Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11456. 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 07-Mar-2019 ****************************************** %chk=H:\1st year lab comp\SiO201543506.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; ---- sio2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 0. 0. 0. O 0. 0. -1.6104 O 0. 0. 1.6104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6104 estimate D2E/DX2 ! ! R2 R(1,3) 1.6104 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 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 14 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 -1.610400 3 8 0 0.000000 0.000000 1.610400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 O 1.610400 0.000000 3 O 1.610400 3.220800 0.000000 Stoichiometry O2Si Framework group D*H[O(Si),C*(O.O)] 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 14 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.610400 3 8 0 0.000000 0.000000 -1.610400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.0916894 6.0916894 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 2 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 11 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 84.1215632135 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 49 RedAO= T EigKep= 1.87D-02 NBF= 15 2 4 4 1 11 6 6 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 4 4 1 11 6 6 ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1654957. 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) = -439.913488798 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTG) (DLTG) (PIG) (PIG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -66.24520 -19.19063 -19.19062 -5.38813 -3.74941 Alpha occ. eigenvalues -- -3.74941 -3.74145 -0.97082 -0.95092 -0.47621 Alpha occ. eigenvalues -- -0.39237 -0.36912 -0.36912 -0.32970 -0.32970 Alpha virt. eigenvalues -- -0.14577 -0.05300 -0.05300 0.12785 0.19530 Alpha virt. eigenvalues -- 0.21418 0.21418 0.52137 0.52392 0.52392 Alpha virt. eigenvalues -- 0.59221 0.59221 0.79827 0.93666 0.93666 Alpha virt. eigenvalues -- 0.95455 1.00317 1.00317 1.07902 1.18458 Alpha virt. eigenvalues -- 1.38229 1.78267 1.78267 1.80870 1.80870 Alpha virt. eigenvalues -- 1.83016 1.83016 2.11945 2.11945 2.56492 Alpha virt. eigenvalues -- 2.70874 2.95534 3.49379 3.79267 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (PIU)--O Eigenvalues -- -66.24520 -19.19063 -19.19062 -5.38813 -3.74941 1 1 Si 1S 0.99659 0.00000 0.00002 -0.26809 0.00000 2 2S 0.01284 0.00000 -0.00017 1.02397 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99201 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S -0.02788 0.00000 0.00070 0.07702 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02975 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00017 0.00000 0.00000 0.00000 10 4S 0.00431 0.00000 -0.00116 -0.01510 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00826 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00204 0.00000 0.00000 0.00000 14 5XX 0.00970 0.00000 -0.00032 -0.01880 0.00000 15 5YY 0.00970 0.00000 -0.00032 -0.01880 0.00000 16 5ZZ 0.00908 0.00000 0.00036 -0.01610 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.00002 0.70204 0.70214 -0.00030 0.00000 21 2S -0.00004 0.01808 0.01849 0.00045 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00026 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00018 -0.00057 -0.00052 -0.00094 0.00000 25 3S 0.00043 0.00826 0.00622 -0.00222 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00067 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00062 -0.00011 0.00015 0.00279 0.00000 29 4XX 0.00010 -0.00564 -0.00530 -0.00023 0.00000 30 4YY 0.00010 -0.00564 -0.00530 -0.00023 0.00000 31 4ZZ -0.00004 -0.00562 -0.00543 0.00057 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00002 -0.70204 0.70214 -0.00030 0.00000 36 2S -0.00004 -0.01808 0.01849 0.00045 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00026 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.00018 -0.00057 0.00052 0.00094 0.00000 40 3S 0.00043 -0.00826 0.00622 -0.00222 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.00067 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00062 -0.00011 -0.00015 -0.00279 0.00000 44 4XX 0.00010 0.00564 -0.00530 -0.00023 0.00000 45 4YY 0.00010 0.00564 -0.00530 -0.00023 0.00000 46 4ZZ -0.00004 0.00562 -0.00543 0.00057 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00011 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -3.74941 -3.74145 -0.97082 -0.95092 -0.47621 1 1 Si 1S 0.00000 0.00000 0.02847 0.00000 0.05474 2 2S 0.00000 0.00000 -0.13258 0.00000 -0.24328 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.99201 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.99080 0.00000 -0.10810 0.00000 6 3S 0.00000 0.00000 0.23624 0.00000 0.63703 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.02975 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.03695 0.00000 0.16908 0.00000 10 4S 0.00000 0.00000 0.00311 0.00000 0.12182 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00826 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00513 0.00000 -0.02260 0.00000 14 5XX 0.00000 0.00000 -0.03794 0.00000 -0.03642 15 5YY 0.00000 0.00000 -0.03794 0.00000 -0.03642 16 5ZZ 0.00000 0.00000 0.07603 0.00000 0.00851 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 O 1S 0.00000 -0.00086 -0.15027 -0.15651 0.07109 21 2S 0.00000 0.00266 0.34062 0.35207 -0.15051 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00026 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00300 -0.07773 -0.07434 -0.29955 25 3S 0.00000 -0.00876 0.30880 0.33682 -0.30377 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00067 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00436 -0.02225 -0.02888 -0.14955 29 4XX 0.00000 0.00022 -0.00258 -0.00488 0.00456 30 4YY 0.00000 0.00022 -0.00258 -0.00488 0.00456 31 4ZZ 0.00000 0.00327 0.00647 0.01638 0.02199 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00011 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00086 -0.15027 0.15651 0.07109 36 2S 0.00000 -0.00266 0.34062 -0.35207 -0.15051 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00026 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.00300 0.07773 -0.07434 0.29955 40 3S 0.00000 0.00876 0.30880 -0.33682 -0.30377 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00067 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00436 0.02225 -0.02888 0.14955 44 4XX 0.00000 -0.00022 -0.00258 0.00488 0.00456 45 4YY 0.00000 -0.00022 -0.00258 0.00488 0.00456 46 4ZZ 0.00000 -0.00327 0.00647 -0.01638 0.02199 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00011 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -0.39237 -0.36912 -0.36912 -0.32970 -0.32970 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.13227 0.00000 0.00000 4 2PY 0.00000 -0.13227 0.00000 0.00000 0.00000 5 2PZ 0.15773 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.33345 0.00000 0.00000 8 3PY 0.00000 0.33345 0.00000 0.00000 0.00000 9 3PZ -0.39438 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.14346 0.00000 0.00000 12 4PY 0.00000 0.14346 0.00000 0.00000 0.00000 13 4PZ 0.06321 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 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 0.00000 0.11451 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.11451 20 2 O 1S -0.04620 0.00000 0.00000 0.00000 0.00000 21 2S 0.09804 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.38110 0.44603 0.00000 23 2PY 0.00000 0.38110 0.00000 0.00000 0.44603 24 2PZ 0.41666 0.00000 0.00000 0.00000 0.00000 25 3S 0.21612 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.25174 0.33356 0.00000 27 3PY 0.00000 0.25174 0.00000 0.00000 0.33356 28 3PZ 0.22105 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00041 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00041 0.00000 0.00000 0.00000 0.00000 31 4ZZ -0.02603 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.02230 -0.02031 0.00000 34 4YZ 0.00000 -0.02230 0.00000 0.00000 -0.02031 35 3 O 1S 0.04620 0.00000 0.00000 0.00000 0.00000 36 2S -0.09804 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.38110 -0.44603 0.00000 38 2PY 0.00000 0.38110 0.00000 0.00000 -0.44603 39 2PZ 0.41666 0.00000 0.00000 0.00000 0.00000 40 3S -0.21612 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.25174 -0.33356 0.00000 42 3PY 0.00000 0.25174 0.00000 0.00000 -0.33356 43 3PZ 0.22105 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00041 0.00000 0.00000 0.00000 0.00000 45 4YY -0.00041 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.02603 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.02230 -0.02031 0.00000 49 4YZ 0.00000 0.02230 0.00000 0.00000 -0.02031 16 17 18 19 20 (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V Eigenvalues -- -0.14577 -0.05300 -0.05300 0.12785 0.19530 1 1 Si 1S 0.03247 0.00000 0.00000 0.00000 0.07276 2 2S -0.17519 0.00000 0.00000 0.00000 -0.09219 3 2PX 0.00000 0.00000 -0.19836 0.00000 0.00000 4 2PY 0.00000 -0.19836 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.04105 0.00000 6 3S 0.27241 0.00000 0.00000 0.00000 1.99753 7 3PX 0.00000 0.00000 0.58966 0.00000 0.00000 8 3PY 0.00000 0.58966 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.10805 0.00000 10 4S 0.82986 0.00000 0.00000 0.00000 -1.94921 11 4PX 0.00000 0.00000 0.52252 0.00000 0.00000 12 4PY 0.00000 0.52252 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 1.65741 0.00000 14 5XX 0.09535 0.00000 0.00000 0.00000 -0.00328 15 5YY 0.09535 0.00000 0.00000 0.00000 -0.00328 16 5ZZ -0.18883 0.00000 0.00000 0.00000 -0.29943 17 5XY 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.01239 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.02622 19 5YZ 0.00000 0.00000 0.00000 0.02622 20 2 O 1S -0.00084 0.00000 0.00000 0.00000 2.08025 21 2S 0.01283 0.00000 0.00000 0.00000 -0.04479 22 2PX 0.00000 0.00000 0.01059 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.01059 0.00000 24 2PZ 0.00439 0.00000 0.00000 0.00000 0.00000 25 3S 0.01735 0.00000 0.00000 0.00000 -0.04032 26 3PX 0.00000 0.00000 0.02261 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.02261 0.00000 28 3PZ 0.00288 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00007 0.00000 0.00000 0.00000 -0.00042 30 4YY -0.00007 0.00000 0.00000 0.00000 -0.00042 31 4ZZ 0.00061 0.00000 0.00000 0.00000 -0.00057 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 35 3 O 1S -0.00084 0.00000 0.00000 0.00000 0.00000 36 2S 0.01283 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.01059 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.01059 0.00000 39 2PZ 0.00439 0.00000 0.00000 0.00000 0.00000 40 3S 0.01735 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.02261 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.02261 0.00000 43 3PZ 0.00288 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00007 0.00000 0.00000 0.00000 0.00000 45 4YY -0.00007 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00061 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00121 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00121 0.00000 21 22 23 24 25 21 2S 0.54583 22 2PX 0.00000 0.68836 23 2PY 0.00000 0.00000 0.68836 24 2PZ 0.00000 0.00000 0.00000 0.54984 25 3S 0.44431 0.00000 0.00000 0.00000 0.69596 26 3PX 0.00000 0.24546 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.24546 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.14119 0.00000 29 4XX -0.00377 0.00000 0.00000 0.00000 -0.00534 30 4YY -0.00377 0.00000 0.00000 0.00000 -0.00534 31 4ZZ 0.00210 0.00000 0.00000 0.00000 -0.00685 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00001 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00001 0.00000 0.00000 0.00000 0.00037 41 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 43 3PZ -0.00001 0.00000 0.00000 -0.00024 -0.00002 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00002 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.34927 27 3PY 0.00000 0.34927 28 3PZ 0.00000 0.00000 0.14517 29 4XX 0.00000 0.00000 0.00000 0.00022 30 4YY 0.00000 0.00000 0.00000 0.00007 0.00022 31 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00004 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 37 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.00024 0.00000 0.00000 40 3S 0.00000 0.00000 -0.00002 0.00000 0.00000 41 3PX -0.00064 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.00064 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 -0.00325 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 -0.00006 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00309 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00182 34 4YZ 0.00000 0.00000 0.00000 0.00182 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 2.08025 36 2S 0.00000 0.00000 0.00000 0.00000 -0.04479 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00002 0.00000 0.00000 0.00000 -0.04032 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ -0.00006 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00042 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00057 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.54583 37 2PX 0.00000 0.68836 38 2PY 0.00000 0.00000 0.68836 39 2PZ 0.00000 0.00000 0.00000 0.54984 40 3S 0.44431 0.00000 0.00000 0.00000 0.69596 41 3PX 0.00000 0.24546 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.24546 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.14119 0.00000 44 4XX -0.00377 0.00000 0.00000 0.00000 -0.00534 45 4YY -0.00377 0.00000 0.00000 0.00000 -0.00534 46 4ZZ 0.00210 0.00000 0.00000 0.00000 -0.00685 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.34927 42 3PY 0.00000 0.34927 43 3PZ 0.00000 0.00000 0.14517 44 4XX 0.00000 0.00000 0.00000 0.00022 45 4YY 0.00000 0.00000 0.00000 0.00007 0.00022 46 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00004 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 4ZZ 0.00309 47 4XY 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00182 49 4YZ 0.00000 0.00000 0.00000 0.00182 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99120 3 2PX 1.98675 4 2PY 1.98675 5 2PZ 1.98941 6 3S 1.07210 7 3PX 0.41615 8 3PY 0.41615 9 3PZ 0.57807 10 4S 0.09120 11 4PX 0.17065 12 4PY 0.17065 13 4PZ -0.02451 14 5XX -0.05939 15 5YY -0.05939 16 5ZZ 0.10791 17 5XY 0.00000 18 5XZ 0.09505 19 5YZ 0.09505 20 2 O 1S 1.99296 21 2S 0.95078 22 2PX 0.97003 23 2PY 0.97003 24 2PZ 0.80969 25 3S 0.96993 26 3PX 0.69022 27 3PY 0.69022 28 3PZ 0.43509 29 4XX -0.00874 30 4YY -0.00874 31 4ZZ 0.01636 32 4XY 0.00000 33 4XZ 0.00545 34 4YZ 0.00545 35 3 O 1S 1.99296 36 2S 0.95078 37 2PX 0.97003 38 2PY 0.97003 39 2PZ 0.80969 40 3S 0.96993 41 3PX 0.69022 42 3PY 0.69022 43 3PZ 0.43509 44 4XX -0.00874 45 4YY -0.00874 46 4ZZ 0.01636 47 4XY 0.00000 48 4XZ 0.00545 49 4YZ 0.00545 Condensed to atoms (all electrons): 1 2 3 1 Si 12.102515 0.460008 0.460008 2 O 0.460008 8.033661 -0.004934 3 O 0.460008 -0.004934 8.033661 Mulliken charges: 1 1 Si 0.977469 2 O -0.488735 3 O -0.488735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.977469 2 O -0.488735 3 O -0.488735 Electronic spatial extent (au): = 202.0409 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= -20.1680 YY= -20.1680 ZZ= -32.1107 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9809 YY= 3.9809 ZZ= -7.9618 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= -20.1881 YYYY= -20.1881 ZZZZ= -213.9977 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.7294 XXZZ= -37.0928 YYZZ= -37.0928 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.412156321351D+01 E-N=-1.212446988760D+03 KE= 4.371898621599D+02 Symmetry AG KE= 2.789517289211D+02 Symmetry B1G KE= 5.586692082301D-34 Symmetry B2G KE= 4.462627977745D+00 Symmetry B3G KE= 4.462627977745D+00 Symmetry AU KE= 5.771060123429D-35 Symmetry B1U KE= 9.318931158121D+01 Symmetry B2U KE= 2.806178285102D+01 Symmetry B3U KE= 2.806178285102D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -66.245200 92.107685 2 (SGU)--O -19.190628 29.033483 3 (SGG)--O -19.190617 29.037650 4 (SGG)--O -5.388126 13.119716 5 (PIU)--O -3.749407 12.158247 6 (PIU)--O -3.749407 12.158247 7 (SGU)--O -3.741455 12.131500 8 (SGG)--O -0.970823 2.777954 9 (SGU)--O -0.950923 2.917524 10 (SGG)--O -0.476214 2.432859 11 (SGU)--O -0.392367 2.512149 12 (PIU)--O -0.369116 1.872644 13 (PIU)--O -0.369116 1.872644 14 (PIG)--O -0.329704 2.231314 15 (PIG)--O -0.329704 2.231314 16 (SGG)--V -0.145775 1.802506 17 (PIU)--V -0.053005 1.732728 18 (PIU)--V -0.053005 1.732728 19 (SGU)--V 0.127852 0.805682 20 (SGG)--V 0.195295 1.770334 21 (PIU)--V 0.214178 1.391683 22 (PIU)--V 0.214178 1.391683 23 (SGU)--V 0.521370 3.943461 24 (DLTG)--V 0.523924 1.568392 25 (DLTG)--V 0.523925 1.568392 26 (PIG)--V 0.592213 2.296111 27 (PIG)--V 0.592213 2.296111 28 (SGG)--V 0.798269 2.223645 29 (PIG)--V 0.936661 3.069570 30 (PIG)--V 0.936661 3.069570 31 (SGU)--V 0.954554 3.108314 32 (PIU)--V 1.003167 3.543692 33 (PIU)--V 1.003167 3.543692 34 (SGG)--V 1.079022 2.014768 35 (SGG)--V 1.184575 4.165251 36 (SGU)--V 1.382292 2.455897 37 (DLTU)--V 1.782665 2.800004 38 (DLTU)--V 1.782665 2.800004 39 (DLTG)--V 1.808704 2.831541 40 (DLTG)--V 1.808704 2.831541 41 (PIU)--V 1.830158 3.000657 42 (PIU)--V 1.830158 3.000657 43 (PIG)--V 2.119454 3.305423 44 (PIG)--V 2.119454 3.305423 45 (SGU)--V 2.564919 4.592421 46 (SGG)--V 2.708736 5.785849 47 (SGG)--V 2.955338 6.987019 48 (SGG)--V 3.493787 9.624419 49 (SGU)--V 3.792672 10.305776 Total kinetic energy from orbitals= 4.371898621599D+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: sio2 Storage needed: 7519 in NPA, 9779 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -63.85531 2 Si 1 S Cor( 2S) 1.99985 -7.71305 3 Si 1 S Val( 3S) 0.82844 -0.32182 4 Si 1 S Ryd( 4S) 0.00223 0.58746 5 Si 1 S Ryd( 5S) 0.00000 2.48872 6 Si 1 px Cor( 2p) 1.99988 -3.74766 7 Si 1 px Val( 3p) 0.46123 -0.11656 8 Si 1 px Ryd( 4p) 0.00133 0.23365 9 Si 1 py Cor( 2p) 1.99988 -3.74766 10 Si 1 py Val( 3p) 0.46123 -0.11656 11 Si 1 py Ryd( 4p) 0.00133 0.23365 12 Si 1 pz Cor( 2p) 1.99956 -3.72835 13 Si 1 pz Val( 3p) 0.30287 0.16313 14 Si 1 pz Ryd( 4p) 0.01611 0.58870 15 Si 1 dxy Ryd( 3d) 0.00000 0.53642 16 Si 1 dxz Ryd( 3d) 0.02293 0.84040 17 Si 1 dyz Ryd( 3d) 0.02293 0.84040 18 Si 1 dx2y2 Ryd( 3d) 0.00000 0.53642 19 Si 1 dz2 Ryd( 3d) 0.00463 1.33818 20 O 2 S Cor( 1S) 1.99996 -19.00038 21 O 2 S Val( 2S) 1.90174 -1.02968 22 O 2 S Ryd( 3S) 0.00198 1.58123 23 O 2 S Ryd( 4S) 0.00013 3.39027 24 O 2 px Val( 2p) 1.75291 -0.30453 25 O 2 px Ryd( 3p) 0.00092 0.91755 26 O 2 py Val( 2p) 1.75291 -0.30453 27 O 2 py Ryd( 3p) 0.00092 0.91755 28 O 2 pz Val( 2p) 1.51358 -0.35189 29 O 2 pz Ryd( 3p) 0.00066 0.92596 30 O 2 dxy Ryd( 3d) 0.00000 1.78944 31 O 2 dxz Ryd( 3d) 0.00349 1.87936 32 O 2 dyz Ryd( 3d) 0.00349 1.87936 33 O 2 dx2y2 Ryd( 3d) 0.00000 1.78944 34 O 2 dz2 Ryd( 3d) 0.00509 2.24395 35 O 3 S Cor( 1S) 1.99996 -19.00038 36 O 3 S Val( 2S) 1.90174 -1.02968 37 O 3 S Ryd( 3S) 0.00198 1.58123 38 O 3 S Ryd( 4S) 0.00013 3.39027 39 O 3 px Val( 2p) 1.75291 -0.30453 40 O 3 px Ryd( 3p) 0.00092 0.91755 41 O 3 py Val( 2p) 1.75291 -0.30453 42 O 3 py Ryd( 3p) 0.00092 0.91755 43 O 3 pz Val( 2p) 1.51358 -0.35189 44 O 3 pz Ryd( 3p) 0.00066 0.92596 45 O 3 dxy Ryd( 3d) 0.00000 1.78944 46 O 3 dxz Ryd( 3d) 0.00349 1.87936 47 O 3 dyz Ryd( 3d) 0.00349 1.87936 48 O 3 dx2y2 Ryd( 3d) 0.00000 1.78944 49 O 3 dz2 Ryd( 3d) 0.00509 2.24395 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.87556 9.99917 2.05378 0.07148 12.12444 O 2 -0.93778 1.99996 6.92114 0.01669 8.93778 O 3 -0.93778 1.99996 6.92114 0.01669 8.93778 ======================================================================= * Total * 0.00000 13.99909 15.89606 0.10485 30.00000 Natural Population -------------------------------------------------------- Core 13.99909 ( 99.9935% of 14) Valence 15.89606 ( 99.3504% of 16) Natural Minimal Basis 29.89515 ( 99.6505% of 30) Natural Rydberg Basis 0.10485 ( 0.3495% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.83)3p( 1.23)3d( 0.05)4p( 0.02) O 2 [core]2S( 1.90)2p( 5.02)3d( 0.01) O 3 [core]2S( 1.90)2p( 5.02)3d( 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 29.32751 0.67249 7 4 0 4 2 2 0.52 2(2) 1.90 29.32751 0.67249 7 4 0 4 2 2 0.52 3(1) 1.80 29.32751 0.67249 7 4 0 4 2 2 0.52 4(2) 1.80 29.32751 0.67249 7 4 0 4 2 2 0.52 5(1) 1.70 28.84214 1.15786 7 2 0 6 0 2 0.52 6(2) 1.70 28.84214 1.15786 7 2 0 6 0 2 0.52 7(1) 1.60 28.84214 1.15786 7 2 0 6 0 2 0.52 8(2) 1.60 28.84214 1.15786 7 2 0 6 0 2 0.52 9(1) 1.50 28.84214 1.15786 7 2 0 6 0 2 0.52 10(2) 1.50 28.84214 1.15786 7 2 0 6 0 2 0.52 11(1) 1.90 29.32751 0.67249 7 4 0 4 2 2 0.52 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99909 ( 99.993% of 14) Valence Lewis 15.32842 ( 95.803% of 16) ================== ============================ Total Lewis 29.32751 ( 97.758% of 30) ----------------------------------------------------- Valence non-Lewis 0.57444 ( 1.915% of 30) Rydberg non-Lewis 0.09805 ( 0.327% of 30) ================== ============================ Total non-Lewis 0.67249 ( 2.242% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94868) BD ( 1)Si 1 - O 2 ( 26.09%) 0.5108*Si 1 s( 49.82%)p 1.00( 50.00%)d 0.00( 0.18%) 0.0000 0.0000 -0.7058 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6882 0.1624 0.0000 0.0000 0.0000 0.0000 -0.0422 ( 73.91%) 0.8597* O 2 s( 11.60%)p 7.59( 88.10%)d 0.03( 0.30%) 0.0000 -0.3390 0.0338 0.0026 0.0000 0.0000 0.0000 0.0000 0.9386 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0546 2. (1.99899) BD ( 2)Si 1 - O 2 ( 13.52%) 0.3677*Si 1 s( 0.00%)p 1.00( 96.29%)d 0.04( 3.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9799 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.1926 0.0000 0.0000 ( 86.48%) 0.9300* O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0049 0.0000 0.0000 0.0000 0.0000 -0.0430 0.0000 0.0000 3. (1.99899) BD ( 3)Si 1 - O 2 ( 13.52%) 0.3677*Si 1 s( 0.00%)p 1.00( 96.29%)d 0.04( 3.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9799 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1926 0.0000 0.0000 0.0000 ( 86.48%) 0.9300* O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0430 0.0000 0.0000 0.0000 4. (1.94868) BD ( 1)Si 1 - O 3 ( 26.09%) 0.5108*Si 1 s( 49.82%)p 1.00( 50.00%)d 0.00( 0.18%) 0.0000 0.0000 0.7058 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6882 0.1624 0.0000 0.0000 0.0000 0.0000 0.0422 ( 73.91%) 0.8597* O 3 s( 11.60%)p 7.59( 88.10%)d 0.03( 0.30%) 0.0000 0.3390 -0.0338 -0.0026 0.0000 0.0000 0.0000 0.0000 0.9386 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0546 5. (2.00000) CR ( 1)Si 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 6. (1.99985) CR ( 2)Si 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 7. (1.99988) CR ( 3)Si 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 8. (1.99988) CR ( 4)Si 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 9. (1.99956) CR ( 5)Si 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 10. (1.99996) CR ( 1) O 2 s(100.00%) 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 11. (1.99996) CR ( 1) O 3 s(100.00%) 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 12. (1.96025) LP ( 1) O 2 s( 88.46%)p 0.13( 11.54%)d 0.00( 0.00%) -0.0001 0.9405 0.0093 0.0002 0.0000 0.0000 0.0000 0.0000 0.3396 0.0077 0.0000 0.0000 0.0000 0.0000 0.0045 13. (1.96025) LP ( 1) O 3 s( 88.46%)p 0.13( 11.54%)d 0.00( 0.00%) -0.0001 0.9405 0.0093 0.0002 0.0000 0.0000 0.0000 0.0000 -0.3396 -0.0077 0.0000 0.0000 0.0000 0.0000 0.0045 14. (1.75630) LP ( 2) O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.9990 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 0.0000 0.0000 0.0000 15. (1.75630) LP ( 3) O 3 s( 0.00%)p 1.00( 99.81%)d 0.00( 0.19%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0020 0.0000 0.0000 0.0000 0.0000 0.0439 0.0000 0.0000 16. (0.03924) RY*( 1)Si 1 s( 0.00%)p 1.00( 3.71%)d25.94( 96.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1924 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9813 0.0000 0.0000 0.0000 17. (0.03924) RY*( 2)Si 1 s( 0.00%)p 1.00( 3.71%)d25.94( 96.29%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1924 -0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.9813 0.0000 0.0000 18. (0.00916) RY*( 3)Si 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 0.0000 0.2296 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00445) RY*( 4)Si 1 s( 50.69%)p 0.00( 0.00%)d 0.97( 49.31%) 0.0000 0.0000 0.0460 0.7105 -0.0004 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 -0.7022 20. (0.00001) RY*( 5)Si 1 s( 50.50%)p 0.00( 0.00%)d 0.98( 49.50%) 21. (0.00000) RY*( 6)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 24. (0.00000) RY*( 9)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10)Si 1 s( 99.16%)p 0.00( 0.00%)d 0.01( 0.84%) 26. (0.00103) RY*( 1) O 2 s( 0.00%)p 1.00( 90.43%)d 0.11( 9.57%) 0.0000 0.0000 0.0000 0.0000 0.0087 0.9509 0.0000 0.0000 0.0000 0.0000 0.0000 0.3094 0.0000 0.0000 0.0000 27. (0.00103) RY*( 2) O 2 s( 0.00%)p 1.00( 90.43%)d 0.11( 9.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0087 0.9509 0.0000 0.0000 0.0000 0.0000 0.3094 0.0000 0.0000 28. (0.00082) RY*( 3) O 2 s( 18.17%)p 2.83( 51.39%)d 1.67( 30.44%) 0.0000 -0.0193 -0.1597 0.3948 0.0000 0.0000 0.0000 0.0000 0.0340 0.7161 0.0000 0.0000 0.0000 0.0000 0.5517 29. (0.00005) RY*( 4) O 2 s( 18.80%)p 2.09( 39.39%)d 2.22( 41.81%) 30. (0.00004) RY*( 5) O 2 s( 86.56%)p 0.08( 6.76%)d 0.08( 6.68%) 31. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 9.76%)d 9.25( 90.24%) 33. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 9.76%)d 9.25( 90.24%) 34. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00000) RY*(10) O 2 s( 76.40%)p 0.04( 2.83%)d 0.27( 20.77%) 36. (0.00101) RY*( 1) O 3 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0000 0.0000 0.0117 0.9509 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3092 0.0000 0.0000 0.0000 37. (0.00101) RY*( 2) O 3 s( 0.00%)p 1.00( 90.44%)d 0.11( 9.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0117 0.9509 0.0000 0.0000 0.0000 0.0000 -0.3092 0.0000 0.0000 38. (0.00082) RY*( 3) O 3 s( 18.17%)p 2.83( 51.39%)d 1.67( 30.44%) 0.0000 -0.0193 -0.1597 0.3948 0.0000 0.0000 0.0000 0.0000 -0.0340 -0.7161 0.0000 0.0000 0.0000 0.0000 0.5517 39. (0.00004) RY*( 4) O 3 s( 99.63%)p 0.00( 0.21%)d 0.00( 0.16%) 40. (0.00005) RY*( 5) O 3 s( 5.73%)p 8.01( 45.93%)d 8.43( 48.34%) 41. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 9.76%)d 9.25( 90.24%) 43. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 9.76%)d 9.25( 90.24%) 44. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(10) O 3 s( 76.40%)p 0.04( 2.83%)d 0.27( 20.77%) 46. (0.08368) BD*( 1)Si 1 - O 2 ( 73.91%) 0.8597*Si 1 s( 49.82%)p 1.00( 50.00%)d 0.00( 0.18%) 0.0000 0.0000 -0.7058 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6882 0.1624 0.0000 0.0000 0.0000 0.0000 -0.0422 ( 26.09%) -0.5108* O 2 s( 11.60%)p 7.59( 88.10%)d 0.03( 0.30%) 0.0000 -0.3390 0.0338 0.0026 0.0000 0.0000 0.0000 0.0000 0.9386 -0.0056 0.0000 0.0000 0.0000 0.0000 -0.0546 47. (0.20354) BD*( 2)Si 1 - O 2 ( 86.48%) 0.9300*Si 1 s( 0.00%)p 1.00( 96.29%)d 0.04( 3.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9799 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.1926 0.0000 0.0000 ( 13.52%) -0.3677* O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0049 0.0000 0.0000 0.0000 0.0000 -0.0430 0.0000 0.0000 48. (0.20354) BD*( 3)Si 1 - O 2 ( 86.48%) 0.9300*Si 1 s( 0.00%)p 1.00( 96.29%)d 0.04( 3.71%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9799 0.0525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1926 0.0000 0.0000 0.0000 ( 13.52%) -0.3677* O 2 s( 0.00%)p 1.00( 99.82%)d 0.00( 0.18%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0430 0.0000 0.0000 0.0000 49. (0.08368) BD*( 1)Si 1 - O 3 ( 73.91%) 0.8597*Si 1 s( 49.82%)p 1.00( 50.00%)d 0.00( 0.18%) 0.0000 0.0000 0.7058 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6882 0.1624 0.0000 0.0000 0.0000 0.0000 0.0422 ( 26.09%) -0.5108* O 3 s( 11.60%)p 7.59( 88.10%)d 0.03( 0.30%) 0.0000 0.3390 -0.0338 -0.0026 0.0000 0.0000 0.0000 0.0000 0.9386 -0.0056 0.0000 0.0000 0.0000 0.0000 0.0546 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 ======================================================================================== 2. BD ( 2)Si 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 3)Si 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 47. BD*( 2)Si 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 48. BD*( 3)Si 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - O 2 / 18. RY*( 3)Si 1 2.50 1.17 0.049 1. BD ( 1)Si 1 - O 2 / 19. RY*( 4)Si 1 1.35 1.64 0.043 1. BD ( 1)Si 1 - O 2 / 38. RY*( 3) O 3 0.79 2.25 0.038 1. BD ( 1)Si 1 - O 2 / 49. BD*( 1)Si 1 - O 3 14.62 0.84 0.100 2. BD ( 2)Si 1 - O 2 / 37. RY*( 2) O 3 0.87 1.38 0.031 3. BD ( 3)Si 1 - O 2 / 36. RY*( 1) O 3 0.87 1.38 0.031 4. BD ( 1)Si 1 - O 3 / 18. RY*( 3)Si 1 2.50 1.17 0.049 4. BD ( 1)Si 1 - O 3 / 19. RY*( 4)Si 1 1.35 1.64 0.043 4. BD ( 1)Si 1 - O 3 / 28. RY*( 3) O 2 0.79 2.25 0.038 4. BD ( 1)Si 1 - O 3 / 46. BD*( 1)Si 1 - O 2 14.62 0.84 0.100 6. CR ( 2)Si 1 / 46. BD*( 1)Si 1 - O 2 0.81 7.89 0.073 6. CR ( 2)Si 1 / 49. BD*( 1)Si 1 - O 3 0.81 7.89 0.073 7. CR ( 3)Si 1 / 48. BD*( 3)Si 1 - O 2 0.51 3.71 0.041 8. CR ( 4)Si 1 / 47. BD*( 2)Si 1 - O 2 0.51 3.71 0.041 9. CR ( 5)Si 1 / 46. BD*( 1)Si 1 - O 2 1.26 3.90 0.064 9. CR ( 5)Si 1 / 49. BD*( 1)Si 1 - O 3 1.26 3.90 0.064 10. CR ( 1) O 2 / 18. RY*( 3)Si 1 0.79 19.51 0.111 10. CR ( 1) O 2 / 49. BD*( 1)Si 1 - O 3 1.10 19.18 0.132 11. CR ( 1) O 3 / 18. RY*( 3)Si 1 0.79 19.51 0.111 11. CR ( 1) O 3 / 46. BD*( 1)Si 1 - O 2 1.10 19.18 0.132 12. LP ( 1) O 2 / 18. RY*( 3)Si 1 1.73 1.43 0.045 12. LP ( 1) O 2 / 19. RY*( 4)Si 1 1.01 1.90 0.039 12. LP ( 1) O 2 / 46. BD*( 1)Si 1 - O 2 4.44 1.10 0.063 12. LP ( 1) O 2 / 49. BD*( 1)Si 1 - O 3 8.27 1.10 0.086 13. LP ( 1) O 3 / 18. RY*( 3)Si 1 1.73 1.43 0.045 13. LP ( 1) O 3 / 19. RY*( 4)Si 1 1.01 1.90 0.039 13. LP ( 1) O 3 / 46. BD*( 1)Si 1 - O 2 8.27 1.10 0.086 13. LP ( 1) O 3 / 49. BD*( 1)Si 1 - O 3 4.44 1.10 0.063 14. LP ( 2) O 3 / 16. RY*( 1)Si 1 10.49 1.11 0.102 14. LP ( 2) O 3 / 42. RY*( 7) O 3 0.51 2.08 0.031 14. LP ( 2) O 3 / 48. BD*( 3)Si 1 - O 2 27.53 0.27 0.077 15. LP ( 3) O 3 / 17. RY*( 2)Si 1 10.49 1.11 0.102 15. LP ( 3) O 3 / 43. RY*( 8) O 3 0.51 2.08 0.031 15. LP ( 3) O 3 / 47. BD*( 2)Si 1 - O 2 27.53 0.27 0.077 47. BD*( 2)Si 1 - O 2 / 17. RY*( 2)Si 1 6.69 0.84 0.193 47. BD*( 2)Si 1 - O 2 / 23. RY*( 8)Si 1 0.75 0.28 0.041 48. BD*( 3)Si 1 - O 2 / 16. RY*( 1)Si 1 6.69 0.84 0.193 48. BD*( 3)Si 1 - O 2 / 22. RY*( 7)Si 1 0.75 0.28 0.041 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2Si) 1. BD ( 1)Si 1 - O 2 1.94868 -0.66477 49(g),18(g),19(g),38(v) 2. BD ( 2)Si 1 - O 2 1.99899 -0.35204 37(v) 3. BD ( 3)Si 1 - O 2 1.99899 -0.35204 36(v) 4. BD ( 1)Si 1 - O 3 1.94868 -0.66477 46(g),18(g),19(g),28(v) 5. CR ( 1)Si 1 2.00000 -63.85532 6. CR ( 2)Si 1 1.99985 -7.71301 46(g),49(g) 7. CR ( 3)Si 1 1.99988 -3.74765 48(g) 8. CR ( 4)Si 1 1.99988 -3.74765 47(g) 9. CR ( 5)Si 1 1.99956 -3.72835 46(g),49(g) 10. CR ( 1) O 2 1.99996 -19.00068 49(v),18(v) 11. CR ( 1) O 3 1.99996 -19.00068 46(v),18(v) 12. LP ( 1) O 2 1.96025 -0.92438 49(v),46(g),18(v),19(v) 13. LP ( 1) O 3 1.96025 -0.92438 46(v),49(g),18(v),19(v) 14. LP ( 2) O 3 1.75630 -0.30570 48(v),16(v),42(g) 15. LP ( 3) O 3 1.75630 -0.30570 47(v),17(v),43(g) 16. RY*( 1)Si 1 0.03924 0.80470 17. RY*( 2)Si 1 0.03924 0.80470 18. RY*( 3)Si 1 0.00916 0.50806 19. RY*( 4)Si 1 0.00445 0.97809 20. RY*( 5)Si 1 0.00001 1.09042 21. RY*( 6)Si 1 0.00000 0.53642 22. RY*( 7)Si 1 0.00001 0.23883 23. RY*( 8)Si 1 0.00001 0.23883 24. RY*( 9)Si 1 0.00000 0.53642 25. RY*( 10)Si 1 0.00000 2.32656 26. RY*( 1) O 2 0.00103 1.02546 27. RY*( 2) O 2 0.00103 1.02546 28. RY*( 3) O 2 0.00082 1.58850 29. RY*( 4) O 2 0.00005 1.39935 30. RY*( 5) O 2 0.00004 1.74085 31. RY*( 6) O 2 0.00000 1.78944 32. RY*( 7) O 2 0.00000 1.77271 33. RY*( 8) O 2 0.00000 1.77271 34. RY*( 9) O 2 0.00000 1.78944 35. RY*( 10) O 2 0.00000 3.41663 36. RY*( 1) O 3 0.00101 1.02534 37. RY*( 2) O 3 0.00101 1.02534 38. RY*( 3) O 3 0.00082 1.58850 39. RY*( 4) O 3 0.00004 1.45999 40. RY*( 5) O 3 0.00005 1.68021 41. RY*( 6) O 3 0.00000 1.78944 42. RY*( 7) O 3 0.00000 1.77273 43. RY*( 8) O 3 0.00000 1.77273 44. RY*( 9) O 3 0.00000 1.78944 45. RY*( 10) O 3 0.00000 3.41663 46. BD*( 1)Si 1 - O 2 0.08368 0.17456 47. BD*( 2)Si 1 - O 2 0.20354 -0.03980 17(g),23(g) 48. BD*( 3)Si 1 - O 2 0.20354 -0.03980 16(g),22(g) 49. BD*( 1)Si 1 - O 3 0.08368 0.17456 ------------------------------- Total Lewis 29.32751 ( 97.7584%) Valence non-Lewis 0.57444 ( 1.9148%) Rydberg non-Lewis 0.09805 ( 0.3268%) ------------------------------- Total unit 1 30.00000 (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 14 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.078093737 3 8 0.000000000 0.000000000 -0.078093737 ------------------------------------------------------------------- Cartesian Forces: Max 0.078093737 RMS 0.036813740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078093737 RMS 0.055220611 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 R2 A1 A2 R1 0.49258 R2 0.00000 0.49258 A1 0.00000 0.00000 0.04202 A2 0.00000 0.00000 0.00000 0.04202 ITU= 0 Eigenvalues --- 0.04202 0.04202 0.49258 0.49258 RFO step: Lambda=-2.36285347D-02 EMin= 4.20159733D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10697333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.78D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.04321 -0.07809 0.00000 -0.15128 -0.15128 2.89193 R2 3.04321 -0.07809 0.00000 -0.15128 -0.15128 2.89193 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.078094 0.000450 NO RMS Force 0.055221 0.000300 NO Maximum Displacement 0.151283 0.001800 NO RMS Displacement 0.106973 0.001200 NO Predicted change in Energy=-1.235504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 -1.530344 3 8 0 0.000000 0.000000 1.530344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 O 1.530344 0.000000 3 O 1.530344 3.060689 0.000000 Stoichiometry O2Si Framework group D*H[O(Si),C*(O.O)] 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 14 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.530344 3 8 0 0.000000 0.000000 -1.530344 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.7456982 6.7456982 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 2 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 11 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 88.5221417658 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 49 RedAO= T EigKep= 1.55D-02 NBF= 15 2 4 4 1 11 6 6 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 4 4 1 11 6 6 Initial guess from the checkpoint file: "H:\1st year lab comp\SiO201543506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (DLTU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+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=1654957. 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) = -439.927882561 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0053 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 14 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.011494963 3 8 0.000000000 0.000000000 -0.011494963 ------------------------------------------------------------------- Cartesian Forces: Max 0.011494963 RMS 0.005418777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011494963 RMS 0.008128166 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= -1.44D-02 DEPred=-1.24D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D-01 6.4184D-01 Trust test= 1.17D+00 RLast= 2.14D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.46640 R2 -0.02618 0.46640 A1 0.00000 0.00000 0.04202 A2 0.00000 0.00000 0.00000 0.04202 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.04202 0.44023 0.49258 RFO step: Lambda= 0.00000000D+00 EMin= 4.20159733D-02 Quartic linear search produced a step of 0.13291. Iteration 1 RMS(Cart)= 0.01421830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.55D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89193 -0.01149 -0.02011 0.00000 -0.02011 2.87182 R2 2.89193 -0.01149 -0.02011 0.00000 -0.02011 2.87182 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011495 0.000450 NO RMS Force 0.008128 0.000300 NO Maximum Displacement 0.020108 0.001800 NO RMS Displacement 0.014218 0.001200 NO Predicted change in Energy=-2.842826D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 -1.519704 3 8 0 0.000000 0.000000 1.519704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 O 1.519704 0.000000 3 O 1.519704 3.039408 0.000000 Stoichiometry O2Si Framework group D*H[O(Si),C*(O.O)] 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 14 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.519704 3 8 0 0.000000 0.000000 -1.519704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.8404919 6.8404919 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 2 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 11 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 89.1419493331 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 49 RedAO= T EigKep= 1.51D-02 NBF= 15 2 4 4 1 11 6 6 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 4 4 1 11 6 6 Initial guess from the checkpoint file: "H:\1st year lab comp\SiO201543506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (SGU) (SGU) (DLTU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 7.78D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+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=1654957. 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) = -439.928114594 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0052 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 14 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000076152 3 8 0.000000000 0.000000000 0.000076152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076152 RMS 0.000035898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076152 RMS 0.000053847 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-04 DEPred=-2.84D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 8.4853D-01 8.5310D-02 Trust test= 8.16D-01 RLast= 2.84D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.53402 R2 0.04144 0.53402 A1 0.00000 0.00000 0.04202 A2 0.00000 0.00000 0.00000 0.04202 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.04202 0.49258 0.57546 RFO step: Lambda= 0.00000000D+00 EMin= 4.20159733D-02 Quartic linear search produced a step of -0.00638. Iteration 1 RMS(Cart)= 0.00009074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.53D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87182 0.00008 0.00013 0.00000 0.00013 2.87195 R2 2.87182 0.00008 0.00013 0.00000 0.00013 2.87195 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.006806D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5197 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 -1.519704 3 8 0 0.000000 0.000000 1.519704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 O 1.519704 0.000000 3 O 1.519704 3.039408 0.000000 Stoichiometry O2Si Framework group D*H[O(Si),C*(O.O)] 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 14 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.519704 3 8 0 0.000000 0.000000 -1.519704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.8404919 6.8404919 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -66.21704 -19.17898 -19.17897 -5.36908 -3.72943 Alpha occ. eigenvalues -- -3.72943 -3.72302 -0.99087 -0.96494 -0.46691 Alpha occ. eigenvalues -- -0.39300 -0.38144 -0.38144 -0.33864 -0.33864 Alpha virt. eigenvalues -- -0.13016 -0.02834 -0.02834 0.13368 0.21803 Alpha virt. eigenvalues -- 0.21876 0.21876 0.53019 0.53020 0.63802 Alpha virt. eigenvalues -- 0.64025 0.64025 0.79275 0.92145 0.92145 Alpha virt. eigenvalues -- 0.94781 1.01909 1.01909 1.09218 1.34375 Alpha virt. eigenvalues -- 1.37370 1.77318 1.77318 1.81484 1.81484 Alpha virt. eigenvalues -- 1.85403 1.85403 2.22539 2.22539 2.72221 Alpha virt. eigenvalues -- 2.83222 2.89374 3.54776 3.79944 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (PIU)--O Eigenvalues -- -66.21704 -19.17898 -19.17897 -5.36908 -3.72943 1 1 Si 1S 0.99659 0.00000 0.00002 -0.26799 0.00000 2 2S 0.01282 0.00000 -0.00020 1.02374 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99181 5 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 6 3S -0.02806 0.00000 0.00110 0.08074 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03050 9 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 10 4S 0.00433 0.00000 -0.00138 -0.01556 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00844 13 4PZ 0.00000 -0.00209 0.00000 0.00000 0.00000 14 5XX 0.00971 0.00000 -0.00049 -0.01986 0.00000 15 5YY 0.00971 0.00000 -0.00049 -0.01986 0.00000 16 5ZZ 0.00900 0.00000 -0.00009 -0.01658 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.00002 0.70201 0.70210 -0.00050 0.00000 21 2S -0.00008 0.01817 0.01848 0.00080 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00049 24 2PZ 0.00020 -0.00066 -0.00059 -0.00142 0.00000 25 3S 0.00053 0.00833 0.00663 -0.00281 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.00084 28 3PZ -0.00066 0.00002 0.00001 0.00297 0.00000 29 4XX 0.00011 -0.00568 -0.00541 -0.00039 0.00000 30 4YY 0.00011 -0.00568 -0.00541 -0.00039 0.00000 31 4ZZ 0.00004 -0.00567 -0.00542 0.00078 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00017 35 3 O 1S 0.00002 -0.70201 0.70210 -0.00050 0.00000 36 2S -0.00008 -0.01817 0.01848 0.00080 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00049 39 2PZ -0.00020 -0.00066 0.00059 0.00142 0.00000 40 3S 0.00053 -0.00833 0.00663 -0.00281 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 -0.00084 43 3PZ 0.00066 0.00002 -0.00001 -0.00297 0.00000 44 4XX 0.00011 0.00568 -0.00541 -0.00039 0.00000 45 4YY 0.00011 0.00568 -0.00541 -0.00039 0.00000 46 4ZZ 0.00004 0.00567 -0.00542 0.00078 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00017 6 7 8 9 10 (PIU)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -3.72943 -3.72302 -0.99087 -0.96494 -0.46691 1 1 Si 1S 0.00000 0.00000 0.03269 0.00000 0.05234 2 2S 0.00000 0.00000 -0.15206 0.00000 -0.23284 3 2PX 0.99181 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.98992 0.00000 -0.12975 0.00000 6 3S 0.00000 0.00000 0.27166 0.00000 0.61142 7 3PX 0.03050 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.04008 0.00000 0.19886 0.00000 10 4S 0.00000 0.00000 -0.00248 0.00000 0.09349 11 4PX -0.00844 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00463 0.00000 -0.02309 0.00000 14 5XX 0.00000 0.00000 -0.04790 0.00000 -0.04070 15 5YY 0.00000 0.00000 -0.04790 0.00000 -0.04070 16 5ZZ 0.00000 0.00000 0.08987 0.00000 0.00654 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 O 1S 0.00000 -0.00144 -0.14889 -0.15502 0.07291 21 2S 0.00000 0.00432 0.33449 0.35189 -0.15452 22 2PX 0.00049 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00477 -0.08767 -0.08633 -0.32199 25 3S 0.00000 -0.01188 0.28613 0.30797 -0.32045 26 3PX -0.00084 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00493 -0.01698 -0.02387 -0.16078 29 4XX 0.00000 0.00027 -0.00266 -0.00297 0.00333 30 4YY 0.00000 0.00027 -0.00266 -0.00297 0.00333 31 4ZZ 0.00000 0.00446 0.00614 0.02034 0.02438 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00017 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00144 -0.14889 0.15502 0.07291 36 2S 0.00000 -0.00432 0.33449 -0.35189 -0.15452 37 2PX 0.00049 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.00477 0.08767 -0.08633 0.32199 40 3S 0.00000 0.01188 0.28613 -0.30797 -0.32045 41 3PX -0.00084 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00493 0.01698 -0.02387 0.16078 44 4XX 0.00000 -0.00027 -0.00266 0.00297 0.00333 45 4YY 0.00000 -0.00027 -0.00266 0.00297 0.00333 46 4ZZ 0.00000 -0.00446 0.00614 -0.02034 0.02438 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00017 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -0.39300 -0.38144 -0.38144 -0.33864 -0.33864 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.13911 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.13911 0.00000 0.00000 5 2PZ 0.16250 0.00000 0.00000 0.00000 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5ZZ 0.01695 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.03157 19 5YZ 0.00000 0.00000 0.00000 0.03157 20 2 O 1S -0.00142 0.00000 0.00000 0.00000 2.07912 21 2S 0.01853 0.00000 0.00000 0.00000 -0.04418 22 2PX 0.00000 0.00000 0.01506 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.01506 0.00000 24 2PZ 0.00576 0.00000 0.00000 0.00000 0.00000 25 3S 0.02161 0.00000 0.00000 0.00000 -0.03842 26 3PX 0.00000 0.00000 0.02731 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.02731 0.00000 28 3PZ 0.00247 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00011 0.00000 0.00000 0.00000 -0.00045 30 4YY -0.00011 0.00000 0.00000 0.00000 -0.00045 31 4ZZ 0.00066 0.00000 0.00000 0.00000 -0.00058 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00162 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00162 0.00000 35 3 O 1S -0.00142 0.00000 0.00000 0.00000 0.00000 36 2S 0.01853 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.01506 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.01506 0.00000 39 2PZ 0.00576 0.00000 0.00000 0.00000 0.00000 40 3S 0.02161 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.02731 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.02731 0.00000 43 3PZ 0.00247 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00011 0.00000 0.00000 0.00000 0.00000 45 4YY -0.00011 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00066 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00162 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00162 0.00000 21 22 23 24 25 21 2S 0.53942 22 2PX 0.00000 0.67834 23 2PY 0.00000 0.00000 0.67834 24 2PZ 0.00000 0.00000 0.00000 0.59861 25 3S 0.42384 0.00000 0.00000 0.00000 0.67842 26 3PX 0.00000 0.23904 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.23904 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.14517 0.00000 29 4XX -0.00289 0.00000 0.00000 0.00000 -0.00392 30 4YY -0.00289 0.00000 0.00000 0.00000 -0.00392 31 4ZZ 0.00272 0.00000 0.00000 0.00000 -0.00965 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00002 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00002 0.00000 0.00000 0.00000 0.00070 41 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 43 3PZ -0.00005 0.00000 0.00000 -0.00040 -0.00019 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00005 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.33627 27 3PY 0.00000 0.33627 28 3PZ 0.00000 0.00000 0.14213 29 4XX 0.00000 0.00000 0.00000 0.00018 30 4YY 0.00000 0.00000 0.00000 0.00006 0.00018 31 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00004 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00005 0.00000 0.00000 37 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.00040 0.00000 0.00000 40 3S 0.00000 0.00000 -0.00019 0.00000 0.00000 41 3PX -0.00109 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.00109 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 -0.00345 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 -0.00009 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00389 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00220 34 4YZ 0.00000 0.00000 0.00000 0.00220 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 2.07912 36 2S 0.00000 0.00000 0.00000 0.00000 -0.04418 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00005 0.00000 0.00000 0.00000 -0.03842 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00045 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00045 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00058 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.53942 37 2PX 0.00000 0.67834 38 2PY 0.00000 0.00000 0.67834 39 2PZ 0.00000 0.00000 0.00000 0.59861 40 3S 0.42384 0.00000 0.00000 0.00000 0.67842 41 3PX 0.00000 0.23904 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.23904 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.14517 0.00000 44 4XX -0.00289 0.00000 0.00000 0.00000 -0.00392 45 4YY -0.00289 0.00000 0.00000 0.00000 -0.00392 46 4ZZ 0.00272 0.00000 0.00000 0.00000 -0.00965 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.33627 42 3PY 0.00000 0.33627 43 3PZ 0.00000 0.00000 0.14213 44 4XX 0.00000 0.00000 0.00000 0.00018 45 4YY 0.00000 0.00000 0.00000 0.00006 0.00018 46 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00004 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 4ZZ 0.00389 47 4XY 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00220 49 4YZ 0.00000 0.00000 0.00000 0.00220 Gross orbital populations: 1 1 1 Si 1S 1.99872 2 2S 1.99123 3 2PX 1.98683 4 2PY 1.98683 5 2PZ 1.98998 6 3S 1.02760 7 3PX 0.44140 8 3PY 0.44140 9 3PZ 0.59853 10 4S 0.04728 11 4PX 0.15544 12 4PY 0.15544 13 4PZ -0.01099 14 5XX -0.06779 15 5YY -0.06779 16 5ZZ 0.13643 17 5XY 0.00000 18 5XZ 0.11955 19 5YZ 0.11955 20 2 O 1S 1.99284 21 2S 0.94436 22 2PX 0.96184 23 2PY 0.96184 24 2PZ 0.87805 25 3S 0.93011 26 3PX 0.67962 27 3PY 0.67962 28 3PZ 0.42846 29 4XX -0.00677 30 4YY -0.00677 31 4ZZ 0.01811 32 4XY 0.00000 33 4XZ 0.00692 34 4YZ 0.00692 35 3 O 1S 1.99284 36 2S 0.94436 37 2PX 0.96184 38 2PY 0.96184 39 2PZ 0.87805 40 3S 0.93011 41 3PX 0.67962 42 3PY 0.67962 43 3PZ 0.42846 44 4XX -0.00677 45 4YY -0.00677 46 4ZZ 0.01811 47 4XY 0.00000 48 4XZ 0.00692 49 4YZ 0.00692 Condensed to atoms (all electrons): 1 2 3 1 Si 12.007510 0.521066 0.521066 2 O 0.521066 7.960761 -0.006648 3 O 0.521066 -0.006648 7.960761 Mulliken charges: 1 1 Si 0.950358 2 O -0.475179 3 O -0.475179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.950358 2 O -0.475179 3 O -0.475179 Electronic spatial extent (au): = 184.6847 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= -19.7491 YY= -19.7491 ZZ= -31.4209 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8906 YY= 3.8906 ZZ= -7.7812 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= -19.1280 YYYY= -19.1280 ZZZZ= -193.7089 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.3760 XXZZ= -33.4150 YYZZ= -33.4150 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.914194933308D+01 E-N=-1.223056897656D+03 KE= 4.376684358578D+02 Symmetry AG KE= 2.792154503833D+02 Symmetry B1G KE= 7.428651411472D-34 Symmetry B2G KE= 4.435054284260D+00 Symmetry B3G KE= 4.435054284261D+00 Symmetry AU KE= 7.852158227286D-35 Symmetry B1U KE= 9.343905815092D+01 Symmetry B2U KE= 2.807190937752D+01 Symmetry B3U KE= 2.807190937752D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -66.217040 92.106922 2 (SGU)--O -19.178978 29.030867 3 (SGG)--O -19.178966 29.034642 4 (SGG)--O -5.369076 13.109831 5 (PIU)--O -3.729431 12.153832 6 (PIU)--O -3.729431 12.153832 7 (SGU)--O -3.723021 12.111334 8 (SGG)--O -0.990867 2.818563 9 (SGU)--O -0.964943 2.971469 10 (SGG)--O -0.466910 2.537768 11 (SGU)--O -0.392999 2.605860 12 (PIU)--O -0.381437 1.882123 13 (PIU)--O -0.381437 1.882123 14 (PIG)--O -0.338637 2.217527 15 (PIG)--O -0.338637 2.217527 16 (SGG)--V -0.130163 1.618074 17 (PIU)--V -0.028336 1.697217 18 (PIU)--V -0.028336 1.697217 19 (SGU)--V 0.133675 0.760409 20 (SGG)--V 0.218027 1.892892 21 (PIU)--V 0.218757 1.463462 22 (PIU)--V 0.218757 1.463462 23 (DLTG)--V 0.530195 1.566470 24 (DLTG)--V 0.530195 1.566470 25 (SGU)--V 0.638020 4.239357 26 (PIG)--V 0.640246 2.413197 27 (PIG)--V 0.640246 2.413197 28 (SGG)--V 0.792755 2.135481 29 (PIG)--V 0.921454 3.018953 30 (PIG)--V 0.921454 3.018953 31 (SGU)--V 0.947813 3.097667 32 (PIU)--V 1.019089 3.541165 33 (PIU)--V 1.019089 3.541165 34 (SGG)--V 1.092178 1.996603 35 (SGG)--V 1.343745 4.599310 36 (SGU)--V 1.373705 2.433200 37 (DLTU)--V 1.773183 2.800020 38 (DLTU)--V 1.773183 2.800020 39 (DLTG)--V 1.814835 2.849056 40 (DLTG)--V 1.814835 2.849056 41 (PIU)--V 1.854029 3.063741 42 (PIU)--V 1.854029 3.063741 43 (PIG)--V 2.225389 3.428496 44 (PIG)--V 2.225389 3.428496 45 (SGU)--V 2.722213 4.705689 46 (SGG)--V 2.832224 4.882991 47 (SGG)--V 2.893744 7.943945 48 (SGG)--V 3.547762 9.764362 49 (SGU)--V 3.799439 10.338263 Total kinetic energy from orbitals= 4.376684358578D+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: sio2 Storage needed: 7519 in NPA, 9779 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -64.09668 2 Si 1 S Cor( 2S) 1.99977 -7.40013 3 Si 1 S Val( 3S) 0.69167 -0.27285 4 Si 1 S Ryd( 4S) 0.00278 0.71359 5 Si 1 S Ryd( 5S) 0.00000 2.37709 6 Si 1 px Cor( 2p) 1.99983 -3.72662 7 Si 1 px Val( 3p) 0.46692 -0.09621 8 Si 1 px Ryd( 4p) 0.00126 0.23980 9 Si 1 py Cor( 2p) 1.99983 -3.72662 10 Si 1 py Val( 3p) 0.46692 -0.09621 11 Si 1 py Ryd( 4p) 0.00126 0.23980 12 Si 1 pz Cor( 2p) 1.99937 -3.70393 13 Si 1 pz Val( 3p) 0.31357 0.21714 14 Si 1 pz Ryd( 4p) 0.01677 0.62979 15 Si 1 dxy Ryd( 3d) 0.00000 0.54911 16 Si 1 dxz Ryd( 3d) 0.02611 0.91382 17 Si 1 dyz Ryd( 3d) 0.02611 0.91382 18 Si 1 dx2y2 Ryd( 3d) 0.00000 0.54911 19 Si 1 dz2 Ryd( 3d) 0.00523 1.50578 20 O 2 S Cor( 1S) 1.99995 -18.95777 21 O 2 S Val( 2S) 1.87783 -1.04644 22 O 2 S Ryd( 3S) 0.00218 1.70118 23 O 2 S Ryd( 4S) 0.00016 3.34732 24 O 2 px Val( 2p) 1.74739 -0.30807 25 O 2 px Ryd( 3p) 0.00103 0.92372 26 O 2 py Val( 2p) 1.74739 -0.30807 27 O 2 py Ryd( 3p) 0.00103 0.92372 28 O 2 pz Val( 2p) 1.59842 -0.37113 29 O 2 pz Ryd( 3p) 0.00044 0.92367 30 O 2 dxy Ryd( 3d) 0.00000 1.78455 31 O 2 dxz Ryd( 3d) 0.00452 1.91951 32 O 2 dyz Ryd( 3d) 0.00452 1.91951 33 O 2 dx2y2 Ryd( 3d) 0.00000 1.78455 34 O 2 dz2 Ryd( 3d) 0.00645 2.27944 35 O 3 S Cor( 1S) 1.99995 -18.95777 36 O 3 S Val( 2S) 1.87783 -1.04644 37 O 3 S Ryd( 3S) 0.00218 1.70118 38 O 3 S Ryd( 4S) 0.00016 3.34732 39 O 3 px Val( 2p) 1.74739 -0.30807 40 O 3 px Ryd( 3p) 0.00103 0.92372 41 O 3 py Val( 2p) 1.74739 -0.30807 42 O 3 py Ryd( 3p) 0.00103 0.92372 43 O 3 pz Val( 2p) 1.59842 -0.37113 44 O 3 pz Ryd( 3p) 0.00044 0.92367 45 O 3 dxy Ryd( 3d) 0.00000 1.78455 46 O 3 dxz Ryd( 3d) 0.00452 1.91951 47 O 3 dyz Ryd( 3d) 0.00452 1.91951 48 O 3 dx2y2 Ryd( 3d) 0.00000 1.78455 49 O 3 dz2 Ryd( 3d) 0.00645 2.27944 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.98262 9.99880 1.93907 0.07951 12.01738 O 2 -0.99131 1.99995 6.97103 0.02033 8.99131 O 3 -0.99131 1.99995 6.97103 0.02033 8.99131 ======================================================================= * Total * 0.00000 13.99869 15.88113 0.12018 30.00000 Natural Population -------------------------------------------------------- Core 13.99869 ( 99.9906% of 14) Valence 15.88113 ( 99.2571% of 16) Natural Minimal Basis 29.87982 ( 99.5994% of 30) Natural Rydberg Basis 0.12018 ( 0.4006% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.69)3p( 1.25)3d( 0.06)4p( 0.02) O 2 [core]2S( 1.88)2p( 5.09)3d( 0.02) O 3 [core]2S( 1.88)2p( 5.09)3d( 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 29.35440 0.64560 7 4 0 4 2 2 0.51 2(2) 1.90 29.35440 0.64560 7 4 0 4 2 2 0.51 3(1) 1.80 29.35440 0.64560 7 4 0 4 2 2 0.51 4(2) 1.80 29.35440 0.64560 7 4 0 4 2 2 0.51 5(1) 1.70 28.86028 1.13972 7 2 0 6 0 2 0.51 6(2) 1.70 28.86028 1.13972 7 2 0 6 0 2 0.51 7(1) 1.60 28.86028 1.13972 7 2 0 6 0 2 0.51 8(2) 1.60 28.86028 1.13972 7 2 0 6 0 2 0.51 9(1) 1.50 27.97482 2.02518 7 0 0 8 0 4 1.51 10(2) 1.50 27.97482 2.02518 7 0 0 8 0 4 1.51 11(1) 1.90 29.35440 0.64560 7 4 0 4 2 2 0.51 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99869 ( 99.991% of 14) Valence Lewis 15.35571 ( 95.973% of 16) ================== ============================ Total Lewis 29.35440 ( 97.848% of 30) ----------------------------------------------------- Valence non-Lewis 0.53432 ( 1.781% of 30) Rydberg non-Lewis 0.11128 ( 0.371% of 30) ================== ============================ Total non-Lewis 0.64560 ( 2.152% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97049) BD ( 1)Si 1 - O 2 ( 23.23%) 0.4820*Si 1 s( 49.73%)p 1.01( 50.00%)d 0.01( 0.27%) 0.0000 0.0000 -0.7052 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6891 0.1587 0.0000 0.0000 0.0000 0.0000 -0.0521 ( 76.77%) 0.8762* O 2 s( 18.17%)p 4.48( 81.45%)d 0.02( 0.38%) 0.0000 -0.4251 0.0322 0.0032 0.0000 0.0000 0.0000 0.0000 0.9025 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0618 2. (1.99882) BD ( 2)Si 1 - O 2 ( 13.76%) 0.3709*Si 1 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9777 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.0000 0.0000 ( 86.24%) 0.9287* O 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0000 0.0000 3. (1.99882) BD ( 3)Si 1 - O 2 ( 13.76%) 0.3709*Si 1 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9777 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.0000 0.0000 0.0000 ( 86.24%) 0.9287* O 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0000 0.0000 0.0000 4. (1.97049) BD ( 1)Si 1 - O 3 ( 23.23%) 0.4820*Si 1 s( 49.73%)p 1.01( 50.00%)d 0.01( 0.27%) 0.0000 0.0000 0.7052 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6891 0.1587 0.0000 0.0000 0.0000 0.0000 0.0521 ( 76.77%) 0.8762* O 3 s( 18.17%)p 4.48( 81.45%)d 0.02( 0.38%) 0.0000 0.4251 -0.0322 -0.0032 0.0000 0.0000 0.0000 0.0000 0.9025 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0618 5. (2.00000) CR ( 1)Si 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 6. (1.99977) CR ( 2)Si 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 7. (1.99983) CR ( 3)Si 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 8. (1.99983) CR ( 4)Si 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 9. (1.99937) CR ( 5)Si 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 10. (1.99995) CR ( 1) O 2 s(100.00%) 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 11. (1.99995) CR ( 1) O 3 s(100.00%) 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 12. (1.95678) LP ( 1) O 2 s( 81.88%)p 0.22( 18.12%)d 0.00( 0.00%) -0.0001 0.9048 0.0123 0.0007 0.0000 0.0000 0.0000 0.0000 0.4257 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0007 13. (1.95678) LP ( 1) O 3 s( 81.88%)p 0.22( 18.12%)d 0.00( 0.00%) -0.0001 0.9048 0.0123 0.0007 0.0000 0.0000 0.0000 0.0000 -0.4257 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0007 14. (1.75176) LP ( 2) O 3 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 0.0000 0.0000 0.0000 15. (1.75176) LP ( 3) O 3 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0001 0.0000 0.0000 0.0000 0.0000 0.0500 0.0000 0.0000 16. (0.04445) RY*( 1)Si 1 s( 0.00%)p 1.00( 4.15%)d23.11( 95.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2034 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9790 0.0000 0.0000 0.0000 17. (0.04445) RY*( 2)Si 1 s( 0.00%)p 1.00( 4.15%)d23.11( 95.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2034 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.9790 0.0000 0.0000 18. (0.01060) RY*( 3)Si 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 0.0000 0.2244 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00507) RY*( 4)Si 1 s( 55.90%)p 0.00( 0.00%)d 0.79( 44.10%) 0.0000 0.0000 0.0558 0.7456 -0.0007 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 -0.6641 20. (0.00003) RY*( 5)Si 1 s( 45.76%)p 0.00( 0.00%)d 1.19( 54.24%) 21. (0.00001) RY*( 6)Si 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 8)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 9)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10)Si 1 s( 98.88%)p 0.00( 0.00%)d 0.01( 1.12%) 26. (0.00120) RY*( 1) O 2 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0000 0.0000 0.0145 0.9335 0.0000 0.0000 0.0000 0.0000 0.0000 0.3582 0.0000 0.0000 0.0000 27. (0.00120) RY*( 2) O 2 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.9335 0.0000 0.0000 0.0000 0.0000 0.3582 0.0000 0.0000 28. (0.00079) RY*( 3) O 2 s( 33.31%)p 1.13( 37.49%)d 0.88( 29.21%) 0.0000 -0.0185 -0.3944 0.4209 0.0000 0.0000 0.0000 0.0000 0.0423 0.6108 0.0000 0.0000 0.0000 0.0000 0.5404 29. (0.00009) RY*( 4) O 2 s( 9.20%)p 6.06( 55.72%)d 3.81( 35.08%) 30. (0.00006) RY*( 5) O 2 s( 93.22%)p 0.01( 1.01%)d 0.06( 5.76%) 31. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 33. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 34. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00001) RY*(10) O 2 s( 64.23%)p 0.10( 6.21%)d 0.46( 29.57%) 36. (0.00118) RY*( 1) O 3 s( 0.00%)p 1.00( 87.18%)d 0.15( 12.82%) 0.0000 0.0000 0.0000 0.0000 0.0178 0.9335 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3580 0.0000 0.0000 0.0000 37. (0.00118) RY*( 2) O 3 s( 0.00%)p 1.00( 87.18%)d 0.15( 12.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.9335 0.0000 0.0000 0.0000 0.0000 -0.3580 0.0000 0.0000 38. (0.00079) RY*( 3) O 3 s( 33.31%)p 1.13( 37.49%)d 0.88( 29.21%) 0.0000 -0.0185 -0.3944 0.4209 0.0000 0.0000 0.0000 0.0000 -0.0423 -0.6108 0.0000 0.0000 0.0000 0.0000 0.5404 39. (0.00009) RY*( 4) O 3 s( 9.20%)p 6.06( 55.72%)d 3.81( 35.08%) 40. (0.00006) RY*( 5) O 3 s( 93.22%)p 0.01( 1.01%)d 0.06( 5.76%) 41. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 43. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 44. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00001) RY*(10) O 3 s( 64.23%)p 0.10( 6.21%)d 0.46( 29.57%) 46. (0.06441) BD*( 1)Si 1 - O 2 ( 76.77%) 0.8762*Si 1 s( 49.73%)p 1.01( 50.00%)d 0.01( 0.27%) 0.0000 0.0000 -0.7052 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6891 0.1587 0.0000 0.0000 0.0000 0.0000 -0.0521 ( 23.23%) -0.4820* O 2 s( 18.17%)p 4.48( 81.45%)d 0.02( 0.38%) 0.0000 -0.4251 0.0322 0.0032 0.0000 0.0000 0.0000 0.0000 0.9025 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0618 47. (0.20275) BD*( 2)Si 1 - O 2 ( 86.24%) 0.9287*Si 1 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9777 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.0000 0.0000 ( 13.76%) -0.3709* O 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0000 0.0000 48. (0.20275) BD*( 3)Si 1 - O 2 ( 86.24%) 0.9287*Si 1 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9777 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.0000 0.0000 0.0000 ( 13.76%) -0.3709* O 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0000 0.0000 0.0000 49. (0.06441) BD*( 1)Si 1 - O 3 ( 76.77%) 0.8762*Si 1 s( 49.73%)p 1.01( 50.00%)d 0.01( 0.27%) 0.0000 0.0000 0.7052 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6891 0.1587 0.0000 0.0000 0.0000 0.0000 0.0521 ( 23.23%) -0.4820* O 3 s( 18.17%)p 4.48( 81.45%)d 0.02( 0.38%) 0.0000 0.4251 -0.0322 -0.0032 0.0000 0.0000 0.0000 0.0000 0.9025 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0618 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 ======================================================================================== 2. BD ( 2)Si 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 3)Si 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 47. BD*( 2)Si 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 48. BD*( 3)Si 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - O 2 / 18. RY*( 3)Si 1 2.12 1.31 0.047 1. BD ( 1)Si 1 - O 2 / 19. RY*( 4)Si 1 1.09 1.86 0.040 1. BD ( 1)Si 1 - O 2 / 38. RY*( 3) O 3 0.65 2.45 0.036 1. BD ( 1)Si 1 - O 2 / 49. BD*( 1)Si 1 - O 3 7.55 1.03 0.079 2. BD ( 2)Si 1 - O 2 / 37. RY*( 2) O 3 1.06 1.44 0.035 3. BD ( 3)Si 1 - O 2 / 36. RY*( 1) O 3 1.06 1.44 0.035 4. BD ( 1)Si 1 - O 3 / 18. RY*( 3)Si 1 2.12 1.31 0.047 4. BD ( 1)Si 1 - O 3 / 19. RY*( 4)Si 1 1.09 1.86 0.040 4. BD ( 1)Si 1 - O 3 / 28. RY*( 3) O 2 0.65 2.45 0.036 4. BD ( 1)Si 1 - O 3 / 46. BD*( 1)Si 1 - O 2 7.55 1.03 0.079 6. CR ( 2)Si 1 / 46. BD*( 1)Si 1 - O 2 0.69 7.66 0.066 6. CR ( 2)Si 1 / 49. BD*( 1)Si 1 - O 3 0.69 7.66 0.066 7. CR ( 3)Si 1 / 48. BD*( 3)Si 1 - O 2 0.75 3.72 0.050 8. CR ( 4)Si 1 / 47. BD*( 2)Si 1 - O 2 0.75 3.72 0.050 9. CR ( 5)Si 1 / 46. BD*( 1)Si 1 - O 2 1.63 3.96 0.073 9. CR ( 5)Si 1 / 49. BD*( 1)Si 1 - O 3 1.63 3.96 0.073 10. CR ( 1) O 2 / 18. RY*( 3)Si 1 0.91 19.50 0.119 10. CR ( 1) O 2 / 49. BD*( 1)Si 1 - O 3 1.55 19.22 0.157 11. CR ( 1) O 3 / 18. RY*( 3)Si 1 0.91 19.50 0.119 11. CR ( 1) O 3 / 46. BD*( 1)Si 1 - O 2 1.55 19.22 0.157 12. LP ( 1) O 2 / 18. RY*( 3)Si 1 1.90 1.43 0.047 12. LP ( 1) O 2 / 19. RY*( 4)Si 1 0.98 1.98 0.040 12. LP ( 1) O 2 / 46. BD*( 1)Si 1 - O 2 4.38 1.15 0.064 12. LP ( 1) O 2 / 49. BD*( 1)Si 1 - O 3 11.46 1.15 0.103 13. LP ( 1) O 3 / 18. RY*( 3)Si 1 1.90 1.43 0.047 13. LP ( 1) O 3 / 19. RY*( 4)Si 1 0.98 1.98 0.040 13. LP ( 1) O 3 / 46. BD*( 1)Si 1 - O 2 11.46 1.15 0.103 13. LP ( 1) O 3 / 49. BD*( 1)Si 1 - O 3 4.38 1.15 0.064 14. LP ( 2) O 3 / 16. RY*( 1)Si 1 13.11 1.18 0.117 14. LP ( 2) O 3 / 21. RY*( 6)Si 1 0.69 0.56 0.019 14. LP ( 2) O 3 / 42. RY*( 7) O 3 0.66 2.08 0.035 14. LP ( 2) O 3 / 48. BD*( 3)Si 1 - O 2 30.61 0.30 0.087 15. LP ( 3) O 3 / 17. RY*( 2)Si 1 13.11 1.18 0.117 15. LP ( 3) O 3 / 22. RY*( 7)Si 1 0.69 0.56 0.019 15. LP ( 3) O 3 / 43. RY*( 8) O 3 0.66 2.08 0.035 15. LP ( 3) O 3 / 47. BD*( 2)Si 1 - O 2 30.61 0.30 0.087 47. BD*( 2)Si 1 - O 2 / 17. RY*( 2)Si 1 8.14 0.88 0.215 47. BD*( 2)Si 1 - O 2 / 22. RY*( 7)Si 1 1.49 0.25 0.054 47. BD*( 2)Si 1 - O 2 / 33. RY*( 8) O 2 0.63 1.78 0.094 48. BD*( 3)Si 1 - O 2 / 16. RY*( 1)Si 1 8.14 0.88 0.215 48. BD*( 3)Si 1 - O 2 / 21. RY*( 6)Si 1 1.49 0.25 0.054 48. BD*( 3)Si 1 - O 2 / 32. RY*( 7) O 2 0.63 1.78 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2Si) 1. BD ( 1)Si 1 - O 2 1.97049 -0.76599 49(g),18(g),19(g),38(v) 2. BD ( 2)Si 1 - O 2 1.99882 -0.36329 37(v) 3. BD ( 3)Si 1 - O 2 1.99882 -0.36329 36(v) 4. BD ( 1)Si 1 - O 3 1.97049 -0.76599 46(g),18(g),19(g),28(v) 5. CR ( 1)Si 1 2.00000 -64.09668 6. CR ( 2)Si 1 1.99977 -7.40009 46(g),49(g) 7. CR ( 3)Si 1 1.99983 -3.72661 48(g) 8. CR ( 4)Si 1 1.99983 -3.72661 47(g) 9. CR ( 5)Si 1 1.99937 -3.70393 46(g),49(g) 10. CR ( 1) O 2 1.99995 -18.95812 49(v),18(v) 11. CR ( 1) O 3 1.99995 -18.95812 46(v),18(v) 12. LP ( 1) O 2 1.95678 -0.88532 49(v),46(g),18(v),19(v) 13. LP ( 1) O 3 1.95678 -0.88532 46(v),49(g),18(v),19(v) 14. LP ( 2) O 3 1.75176 -0.30959 48(v),16(v),21(v),42(g) 15. LP ( 3) O 3 1.75176 -0.30959 47(v),17(v),22(v),43(g) 16. RY*( 1)Si 1 0.04445 0.87166 17. RY*( 2)Si 1 0.04445 0.87166 18. RY*( 3)Si 1 0.01060 0.54173 19. RY*( 4)Si 1 0.00507 1.09115 20. RY*( 5)Si 1 0.00003 1.27478 21. RY*( 6)Si 1 0.00001 0.24610 22. RY*( 7)Si 1 0.00001 0.24610 23. RY*( 8)Si 1 0.00000 0.54911 24. RY*( 9)Si 1 0.00000 0.54911 25. RY*( 10)Si 1 0.00000 2.19824 26. RY*( 1) O 2 0.00120 1.07343 27. RY*( 2) O 2 0.00120 1.07343 28. RY*( 3) O 2 0.00079 1.68190 29. RY*( 4) O 2 0.00009 1.32960 30. RY*( 5) O 2 0.00006 1.94289 31. RY*( 6) O 2 0.00000 1.78455 32. RY*( 7) O 2 0.00000 1.77144 33. RY*( 8) O 2 0.00000 1.77144 34. RY*( 9) O 2 0.00000 1.78455 35. RY*( 10) O 2 0.00001 3.30372 36. RY*( 1) O 3 0.00118 1.07329 37. RY*( 2) O 3 0.00118 1.07329 38. RY*( 3) O 3 0.00079 1.68190 39. RY*( 4) O 3 0.00009 1.32960 40. RY*( 5) O 3 0.00006 1.94289 41. RY*( 6) O 3 0.00000 1.78455 42. RY*( 7) O 3 0.00000 1.77146 43. RY*( 8) O 3 0.00000 1.77146 44. RY*( 9) O 3 0.00000 1.78455 45. RY*( 10) O 3 0.00001 3.30372 46. BD*( 1)Si 1 - O 2 0.06441 0.25989 47. BD*( 2)Si 1 - O 2 0.20275 -0.00677 17(g),22(g),33(g) 48. BD*( 3)Si 1 - O 2 0.20275 -0.00677 16(g),21(g),32(g) 49. BD*( 1)Si 1 - O 3 0.06441 0.25989 ------------------------------- Total Lewis 29.35440 ( 97.8480%) Valence non-Lewis 0.53432 ( 1.7811%) Rydberg non-Lewis 0.11128 ( 0.3709%) ------------------------------- Total unit 1 30.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-016|FOpt|RB3LYP|6-31G(d,p)|O2Si1|AMV301 8|07-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine pop=(full,nbo)||sio2||0,1|Si,0.,0.,0.|O,0.,0.,-1.5197 038702|O,0.,0.,1.5197038702||Version=EM64W-G09RevD.01|State=1-SGG|HF=- 439.9281146|RMSD=3.824e-009|RMSF=3.590e-005|Dipole=0.,0.,0.|Quadrupole =2.8925634,2.8925634,-5.7851267,0.,0.,0.|PG=D*H [O(Si1),C*(O1.O1)]||@ MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 11:30:52 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\1st year lab comp\SiO201543506.chk" ---- sio2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,0.,0.,0. O,0,0.,0.,-1.5197038702 O,0,0.,0.,1.5197038702 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5197 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 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 14 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 -1.519704 3 8 0 0.000000 0.000000 1.519704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Si 0.000000 2 O 1.519704 0.000000 3 O 1.519704 3.039408 0.000000 Stoichiometry O2Si Framework group D*H[O(Si),C*(O.O)] 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 14 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.519704 3 8 0 0.000000 0.000000 -1.519704 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 6.8404919 6.8404919 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 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 11 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 15 symmetry adapted basis functions of AG symmetry. There are 2 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 11 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 89.1419493331 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 49 RedAO= T EigKep= 1.51D-02 NBF= 15 2 4 4 1 11 6 6 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 4 4 1 11 6 6 Initial guess from the checkpoint file: "H:\1st year lab comp\SiO201543506.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1654957. 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) = -439.928114594 A.U. after 1 cycles NFock= 1 Conv=0.45D-09 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 49 NBasis= 49 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 49 NOA= 15 NOB= 15 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1626839. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.67D-15 1.11D-08 XBig12= 6.36D+01 5.20D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.67D-15 1.11D-08 XBig12= 2.67D+01 2.20D+00. 9 vectors produced by pass 2 Test12= 5.67D-15 1.11D-08 XBig12= 4.65D-01 2.65D-01. 9 vectors produced by pass 3 Test12= 5.67D-15 1.11D-08 XBig12= 1.87D-03 1.55D-02. 9 vectors produced by pass 4 Test12= 5.67D-15 1.11D-08 XBig12= 3.28D-06 5.84D-04. 7 vectors produced by pass 5 Test12= 5.67D-15 1.11D-08 XBig12= 2.39D-08 8.76D-05. 6 vectors produced by pass 6 Test12= 5.67D-15 1.11D-08 XBig12= 6.34D-11 3.03D-06. 1 vectors produced by pass 7 Test12= 5.67D-15 1.11D-08 XBig12= 1.82D-13 1.65D-07. 1 vectors produced by pass 8 Test12= 5.67D-15 1.11D-08 XBig12= 9.48D-16 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 60 with 9 vectors. Isotropic polarizability for W= 0.000000 23.04 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 (SGG) (SGU) (SGG) (SGG) (PIU) (PIU) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (PIG) (PIG) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (SGU) (DLTU) (DLTU) (DLTG) (DLTG) (PIU) (PIU) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -66.21704 -19.17898 -19.17897 -5.36908 -3.72943 Alpha occ. eigenvalues -- -3.72943 -3.72302 -0.99087 -0.96494 -0.46691 Alpha occ. eigenvalues -- -0.39300 -0.38144 -0.38144 -0.33864 -0.33864 Alpha virt. eigenvalues -- -0.13016 -0.02834 -0.02834 0.13368 0.21803 Alpha virt. eigenvalues -- 0.21876 0.21876 0.53019 0.53020 0.63802 Alpha virt. eigenvalues -- 0.64025 0.64025 0.79275 0.92145 0.92145 Alpha virt. eigenvalues -- 0.94781 1.01909 1.01909 1.09218 1.34375 Alpha virt. eigenvalues -- 1.37370 1.77318 1.77318 1.81484 1.81484 Alpha virt. eigenvalues -- 1.85403 1.85403 2.22539 2.22539 2.72221 Alpha virt. eigenvalues -- 2.83222 2.89374 3.54776 3.79944 Molecular Orbital Coefficients: 1 2 3 4 5 (SGG)--O (SGU)--O (SGG)--O (SGG)--O (PIU)--O Eigenvalues -- -66.21704 -19.17898 -19.17897 -5.36908 -3.72943 1 1 Si 1S 0.99659 0.00000 0.00002 -0.26799 0.00000 2 2S 0.01282 0.00000 -0.00020 1.02374 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99181 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 6 3S -0.02806 0.00000 0.00110 0.08074 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03050 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 10 4S 0.00433 0.00000 -0.00138 -0.01556 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00844 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00209 0.00000 0.00000 0.00000 14 5XX 0.00971 0.00000 -0.00049 -0.01986 0.00000 15 5YY 0.00971 0.00000 -0.00049 -0.01986 0.00000 16 5ZZ 0.00900 0.00000 -0.00009 -0.01658 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 O 1S 0.00002 0.70201 0.70210 -0.00050 0.00000 21 2S -0.00008 0.01817 0.01848 0.00080 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00049 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00020 -0.00066 -0.00059 -0.00142 0.00000 25 3S 0.00053 0.00833 0.00663 -0.00281 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00084 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00066 0.00002 0.00001 0.00297 0.00000 29 4XX 0.00011 -0.00568 -0.00541 -0.00039 0.00000 30 4YY 0.00011 -0.00568 -0.00541 -0.00039 0.00000 31 4ZZ 0.00004 -0.00567 -0.00542 0.00078 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00017 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00002 -0.70201 0.70210 -0.00050 0.00000 36 2S -0.00008 -0.01817 0.01848 0.00080 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00049 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.00020 -0.00066 0.00059 0.00142 0.00000 40 3S 0.00053 -0.00833 0.00663 -0.00281 0.00000 41 3PX 0.00000 0.00000 0.00000 0.00000 -0.00084 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00066 0.00002 -0.00001 -0.00297 0.00000 44 4XX 0.00011 0.00568 -0.00541 -0.00039 0.00000 45 4YY 0.00011 0.00568 -0.00541 -0.00039 0.00000 46 4ZZ 0.00004 0.00567 -0.00542 0.00078 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00017 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (PIU)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O Eigenvalues -- -3.72943 -3.72302 -0.99087 -0.96494 -0.46691 1 1 Si 1S 0.00000 0.00000 0.03269 0.00000 0.05234 2 2S 0.00000 0.00000 -0.15206 0.00000 -0.23284 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.99181 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.98992 0.00000 -0.12975 0.00000 6 3S 0.00000 0.00000 0.27166 0.00000 0.61142 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.03050 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.04008 0.00000 0.19886 0.00000 10 4S 0.00000 0.00000 -0.00248 0.00000 0.09349 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00844 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00463 0.00000 -0.02309 0.00000 14 5XX 0.00000 0.00000 -0.04790 0.00000 -0.04070 15 5YY 0.00000 0.00000 -0.04790 0.00000 -0.04070 16 5ZZ 0.00000 0.00000 0.08987 0.00000 0.00654 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 O 1S 0.00000 -0.00144 -0.14889 -0.15502 0.07291 21 2S 0.00000 0.00432 0.33449 0.35189 -0.15452 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00049 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00477 -0.08767 -0.08633 -0.32199 25 3S 0.00000 -0.01188 0.28613 0.30797 -0.32045 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00084 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00493 -0.01698 -0.02387 -0.16078 29 4XX 0.00000 0.00027 -0.00266 -0.00297 0.00333 30 4YY 0.00000 0.00027 -0.00266 -0.00297 0.00333 31 4ZZ 0.00000 0.00446 0.00614 0.02034 0.02438 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ -0.00017 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00144 -0.14889 0.15502 0.07291 36 2S 0.00000 -0.00432 0.33449 -0.35189 -0.15452 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00049 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 -0.00477 0.08767 -0.08633 0.32199 40 3S 0.00000 0.01188 0.28613 -0.30797 -0.32045 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00084 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00493 0.01698 -0.02387 0.16078 44 4XX 0.00000 -0.00027 -0.00266 0.00297 0.00333 45 4YY 0.00000 -0.00027 -0.00266 0.00297 0.00333 46 4ZZ 0.00000 -0.00446 0.00614 -0.02034 0.02438 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00017 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O Eigenvalues -- -0.39300 -0.38144 -0.38144 -0.33864 -0.33864 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.13911 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.13911 0.00000 0.00000 5 2PZ 0.16250 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.33947 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.33947 0.00000 0.00000 9 3PZ -0.40039 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.13034 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.13034 0.00000 0.00000 13 4PZ 0.08042 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 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 0.00000 0.12564 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.12564 20 2 O 1S -0.04779 0.00000 0.00000 0.00000 0.00000 21 2S 0.09714 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.37852 0.00000 0.44260 0.00000 23 2PY 0.00000 0.00000 0.37852 0.00000 0.44260 24 2PZ 0.42481 0.00000 0.00000 0.00000 0.00000 25 3S 0.24402 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.24610 0.00000 0.32798 0.00000 27 3PY 0.00000 0.00000 0.24610 0.00000 0.32798 28 3PZ 0.21053 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00010 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00010 0.00000 0.00000 0.00000 0.00000 31 4ZZ -0.02857 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.02538 0.00000 -0.02133 0.00000 34 4YZ 0.00000 0.00000 -0.02538 0.00000 -0.02133 35 3 O 1S 0.04779 0.00000 0.00000 0.00000 0.00000 36 2S -0.09714 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.37852 0.00000 -0.44260 0.00000 38 2PY 0.00000 0.00000 0.37852 0.00000 -0.44260 39 2PZ 0.42481 0.00000 0.00000 0.00000 0.00000 40 3S -0.24402 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.24610 0.00000 -0.32798 0.00000 42 3PY 0.00000 0.00000 0.24610 0.00000 -0.32798 43 3PZ 0.21053 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00010 0.00000 0.00000 0.00000 0.00000 45 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.02857 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.02538 0.00000 -0.02133 0.00000 49 4YZ 0.00000 0.00000 0.02538 0.00000 -0.02133 16 17 18 19 20 (SGG)--V (PIU)--V (PIU)--V (SGU)--V (SGG)--V Eigenvalues -- -0.13016 -0.02834 -0.02834 0.13368 0.21803 1 1 Si 1S 0.02952 0.00000 0.00000 0.00000 0.07286 2 2S -0.16619 0.00000 0.00000 0.00000 -0.10149 3 2PX 0.00000 0.00000 -0.18574 0.00000 0.00000 4 2PY 0.00000 -0.18574 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.02648 0.00000 6 3S 0.20899 0.00000 0.00000 0.00000 1.96139 7 3PX 0.00000 0.00000 0.55585 0.00000 0.00000 8 3PY 0.00000 0.55585 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.08471 0.00000 10 4S 0.93723 0.00000 0.00000 0.00000 -1.90712 11 4PX 0.00000 0.00000 0.58946 0.00000 0.00000 12 4PY 0.00000 0.58946 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 1.68147 0.00000 14 5XX 0.11113 0.00000 0.00000 0.00000 0.03500 15 5YY 0.11113 0.00000 0.00000 0.00000 0.03500 16 5ZZ -0.19679 0.00000 0.00000 0.00000 -0.37365 17 5XY 0.00000 0.00000 0.00000 0.00000 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5ZZ 0.01695 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.03157 19 5YZ 0.00000 0.00000 0.00000 0.03157 20 2 O 1S -0.00142 0.00000 0.00000 0.00000 2.07912 21 2S 0.01853 0.00000 0.00000 0.00000 -0.04418 22 2PX 0.00000 0.00000 0.01506 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.01506 0.00000 24 2PZ 0.00576 0.00000 0.00000 0.00000 0.00000 25 3S 0.02161 0.00000 0.00000 0.00000 -0.03842 26 3PX 0.00000 0.00000 0.02731 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.02731 0.00000 28 3PZ 0.00247 0.00000 0.00000 0.00000 0.00000 29 4XX -0.00011 0.00000 0.00000 0.00000 -0.00045 30 4YY -0.00011 0.00000 0.00000 0.00000 -0.00045 31 4ZZ 0.00066 0.00000 0.00000 0.00000 -0.00058 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00162 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00162 0.00000 35 3 O 1S -0.00142 0.00000 0.00000 0.00000 0.00000 36 2S 0.01853 0.00000 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.01506 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.01506 0.00000 39 2PZ 0.00576 0.00000 0.00000 0.00000 0.00000 40 3S 0.02161 0.00000 0.00000 0.00000 0.00000 41 3PX 0.00000 0.00000 0.02731 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.02731 0.00000 43 3PZ 0.00247 0.00000 0.00000 0.00000 0.00000 44 4XX -0.00011 0.00000 0.00000 0.00000 0.00000 45 4YY -0.00011 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00066 0.00000 0.00000 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00162 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00162 0.00000 21 22 23 24 25 21 2S 0.53942 22 2PX 0.00000 0.67834 23 2PY 0.00000 0.00000 0.67834 24 2PZ 0.00000 0.00000 0.00000 0.59861 25 3S 0.42384 0.00000 0.00000 0.00000 0.67842 26 3PX 0.00000 0.23904 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.23904 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.14517 0.00000 29 4XX -0.00289 0.00000 0.00000 0.00000 -0.00392 30 4YY -0.00289 0.00000 0.00000 0.00000 -0.00392 31 4ZZ 0.00272 0.00000 0.00000 0.00000 -0.00965 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00002 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00002 0.00000 0.00000 0.00000 0.00070 41 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 -0.00004 0.00000 0.00000 43 3PZ -0.00005 0.00000 0.00000 -0.00040 -0.00019 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00005 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.33627 27 3PY 0.00000 0.33627 28 3PZ 0.00000 0.00000 0.14213 29 4XX 0.00000 0.00000 0.00000 0.00018 30 4YY 0.00000 0.00000 0.00000 0.00006 0.00018 31 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00004 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 -0.00005 0.00000 0.00000 37 2PX -0.00004 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 -0.00040 0.00000 0.00000 40 3S 0.00000 0.00000 -0.00019 0.00000 0.00000 41 3PX -0.00109 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.00109 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 -0.00345 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 46 4ZZ 0.00000 0.00000 -0.00009 0.00000 0.00000 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00389 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00220 34 4YZ 0.00000 0.00000 0.00000 0.00220 35 3 O 1S 0.00000 0.00000 0.00000 0.00000 2.07912 36 2S 0.00000 0.00000 0.00000 0.00000 -0.04418 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S -0.00005 0.00000 0.00000 0.00000 -0.03842 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00045 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00045 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00058 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.53942 37 2PX 0.00000 0.67834 38 2PY 0.00000 0.00000 0.67834 39 2PZ 0.00000 0.00000 0.00000 0.59861 40 3S 0.42384 0.00000 0.00000 0.00000 0.67842 41 3PX 0.00000 0.23904 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.23904 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.14517 0.00000 44 4XX -0.00289 0.00000 0.00000 0.00000 -0.00392 45 4YY -0.00289 0.00000 0.00000 0.00000 -0.00392 46 4ZZ 0.00272 0.00000 0.00000 0.00000 -0.00965 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.33627 42 3PY 0.00000 0.33627 43 3PZ 0.00000 0.00000 0.14213 44 4XX 0.00000 0.00000 0.00000 0.00018 45 4YY 0.00000 0.00000 0.00000 0.00006 0.00018 46 4ZZ 0.00000 0.00000 0.00000 0.00004 0.00004 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 4ZZ 0.00389 47 4XY 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00220 49 4YZ 0.00000 0.00000 0.00000 0.00220 Gross orbital populations: 1 1 1 Si 1S 1.99872 2 2S 1.99123 3 2PX 1.98683 4 2PY 1.98683 5 2PZ 1.98998 6 3S 1.02760 7 3PX 0.44140 8 3PY 0.44140 9 3PZ 0.59853 10 4S 0.04728 11 4PX 0.15544 12 4PY 0.15544 13 4PZ -0.01099 14 5XX -0.06779 15 5YY -0.06779 16 5ZZ 0.13643 17 5XY 0.00000 18 5XZ 0.11955 19 5YZ 0.11955 20 2 O 1S 1.99284 21 2S 0.94436 22 2PX 0.96184 23 2PY 0.96184 24 2PZ 0.87805 25 3S 0.93011 26 3PX 0.67962 27 3PY 0.67962 28 3PZ 0.42846 29 4XX -0.00677 30 4YY -0.00677 31 4ZZ 0.01811 32 4XY 0.00000 33 4XZ 0.00692 34 4YZ 0.00692 35 3 O 1S 1.99284 36 2S 0.94436 37 2PX 0.96184 38 2PY 0.96184 39 2PZ 0.87805 40 3S 0.93011 41 3PX 0.67962 42 3PY 0.67962 43 3PZ 0.42846 44 4XX -0.00677 45 4YY -0.00677 46 4ZZ 0.01811 47 4XY 0.00000 48 4XZ 0.00692 49 4YZ 0.00692 Condensed to atoms (all electrons): 1 2 3 1 Si 12.007510 0.521066 0.521066 2 O 0.521066 7.960761 -0.006648 3 O 0.521066 -0.006648 7.960761 Mulliken charges: 1 1 Si 0.950358 2 O -0.475179 3 O -0.475179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.950358 2 O -0.475179 3 O -0.475179 APT charges: 1 1 Si 1.018861 2 O -0.509431 3 O -0.509431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 1.018861 2 O -0.509431 3 O -0.509431 Electronic spatial extent (au): = 184.6847 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= -19.7491 YY= -19.7491 ZZ= -31.4209 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8906 YY= 3.8906 ZZ= -7.7812 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= -19.1280 YYYY= -19.1280 ZZZZ= -193.7089 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.3760 XXZZ= -33.4150 YYZZ= -33.4150 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.914194933308D+01 E-N=-1.223056897780D+03 KE= 4.376684358805D+02 Symmetry AG KE= 2.792154504073D+02 Symmetry B1G KE= 7.428651556822D-34 Symmetry B2G KE= 4.435054284666D+00 Symmetry B3G KE= 4.435054284666D+00 Symmetry AU KE= 7.852158718403D-35 Symmetry B1U KE= 9.343905817089D+01 Symmetry B2U KE= 2.807190936648D+01 Symmetry B3U KE= 2.807190936648D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (SGG)--O -66.217040 92.106922 2 (SGU)--O -19.178978 29.030867 3 (SGG)--O -19.178966 29.034642 4 (SGG)--O -5.369076 13.109831 5 (PIU)--O -3.729431 12.153832 6 (PIU)--O -3.729431 12.153832 7 (SGU)--O -3.723021 12.111334 8 (SGG)--O -0.990867 2.818563 9 (SGU)--O -0.964943 2.971469 10 (SGG)--O -0.466910 2.537768 11 (SGU)--O -0.392999 2.605860 12 (PIU)--O -0.381437 1.882123 13 (PIU)--O -0.381437 1.882123 14 (PIG)--O -0.338637 2.217527 15 (PIG)--O -0.338637 2.217527 16 (SGG)--V -0.130163 1.618074 17 (PIU)--V -0.028336 1.697217 18 (PIU)--V -0.028336 1.697217 19 (SGU)--V 0.133675 0.760409 20 (SGG)--V 0.218027 1.892892 21 (PIU)--V 0.218757 1.463462 22 (PIU)--V 0.218757 1.463462 23 (DLTG)--V 0.530195 1.566470 24 (DLTG)--V 0.530195 1.566470 25 (SGU)--V 0.638020 4.239357 26 (PIG)--V 0.640246 2.413197 27 (PIG)--V 0.640246 2.413197 28 (SGG)--V 0.792755 2.135481 29 (PIG)--V 0.921454 3.018953 30 (PIG)--V 0.921454 3.018953 31 (SGU)--V 0.947813 3.097667 32 (PIU)--V 1.019089 3.541165 33 (PIU)--V 1.019089 3.541165 34 (SGG)--V 1.092178 1.996603 35 (SGG)--V 1.343745 4.599310 36 (SGU)--V 1.373705 2.433200 37 (DLTU)--V 1.773183 2.800020 38 (DLTU)--V 1.773183 2.800020 39 (DLTG)--V 1.814835 2.849056 40 (DLTG)--V 1.814835 2.849056 41 (PIU)--V 1.854029 3.063741 42 (PIU)--V 1.854029 3.063741 43 (PIG)--V 2.225389 3.428496 44 (PIG)--V 2.225389 3.428496 45 (SGU)--V 2.722213 4.705689 46 (SGG)--V 2.832224 4.882991 47 (SGG)--V 2.893744 7.943945 48 (SGG)--V 3.547762 9.764362 49 (SGU)--V 3.799439 10.338263 Total kinetic energy from orbitals= 4.376684358805D+02 Exact polarizability: 17.617 0.000 17.617 0.000 0.000 33.889 Approx polarizability: 22.691 0.000 22.691 0.000 0.000 79.628 ******************************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: sio2 Storage needed: 7519 in NPA, 9779 in NBO ( 805306305 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -64.09668 2 Si 1 S Cor( 2S) 1.99977 -7.40013 3 Si 1 S Val( 3S) 0.69167 -0.27285 4 Si 1 S Ryd( 4S) 0.00278 0.71359 5 Si 1 S Ryd( 5S) 0.00000 2.37709 6 Si 1 px Cor( 2p) 1.99983 -3.72662 7 Si 1 px Val( 3p) 0.46692 -0.09621 8 Si 1 px Ryd( 4p) 0.00126 0.23980 9 Si 1 py Cor( 2p) 1.99983 -3.72662 10 Si 1 py Val( 3p) 0.46692 -0.09621 11 Si 1 py Ryd( 4p) 0.00126 0.23980 12 Si 1 pz Cor( 2p) 1.99937 -3.70393 13 Si 1 pz Val( 3p) 0.31357 0.21714 14 Si 1 pz Ryd( 4p) 0.01677 0.62979 15 Si 1 dxy Ryd( 3d) 0.00000 0.54911 16 Si 1 dxz Ryd( 3d) 0.02611 0.91382 17 Si 1 dyz Ryd( 3d) 0.02611 0.91382 18 Si 1 dx2y2 Ryd( 3d) 0.00000 0.54911 19 Si 1 dz2 Ryd( 3d) 0.00523 1.50578 20 O 2 S Cor( 1S) 1.99995 -18.95777 21 O 2 S Val( 2S) 1.87783 -1.04644 22 O 2 S Ryd( 3S) 0.00218 1.70118 23 O 2 S Ryd( 4S) 0.00016 3.34732 24 O 2 px Val( 2p) 1.74739 -0.30807 25 O 2 px Ryd( 3p) 0.00103 0.92372 26 O 2 py Val( 2p) 1.74739 -0.30807 27 O 2 py Ryd( 3p) 0.00103 0.92372 28 O 2 pz Val( 2p) 1.59842 -0.37113 29 O 2 pz Ryd( 3p) 0.00044 0.92367 30 O 2 dxy Ryd( 3d) 0.00000 1.78455 31 O 2 dxz Ryd( 3d) 0.00452 1.91951 32 O 2 dyz Ryd( 3d) 0.00452 1.91951 33 O 2 dx2y2 Ryd( 3d) 0.00000 1.78455 34 O 2 dz2 Ryd( 3d) 0.00645 2.27944 35 O 3 S Cor( 1S) 1.99995 -18.95777 36 O 3 S Val( 2S) 1.87783 -1.04644 37 O 3 S Ryd( 3S) 0.00218 1.70118 38 O 3 S Ryd( 4S) 0.00016 3.34732 39 O 3 px Val( 2p) 1.74739 -0.30807 40 O 3 px Ryd( 3p) 0.00103 0.92372 41 O 3 py Val( 2p) 1.74739 -0.30807 42 O 3 py Ryd( 3p) 0.00103 0.92372 43 O 3 pz Val( 2p) 1.59842 -0.37113 44 O 3 pz Ryd( 3p) 0.00044 0.92367 45 O 3 dxy Ryd( 3d) 0.00000 1.78455 46 O 3 dxz Ryd( 3d) 0.00452 1.91951 47 O 3 dyz Ryd( 3d) 0.00452 1.91951 48 O 3 dx2y2 Ryd( 3d) 0.00000 1.78455 49 O 3 dz2 Ryd( 3d) 0.00645 2.27944 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.98262 9.99880 1.93907 0.07951 12.01738 O 2 -0.99131 1.99995 6.97103 0.02033 8.99131 O 3 -0.99131 1.99995 6.97103 0.02033 8.99131 ======================================================================= * Total * 0.00000 13.99869 15.88113 0.12018 30.00000 Natural Population -------------------------------------------------------- Core 13.99869 ( 99.9906% of 14) Valence 15.88113 ( 99.2571% of 16) Natural Minimal Basis 29.87982 ( 99.5994% of 30) Natural Rydberg Basis 0.12018 ( 0.4006% of 30) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.69)3p( 1.25)3d( 0.06)4p( 0.02) O 2 [core]2S( 1.88)2p( 5.09)3d( 0.02) O 3 [core]2S( 1.88)2p( 5.09)3d( 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 29.35440 0.64560 7 4 0 4 2 2 0.51 2(2) 1.90 29.35440 0.64560 7 4 0 4 2 2 0.51 3(1) 1.80 29.35440 0.64560 7 4 0 4 2 2 0.51 4(2) 1.80 29.35440 0.64560 7 4 0 4 2 2 0.51 5(1) 1.70 28.86028 1.13972 7 2 0 6 0 2 0.51 6(2) 1.70 28.86028 1.13972 7 2 0 6 0 2 0.51 7(1) 1.60 28.86028 1.13972 7 2 0 6 0 2 0.51 8(2) 1.60 28.86028 1.13972 7 2 0 6 0 2 0.51 9(1) 1.50 27.97482 2.02518 7 0 0 8 0 4 1.51 10(2) 1.50 27.97482 2.02518 7 0 0 8 0 4 1.51 11(1) 1.90 29.35440 0.64560 7 4 0 4 2 2 0.51 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 13.99869 ( 99.991% of 14) Valence Lewis 15.35571 ( 95.973% of 16) ================== ============================ Total Lewis 29.35440 ( 97.848% of 30) ----------------------------------------------------- Valence non-Lewis 0.53432 ( 1.781% of 30) Rydberg non-Lewis 0.11128 ( 0.371% of 30) ================== ============================ Total non-Lewis 0.64560 ( 2.152% of 30) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97049) BD ( 1)Si 1 - O 2 ( 23.23%) 0.4820*Si 1 s( 49.73%)p 1.01( 50.00%)d 0.01( 0.27%) 0.0000 0.0000 -0.7052 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6891 0.1587 0.0000 0.0000 0.0000 0.0000 -0.0521 ( 76.77%) 0.8762* O 2 s( 18.17%)p 4.48( 81.45%)d 0.02( 0.38%) 0.0000 -0.4251 0.0322 0.0032 0.0000 0.0000 0.0000 0.0000 0.9025 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0618 2. (1.99882) BD ( 2)Si 1 - O 2 ( 13.76%) 0.3709*Si 1 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9777 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.0000 0.0000 ( 86.24%) 0.9287* O 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0000 0.0000 3. (1.99882) BD ( 3)Si 1 - O 2 ( 13.76%) 0.3709*Si 1 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9777 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.0000 0.0000 0.0000 ( 86.24%) 0.9287* O 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0000 0.0000 0.0000 4. (1.97049) BD ( 1)Si 1 - O 3 ( 23.23%) 0.4820*Si 1 s( 49.73%)p 1.01( 50.00%)d 0.01( 0.27%) 0.0000 0.0000 0.7052 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6891 0.1587 0.0000 0.0000 0.0000 0.0000 0.0521 ( 76.77%) 0.8762* O 3 s( 18.17%)p 4.48( 81.45%)d 0.02( 0.38%) 0.0000 0.4251 -0.0322 -0.0032 0.0000 0.0000 0.0000 0.0000 0.9025 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0618 5. (2.00000) CR ( 1)Si 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 6. (1.99977) CR ( 2)Si 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 7. (1.99983) CR ( 3)Si 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 8. (1.99983) CR ( 4)Si 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 9. (1.99937) CR ( 5)Si 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 10. (1.99995) CR ( 1) O 2 s(100.00%) 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 11. (1.99995) CR ( 1) O 3 s(100.00%) 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 12. (1.95678) LP ( 1) O 2 s( 81.88%)p 0.22( 18.12%)d 0.00( 0.00%) -0.0001 0.9048 0.0123 0.0007 0.0000 0.0000 0.0000 0.0000 0.4257 0.0061 0.0000 0.0000 0.0000 0.0000 -0.0007 13. (1.95678) LP ( 1) O 3 s( 81.88%)p 0.22( 18.12%)d 0.00( 0.00%) -0.0001 0.9048 0.0123 0.0007 0.0000 0.0000 0.0000 0.0000 -0.4257 -0.0061 0.0000 0.0000 0.0000 0.0000 -0.0007 14. (1.75176) LP ( 2) O 3 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 0.0000 0.0000 0.0000 15. (1.75176) LP ( 3) O 3 s( 0.00%)p 1.00( 99.75%)d 0.00( 0.25%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0001 0.0000 0.0000 0.0000 0.0000 0.0500 0.0000 0.0000 16. (0.04445) RY*( 1)Si 1 s( 0.00%)p 1.00( 4.15%)d23.11( 95.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2034 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9790 0.0000 0.0000 0.0000 17. (0.04445) RY*( 2)Si 1 s( 0.00%)p 1.00( 4.15%)d23.11( 95.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2034 -0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.9790 0.0000 0.0000 18. (0.01060) RY*( 3)Si 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 0.0000 0.2244 0.9745 0.0000 0.0000 0.0000 0.0000 0.0000 19. (0.00507) RY*( 4)Si 1 s( 55.90%)p 0.00( 0.00%)d 0.79( 44.10%) 0.0000 0.0000 0.0558 0.7456 -0.0007 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 -0.6641 20. (0.00003) RY*( 5)Si 1 s( 45.76%)p 0.00( 0.00%)d 1.19( 54.24%) 21. (0.00001) RY*( 6)Si 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 22. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 23. (0.00000) RY*( 8)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*( 9)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(10)Si 1 s( 98.88%)p 0.00( 0.00%)d 0.01( 1.12%) 26. (0.00120) RY*( 1) O 2 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0000 0.0000 0.0145 0.9335 0.0000 0.0000 0.0000 0.0000 0.0000 0.3582 0.0000 0.0000 0.0000 27. (0.00120) RY*( 2) O 2 s( 0.00%)p 1.00( 87.17%)d 0.15( 12.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0145 0.9335 0.0000 0.0000 0.0000 0.0000 0.3582 0.0000 0.0000 28. (0.00079) RY*( 3) O 2 s( 33.31%)p 1.13( 37.49%)d 0.88( 29.21%) 0.0000 -0.0185 -0.3944 0.4209 0.0000 0.0000 0.0000 0.0000 0.0423 0.6108 0.0000 0.0000 0.0000 0.0000 0.5404 29. (0.00009) RY*( 4) O 2 s( 9.20%)p 6.06( 55.72%)d 3.81( 35.08%) 30. (0.00006) RY*( 5) O 2 s( 93.22%)p 0.01( 1.01%)d 0.06( 5.76%) 31. (0.00000) RY*( 6) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00000) RY*( 7) O 2 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 33. (0.00000) RY*( 8) O 2 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 34. (0.00000) RY*( 9) O 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 35. (0.00001) RY*(10) O 2 s( 64.23%)p 0.10( 6.21%)d 0.46( 29.57%) 36. (0.00118) RY*( 1) O 3 s( 0.00%)p 1.00( 87.18%)d 0.15( 12.82%) 0.0000 0.0000 0.0000 0.0000 0.0178 0.9335 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3580 0.0000 0.0000 0.0000 37. (0.00118) RY*( 2) O 3 s( 0.00%)p 1.00( 87.18%)d 0.15( 12.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0178 0.9335 0.0000 0.0000 0.0000 0.0000 -0.3580 0.0000 0.0000 38. (0.00079) RY*( 3) O 3 s( 33.31%)p 1.13( 37.49%)d 0.88( 29.21%) 0.0000 -0.0185 -0.3944 0.4209 0.0000 0.0000 0.0000 0.0000 -0.0423 -0.6108 0.0000 0.0000 0.0000 0.0000 0.5404 39. (0.00009) RY*( 4) O 3 s( 9.20%)p 6.06( 55.72%)d 3.81( 35.08%) 40. (0.00006) RY*( 5) O 3 s( 93.22%)p 0.01( 1.01%)d 0.06( 5.76%) 41. (0.00000) RY*( 6) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*( 7) O 3 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 43. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 13.07%)d 6.65( 86.93%) 44. (0.00000) RY*( 9) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00001) RY*(10) O 3 s( 64.23%)p 0.10( 6.21%)d 0.46( 29.57%) 46. (0.06441) BD*( 1)Si 1 - O 2 ( 76.77%) 0.8762*Si 1 s( 49.73%)p 1.01( 50.00%)d 0.01( 0.27%) 0.0000 0.0000 -0.7052 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6891 0.1587 0.0000 0.0000 0.0000 0.0000 -0.0521 ( 23.23%) -0.4820* O 2 s( 18.17%)p 4.48( 81.45%)d 0.02( 0.38%) 0.0000 -0.4251 0.0322 0.0032 0.0000 0.0000 0.0000 0.0000 0.9025 -0.0021 0.0000 0.0000 0.0000 0.0000 -0.0618 47. (0.20275) BD*( 2)Si 1 - O 2 ( 86.24%) 0.9287*Si 1 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9777 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.0000 0.0000 ( 13.76%) -0.3709* O 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9988 0.0032 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0000 0.0000 48. (0.20275) BD*( 3)Si 1 - O 2 ( 86.24%) 0.9287*Si 1 s( 0.00%)p 1.00( 95.85%)d 0.04( 4.15%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9777 0.0506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2037 0.0000 0.0000 0.0000 ( 13.76%) -0.3709* O 2 s( 0.00%)p 1.00( 99.76%)d 0.00( 0.24%) 0.0000 0.0000 0.0000 0.0000 0.9988 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0000 0.0000 0.0000 49. (0.06441) BD*( 1)Si 1 - O 3 ( 76.77%) 0.8762*Si 1 s( 49.73%)p 1.01( 50.00%)d 0.01( 0.27%) 0.0000 0.0000 0.7052 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6891 0.1587 0.0000 0.0000 0.0000 0.0000 0.0521 ( 23.23%) -0.4820* O 3 s( 18.17%)p 4.48( 81.45%)d 0.02( 0.38%) 0.0000 0.4251 -0.0322 -0.0032 0.0000 0.0000 0.0000 0.0000 0.9025 -0.0021 0.0000 0.0000 0.0000 0.0000 0.0618 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 ======================================================================================== 2. BD ( 2)Si 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 3. BD ( 3)Si 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 14. LP ( 2) O 3 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 3) O 3 -- -- 90.0 90.0 -- -- -- -- 47. BD*( 2)Si 1 - O 2 0.0 0.0 90.0 90.0 90.0 90.0 90.0 90.0 48. BD*( 3)Si 1 - O 2 0.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - O 2 / 18. RY*( 3)Si 1 2.12 1.31 0.047 1. BD ( 1)Si 1 - O 2 / 19. RY*( 4)Si 1 1.09 1.86 0.040 1. BD ( 1)Si 1 - O 2 / 38. RY*( 3) O 3 0.65 2.45 0.036 1. BD ( 1)Si 1 - O 2 / 49. BD*( 1)Si 1 - O 3 7.55 1.03 0.079 2. BD ( 2)Si 1 - O 2 / 37. RY*( 2) O 3 1.06 1.44 0.035 3. BD ( 3)Si 1 - O 2 / 36. RY*( 1) O 3 1.06 1.44 0.035 4. BD ( 1)Si 1 - O 3 / 18. RY*( 3)Si 1 2.12 1.31 0.047 4. BD ( 1)Si 1 - O 3 / 19. RY*( 4)Si 1 1.09 1.86 0.040 4. BD ( 1)Si 1 - O 3 / 28. RY*( 3) O 2 0.65 2.45 0.036 4. BD ( 1)Si 1 - O 3 / 46. BD*( 1)Si 1 - O 2 7.55 1.03 0.079 6. CR ( 2)Si 1 / 46. BD*( 1)Si 1 - O 2 0.69 7.66 0.066 6. CR ( 2)Si 1 / 49. BD*( 1)Si 1 - O 3 0.69 7.66 0.066 7. CR ( 3)Si 1 / 48. BD*( 3)Si 1 - O 2 0.75 3.72 0.050 8. CR ( 4)Si 1 / 47. BD*( 2)Si 1 - O 2 0.75 3.72 0.050 9. CR ( 5)Si 1 / 46. BD*( 1)Si 1 - O 2 1.63 3.96 0.073 9. CR ( 5)Si 1 / 49. BD*( 1)Si 1 - O 3 1.63 3.96 0.073 10. CR ( 1) O 2 / 18. RY*( 3)Si 1 0.91 19.50 0.119 10. CR ( 1) O 2 / 49. BD*( 1)Si 1 - O 3 1.55 19.22 0.157 11. CR ( 1) O 3 / 18. RY*( 3)Si 1 0.91 19.50 0.119 11. CR ( 1) O 3 / 46. BD*( 1)Si 1 - O 2 1.55 19.22 0.157 12. LP ( 1) O 2 / 18. RY*( 3)Si 1 1.90 1.43 0.047 12. LP ( 1) O 2 / 19. RY*( 4)Si 1 0.98 1.98 0.040 12. LP ( 1) O 2 / 46. BD*( 1)Si 1 - O 2 4.38 1.15 0.064 12. LP ( 1) O 2 / 49. BD*( 1)Si 1 - O 3 11.46 1.15 0.103 13. LP ( 1) O 3 / 18. RY*( 3)Si 1 1.90 1.43 0.047 13. LP ( 1) O 3 / 19. RY*( 4)Si 1 0.98 1.98 0.040 13. LP ( 1) O 3 / 46. BD*( 1)Si 1 - O 2 11.46 1.15 0.103 13. LP ( 1) O 3 / 49. BD*( 1)Si 1 - O 3 4.38 1.15 0.064 14. LP ( 2) O 3 / 16. RY*( 1)Si 1 13.11 1.18 0.117 14. LP ( 2) O 3 / 21. RY*( 6)Si 1 0.69 0.56 0.019 14. LP ( 2) O 3 / 42. RY*( 7) O 3 0.66 2.08 0.035 14. LP ( 2) O 3 / 48. BD*( 3)Si 1 - O 2 30.61 0.30 0.087 15. LP ( 3) O 3 / 17. RY*( 2)Si 1 13.11 1.18 0.117 15. LP ( 3) O 3 / 22. RY*( 7)Si 1 0.69 0.56 0.019 15. LP ( 3) O 3 / 43. RY*( 8) O 3 0.66 2.08 0.035 15. LP ( 3) O 3 / 47. BD*( 2)Si 1 - O 2 30.61 0.30 0.087 47. BD*( 2)Si 1 - O 2 / 17. RY*( 2)Si 1 8.14 0.88 0.215 47. BD*( 2)Si 1 - O 2 / 22. RY*( 7)Si 1 1.49 0.25 0.054 47. BD*( 2)Si 1 - O 2 / 33. RY*( 8) O 2 0.63 1.78 0.094 48. BD*( 3)Si 1 - O 2 / 16. RY*( 1)Si 1 8.14 0.88 0.215 48. BD*( 3)Si 1 - O 2 / 21. RY*( 6)Si 1 1.49 0.25 0.054 48. BD*( 3)Si 1 - O 2 / 32. RY*( 7) O 2 0.63 1.78 0.094 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (O2Si) 1. BD ( 1)Si 1 - O 2 1.97049 -0.76599 49(g),18(g),19(g),38(v) 2. BD ( 2)Si 1 - O 2 1.99882 -0.36329 37(v) 3. BD ( 3)Si 1 - O 2 1.99882 -0.36329 36(v) 4. BD ( 1)Si 1 - O 3 1.97049 -0.76599 46(g),18(g),19(g),28(v) 5. CR ( 1)Si 1 2.00000 -64.09668 6. CR ( 2)Si 1 1.99977 -7.40009 46(g),49(g) 7. CR ( 3)Si 1 1.99983 -3.72661 48(g) 8. CR ( 4)Si 1 1.99983 -3.72661 47(g) 9. CR ( 5)Si 1 1.99937 -3.70393 46(g),49(g) 10. CR ( 1) O 2 1.99995 -18.95812 49(v),18(v) 11. CR ( 1) O 3 1.99995 -18.95812 46(v),18(v) 12. LP ( 1) O 2 1.95678 -0.88532 49(v),46(g),18(v),19(v) 13. LP ( 1) O 3 1.95678 -0.88532 46(v),49(g),18(v),19(v) 14. LP ( 2) O 3 1.75176 -0.30959 48(v),16(v),21(v),42(g) 15. LP ( 3) O 3 1.75176 -0.30959 47(v),17(v),22(v),43(g) 16. RY*( 1)Si 1 0.04445 0.87166 17. RY*( 2)Si 1 0.04445 0.87166 18. RY*( 3)Si 1 0.01060 0.54173 19. RY*( 4)Si 1 0.00507 1.09115 20. RY*( 5)Si 1 0.00003 1.27478 21. RY*( 6)Si 1 0.00001 0.24610 22. RY*( 7)Si 1 0.00001 0.24610 23. RY*( 8)Si 1 0.00000 0.54911 24. RY*( 9)Si 1 0.00000 0.54911 25. RY*( 10)Si 1 0.00000 2.19824 26. RY*( 1) O 2 0.00120 1.07343 27. RY*( 2) O 2 0.00120 1.07343 28. RY*( 3) O 2 0.00079 1.68190 29. RY*( 4) O 2 0.00009 1.32960 30. RY*( 5) O 2 0.00006 1.94289 31. RY*( 6) O 2 0.00000 1.78455 32. RY*( 7) O 2 0.00000 1.77144 33. RY*( 8) O 2 0.00000 1.77144 34. RY*( 9) O 2 0.00000 1.78455 35. RY*( 10) O 2 0.00001 3.30372 36. RY*( 1) O 3 0.00118 1.07329 37. RY*( 2) O 3 0.00118 1.07329 38. RY*( 3) O 3 0.00079 1.68190 39. RY*( 4) O 3 0.00009 1.32960 40. RY*( 5) O 3 0.00006 1.94289 41. RY*( 6) O 3 0.00000 1.78455 42. RY*( 7) O 3 0.00000 1.77146 43. RY*( 8) O 3 0.00000 1.77146 44. RY*( 9) O 3 0.00000 1.78455 45. RY*( 10) O 3 0.00001 3.30372 46. BD*( 1)Si 1 - O 2 0.06441 0.25989 47. BD*( 2)Si 1 - O 2 0.20275 -0.00677 17(g),22(g),33(g) 48. BD*( 3)Si 1 - O 2 0.20275 -0.00677 16(g),21(g),32(g) 49. BD*( 1)Si 1 - O 3 0.06441 0.25989 ------------------------------- Total Lewis 29.35440 ( 97.8480%) Valence non-Lewis 0.53432 ( 1.7811%) Rydberg non-Lewis 0.11128 ( 0.3709%) ------------------------------- Total unit 1 30.00000 (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 --- -3.9970 -3.9970 0.0016 0.0023 0.0024 262.5566 Low frequencies --- 262.5566 990.2862 1448.4745 Diagonal vibrational polarizability: 27.1249168 27.1249168 0.8275476 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 2 3 PIU PIU SGG Frequencies -- 262.5566 262.5566 990.2862 Red. masses -- 20.7315 20.7315 15.9949 Frc consts -- 0.8420 0.8420 9.2417 IR Inten -- 69.4834 69.4834 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.63 0.00 0.63 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.55 0.00 -0.55 0.00 0.00 0.00 0.00 0.71 3 8 0.00 -0.55 0.00 -0.55 0.00 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 1448.4745 Red. masses -- 20.7315 Frc consts -- 25.6272 IR Inten -- 64.5181 Atom AN X Y Z 1 14 0.00 0.00 0.63 2 8 0.00 0.00 -0.55 3 8 0.00 0.00 -0.55 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 59.96676 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 263.83208 263.83208 X 0.00000 0.70711 0.70711 Y 0.00000 0.70711 -0.70711 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.32829 Rotational constant (GHZ): 6.840492 Zero-point vibrational energy 17727.9 (Joules/Mol) 4.23707 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.76 377.76 1424.80 2084.03 (Kelvin) Zero-point correction= 0.006752 (Hartree/Particle) Thermal correction to Energy= 0.010095 Thermal correction to Enthalpy= 0.011039 Thermal correction to Gibbs Free Energy= -0.015445 Sum of electronic and zero-point Energies= -439.921362 Sum of electronic and thermal Energies= -439.918019 Sum of electronic and thermal Enthalpies= -439.917075 Sum of electronic and thermal Free Energies= -439.943559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 6.335 8.928 55.741 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.194 Rotational 0.592 1.987 14.146 Vibrational 4.854 3.960 3.401 Vibration 1 0.670 1.741 1.645 Vibration 2 0.670 1.741 1.645 Q Log10(Q) Ln(Q) Total Bot 0.127086D+08 7.104096 16.357786 Total V=0 0.162139D+11 10.209887 23.509133 Vib (Bot) 0.153331D-02 -2.814370 -6.480326 Vib (Bot) 1 0.738837D+00 -0.131451 -0.302678 Vib (Bot) 2 0.738837D+00 -0.131451 -0.302678 Vib (V=0) 0.195623D+01 0.291420 0.671020 Vib (V=0) 1 0.139212D+01 0.143677 0.330829 Vib (V=0) 2 0.139212D+01 0.143677 0.330829 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182524D+08 7.261321 16.719810 Rotational 0.454093D+03 2.657145 6.118303 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000076157 3 8 0.000000000 0.000000000 0.000076157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076157 RMS 0.000035901 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076157 RMS 0.000053851 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 R2 A1 A2 R1 0.59305 R2 0.00055 0.59305 A1 0.00000 0.00000 0.08039 A2 0.00000 0.00000 0.00000 0.08039 ITU= 0 Eigenvalues --- 0.08039 0.08039 0.59249 0.59360 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87182 0.00008 0.00000 0.00013 0.00013 2.87195 R2 2.87182 0.00008 0.00000 0.00013 0.00013 2.87195 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-9.770589D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5197 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5197 -DE/DX = 0.0001 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-016|Freq|RB3LYP|6-31G(d,p)|O2Si1|AMV301 8|07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||sio2||0,1|Si,0.,0.,0.|O,0.,0.,-1.5197038702|O,0.,0. ,1.5197038702||Version=EM64W-G09RevD.01|State=1-SGG|HF=-439.9281146|RM SD=4.480e-010|RMSF=3.590e-005|ZeroPoint=0.0067522|Thermal=0.0100952|Di pole=0.,0.,0.|DipoleDeriv=1.0313728,0.,0.,0.,1.0313728,0.,0.,0.,0.9938 386,-0.5156864,0.,0.,0.,-0.5156864,0.,0.,0.,-0.4969193,-0.5156864,0.,0 .,0.,-0.5156864,0.,0.,0.,-0.4969193|Polar=17.61672,0.,17.61672,0.,0.,3 3.8888136|PG=D*H [O(Si1),C*(O1.O1)]|NImag=0||0.03893487,0.,0.03893487, 0.,0.,1.18498960,-0.01946743,0.,0.,0.00972888,0.,-0.01946743,0.,0.,0.0 0972888,0.,0.,-0.59249480,0.,0.,0.59304801,-0.01946743,0.,0.,0.0097385 5,0.,0.,0.00972888,0.,-0.01946743,0.,0.,0.00973855,0.,0.,0.00972888,0. ,0.,-0.59249480,0.,0.,-0.00055321,0.,0.,0.59304801||0.,0.,0.,0.,0.,0.0 0007616,0.,0.,-0.00007616|||@ "I COULD HAVE DONE IT IN A MUCH MORE COMPLICATED WAY" SAID THE RED QUEEN, IMMENSELY PROUD. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 11:31:28 2019.