmo-13362/324056/Gau-29123.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 741 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write BETA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write BETA MO COEFFICIENTS from file 10526 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write BETA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write BETA SCF DENSITY MATRIX from file 10530 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. Write BETA FOCK MATRIX from file 10538 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: S2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Spin ----------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 0.00000 2 S 1 s Cor( 2s) 1.99999 0.00000 3 S 1 s Val( 3s) 1.87132 0.00813 4 S 1 s Ryd( 4s) 0.00961 -0.00009 5 S 1 s Ryd( 5s) 0.00000 0.00000 6 S 1 px Cor( 2p) 2.00000 0.00000 7 S 1 px Val( 3p) 1.49138 0.49847 8 S 1 px Ryd( 4p) 0.00266 0.00224 9 S 1 py Cor( 2p) 2.00000 0.00000 10 S 1 py Val( 3p) 1.49138 0.49847 11 S 1 py Ryd( 4p) 0.00266 0.00224 12 S 1 pz Cor( 2p) 1.99999 0.00000 13 S 1 pz Val( 3p) 1.10151 -0.00838 14 S 1 pz Ryd( 4p) 0.00628 0.00028 15 S 1 dxy Ryd( 3d) 0.00000 0.00000 16 S 1 dxz Ryd( 3d) 0.00596 -0.00071 17 S 1 dyz Ryd( 3d) 0.00596 -0.00071 18 S 1 dx2y2 Ryd( 3d) 0.00000 0.00000 19 S 1 dz2 Ryd( 3d) 0.01129 0.00006 20 S 2 s Cor( 1s) 2.00000 0.00000 21 S 2 s Cor( 2s) 1.99999 0.00000 22 S 2 s Val( 3s) 1.87132 0.00813 23 S 2 s Ryd( 4s) 0.00961 -0.00009 24 S 2 s Ryd( 5s) 0.00000 0.00000 25 S 2 px Cor( 2p) 2.00000 0.00000 26 S 2 px Val( 3p) 1.49138 0.49847 27 S 2 px Ryd( 4p) 0.00266 0.00224 28 S 2 py Cor( 2p) 2.00000 0.00000 29 S 2 py Val( 3p) 1.49138 0.49847 30 S 2 py Ryd( 4p) 0.00266 0.00224 31 S 2 pz Cor( 2p) 1.99999 0.00000 32 S 2 pz Val( 3p) 1.10151 -0.00838 33 S 2 pz Ryd( 4p) 0.00628 0.00028 34 S 2 dxy Ryd( 3d) 0.00000 0.00000 35 S 2 dxz Ryd( 3d) 0.00596 -0.00071 36 S 2 dyz Ryd( 3d) 0.00596 -0.00071 37 S 2 dx2y2 Ryd( 3d) 0.00000 0.00000 38 S 2 dz2 Ryd( 3d) 0.01129 0.00006 Summary of Natural Population Analysis: Natural Population Natural Natural --------------------------------------------- Spin Atom No Charge Core Valence Rydberg Total Density ------------------------------------------------------------------------------- S 1 0.00000 9.99997 5.95560 0.04442 16.00000 1.00000 S 2 0.00000 9.99997 5.95560 0.04442 16.00000 1.00000 =============================================================================== * Total * 0.00000 19.99995 11.91120 0.08885 32.00000 2.00000 Natural Population --------------------------------------------------------- Core 19.99995 ( 99.9997% of 20) Valence 11.91120 ( 99.2600% of 12) Natural Minimal Basis 31.91115 ( 99.7224% of 32) Natural Rydberg Basis 0.08885 ( 0.2776% 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) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 1.00000 -88.19618 2 S 1 s Cor( 2s) 1.00000 -8.73292 3 S 1 s Val( 3s) 0.93972 -0.67006 4 S 1 s Ryd( 4s) 0.00476 0.37434 5 S 1 s Ryd( 5s) 0.00000 3.80908 6 S 1 px Cor( 2p) 1.00000 -5.95749 7 S 1 px Val( 3p) 0.99493 -0.31270 8 S 1 px Ryd( 4p) 0.00245 0.35005 9 S 1 py Cor( 2p) 1.00000 -5.95749 10 S 1 py Val( 3p) 0.99493 -0.31270 11 S 1 py Ryd( 4p) 0.00245 0.35005 12 S 1 pz Cor( 2p) 0.99999 -5.95800 13 S 1 pz Val( 3p) 0.54657 -0.24602 14 S 1 pz Ryd( 4p) 0.00328 0.34946 15 S 1 dxy Ryd( 3d) 0.00000 0.71073 16 S 1 dxz Ryd( 3d) 0.00263 0.73766 17 S 1 dyz Ryd( 3d) 0.00263 0.73766 18 S 1 dx2y2 Ryd( 3d) 0.00000 0.71075 19 S 1 dz2 Ryd( 3d) 0.00567 0.91099 20 S 2 s Cor( 1s) 1.00000 -88.19618 21 S 2 s Cor( 2s) 1.00000 -8.73292 22 S 2 s Val( 3s) 0.93972 -0.67006 23 S 2 s Ryd( 4s) 0.00476 0.37434 24 S 2 s Ryd( 5s) 0.00000 3.80908 25 S 2 px Cor( 2p) 1.00000 -5.95749 26 S 2 px Val( 3p) 0.99493 -0.31270 27 S 2 px Ryd( 4p) 0.00245 0.35005 28 S 2 py Cor( 2p) 1.00000 -5.95749 29 S 2 py Val( 3p) 0.99493 -0.31270 30 S 2 py Ryd( 4p) 0.00245 0.35005 31 S 2 pz Cor( 2p) 0.99999 -5.95800 32 S 2 pz Val( 3p) 0.54657 -0.24602 33 S 2 pz Ryd( 4p) 0.00328 0.34946 34 S 2 dxy Ryd( 3d) 0.00000 0.71073 35 S 2 dxz Ryd( 3d) 0.00263 0.73766 36 S 2 dyz Ryd( 3d) 0.00263 0.73766 37 S 2 dx2y2 Ryd( 3d) 0.00000 0.71075 38 S 2 dz2 Ryd( 3d) 0.00567 0.91099 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 -0.50000 4.99999 3.47614 0.02387 8.50000 S 2 -0.50000 4.99999 3.47614 0.02387 8.50000 ==================================================================== * Total * -1.00000 9.99998 6.95229 0.04773 17.00000 Natural Population --------------------------------------------------------- Core 9.99998 ( 99.9998% of 10) Valence 6.95229 ( 99.3184% of 7) Natural Minimal Basis 16.95227 ( 99.7192% of 17) Natural Rydberg Basis 0.04773 ( 0.2808% of 17) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 0.94)3p( 2.54)3d( 0.01)4p( 0.01) S 2 [core]3s( 0.94)3p( 2.54)3d( 0.01)4p( 0.01) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 16.98319 0.01681 10 1 0 6 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99998 (100.000% of 10) Valence Lewis 6.98321 ( 99.760% of 7) ================== ============================= Total Lewis 16.98319 ( 99.901% of 17) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 17) Rydberg non-Lewis 0.01681 ( 0.099% of 17) ================== ============================= Total non-Lewis 0.01681 ( 0.099% of 17) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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 2. (1.00000) 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 3. (1.00000) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) 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 5. (0.99999) 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 6. (1.00000) 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 7. (1.00000) 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 8. (1.00000) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.00000) 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 10. (0.99999) 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 11. (0.99993) LP ( 1) S 1 s( 88.07%)p 0.13( 11.88%)d 0.00( 0.05%) 0.0000 0.0000 0.9383 0.0163 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3445 -0.0086 0.0000 0.0000 0.0000 0.0000 -0.0222 12. (0.99584) LP ( 2) S 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 0.0000 0.0000 0.0000 13. (0.99584) LP ( 3) S 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0131 0.0000 0.0000 14. (0.99993) LP ( 1) S 2 s( 88.07%)p 0.13( 11.88%)d 0.00( 0.05%) 0.0000 0.0000 0.9383 0.0163 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3445 0.0086 0.0000 0.0000 0.0000 0.0000 -0.0222 15. (0.99584) LP ( 2) S 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.0000 0.0000 0.0000 16. (0.99584) LP ( 3) S 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0131 0.0000 0.0000 17. (1.00000) BD ( 1) S 1- S 2 ( 50.00%) 0.7071* S 1 s( 12.76%)p 6.76( 86.21%)d 0.08( 1.03%) 0.0000 0.0000 0.3444 -0.0947 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9251 0.0794 0.0000 0.0000 0.0000 0.0000 0.1017 ( 50.00%) 0.7071* S 2 s( 12.76%)p 6.76( 86.21%)d 0.08( 1.03%) 0.0000 0.0000 0.3444 -0.0947 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9251 -0.0794 0.0000 0.0000 0.0000 0.0000 0.1017 ---------------- non-Lewis ---------------------------------------------------- 18. (0.00000) BD*( 1) S 1- S 2 ( 50.00%) 0.7071* S 1 s( 12.76%)p 6.76( 86.21%)d 0.08( 1.03%) ( 50.00%) -0.7071* S 2 s( 12.76%)p 6.76( 86.21%)d 0.08( 1.03%) 19. (0.00416) RY ( 1) S 1 s( 0.00%)p 1.00( 41.02%)d 1.44( 58.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.6404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7680 0.0000 0.0000 0.0000 20. (0.00416) RY ( 2) S 1 s( 0.00%)p 1.00( 41.02%)d 1.44( 58.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0074 0.6404 0.0000 0.0000 0.0000 0.0000 0.0000 0.7680 0.0000 0.0000 21. (0.00007) RY ( 3) S 1 s( 23.28%)p 2.98( 69.41%)d 0.31( 7.31%) 22. (0.00001) RY ( 4) S 1 s( 12.39%)p 0.21( 2.55%)d 6.86( 85.06%) 23. (0.00000) RY ( 5) S 1 s( 0.00%)p 1.00( 59.00%)d 0.69( 41.00%) 24. (0.00000) RY ( 6) S 1 s( 64.03%)p 0.47( 29.80%)d 0.10( 6.17%) 25. (0.00000) RY ( 7) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY ( 8) S 1 s( 99.46%)p 0.00( 0.16%)d 0.00( 0.39%) 27. (0.00000) RY ( 9) S 1 s( 0.00%)p 1.00( 59.00%)d 0.69( 41.00%) 28. (0.00000) RY (10) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00416) RY ( 1) S 2 s( 0.00%)p 1.00( 41.02%)d 1.44( 58.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 -0.6404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7680 0.0000 0.0000 0.0000 30. (0.00416) RY ( 2) S 2 s( 0.00%)p 1.00( 41.02%)d 1.44( 58.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0074 -0.6404 0.0000 0.0000 0.0000 0.0000 0.0000 0.7680 0.0000 0.0000 31. (0.00007) RY ( 3) S 2 s( 23.28%)p 2.98( 69.41%)d 0.31( 7.31%) 32. (0.00001) RY ( 4) S 2 s( 12.39%)p 0.21( 2.55%)d 6.86( 85.06%) 33. (0.00000) RY ( 5) S 2 s( 0.00%)p 1.00( 59.00%)d 0.69( 41.00%) 34. (0.00000) RY ( 6) S 2 s( 64.03%)p 0.47( 29.80%)d 0.10( 6.17%) 35. (0.00000) RY ( 7) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY ( 8) S 2 s( 99.46%)p 0.00( 0.16%)d 0.00( 0.39%) 37. (0.00000) RY ( 9) S 2 s( 0.00%)p 1.00( 59.00%)d 0.69( 41.00%) 38. (0.00000) RY (10) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 12. LP ( 2) S 1 -- -- 91.7 180.0 -- -- -- -- 13. LP ( 3) S 1 -- -- 91.7 90.0 -- -- -- -- 15. LP ( 2) S 2 -- -- 88.3 180.0 -- -- -- -- 16. LP ( 3) S 2 -- -- 88.3 90.0 -- -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 12. LP ( 2) S 1 29. RY ( 1) S 2 2.25 0.85 0.055 13. LP ( 3) S 1 30. RY ( 2) S 2 2.25 0.85 0.055 15. LP ( 2) S 2 19. RY ( 1) S 1 2.25 0.85 0.055 16. LP ( 3) S 2 20. RY ( 2) S 1 2.25 0.85 0.055 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (S2) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 1.00000 -88.19618 2. CR ( 2) S 1 1.00000 -8.73292 3. CR ( 3) S 1 1.00000 -5.95749 4. CR ( 4) S 1 1.00000 -5.95749 5. CR ( 5) S 1 0.99999 -5.95800 6. CR ( 1) S 2 1.00000 -88.19618 7. CR ( 2) S 2 1.00000 -8.73292 8. CR ( 3) S 2 1.00000 -5.95749 9. CR ( 4) S 2 1.00000 -5.95749 10. CR ( 5) S 2 0.99999 -5.95800 11. LP ( 1) S 1 0.99993 -0.64433 12. LP ( 2) S 1 0.99584 -0.31313 29(v) 13. LP ( 3) S 1 0.99584 -0.31313 30(v) 14. LP ( 1) S 2 0.99993 -0.64433 15. LP ( 2) S 2 0.99584 -0.31313 19(v) 16. LP ( 3) S 2 0.99584 -0.31313 20(v) 17. BD ( 1) S 1- S 2 1.00000 -0.60152 ------ non-Lewis ---------------------------------- 18. BD*( 1) S 1- S 2 0.00000 0.10533 19. RY ( 1) S 1 0.00416 0.53887 20. RY ( 2) S 1 0.00416 0.53887 21. RY ( 3) S 1 0.00007 0.53768 22. RY ( 4) S 1 0.00001 0.74199 23. RY ( 5) S 1 0.00000 0.54927 24. RY ( 6) S 1 0.00000 0.40232 25. RY ( 7) S 1 0.00000 0.71073 26. RY ( 8) S 1 0.00000 3.73820 27. RY ( 9) S 1 0.00000 0.54927 28. RY (10) S 1 0.00000 0.71075 29. RY ( 1) S 2 0.00416 0.53887 30. RY ( 2) S 2 0.00416 0.53887 31. RY ( 3) S 2 0.00007 0.53768 32. RY ( 4) S 2 0.00001 0.74199 33. RY ( 5) S 2 0.00000 0.54927 34. RY ( 6) S 2 0.00000 0.40232 35. RY ( 7) S 2 0.00000 0.71073 36. RY ( 8) S 2 0.00000 3.73820 37. RY ( 9) S 2 0.00000 0.54927 38. RY (10) S 2 0.00000 0.71075 ------------------------------- Total Lewis 16.98319 ( 99.9011%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.01681 ( 0.0989%) ------------------------------- Total unit 1 17.00000 (100.0000%) Charge unit 1 -1.00000 NATURAL RESONANCE THEORY ANALYSIS, alpha spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 648510 words of 99983586 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.01681, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.01681 0.00191 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. S 3 1 2. S 1 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. S t 1.5000 0.5000 c --- 0.5000 i --- 0.0000 2. S t 0.5000 1.5000 c 0.5000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 0.5000 0.5000 0.0000 2. S 0.5000 0.5000 0.0000 $NRTSTRA STR ! Wgt =100.00% LONE 1 3 2 3 END BOND S 1 2 END END $END *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 1.00000 -88.18965 2 S 1 s Cor( 2s) 1.00000 -8.72738 3 S 1 s Val( 3s) 0.93160 -0.62007 4 S 1 s Ryd( 4s) 0.00485 0.39152 5 S 1 s Ryd( 5s) 0.00000 3.82762 6 S 1 px Cor( 2p) 1.00000 -5.94574 7 S 1 px Val( 3p) 0.49646 -0.23007 8 S 1 px Ryd( 4p) 0.00021 0.37096 9 S 1 py Cor( 2p) 1.00000 -5.94574 10 S 1 py Val( 3p) 0.49646 -0.23007 11 S 1 py Ryd( 4p) 0.00021 0.37096 12 S 1 pz Cor( 2p) 0.99999 -5.95474 13 S 1 pz Val( 3p) 0.55495 -0.23230 14 S 1 pz Ryd( 4p) 0.00300 0.35376 15 S 1 dxy Ryd( 3d) 0.00000 0.76955 16 S 1 dxz Ryd( 3d) 0.00334 0.76888 17 S 1 dyz Ryd( 3d) 0.00334 0.76888 18 S 1 dx2y2 Ryd( 3d) 0.00000 0.76957 19 S 1 dz2 Ryd( 3d) 0.00562 0.93474 20 S 2 s Cor( 1s) 1.00000 -88.18965 21 S 2 s Cor( 2s) 1.00000 -8.72738 22 S 2 s Val( 3s) 0.93160 -0.62007 23 S 2 s Ryd( 4s) 0.00485 0.39152 24 S 2 s Ryd( 5s) 0.00000 3.82762 25 S 2 px Cor( 2p) 1.00000 -5.94574 26 S 2 px Val( 3p) 0.49646 -0.23007 27 S 2 px Ryd( 4p) 0.00021 0.37096 28 S 2 py Cor( 2p) 1.00000 -5.94574 29 S 2 py Val( 3p) 0.49646 -0.23007 30 S 2 py Ryd( 4p) 0.00021 0.37096 31 S 2 pz Cor( 2p) 0.99999 -5.95474 32 S 2 pz Val( 3p) 0.55495 -0.23230 33 S 2 pz Ryd( 4p) 0.00300 0.35376 34 S 2 dxy Ryd( 3d) 0.00000 0.76955 35 S 2 dxz Ryd( 3d) 0.00334 0.76888 36 S 2 dyz Ryd( 3d) 0.00334 0.76888 37 S 2 dx2y2 Ryd( 3d) 0.00000 0.76957 38 S 2 dz2 Ryd( 3d) 0.00562 0.93474 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 0.50000 4.99999 2.47946 0.02056 7.50000 S 2 0.50000 4.99999 2.47946 0.02056 7.50000 ==================================================================== * Total * 1.00000 9.99997 4.95892 0.04111 15.00000 Natural Population --------------------------------------------------------- Core 9.99997 ( 99.9997% of 10) Valence 4.95892 ( 99.1783% of 5) Natural Minimal Basis 14.95889 ( 99.7259% of 15) Natural Rydberg Basis 0.04111 ( 0.2741% of 15) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 0.93)3p( 1.55)3d( 0.01) S 2 [core]3s( 0.93)3p( 1.55)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 0.95 14.99953 0.00047 10 3 0 2 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 9.99997 (100.000% of 10) Valence Lewis 4.99956 ( 99.991% of 5) ================== ============================= Total Lewis 14.99953 ( 99.997% of 15) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 15) Rydberg non-Lewis 0.00046 ( 0.003% of 15) ================== ============================= Total non-Lewis 0.00047 ( 0.003% of 15) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.00000) 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 2. (1.00000) 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 3. (1.00000) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.00000) 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 5. (0.99999) 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 6. (1.00000) 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 7. (1.00000) 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 8. (1.00000) CR ( 3) S 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.00000) 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 10. (0.99999) 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 11. (0.99978) LP ( 1) S 1 s( 86.63%)p 0.15( 13.37%)d 0.00( 0.00%) 0.0000 0.0000 0.9305 0.0193 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3657 0.0003 0.0000 0.0000 0.0000 0.0000 -0.0033 12. (0.99978) LP ( 1) S 2 s( 86.63%)p 0.15( 13.37%)d 0.00( 0.00%) 0.0000 0.0000 0.9305 0.0193 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3657 -0.0003 0.0000 0.0000 0.0000 0.0000 -0.0033 13. (1.00000) BD ( 1) S 1- S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0817 0.0000 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0817 0.0000 0.0000 0.0000 14. (1.00000) BD ( 2) S 1- S 2 ( 50.00%) 0.7071* S 1 s( 14.04%)p 6.04( 84.84%)d 0.08( 1.12%) 0.0000 0.0000 0.3630 -0.0932 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9179 0.0765 0.0000 0.0000 0.0000 0.0000 0.1057 ( 50.00%) 0.7071* S 2 s( 14.04%)p 6.04( 84.84%)d 0.08( 1.12%) 0.0000 0.0000 0.3630 -0.0932 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9179 -0.0765 0.0000 0.0000 0.0000 0.0000 0.1057 15. (1.00000) BD ( 3) S 1- S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0817 0.0000 0.0000 ( 50.00%) 0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9964 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0817 0.0000 0.0000 ---------------- non-Lewis ---------------------------------------------------- 16. (0.00000) BD*( 1) S 1- S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 17. (0.00000) BD*( 2) S 1- S 2 ( 50.00%) 0.7071* S 1 s( 14.04%)p 6.04( 84.84%)d 0.08( 1.12%) ( 50.00%) -0.7071* S 2 s( 14.04%)p 6.04( 84.84%)d 0.08( 1.12%) 18. (0.00000) BD*( 3) S 1- S 2 ( 50.00%) 0.7071* S 1 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) ( 50.00%) -0.7071* S 2 s( 0.00%)p 1.00( 99.33%)d 0.01( 0.67%) 19. (0.00022) RY ( 1) S 1 s( 61.46%)p 0.55( 33.71%)d 0.08( 4.82%) 0.0000 0.0000 0.0215 0.7837 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0935 -0.5730 0.0000 0.0000 0.0000 0.0000 0.2197 20. (0.00001) RY ( 2) S 1 s( 2.60%)p 1.48( 3.86%)d35.99( 93.54%) 21. (0.00000) RY ( 3) S 1 s( 93.17%)p 0.07( 6.35%)d 0.01( 0.48%) 22. (0.00000) RY ( 4) S 1 s( 0.00%)p 1.00( 72.32%)d 0.38( 27.68%) 23. (0.00000) RY ( 5) S 1 s( 0.00%)p 1.00( 72.32%)d 0.38( 27.68%) 24. (0.00000) RY ( 6) S 1 s( 42.10%)p 1.37( 57.87%)d 0.00( 0.03%) 25. (0.00000) RY ( 7) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY ( 8) S 1 s( 0.00%)p 1.00( 28.34%)d 2.53( 71.66%) 27. (0.00000) RY ( 9) S 1 s( 0.00%)p 1.00( 28.34%)d 2.53( 71.66%) 28. (0.00000) RY (10) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 29. (0.00022) RY ( 1) S 2 s( 61.46%)p 0.55( 33.71%)d 0.08( 4.82%) 0.0000 0.0000 0.0215 0.7837 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0935 0.5730 0.0000 0.0000 0.0000 0.0000 0.2197 30. (0.00001) RY ( 2) S 2 s( 2.60%)p 1.48( 3.86%)d35.99( 93.54%) 31. (0.00000) RY ( 3) S 2 s( 93.17%)p 0.07( 6.35%)d 0.01( 0.48%) 32. (0.00000) RY ( 4) S 2 s( 0.00%)p 1.00( 72.32%)d 0.38( 27.68%) 33. (0.00000) RY ( 5) S 2 s( 0.00%)p 1.00( 72.32%)d 0.38( 27.68%) 34. (0.00000) RY ( 6) S 2 s( 42.10%)p 1.37( 57.87%)d 0.00( 0.03%) 35. (0.00000) RY ( 7) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00000) RY ( 8) S 2 s( 0.00%)p 1.00( 28.34%)d 2.53( 71.66%) 37. (0.00000) RY ( 9) S 2 s( 0.00%)p 1.00( 28.34%)d 2.53( 71.66%) 38. (0.00000) RY (10) S 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 13. BD ( 1) S 1- S 2 180.0 0.0 101.7 180.0 78.3 78.3 180.0 78.3 15. BD ( 3) S 1- S 2 180.0 0.0 101.7 90.0 78.3 78.3 90.0 78.3 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.25 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (S2) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 1.00000 -88.18965 2. CR ( 2) S 1 1.00000 -8.72738 3. CR ( 3) S 1 1.00000 -5.94574 4. CR ( 4) S 1 1.00000 -5.94574 5. CR ( 5) S 1 0.99999 -5.95474 6. CR ( 1) S 2 1.00000 -88.18965 7. CR ( 2) S 2 1.00000 -8.72738 8. CR ( 3) S 2 1.00000 -5.94574 9. CR ( 4) S 2 1.00000 -5.94574 10. CR ( 5) S 2 0.99999 -5.95474 11. LP ( 1) S 1 0.99978 -0.59046 12. LP ( 1) S 2 0.99978 -0.59046 13. BD ( 1) S 1- S 2 1.00000 -0.32858 14. BD ( 2) S 1- S 2 1.00000 -0.60193 15. BD ( 3) S 1- S 2 1.00000 -0.32858 ------ non-Lewis ---------------------------------- 16. BD*( 1) S 1- S 2 0.00000 -0.12769 17. BD*( 2) S 1- S 2 0.00000 0.12543 18. BD*( 3) S 1- S 2 0.00000 -0.12769 19. RY ( 1) S 1 0.00022 0.51469 20. RY ( 2) S 1 0.00001 0.82487 21. RY ( 3) S 1 0.00000 3.40135 22. RY ( 4) S 1 0.00000 0.44050 23. RY ( 5) S 1 0.00000 0.44050 24. RY ( 6) S 1 0.00000 0.74308 25. RY ( 7) S 1 0.00000 0.76955 26. RY ( 8) S 1 0.00000 0.69740 27. RY ( 9) S 1 0.00000 0.69740 28. RY (10) S 1 0.00000 0.76957 29. RY ( 1) S 2 0.00022 0.51469 30. RY ( 2) S 2 0.00001 0.82487 31. RY ( 3) S 2 0.00000 3.40135 32. RY ( 4) S 2 0.00000 0.44050 33. RY ( 5) S 2 0.00000 0.44050 34. RY ( 6) S 2 0.00000 0.74308 35. RY ( 7) S 2 0.00000 0.76955 36. RY ( 8) S 2 0.00000 0.69740 37. RY ( 9) S 2 0.00000 0.69740 38. RY (10) S 2 0.00000 0.76957 ------------------------------- Total Lewis 14.99953 ( 99.9969%) Valence non-Lewis 0.00001 ( 0.0000%) Rydberg non-Lewis 0.00046 ( 0.0031%) ------------------------------- Total unit 1 15.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE ALPHA LONE 1 3 2 3 END BOND S 1 2 END END BETA LONE 1 1 2 1 END BOND T 1 2 END END $END NATURAL RESONANCE THEORY ANALYSIS, beta spin: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 648510 words of 99983586 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 0.50 kcal/mol for reference 1 Reference 1: rho*=0.00047, f(w)=0.00000 converged after 0 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.00047 0.00007 0.00000 0.00000 0.00000 TOPO matrix for the leading resonance structure: Atom 1 2 ---- --- --- 1. S 1 3 2. S 3 1 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 100.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 ---- ------ ------ 1. S t 0.5000 1.5000 c --- 1.5000 i --- 0.0000 2. S t 1.5000 0.5000 c 1.5000 --- i 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 1.5000 1.5000 0.0000 2. S 1.5000 1.5000 0.0000 Natural Bond Order (total): Atom 1 2 ---- ------ ------ 1. S 2.0000 2.0000 2. S 2.0000 2.0000 Natural Atomic Valencies (total): Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 2.0000 2.0000 0.0000 2. S 2.0000 2.0000 0.0000 $NRTSTRB STR ! Wgt =100.00% LONE 1 1 2 1 END BOND T 1 2 END END $END Maximum scratch memory used by NBO was 980028 words (7.48 MB) Maximum scratch memory used by G09NBO was 18582 words (0.14 MB) Read Unf file /scratch/webmo-13362/324056/Gau-29123.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title S2 NAtoms= 2 NBasis= 38 NBsUse= 38 ICharg= 0 Multip= 3 NE= 32 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 2 LenBuf= 4000 N= 2 0 0 0 0 Recovered energy= -796.362865810 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\UB3LYP\6-31G(d)\S2(3)\ZDANOVSKAIA\19-Jan-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \S2\\0,3\S\S,1,1.927452\\Version=EM64L-G09RevD.01\State=3-SGG\HF=-796. 3628658\S2=2.004786\S2-1=0.\S2A=2.000012\RMSD=3.992e-09\Dipole=0.,0.,0 .\Quadrupole=-0.2884037,-0.2884037,0.5768074,0.,0.,0.\PG=D*H [C*(S1.S1 )]\\@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 11:41:22 2019.