Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jgh116\Computational Lab\IMM2\JHedley_h2sio_optf_pop.c hk 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; ------------------ H2SiO Optimisation ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 0. 0. -0.4751 H 0. -1.26992 -1.21555 H 0. 1.26992 -1.21555 O 0. 0. 1.1353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 1.6104 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.5096 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2452 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2452 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 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 -0.475096 2 1 0 0.000000 -1.269920 -1.215549 3 1 0 0.000000 1.269920 -1.215549 4 8 0 0.000000 0.000000 1.135304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.470023 0.000000 3 H 1.470023 2.539839 0.000000 4 O 1.610400 2.671929 2.671929 0.000000 Stoichiometry H2OSi Framework group C2V[C2(OSi),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.475096 2 1 0 0.000000 1.269920 1.215549 3 1 0 0.000000 -1.269920 1.215549 4 8 0 0.000000 0.000000 -1.135304 --------------------------------------------------------------------- Rotational constants (GHZ): 155.4710419 16.9692102 15.2993327 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 50.2597558318 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 44 RedAO= T EigKep= 1.85D-02 NBF= 22 3 8 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 8 11 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 (A1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1386119. 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) = -365.893319854 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.18337 -19.12409 -5.33244 -3.69553 -3.68852 Alpha occ. eigenvalues -- -3.68795 -0.90239 -0.53437 -0.40633 -0.34473 Alpha occ. eigenvalues -- -0.30160 -0.27276 Alpha virt. eigenvalues -- -0.08491 0.00475 0.03451 0.14288 0.14289 Alpha virt. eigenvalues -- 0.21271 0.23207 0.34501 0.53301 0.59592 Alpha virt. eigenvalues -- 0.63625 0.63947 0.81070 0.96258 1.01341 Alpha virt. eigenvalues -- 1.01416 1.08895 1.14283 1.22544 1.83848 Alpha virt. eigenvalues -- 1.84581 1.88419 1.99162 2.06751 2.08718 Alpha virt. eigenvalues -- 2.16812 2.18580 2.51131 2.71114 2.74998 Alpha virt. eigenvalues -- 2.97399 3.59547 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B1)--O (B2)--O Eigenvalues -- -66.18337 -19.12409 -5.33244 -3.69553 -3.68852 1 1 Si 1S 0.99659 0.00002 -0.26806 0.00000 0.00000 2 2S 0.01288 -0.00011 1.02363 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99175 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99160 5 2PZ -0.00004 0.00005 0.00542 0.00000 0.00000 6 3S -0.02785 0.00064 0.07800 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.03070 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03114 9 3PZ 0.00057 -0.00029 -0.00133 0.00000 0.00000 10 4S 0.00429 -0.00118 -0.01575 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00882 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00624 13 4PZ 0.00000 0.00092 -0.00034 0.00000 0.00000 14 5XX 0.00974 -0.00020 -0.01907 0.00000 0.00000 15 5YY 0.00976 -0.00033 -0.01927 0.00000 0.00000 16 5ZZ 0.00938 0.00005 -0.01809 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00070 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00175 20 2 H 1S 0.00013 0.00005 -0.00060 0.00000 -0.00044 21 2S 0.00000 0.00008 0.00025 0.00000 -0.00177 22 3PX 0.00000 0.00000 0.00000 -0.00035 0.00000 23 3PY 0.00016 -0.00002 -0.00040 0.00000 -0.00054 24 3PZ 0.00008 -0.00008 -0.00021 0.00000 -0.00012 25 3 H 1S 0.00013 0.00005 -0.00060 0.00000 0.00044 26 2S 0.00000 0.00008 0.00025 0.00000 0.00177 27 3PX 0.00000 0.00000 0.00000 -0.00035 0.00000 28 3PY -0.00016 0.00002 0.00040 0.00000 -0.00054 29 3PZ 0.00008 -0.00008 -0.00021 0.00000 0.00012 30 4 O 1S 0.00001 0.99293 -0.00025 0.00000 0.00000 31 2S -0.00010 0.02604 0.00054 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00000 0.00020 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00043 34 2PZ -0.00021 0.00077 0.00108 0.00000 0.00000 35 3S 0.00074 0.00960 -0.00274 0.00000 0.00000 36 3PX 0.00000 0.00000 0.00000 -0.00054 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 -0.00111 38 3PZ 0.00074 -0.00012 -0.00272 0.00000 0.00000 39 4XX 0.00004 -0.00765 -0.00013 0.00000 0.00000 40 4YY 0.00004 -0.00763 -0.00014 0.00000 0.00000 41 4ZZ -0.00009 -0.00770 0.00096 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 -0.00007 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 6 7 8 9 10 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -3.68795 -0.90239 -0.53437 -0.40633 -0.34473 1 1 Si 1S 0.00148 0.02143 0.05494 0.00000 0.01504 2 2S -0.00587 -0.10072 -0.25247 0.00000 -0.05926 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.17554 0.00000 5 2PZ 0.99124 0.07257 -0.07287 0.00000 0.14788 6 3S 0.00185 0.18205 0.56959 0.00000 0.22201 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.41589 0.00000 9 3PZ 0.03317 -0.11558 0.17604 0.00000 -0.36957 10 4S -0.00159 0.00146 0.12919 0.00000 -0.03532 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.06213 0.00000 13 4PZ -0.00759 0.01229 0.03033 0.00000 -0.00342 14 5XX -0.00099 -0.02723 -0.03476 0.00000 -0.01684 15 5YY -0.00024 -0.03190 0.01823 0.00000 -0.06227 16 5ZZ -0.00182 0.04139 -0.03064 0.00000 0.03976 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 0.06515 0.00000 20 2 H 1S -0.00037 0.01212 0.17960 0.23687 -0.08682 21 2S -0.00017 0.00638 0.13350 0.24595 -0.10319 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00016 -0.00262 -0.01178 -0.00782 0.00226 24 3PZ -0.00050 -0.00229 -0.00534 -0.00517 -0.00260 25 3 H 1S -0.00037 0.01212 0.17960 -0.23687 -0.08682 26 2S -0.00017 0.00638 0.13350 -0.24595 -0.10319 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00016 0.00262 0.01178 -0.00782 -0.00226 29 3PZ -0.00050 -0.00229 -0.00534 0.00517 -0.00260 30 4 O 1S 0.00107 -0.21613 0.05442 0.00000 0.06444 31 2S -0.00182 0.48385 -0.12400 0.00000 -0.12303 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.00000 0.13906 0.00000 34 2PZ -0.00284 0.10654 0.10140 0.00000 0.54144 35 3S 0.00461 0.46135 -0.17036 0.00000 -0.33238 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.07645 0.00000 38 3PZ 0.00336 0.03772 0.05770 0.00000 0.29259 39 4XX 0.00044 -0.00329 0.00055 0.00000 0.00479 40 4YY 0.00043 -0.00713 0.00102 0.00000 0.00537 41 4ZZ -0.00264 0.01553 0.01245 0.00000 0.03449 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.01030 0.00000 11 12 13 14 15 (B1)--O (B2)--O (B1)--V (A1)--V (A1)--V Eigenvalues -- -0.30160 -0.27276 -0.08491 0.00475 0.03451 1 1 Si 1S 0.00000 0.00000 0.00000 0.03661 0.01003 2 2S 0.00000 0.00000 0.00000 -0.17575 -0.04563 3 2PX -0.12377 0.00000 -0.18744 0.00000 0.00000 4 2PY 0.00000 -0.00534 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00351 -0.10260 6 3S 0.00000 0.00000 0.00000 0.41398 0.12746 7 3PX 0.31326 0.00000 0.52296 0.00000 0.00000 8 3PY 0.00000 0.02442 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.01793 0.33732 10 4S 0.00000 0.00000 0.00000 1.18877 0.71112 11 4PX 0.17638 0.00000 0.52433 0.00000 0.00000 12 4PY 0.00000 0.18788 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.36071 1.21108 14 5XX 0.00000 0.00000 0.00000 0.15052 0.04085 15 5YY 0.00000 0.00000 0.00000 -0.02437 -0.15501 16 5ZZ 0.00000 0.00000 0.00000 -0.11154 0.11171 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.05880 0.00000 0.09158 0.00000 0.00000 19 5YZ 0.00000 -0.10841 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 -0.09470 0.00000 -0.15549 -0.12445 21 2S 0.00000 -0.25476 0.00000 -0.63726 -0.83918 22 3PX 0.00367 0.00000 0.01486 0.00000 0.00000 23 3PY 0.00000 0.00142 0.00000 0.00092 -0.01005 24 3PZ 0.00000 -0.00106 0.00000 -0.00731 0.01872 25 3 H 1S 0.00000 0.09470 0.00000 -0.15549 -0.12445 26 2S 0.00000 0.25476 0.00000 -0.63726 -0.83918 27 3PX 0.00367 0.00000 0.01486 0.00000 0.00000 28 3PY 0.00000 0.00142 0.00000 -0.00092 0.01005 29 3PZ 0.00000 0.00106 0.00000 -0.00731 0.01872 30 4 O 1S 0.00000 0.00000 0.00000 0.06265 -0.04632 31 2S 0.00000 0.00000 0.00000 -0.07608 0.01374 32 2PX 0.53340 0.00000 -0.35329 0.00000 0.00000 33 2PY 0.00000 0.59450 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 -0.24247 0.05692 35 3S 0.00000 0.00000 0.00000 -0.63259 0.60537 36 3PX 0.37592 0.00000 -0.35532 0.00000 0.00000 37 3PY 0.00000 0.42192 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 -0.25663 0.07733 39 4XX 0.00000 0.00000 0.00000 0.03979 -0.03784 40 4YY 0.00000 0.00000 0.00000 0.03404 -0.04553 41 4ZZ 0.00000 0.00000 0.00000 0.02513 -0.03977 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.02853 0.00000 -0.00775 0.00000 0.00000 44 4YZ 0.00000 0.02620 0.00000 0.00000 0.00000 16 17 18 19 20 (B2)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 0.14288 0.14289 0.21271 0.23207 0.34501 1 1 Si 1S 0.00000 -0.05844 0.00000 0.00000 -0.03439 2 2S 0.00000 0.05287 0.00000 0.00000 0.04661 3 2PX 0.00000 0.00000 0.00000 -0.27967 0.00000 4 2PY -0.04356 0.00000 -0.30087 0.00000 0.00000 5 2PZ 0.00000 0.12247 0.00000 0.00000 -0.25432 6 3S 0.00000 -1.65715 0.00000 0.00000 -0.92374 7 3PX 0.00000 0.00000 0.00000 1.25469 0.00000 8 3PY 0.10285 0.00000 1.34037 0.00000 0.00000 9 3PZ 0.00000 -0.57121 0.00000 0.00000 1.20775 10 4S 0.00000 1.98115 0.00000 0.00000 0.83775 11 4PX 0.00000 0.00000 0.00000 -1.25442 0.00000 12 4PY 1.78703 0.00000 -0.55411 0.00000 0.00000 13 4PZ 0.00000 0.44322 0.00000 0.00000 -1.02754 14 5XX 0.00000 0.10210 0.00000 0.00000 -0.12984 15 5YY 0.00000 0.02935 0.00000 0.00000 -0.13053 16 5ZZ 0.00000 0.06837 0.00000 0.00000 0.37148 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.01642 0.00000 19 5YZ -0.10240 0.00000 -0.00292 0.00000 0.00000 20 2 H 1S -0.11745 -0.03312 -0.00286 0.00000 0.02632 21 2S -1.01518 -0.15375 -0.52705 0.00000 -0.10717 22 3PX 0.00000 0.00000 0.00000 0.00628 0.00000 23 3PY 0.01161 0.02052 -0.01307 0.00000 -0.01559 24 3PZ -0.01299 0.00756 -0.01998 0.00000 0.01758 25 3 H 1S 0.11745 -0.03312 0.00286 0.00000 0.02632 26 2S 1.01518 -0.15375 0.52705 0.00000 -0.10717 27 3PX 0.00000 0.00000 0.00000 0.00628 0.00000 28 3PY 0.01161 -0.02052 -0.01307 0.00000 0.01559 29 3PZ 0.01299 0.00756 0.01998 0.00000 0.01758 30 4 O 1S 0.00000 0.02151 0.00000 0.00000 0.00097 31 2S 0.00000 -0.00143 0.00000 0.00000 0.06832 32 2PX 0.00000 0.00000 0.00000 -0.02407 0.00000 33 2PY -0.27746 0.00000 -0.13080 0.00000 0.00000 34 2PZ 0.00000 0.04909 0.00000 0.00000 0.32177 35 3S 0.00000 -0.33345 0.00000 0.00000 -0.26022 36 3PX 0.00000 0.00000 0.00000 0.03326 0.00000 37 3PY -0.35040 0.00000 -0.07761 0.00000 0.00000 38 3PZ 0.00000 -0.08771 0.00000 0.00000 0.27321 39 4XX 0.00000 0.02648 0.00000 0.00000 0.03307 40 4YY 0.00000 0.02371 0.00000 0.00000 0.03131 41 4ZZ 0.00000 -0.00250 0.00000 0.00000 -0.01306 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.01997 0.00000 44 4YZ -0.00346 0.00000 0.01835 0.00000 0.00000 21 22 23 24 25 (A2)--V (B1)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 0.53301 0.59592 0.63625 0.63947 0.81070 1 1 Si 1S 0.00000 0.00000 0.00000 -0.00906 -0.02501 2 2S 0.00000 0.00000 0.00000 0.00333 0.03145 3 2PX 0.00000 0.01444 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.03713 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00961 -0.12208 6 3S 0.00000 0.00000 0.00000 -0.30489 -0.58541 7 3PX 0.00000 -0.03660 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0.00000 0.00000 0.70492 36 3PX 0.00000 0.20113 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.26226 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.16879 0.00000 39 4XX -0.00268 0.00000 0.00000 0.00000 -0.00457 40 4YY -0.00485 0.00000 0.00000 0.00000 -0.00743 41 4ZZ 0.00167 0.00000 0.00000 0.00000 -0.00910 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.28264 37 3PY 0.00000 0.36773 38 3PZ 0.00000 0.00000 0.18076 39 4XX 0.00000 0.00000 0.00000 0.00019 40 4YY 0.00000 0.00000 0.00000 0.00007 0.00028 41 4ZZ 0.00000 0.00000 0.00000 0.00012 0.00010 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 4ZZ 0.00331 42 4XY 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00163 44 4YZ 0.00000 0.00000 0.00000 0.00159 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99079 3 2PX 1.98575 4 2PY 1.98893 5 2PZ 1.98892 6 3S 1.09710 7 3PX 0.36098 8 3PY 0.68977 9 3PZ 0.60186 10 4S 0.18239 11 4PX 0.19441 12 4PY 0.12133 13 4PZ 0.01358 14 5XX -0.05504 15 5YY 0.00634 16 5ZZ 0.01884 17 5XY 0.00000 18 5XZ 0.02730 19 5YZ 0.11911 20 2 H 1S 0.50573 21 2S 0.56358 22 3PX 0.00036 23 3PY 0.00437 24 3PZ 0.00147 25 3 H 1S 0.50573 26 2S 0.56358 27 3PX 0.00036 28 3PY 0.00437 29 3PZ 0.00147 30 4 O 1S 1.99295 31 2S 0.93463 32 2PX 0.81387 33 2PY 1.04384 34 2PZ 0.92038 35 3S 0.98911 36 3PX 0.61141 37 3PY 0.71392 38 3PZ 0.49111 39 4XX -0.00646 40 4YY -0.01164 41 4ZZ 0.01478 42 4XY 0.00000 43 4XZ 0.00556 44 4YZ 0.00441 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.162383 0.310003 0.310003 0.548712 2 H 0.310003 0.822302 -0.036675 -0.020124 3 H 0.310003 -0.036675 0.822302 -0.020124 4 O 0.548712 -0.020124 -0.020124 8.009423 Mulliken charges: 1 1 Si 0.668899 2 H -0.075506 3 H -0.075506 4 O -0.517887 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.517887 4 O -0.517887 Electronic spatial extent (au): = 112.9026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.8466 Tot= 3.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1502 YY= -18.9766 ZZ= -21.3391 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0051 YY= 0.1787 ZZ= -2.1838 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2389 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2541 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0387 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.0020 YYYY= -40.7426 ZZZZ= -100.2020 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.5244 XXZZ= -19.2796 YYZZ= -23.9776 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.025975583179D+01 E-N=-9.700021520718D+02 KE= 3.640514807900D+02 Symmetry A1 KE= 3.057737773817D+02 Symmetry A2 KE= 1.521003555793D-34 Symmetry B1 KE= 2.798943525361D+01 Symmetry B2 KE= 3.028826815470D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.183370 92.107355 2 (A1)--O -19.124087 29.035855 3 (A1)--O -5.332438 13.115973 4 (B1)--O -3.695533 12.152405 5 (B2)--O -3.688520 12.149177 6 (A1)--O -3.687953 12.141275 7 (A1)--O -0.902390 2.822310 8 (A1)--O -0.534374 1.368625 9 (B2)--O -0.406334 0.952201 10 (A1)--O -0.344728 2.295495 11 (B1)--O -0.301598 1.842312 12 (B2)--O -0.272761 2.042756 13 (B1)--V -0.084909 1.405718 14 (A1)--V 0.004750 1.324628 15 (A1)--V 0.034514 0.718337 16 (B2)--V 0.142878 0.820113 17 (A1)--V 0.142887 1.218602 18 (B2)--V 0.212710 1.805255 19 (B1)--V 0.232073 1.490696 20 (A1)--V 0.345011 2.208482 21 (A2)--V 0.533009 1.545169 22 (B1)--V 0.595923 1.979172 23 (B2)--V 0.636253 1.536636 24 (A1)--V 0.639470 1.518153 25 (A1)--V 0.810701 2.340611 26 (A1)--V 0.962581 2.606022 27 (B1)--V 1.013410 3.340092 28 (B2)--V 1.014160 3.307515 29 (A1)--V 1.088950 3.658322 30 (B2)--V 1.142834 2.789911 31 (A1)--V 1.225445 2.148844 32 (A2)--V 1.838476 2.800942 33 (A1)--V 1.845807 2.815015 34 (B2)--V 1.884192 2.828196 35 (B1)--V 1.991622 3.067701 36 (B1)--V 2.067514 2.967098 37 (A2)--V 2.087184 2.939187 38 (A1)--V 2.168117 3.084088 39 (B2)--V 2.185799 3.215269 40 (A1)--V 2.511311 4.352306 41 (A1)--V 2.711144 4.343488 42 (B2)--V 2.749976 3.942487 43 (A1)--V 2.973991 7.826550 44 (A1)--V 3.595470 9.773217 Total kinetic energy from orbitals= 3.640514807900D+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: H2SiO Optimisation Storage needed: 6104 in NPA, 7911 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.30085 2 Si 1 S Cor( 2S) 1.99932 -6.12154 3 Si 1 S Val( 3S) 0.97425 -0.28818 4 Si 1 S Ryd( 4S) 0.00154 0.28932 5 Si 1 S Ryd( 5S) 0.00002 2.81134 6 Si 1 px Cor( 2p) 1.99957 -3.69342 7 Si 1 px Val( 3p) 0.47008 -0.11567 8 Si 1 px Ryd( 4p) 0.00607 0.21309 9 Si 1 py Cor( 2p) 1.99979 -3.68286 10 Si 1 py Val( 3p) 0.66695 0.04816 11 Si 1 py Ryd( 4p) 0.01334 0.23796 12 Si 1 pz Cor( 2p) 1.99987 -3.67930 13 Si 1 pz Val( 3p) 0.42490 0.02942 14 Si 1 pz Ryd( 4p) 0.00293 0.27257 15 Si 1 dxy Ryd( 3d) 0.00000 0.60431 16 Si 1 dxz Ryd( 3d) 0.00692 0.73744 17 Si 1 dyz Ryd( 3d) 0.02427 1.03315 18 Si 1 dx2y2 Ryd( 3d) 0.00293 0.82059 19 Si 1 dz2 Ryd( 3d) 0.00513 1.08068 20 H 2 S Val( 1S) 1.21672 -0.20228 21 H 2 S Ryd( 2S) 0.00053 0.79111 22 H 2 px Ryd( 2p) 0.00000 2.02221 23 H 2 py Ryd( 2p) 0.00151 2.40902 24 H 2 pz Ryd( 2p) 0.00025 2.18869 25 H 3 S Val( 1S) 1.21672 -0.20228 26 H 3 S Ryd( 2S) 0.00053 0.79111 27 H 3 px Ryd( 2p) 0.00000 2.02221 28 H 3 py Ryd( 2p) 0.00151 2.40902 29 H 3 pz Ryd( 2p) 0.00025 2.18869 30 O 4 S Cor( 1S) 1.99996 -18.92630 31 O 4 S Val( 2S) 1.87342 -0.96791 32 O 4 S Ryd( 3S) 0.00151 1.32195 33 O 4 S Ryd( 4S) 0.00000 3.54594 34 O 4 px Val( 2p) 1.51475 -0.23969 35 O 4 px Ryd( 3p) 0.00000 0.95712 36 O 4 py Val( 2p) 1.87548 -0.24965 37 O 4 py Ryd( 3p) 0.00166 1.04589 38 O 4 pz Val( 2p) 1.68823 -0.30801 39 O 4 pz Ryd( 3p) 0.00018 1.02090 40 O 4 dxy Ryd( 3d) 0.00000 1.84045 41 O 4 dxz Ryd( 3d) 0.00259 1.92910 42 O 4 dyz Ryd( 3d) 0.00307 1.95065 43 O 4 dx2y2 Ryd( 3d) 0.00001 1.84271 44 O 4 dz2 Ryd( 3d) 0.00321 2.35230 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.40212 9.99855 2.53619 0.06314 12.59788 H 2 -0.21902 0.00000 1.21672 0.00230 1.21902 H 3 -0.21902 0.00000 1.21672 0.00230 1.21902 O 4 -0.96408 1.99996 6.95188 0.01224 8.96408 ======================================================================= * Total * 0.00000 11.99851 11.92151 0.07998 24.00000 Natural Population -------------------------------------------------------- Core 11.99851 ( 99.9876% of 12) Valence 11.92151 ( 99.3459% of 12) Natural Minimal Basis 23.92002 ( 99.6668% of 24) Natural Rydberg Basis 0.07998 ( 0.3332% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.97)3p( 1.56)3d( 0.04)4p( 0.02) H 2 1S( 1.22) H 3 1S( 1.22) O 4 [core]2S( 1.87)2p( 5.08)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 23.65092 0.34908 6 5 0 1 2 1 0.05 2(2) 1.90 23.65092 0.34908 6 5 0 1 2 1 0.05 3(1) 1.80 23.78885 0.21115 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99851 ( 99.988% of 12) Valence Lewis 11.79034 ( 98.253% of 12) ================== ============================ Total Lewis 23.78885 ( 99.120% of 24) ----------------------------------------------------- Valence non-Lewis 0.17040 ( 0.710% of 24) Rydberg non-Lewis 0.04075 ( 0.170% of 24) ================== ============================ Total non-Lewis 0.21115 ( 0.880% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96713) BD ( 1)Si 1 - H 2 ( 39.47%) 0.6282*Si 1 s( 32.33%)p 2.05( 66.42%)d 0.04( 1.24%) 0.0000 0.0000 0.5684 0.0153 0.0012 0.0000 0.0000 0.0000 0.0000 0.6974 -0.0613 0.0000 0.4165 -0.0255 0.0000 0.0000 0.0994 -0.0403 -0.0302 ( 60.53%) 0.7780* H 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0000 -0.0305 -0.0144 2. (1.96713) BD ( 1)Si 1 - H 3 ( 39.47%) 0.6282*Si 1 s( 32.33%)p 2.05( 66.42%)d 0.04( 1.24%) 0.0000 0.0000 0.5684 0.0153 0.0012 0.0000 0.0000 0.0000 0.0000 -0.6974 0.0613 0.0000 0.4165 -0.0255 0.0000 0.0000 -0.0994 -0.0403 -0.0302 ( 60.53%) 0.7780* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0000 0.0305 -0.0144 3. (1.99999) BD ( 1)Si 1 - O 4 ( 24.14%) 0.4913*Si 1 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9865 0.1121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1197 0.0000 0.0000 0.0000 ( 75.86%) 0.8710* O 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0413 0.0000 0.0000 0.0000 4. (1.98743) BD ( 2)Si 1 - O 4 ( 21.01%) 0.4584*Si 1 s( 35.40%)p 1.79( 63.31%)d 0.04( 1.30%) 0.0000 0.0000 0.5934 -0.0430 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7935 0.0591 0.0000 0.0000 0.0000 0.0335 0.1089 ( 78.99%) 0.8887* O 4 s( 28.09%)p 2.55( 71.71%)d 0.01( 0.20%) 0.0000 0.5293 -0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.8468 -0.0018 0.0000 0.0000 0.0000 0.0020 0.0442 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. (1.99932) 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. (1.99957) 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. (1.99979) 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. (1.99987) 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 4 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. (1.99021) LP ( 1) O 4 s( 71.96%)p 0.39( 28.04%)d 0.00( 0.00%) -0.0001 0.8482 0.0133 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5294 -0.0081 0.0000 0.0000 0.0000 0.0016 -0.0060 12. (1.87844) LP ( 2) O 4 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9992 -0.0033 0.0000 0.0000 0.0000 0.0000 0.0396 0.0000 0.0000 13. (0.03508) RY*( 1)Si 1 s( 0.00%)p 1.00( 40.22%)d 1.49( 59.78%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1641 -0.6126 0.0000 0.0000 0.0000 0.0000 0.0000 0.7732 0.0000 0.0000 14. (0.00215) RY*( 2)Si 1 s( 35.33%)p 1.61( 56.98%)d 0.22( 7.70%) 0.0000 0.0000 0.0046 0.5911 -0.0617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1044 -0.7476 0.0000 0.0000 0.0000 -0.2694 -0.0660 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 42.40%)d 1.36( 57.60%) 16. (0.00003) RY*( 4)Si 1 s( 0.48%)p 3.85( 1.84%)d99.99( 97.68%) 17. (0.00000) RY*( 5)Si 1 s( 48.65%)p 0.87( 42.21%)d 0.19( 9.14%) 18. (0.00000) RY*( 6)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*( 7)Si 1 s( 99.49%)p 0.00( 0.17%)d 0.00( 0.34%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 59.04%)d 0.69( 40.96%) 21. (0.00000) RY*( 9)Si 1 s( 15.99%)p 0.04( 0.67%)d 5.21( 83.33%) 22. (0.00000) RY*(10)Si 1 s( 0.00%)p 1.00( 61.76%)d 0.62( 38.24%) 23. (0.00065) RY*( 1) H 2 s( 79.93%)p 0.25( 20.07%) 0.0106 0.8940 0.0000 0.4468 -0.0327 24. (0.00013) RY*( 2) H 2 s( 18.73%)p 4.34( 81.27%) -0.0310 0.4317 0.0000 -0.8780 -0.2045 25. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 26. (0.00001) RY*( 4) H 2 s( 1.45%)p67.92( 98.55%) 27. (0.00065) RY*( 1) H 3 s( 79.93%)p 0.25( 20.07%) 0.0106 0.8940 0.0000 -0.4468 -0.0327 28. (0.00013) RY*( 2) H 3 s( 18.73%)p 4.34( 81.27%) -0.0310 0.4317 0.0000 0.8780 -0.2045 29. (0.00000) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 30. (0.00001) RY*( 4) H 3 s( 1.45%)p67.92( 98.55%) 31. (0.00178) RY*( 1) O 4 s( 0.00%)p 1.00( 92.49%)d 0.08( 7.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0141 0.9616 0.0000 0.0000 0.0000 0.0000 -0.2741 0.0000 0.0000 32. (0.00005) RY*( 2) O 4 s( 10.49%)p 8.15( 85.49%)d 0.38( 4.02%) 33. (0.00002) RY*( 3) O 4 s( 0.45%)p11.55( 5.18%)d99.99( 94.37%) 34. (0.00001) RY*( 4) O 4 s( 82.70%)p 0.11( 9.36%)d 0.10( 7.94%) 35. (0.00000) RY*( 5) O 4 s( 99.83%)p 0.00( 0.09%)d 0.00( 0.08%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 7.67%)d12.04( 92.33%) 39. (0.00000) RY*( 9) O 4 s( 6.47%)p 0.02( 0.14%)d14.42( 93.39%) 40. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00(100.00%) 41. (0.06956) BD*( 1)Si 1 - H 2 ( 60.53%) 0.7780*Si 1 s( 32.33%)p 2.05( 66.42%)d 0.04( 1.24%) 0.0000 0.0000 0.5684 0.0153 0.0012 0.0000 0.0000 0.0000 0.0000 0.6974 -0.0613 0.0000 0.4165 -0.0255 0.0000 0.0000 0.0994 -0.0403 -0.0302 ( 39.47%) -0.6282* H 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0000 -0.0305 -0.0144 42. (0.06956) BD*( 1)Si 1 - H 3 ( 60.53%) 0.7780*Si 1 s( 32.33%)p 2.05( 66.42%)d 0.04( 1.24%) 0.0000 0.0000 0.5684 0.0153 0.0012 0.0000 0.0000 0.0000 0.0000 -0.6974 0.0613 0.0000 0.4165 -0.0255 0.0000 0.0000 -0.0994 -0.0403 -0.0302 ( 39.47%) -0.6282* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0000 0.0305 -0.0144 43. (0.00039) BD*( 1)Si 1 - O 4 ( 75.86%) 0.8710*Si 1 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9865 0.1121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1197 0.0000 0.0000 0.0000 ( 24.14%) -0.4913* O 4 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.9991 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0413 0.0000 0.0000 0.0000 44. (0.03090) BD*( 2)Si 1 - O 4 ( 78.99%) 0.8887*Si 1 s( 35.40%)p 1.79( 63.31%)d 0.04( 1.30%) 0.0000 0.0000 0.5934 -0.0430 -0.0039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7935 0.0591 0.0000 0.0000 0.0000 0.0335 0.1089 ( 21.01%) -0.4584* O 4 s( 28.09%)p 2.55( 71.71%)d 0.01( 0.20%) 0.0000 0.5293 -0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.8468 -0.0018 0.0000 0.0000 0.0000 0.0020 0.0442 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 59.8 90.0 58.4 90.0 1.3 -- -- -- 2. BD ( 1)Si 1 - H 3 59.8 270.0 58.4 270.0 1.3 -- -- -- 3. BD ( 1)Si 1 - O 4 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 11. LP ( 1) O 4 -- -- 180.0 0.0 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 13. RY*( 1)Si 1 0.56 1.18 0.023 1. BD ( 1)Si 1 - H 2 / 31. RY*( 1) O 4 0.85 1.62 0.033 1. BD ( 1)Si 1 - H 2 / 42. BD*( 1)Si 1 - H 3 6.43 0.71 0.061 1. BD ( 1)Si 1 - H 2 / 44. BD*( 2)Si 1 - O 4 8.49 0.71 0.069 2. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.56 1.18 0.023 2. BD ( 1)Si 1 - H 3 / 31. RY*( 1) O 4 0.85 1.62 0.033 2. BD ( 1)Si 1 - H 3 / 41. BD*( 1)Si 1 - H 2 6.43 0.71 0.061 2. BD ( 1)Si 1 - H 3 / 44. BD*( 2)Si 1 - O 4 8.49 0.71 0.069 4. BD ( 2)Si 1 - O 4 / 41. BD*( 1)Si 1 - H 2 1.82 0.97 0.038 4. BD ( 2)Si 1 - O 4 / 42. BD*( 1)Si 1 - H 3 1.82 0.97 0.038 6. CR ( 2)Si 1 / 44. BD*( 2)Si 1 - O 4 3.01 6.35 0.124 7. CR ( 3)Si 1 / 43. BD*( 1)Si 1 - O 4 0.87 3.64 0.050 10. CR ( 1) O 4 / 14. RY*( 2)Si 1 0.66 19.32 0.101 11. LP ( 1) O 4 / 14. RY*( 2)Si 1 1.42 1.14 0.036 12. LP ( 2) O 4 / 13. RY*( 1)Si 1 7.57 0.95 0.077 12. LP ( 2) O 4 / 22. RY*( 10)Si 1 1.82 0.77 0.034 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 10.35 0.48 0.064 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 10.35 0.48 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1)Si 1 - H 2 1.96713 -0.47991 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96713 -0.47991 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 1.99999 -0.30293 4. BD ( 2)Si 1 - O 4 1.98743 -0.74077 41(g),42(g) 5. CR ( 1)Si 1 2.00000 -65.30085 6. CR ( 2)Si 1 1.99932 -6.12148 44(g) 7. CR ( 3)Si 1 1.99957 -3.69342 43(g) 8. CR ( 4)Si 1 1.99979 -3.68286 9. CR ( 5)Si 1 1.99987 -3.67930 10. CR ( 1) O 4 1.99996 -18.92656 14(v) 11. LP ( 1) O 4 1.99021 -0.74930 14(v) 12. LP ( 2) O 4 1.87844 -0.25055 41(v),42(v),13(v),22(v) 13. RY*( 1)Si 1 0.03508 0.70068 14. RY*( 2)Si 1 0.00215 0.39073 15. RY*( 3)Si 1 0.00004 0.52145 16. RY*( 4)Si 1 0.00003 0.93443 17. RY*( 5)Si 1 0.00000 0.31347 18. RY*( 6)Si 1 0.00000 0.60431 19. RY*( 7)Si 1 0.00000 2.75755 20. RY*( 8)Si 1 0.00000 0.42443 21. RY*( 9)Si 1 0.00000 0.80142 22. RY*( 10)Si 1 0.00000 0.51806 23. RY*( 1) H 2 0.00065 1.13251 24. RY*( 2) H 2 0.00013 2.14348 25. RY*( 3) H 2 0.00000 2.02221 26. RY*( 4) H 2 0.00001 2.11049 27. RY*( 1) H 3 0.00065 1.13251 28. RY*( 2) H 3 0.00013 2.14348 29. RY*( 3) H 3 0.00000 2.02221 30. RY*( 4) H 3 0.00001 2.11049 31. RY*( 1) O 4 0.00178 1.13532 32. RY*( 2) O 4 0.00005 1.06940 33. RY*( 3) O 4 0.00002 2.25057 34. RY*( 4) O 4 0.00001 1.35640 35. RY*( 5) O 4 0.00000 3.55713 36. RY*( 6) O 4 0.00000 1.84045 37. RY*( 7) O 4 0.00000 1.93027 38. RY*( 8) O 4 0.00000 1.86212 39. RY*( 9) O 4 0.00000 1.85119 40. RY*( 10) O 4 0.00000 0.95712 41. BD*( 1)Si 1 - H 2 0.06956 0.23232 42. BD*( 1)Si 1 - H 3 0.06956 0.23232 43. BD*( 1)Si 1 - O 4 0.00039 -0.04896 44. BD*( 2)Si 1 - O 4 0.03090 0.22741 ------------------------------- Total Lewis 23.78885 ( 99.1202%) Valence non-Lewis 0.17040 ( 0.7100%) Rydberg non-Lewis 0.04075 ( 0.1698%) ------------------------------- Total unit 1 24.00000 (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 0.082044645 2 1 0.000000000 -0.000915375 -0.008058035 3 1 0.000000000 0.000915375 -0.008058035 4 8 0.000000000 0.000000000 -0.065928574 ------------------------------------------------------------------- Cartesian Forces: Max 0.082044645 RMS 0.030563377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065928574 RMS 0.025665376 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 R3 A1 A2 R1 0.18252 R2 0.00000 0.18252 R3 0.00000 0.00000 0.49258 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.04202 ITU= 0 Eigenvalues --- 0.04202 0.16000 0.16000 0.18252 0.18252 Eigenvalues --- 0.49258 RFO step: Lambda=-1.01671183D-02 EMin= 4.20159852D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03989711 RMS(Int)= 0.00096787 Iteration 2 RMS(Cart)= 0.00105799 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77794 0.00485 0.00000 0.02517 0.02517 2.80311 R2 2.77794 0.00485 0.00000 0.02517 0.02517 2.80311 R3 3.04321 -0.06593 0.00000 -0.13114 -0.13114 2.91208 A1 2.08584 -0.01204 0.00000 -0.07074 -0.07074 2.01509 A2 2.09867 0.00602 0.00000 0.03537 0.03537 2.13405 A3 2.09867 0.00602 0.00000 0.03537 0.03537 2.13405 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.065929 0.000450 NO RMS Force 0.025665 0.000300 NO Maximum Displacement 0.081498 0.001800 NO RMS Displacement 0.040317 0.001200 NO Predicted change in Energy=-5.215583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 -0.431969 2 1 0 0.000000 -1.254202 -1.223979 3 1 0 0.000000 1.254202 -1.223979 4 8 0 0.000000 0.000000 1.109037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.483341 0.000000 3 H 1.483341 2.508403 0.000000 4 O 1.541005 2.648770 2.648770 0.000000 Stoichiometry H2OSi Framework group C2V[C2(OSi),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.447668 2 1 0 0.000000 1.254202 1.239678 3 1 0 0.000000 -1.254202 1.239678 4 8 0 0.000000 0.000000 -1.093338 --------------------------------------------------------------------- Rotational constants (GHZ): 159.3922861 18.2497163 16.3748661 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 51.8568899520 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 44 RedAO= T EigKep= 1.85D-02 NBF= 22 3 8 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 8 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jgh116\Computational Lab\IMM2\JHedley_h2sio_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=1386119. 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) = -365.899602513 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0047 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 0.015466279 2 1 0.000000000 0.001263390 -0.003407645 3 1 0.000000000 -0.001263390 -0.003407645 4 8 0.000000000 0.000000000 -0.008650990 ------------------------------------------------------------------- Cartesian Forces: Max 0.015466279 RMS 0.005326520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008650990 RMS 0.004507142 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= -6.28D-03 DEPred=-5.22D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 5.0454D-01 4.8346D-01 Trust test= 1.20D+00 RLast= 1.61D-01 DXMaxT set to 4.83D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18241 R2 -0.00010 0.18241 R3 0.00165 0.00165 0.46700 A1 0.00258 0.00258 -0.03657 0.15057 A2 -0.00129 -0.00129 0.01828 0.00471 0.15764 A3 -0.00129 -0.00129 0.01828 0.00471 -0.00236 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15764 D1 0.00000 0.04202 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.13921 0.16000 0.18252 0.18282 Eigenvalues --- 0.47314 RFO step: Lambda=-2.34277277D-04 EMin= 4.20159852D-02 Quartic linear search produced a step of 0.18372. Iteration 1 RMS(Cart)= 0.02372097 RMS(Int)= 0.00036274 Iteration 2 RMS(Cart)= 0.00035072 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80311 0.00075 0.00462 -0.00127 0.00335 2.80646 R2 2.80311 0.00075 0.00462 -0.00127 0.00335 2.80646 R3 2.91208 -0.00865 -0.02409 0.00421 -0.01989 2.89219 A1 2.01509 -0.00664 -0.01300 -0.03100 -0.04399 1.97110 A2 2.13405 0.00332 0.00650 0.01550 0.02200 2.15604 A3 2.13405 0.00332 0.00650 0.01550 0.02200 2.15604 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008651 0.000450 NO RMS Force 0.004507 0.000300 NO Maximum Displacement 0.031781 0.001800 NO RMS Displacement 0.023875 0.001200 NO Predicted change in Energy=-3.588043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 -0.415151 2 1 0 0.000000 -1.237958 -1.235535 3 1 0 0.000000 1.237958 -1.235535 4 8 0 0.000000 0.000000 1.115332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.485116 0.000000 3 H 1.485116 2.475915 0.000000 4 O 1.530483 2.656899 2.656899 0.000000 Stoichiometry H2OSi Framework group C2V[C2(OSi),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.441796 2 1 0 0.000000 1.237958 1.262180 3 1 0 0.000000 -1.237958 1.262180 4 8 0 0.000000 0.000000 -1.088687 --------------------------------------------------------------------- Rotational constants (GHZ): 163.6027407 18.3823311 16.5255299 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.1023762900 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 44 RedAO= T EigKep= 1.84D-02 NBF= 22 3 8 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 8 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jgh116\Computational Lab\IMM2\JHedley_h2sio_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=1386119. 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) = -365.899973028 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0046 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 0.000803141 2 1 0.000000000 0.000356210 -0.001250097 3 1 0.000000000 -0.000356210 -0.001250097 4 8 0.000000000 0.000000000 0.001697053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001697053 RMS 0.000758523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317807 RMS 0.001267631 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.71D-04 DEPred=-3.59D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 8.1308D-01 1.7288D-01 Trust test= 1.03D+00 RLast= 5.76D-02 DXMaxT set to 4.83D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18231 R2 -0.00020 0.18231 R3 -0.00097 -0.00097 0.61305 A1 0.00413 0.00413 -0.02802 0.12777 A2 -0.00206 -0.00206 0.01401 0.01611 0.15194 A3 -0.00206 -0.00206 0.01401 0.01611 -0.00806 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15194 D1 0.00000 0.04202 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10864 0.16000 0.18252 0.18278 Eigenvalues --- 0.61540 RFO step: Lambda=-4.51794096D-05 EMin= 4.20159852D-02 Quartic linear search produced a step of 0.24018. Iteration 1 RMS(Cart)= 0.01211204 RMS(Int)= 0.00007711 Iteration 2 RMS(Cart)= 0.00007680 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.67D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80646 0.00039 0.00081 0.00203 0.00284 2.80930 R2 2.80646 0.00039 0.00081 0.00203 0.00284 2.80930 R3 2.89219 0.00170 -0.00478 0.00620 0.00142 2.89362 A1 1.97110 -0.00232 -0.01057 -0.00965 -0.02022 1.95088 A2 2.15604 0.00116 0.00528 0.00483 0.01011 2.16615 A3 2.15604 0.00116 0.00528 0.00483 0.01011 2.16615 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.013648 0.001800 NO RMS Displacement 0.012142 0.001200 NO Predicted change in Energy=-3.813242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 -0.408681 2 1 0 0.000000 -1.230844 -1.242381 3 1 0 0.000000 1.230844 -1.242381 4 8 0 0.000000 0.000000 1.122554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486618 0.000000 3 H 1.486618 2.461687 0.000000 4 O 1.531235 2.666064 2.666064 0.000000 Stoichiometry H2OSi Framework group C2V[C2(OSi),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.440937 2 1 0 0.000000 1.230844 1.274637 3 1 0 0.000000 -1.230844 1.274637 4 8 0 0.000000 0.000000 -1.090299 --------------------------------------------------------------------- Rotational constants (GHZ): 165.4993487 18.3184035 16.4928785 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0635440896 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 44 RedAO= T EigKep= 1.84D-02 NBF= 22 3 8 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 8 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jgh116\Computational Lab\IMM2\JHedley_h2sio_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1386119. 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) = -365.900013567 A.U. after 8 cycles NFock= 8 Conv=0.16D-08 -V/T= 2.0046 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 -0.000413374 2 1 0.000000000 0.000088073 -0.000057836 3 1 0.000000000 -0.000088073 -0.000057836 4 8 0.000000000 0.000000000 0.000529046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529046 RMS 0.000198530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529046 RMS 0.000218094 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.05D-05 DEPred=-3.81D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.1308D-01 7.5384D-02 Trust test= 1.06D+00 RLast= 2.51D-02 DXMaxT set to 4.83D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18282 R2 0.00030 0.18282 R3 0.00040 0.00040 0.53927 A1 0.00284 0.00284 -0.01315 0.12366 A2 -0.00142 -0.00142 0.00657 0.01817 0.15092 A3 -0.00142 -0.00142 0.00657 0.01817 -0.00908 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15092 D1 0.00000 0.04202 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10458 0.16000 0.18252 0.18343 Eigenvalues --- 0.53986 RFO step: Lambda=-4.10533290D-07 EMin= 4.20159852D-02 Quartic linear search produced a step of 0.08745. Iteration 1 RMS(Cart)= 0.00115249 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.33D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80930 -0.00004 0.00025 -0.00043 -0.00019 2.80911 R2 2.80930 -0.00004 0.00025 -0.00043 -0.00019 2.80911 R3 2.89362 0.00053 0.00012 0.00080 0.00092 2.89454 A1 1.95088 -0.00018 -0.00177 0.00017 -0.00159 1.94929 A2 2.16615 0.00009 0.00088 -0.00009 0.00080 2.16695 A3 2.16615 0.00009 0.00088 -0.00009 0.00080 2.16695 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.001567 0.001800 YES RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-4.705026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 -0.408340 2 1 0 0.000000 -1.230097 -1.242966 3 1 0 0.000000 1.230097 -1.242966 4 8 0 0.000000 0.000000 1.123384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460193 0.000000 4 O 1.531724 2.666974 2.666974 0.000000 Stoichiometry H2OSi Framework group C2V[C2(OSi),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.441022 2 1 0 0.000000 1.230097 1.275648 3 1 0 0.000000 -1.230097 1.275648 4 8 0 0.000000 0.000000 -1.090701 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7003868 18.3043772 16.4834992 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0509118588 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 44 RedAO= T EigKep= 1.84D-02 NBF= 22 3 8 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 8 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jgh116\Computational Lab\IMM2\JHedley_h2sio_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1386119. 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) = -365.900014028 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0046 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 0.000022915 2 1 0.000000000 0.000001543 0.000000085 3 1 0.000000000 -0.000001543 0.000000085 4 8 0.000000000 0.000000000 -0.000023086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023086 RMS 0.000009411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023086 RMS 0.000008781 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.61D-07 DEPred=-4.71D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.18D-03 DXMaxT set to 4.83D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18283 R2 0.00031 0.18283 R3 0.00192 0.00192 0.55314 A1 0.00283 0.00283 -0.01770 0.12159 A2 -0.00142 -0.00142 0.00885 0.01920 0.15040 A3 -0.00142 -0.00142 0.00885 0.01920 -0.00960 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15040 D1 0.00000 0.04202 ITU= 0 1 1 1 0 Eigenvalues --- 0.04202 0.10104 0.16000 0.18252 0.18343 Eigenvalues --- 0.55420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98197 0.01803 Iteration 1 RMS(Cart)= 0.00001648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.40D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.89454 -0.00002 -0.00002 -0.00003 -0.00004 2.89450 A1 1.94929 0.00000 0.00003 -0.00005 -0.00002 1.94926 A2 2.16695 0.00000 -0.00001 0.00003 0.00001 2.16696 A3 2.16695 0.00000 -0.00001 0.00003 0.00001 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000016 0.001200 YES Predicted change in Energy=-5.256512D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.6859 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1571 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1571 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 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 -0.408340 2 1 0 0.000000 -1.230097 -1.242966 3 1 0 0.000000 1.230097 -1.242966 4 8 0 0.000000 0.000000 1.123384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460193 0.000000 4 O 1.531724 2.666974 2.666974 0.000000 Stoichiometry H2OSi Framework group C2V[C2(OSi),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.441022 2 1 0 0.000000 1.230097 1.275648 3 1 0 0.000000 -1.230097 1.275648 4 8 0 0.000000 0.000000 -1.090701 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7003868 18.3043772 16.4834992 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 Alpha occ. eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 Alpha occ. eigenvalues -- -0.31773 -0.28497 Alpha virt. eigenvalues -- -0.07728 0.00248 0.06077 0.13657 0.14503 Alpha virt. eigenvalues -- 0.21592 0.23422 0.36528 0.53903 0.61579 Alpha virt. eigenvalues -- 0.63468 0.64951 0.83916 0.96122 1.00627 Alpha virt. eigenvalues -- 1.01704 1.12578 1.15449 1.21426 1.82795 Alpha virt. eigenvalues -- 1.83634 1.90076 2.00896 2.07829 2.10357 Alpha virt. eigenvalues -- 2.18870 2.19269 2.51038 2.72415 2.77104 Alpha virt. eigenvalues -- 2.99650 3.60914 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B1)--O (B2)--O Eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 1 1 Si 1S 0.99659 0.00002 -0.26803 0.00000 0.00000 2 2S 0.01286 -0.00012 1.02358 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99168 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99158 5 2PZ -0.00004 0.00000 0.00513 0.00000 0.00000 6 3S -0.02793 0.00089 0.07915 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.03094 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03122 9 3PZ 0.00067 -0.00030 -0.00174 0.00000 0.00000 10 4S 0.00432 -0.00118 -0.01597 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00887 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00677 13 4PZ 0.00000 0.00101 -0.00039 0.00000 0.00000 14 5XX 0.00974 -0.00032 -0.01934 0.00000 0.00000 15 5YY 0.00975 -0.00041 -0.01960 0.00000 0.00000 16 5ZZ 0.00934 -0.00009 -0.01819 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00058 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00169 20 2 H 1S 0.00015 0.00006 -0.00066 0.00000 -0.00057 21 2S -0.00003 -0.00001 0.00036 0.00000 -0.00136 22 3PX 0.00000 0.00000 0.00000 -0.00036 0.00000 23 3PY 0.00014 -0.00001 -0.00033 0.00000 -0.00041 24 3PZ 0.00008 -0.00008 -0.00021 0.00000 -0.00003 25 3 H 1S 0.00015 0.00006 -0.00066 0.00000 0.00057 26 2S -0.00003 -0.00001 0.00036 0.00000 0.00136 27 3PX 0.00000 0.00000 0.00000 -0.00036 0.00000 28 3PY -0.00014 0.00001 0.00033 0.00000 -0.00041 29 3PZ 0.00008 -0.00008 -0.00021 0.00000 0.00003 30 4 O 1S 0.00000 0.99289 -0.00041 0.00000 0.00000 31 2S -0.00015 0.02608 0.00090 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00000 0.00039 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 34 2PZ -0.00023 0.00084 0.00152 0.00000 0.00000 35 3S 0.00085 0.00985 -0.00335 0.00000 0.00000 36 3PX 0.00000 0.00000 0.00000 -0.00067 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 -0.00109 38 3PZ 0.00078 -0.00014 -0.00284 0.00000 0.00000 39 4XX 0.00005 -0.00774 -0.00022 0.00000 0.00000 40 4YY 0.00005 -0.00772 -0.00023 0.00000 0.00000 41 4ZZ -0.00002 -0.00777 0.00117 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 6 7 8 9 10 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 1 1 Si 1S 0.00131 0.02400 0.05382 0.00000 0.01569 2 2S -0.00528 -0.11298 -0.24805 0.00000 -0.06202 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.17353 0.00000 5 2PZ 0.99092 0.08511 -0.07800 0.00000 0.14988 6 3S 0.00037 0.20316 0.55485 0.00000 0.23319 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.41168 0.00000 9 3PZ 0.03379 -0.13298 0.19009 0.00000 -0.36905 10 4S -0.00117 -0.00266 0.13209 0.00000 -0.04931 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.07558 0.00000 13 4PZ -0.00721 0.01451 0.03269 0.00000 0.01293 14 5XX -0.00059 -0.03303 -0.03310 0.00000 -0.02272 15 5YY 0.00031 -0.03815 0.01470 0.00000 -0.06337 16 5ZZ -0.00155 0.04692 -0.02710 0.00000 0.03662 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 0.05780 0.00000 20 2 H 1S -0.00044 0.01125 0.17844 0.22748 -0.08691 21 2S -0.00051 0.00688 0.13316 0.23786 -0.10299 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00006 -0.00232 -0.01119 -0.00704 0.00253 24 3PZ -0.00048 -0.00242 -0.00627 -0.00593 -0.00184 25 3 H 1S -0.00044 0.01125 0.17844 -0.22748 -0.08691 26 2S -0.00051 0.00688 0.13316 -0.23786 -0.10299 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00006 0.00232 0.01119 -0.00704 -0.00253 29 3PZ -0.00048 -0.00242 -0.00627 0.00593 -0.00184 30 4 O 1S 0.00161 -0.21450 0.05555 0.00000 0.06624 31 2S -0.00289 0.48077 -0.12624 0.00000 -0.12636 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.00000 0.18615 0.00000 34 2PZ -0.00430 0.11986 0.11127 0.00000 0.54900 35 3S 0.00570 0.43266 -0.17435 0.00000 -0.35544 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.10652 0.00000 38 3PZ 0.00321 0.03321 0.06417 0.00000 0.28378 39 4XX 0.00060 -0.00263 0.00052 0.00000 0.00373 40 4YY 0.00059 -0.00602 0.00072 0.00000 0.00434 41 4ZZ -0.00365 0.01866 0.01296 0.00000 0.03644 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.01470 0.00000 11 12 13 14 15 (B1)--O (B2)--O (B1)--V (A1)--V (A1)--V Eigenvalues -- -0.31773 -0.28497 -0.07728 0.00248 0.06077 1 1 Si 1S 0.00000 0.00000 0.00000 0.03380 0.01438 2 2S 0.00000 0.00000 0.00000 -0.16531 -0.06630 3 2PX -0.12459 0.00000 -0.18450 0.00000 0.00000 4 2PY 0.00000 -0.00108 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00217 -0.09540 6 3S 0.00000 0.00000 0.00000 0.36536 0.18020 7 3PX 0.30846 0.00000 0.51682 0.00000 0.00000 8 3PY 0.00000 0.00783 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00782 0.33246 10 4S 0.00000 0.00000 0.00000 1.15863 0.85162 11 4PX 0.15588 0.00000 0.55077 0.00000 0.00000 12 4PY 0.00000 0.15725 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.44408 1.32499 14 5XX 0.00000 0.00000 0.00000 0.14749 0.06581 15 5YY 0.00000 0.00000 0.00000 0.00541 -0.15885 16 5ZZ 0.00000 0.00000 0.00000 -0.13138 0.09137 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.06622 0.00000 0.09618 0.00000 0.00000 19 5YZ 0.00000 -0.12199 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 -0.11650 0.00000 -0.14292 -0.13124 21 2S 0.00000 -0.26755 0.00000 -0.55193 -0.98739 22 3PX 0.00310 0.00000 0.01510 0.00000 0.00000 23 3PY 0.00000 0.00114 0.00000 0.00250 -0.01130 24 3PZ 0.00000 -0.00055 0.00000 -0.00873 0.01798 25 3 H 1S 0.00000 0.11650 0.00000 -0.14292 -0.13124 26 2S 0.00000 0.26755 0.00000 -0.55193 -0.98739 27 3PX 0.00310 0.00000 0.01510 0.00000 0.00000 28 3PY 0.00000 0.00114 0.00000 -0.00250 0.01130 29 3PZ 0.00000 0.00055 0.00000 -0.00873 0.01798 30 4 O 1S 0.00000 0.00000 0.00000 0.06813 -0.04433 31 2S 0.00000 0.00000 0.00000 -0.08117 0.00279 32 2PX 0.53811 0.00000 -0.34315 0.00000 0.00000 33 2PY 0.00000 0.57555 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 -0.22556 0.00830 35 3S 0.00000 0.00000 0.00000 -0.69302 0.62135 36 3PX 0.37424 0.00000 -0.35737 0.00000 0.00000 37 3PY 0.00000 0.40719 0.00000 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 -0.22726 0.02641 39 4XX 0.00000 0.00000 0.00000 0.04326 -0.03846 40 4YY 0.00000 0.00000 0.00000 0.03846 -0.04777 41 4ZZ 0.00000 0.00000 0.00000 0.02771 -0.04063 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.03117 0.00000 -0.00803 0.00000 0.00000 44 4YZ 0.00000 0.02714 0.00000 0.00000 0.00000 16 17 18 19 20 (B2)--V (A1)--V (B2)--V (B1)--V (A1)--V Eigenvalues -- 0.13657 0.14503 0.21592 0.23422 0.36528 1 1 Si 1S 0.00000 -0.05787 0.00000 0.00000 -0.03545 2 2S 0.00000 0.05706 0.00000 0.00000 0.04340 3 2PX 0.00000 0.00000 0.00000 -0.28168 0.00000 4 2PY -0.06166 0.00000 -0.29969 0.00000 0.00000 5 2PZ 0.00000 0.12795 0.00000 0.00000 -0.24145 6 3S 0.00000 -1.62156 0.00000 0.00000 -0.97043 7 3PX 0.00000 0.00000 0.00000 1.25997 0.00000 8 3PY 0.17044 0.00000 1.33181 0.00000 0.00000 9 3PZ 0.00000 -0.61411 0.00000 0.00000 1.17524 10 4S 0.00000 1.97314 0.00000 0.00000 0.91069 11 4PX 0.00000 0.00000 0.00000 -1.24330 0.00000 12 4PY 1.66024 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0.00000 0.00000 0.00000 0.00017 25 3 H 1S -0.00407 0.00000 0.00000 0.00000 0.20968 26 2S -0.03492 0.00000 -0.00001 0.00000 0.15545 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00002 0.00000 0.00000 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00186 0.00000 0.00000 0.00000 0.00000 34 2PZ -0.00133 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 0.00000 -0.00001 0.00005 36 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 37 3PY -0.01106 0.00000 0.00000 0.00002 -0.00047 38 3PZ -0.00521 0.00000 0.00000 0.00004 -0.00050 39 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 41 4ZZ -0.00016 0.00000 0.00000 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ -0.00015 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.31310 27 3PX 0.00000 0.00002 28 3PY 0.00000 0.00000 0.00038 29 3PZ 0.00000 0.00000 0.00000 0.00017 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.07862 31 2S -0.00002 0.00000 0.00000 0.00000 -0.04329 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00186 0.00000 0.00000 0.00000 0.00000 34 2PZ -0.00133 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 0.00000 -0.00001 -0.03889 36 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 37 3PY -0.01106 0.00000 0.00000 0.00002 0.00000 38 3PZ -0.00521 0.00000 0.00000 0.00004 0.00000 39 4XX -0.00001 0.00000 0.00000 0.00000 -0.00046 40 4YY -0.00002 0.00000 0.00000 0.00000 -0.00041 41 4ZZ -0.00016 0.00000 0.00000 0.00000 -0.00058 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ -0.00015 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.52746 32 2PX 0.00000 0.57912 33 2PY 0.00000 0.00000 0.73181 34 2PZ 0.00000 0.00000 0.00000 0.65634 35 3S 0.42026 0.00000 0.00000 0.00000 0.68815 36 3PX 0.00000 0.20200 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.25496 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.16740 0.00000 39 4XX -0.00219 0.00000 0.00000 0.00000 -0.00367 40 4YY -0.00409 0.00000 0.00000 0.00000 -0.00608 41 4ZZ 0.00278 0.00000 0.00000 0.00000 -0.01013 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.28012 37 3PY 0.00000 0.35431 38 3PZ 0.00000 0.00000 0.17154 39 4XX 0.00000 0.00000 0.00000 0.00016 40 4YY 0.00000 0.00000 0.00000 0.00006 0.00023 41 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00008 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 4ZZ 0.00384 42 4XY 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00194 44 4YZ 0.00000 0.00000 0.00000 0.00191 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99088 3 2PX 1.98572 4 2PY 1.98874 5 2PZ 1.98939 6 3S 1.07786 7 3PX 0.35750 8 3PY 0.67529 9 3PZ 0.62580 10 4S 0.18388 11 4PX 0.16738 12 4PY 0.12212 13 4PZ 0.01199 14 5XX -0.05673 15 5YY -0.00297 16 5ZZ 0.02929 17 5XY 0.00000 18 5XZ 0.03544 19 5YZ 0.13824 20 2 H 1S 0.50498 21 2S 0.57894 22 3PX 0.00027 23 3PY 0.00384 24 3PZ 0.00177 25 3 H 1S 0.50498 26 2S 0.57894 27 3PX 0.00027 28 3PY 0.00384 29 3PZ 0.00177 30 4 O 1S 1.99286 31 2S 0.93149 32 2PX 0.83105 33 2PY 1.02910 34 2PZ 0.95785 35 3S 0.95745 36 3PX 0.61564 37 3PY 0.69935 38 3PZ 0.47217 39 4XX -0.00536 40 4YY -0.00992 41 4ZZ 0.01778 42 4XY 0.00000 43 4XZ 0.00673 44 4YZ 0.00567 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097384 0.316989 0.316989 0.587190 2 H 0.316989 0.834242 -0.043132 -0.018303 3 H 0.316989 -0.043132 0.834242 -0.018303 4 O 0.587190 -0.018303 -0.018303 7.951271 Mulliken charges: 1 1 Si 0.681448 2 H -0.089796 3 H -0.089796 4 O -0.501855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 4 O -0.501855 Electronic spatial extent (au): = 108.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.4340 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8491 YY= -19.0712 ZZ= -21.4806 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2845 YY= 0.0625 ZZ= -2.3470 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8468 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3656 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5991 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.8625 YYYY= -40.6039 ZZZZ= -97.3468 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1591 XXZZ= -18.6251 YYZZ= -23.5132 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205091185883D+01 E-N=-9.737340536190D+02 KE= 3.642252401995D+02 Symmetry A1 KE= 3.059495307084D+02 Symmetry A2 KE= 1.235774090376D-34 Symmetry B1 KE= 2.805304160191D+01 Symmetry B2 KE= 3.022266788925D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.174504 92.107198 2 (A1)--O -19.123196 29.033455 3 (A1)--O -5.326293 13.112941 4 (B1)--O -3.689234 12.150944 5 (B2)--O -3.682204 12.148800 6 (A1)--O -3.681783 12.133841 7 (A1)--O -0.924655 2.864783 8 (A1)--O -0.526995 1.362512 9 (B2)--O -0.396972 0.995983 10 (A1)--O -0.353459 2.360036 11 (B1)--O -0.317733 1.875577 12 (B2)--O -0.284975 1.966552 13 (B1)--V -0.077280 1.358139 14 (A1)--V 0.002483 1.238016 15 (A1)--V 0.060767 0.730857 16 (B2)--V 0.136567 0.873973 17 (A1)--V 0.145031 1.229935 18 (B2)--V 0.215923 1.777193 19 (B1)--V 0.234216 1.511902 20 (A1)--V 0.365280 2.199754 21 (A2)--V 0.539030 1.546781 22 (B1)--V 0.615793 2.035998 23 (B2)--V 0.634679 1.550834 24 (A1)--V 0.649513 1.536768 25 (A1)--V 0.839159 2.299562 26 (A1)--V 0.961223 2.496497 27 (B1)--V 1.006270 3.311983 28 (B2)--V 1.017039 3.404180 29 (A1)--V 1.125778 4.009121 30 (B2)--V 1.154495 2.691716 31 (A1)--V 1.214256 2.177356 32 (A2)--V 1.827950 2.803071 33 (A1)--V 1.836336 2.820564 34 (B2)--V 1.900759 2.830791 35 (B1)--V 2.008964 3.054451 36 (A2)--V 2.078288 2.920787 37 (B1)--V 2.103570 3.056306 38 (B2)--V 2.188699 3.246559 39 (A1)--V 2.192690 3.130484 40 (A1)--V 2.510382 4.305395 41 (A1)--V 2.724151 4.463093 42 (B2)--V 2.771038 3.947747 43 (A1)--V 2.996503 7.677734 44 (A1)--V 3.609143 9.845097 Total kinetic energy from orbitals= 3.642252401995D+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: H2SiO Optimisation Storage needed: 6104 in NPA, 7911 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.24821 2 Si 1 S Cor( 2S) 1.99940 -6.15230 3 Si 1 S Val( 3S) 0.93767 -0.27610 4 Si 1 S Ryd( 4S) 0.00212 0.33589 5 Si 1 S Ryd( 5S) 0.00002 2.77318 6 Si 1 px Cor( 2p) 1.99956 -3.68670 7 Si 1 px Val( 3p) 0.43861 -0.10672 8 Si 1 px Ryd( 4p) 0.00432 0.21227 9 Si 1 py Cor( 2p) 1.99986 -3.67666 10 Si 1 py Val( 3p) 0.66281 0.03875 11 Si 1 py Ryd( 4p) 0.01011 0.23750 12 Si 1 pz Cor( 2p) 1.99977 -3.67044 13 Si 1 pz Val( 3p) 0.42688 0.06117 14 Si 1 pz Ryd( 4p) 0.00339 0.28393 15 Si 1 dxy Ryd( 3d) 0.00000 0.60424 16 Si 1 dxz Ryd( 3d) 0.00867 0.76939 17 Si 1 dyz Ryd( 3d) 0.02664 1.08803 18 Si 1 dx2y2 Ryd( 3d) 0.00247 0.79107 19 Si 1 dz2 Ryd( 3d) 0.00534 1.14428 20 H 2 S Val( 1S) 1.23339 -0.19976 21 H 2 S Ryd( 2S) 0.00054 0.79835 22 H 2 px Ryd( 2p) 0.00000 2.02685 23 H 2 py Ryd( 2p) 0.00135 2.38202 24 H 2 pz Ryd( 2p) 0.00039 2.21609 25 H 3 S Val( 1S) 1.23339 -0.19976 26 H 3 S Ryd( 2S) 0.00054 0.79835 27 H 3 px Ryd( 2p) 0.00000 2.02685 28 H 3 py Ryd( 2p) 0.00135 2.38202 29 H 3 pz Ryd( 2p) 0.00039 2.21609 30 O 4 S Cor( 1S) 1.99995 -18.90106 31 O 4 S Val( 2S) 1.85224 -0.99035 32 O 4 S Ryd( 3S) 0.00182 1.35669 33 O 4 S Ryd( 4S) 0.00000 3.55206 34 O 4 px Val( 2p) 1.54552 -0.25168 35 O 4 px Ryd( 3p) 0.00000 0.95420 36 O 4 py Val( 2p) 1.85446 -0.25927 37 O 4 py Ryd( 3p) 0.00192 1.04120 38 O 4 pz Val( 2p) 1.73351 -0.33607 39 O 4 pz Ryd( 3p) 0.00018 1.01004 40 O 4 dxy Ryd( 3d) 0.00000 1.82965 41 O 4 dxz Ryd( 3d) 0.00333 1.95148 42 O 4 dyz Ryd( 3d) 0.00401 1.97472 43 O 4 dx2y2 Ryd( 3d) 0.00001 1.83211 44 O 4 dz2 Ryd( 3d) 0.00407 2.37329 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.47236 9.99859 2.46597 0.06307 12.52764 H 2 -0.23566 0.00000 1.23339 0.00228 1.23566 H 3 -0.23566 0.00000 1.23339 0.00228 1.23566 O 4 -1.00104 1.99995 6.98573 0.01535 9.00104 ======================================================================= * Total * 0.00000 11.99854 11.91848 0.08298 24.00000 Natural Population -------------------------------------------------------- Core 11.99854 ( 99.9878% of 12) Valence 11.91848 ( 99.3206% of 12) Natural Minimal Basis 23.91702 ( 99.6542% of 24) Natural Rydberg Basis 0.08298 ( 0.3458% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.94)3p( 1.53)3d( 0.04)4p( 0.02) H 2 1S( 1.23) H 3 1S( 1.23) O 4 [core]2S( 1.85)2p( 5.13)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 23.63889 0.36111 6 5 0 1 2 1 0.05 2(2) 1.90 23.63889 0.36111 6 5 0 1 2 1 0.05 3(1) 1.80 23.76950 0.23050 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99854 ( 99.988% of 12) Valence Lewis 11.77096 ( 98.091% of 12) ================== ============================ Total Lewis 23.76950 ( 99.040% of 24) ----------------------------------------------------- Valence non-Lewis 0.18691 ( 0.779% of 24) Rydberg non-Lewis 0.04359 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.23050 ( 0.960% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96766) BD ( 1)Si 1 - H 2 ( 38.82%) 0.6230*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.0000 0.0000 0.0000 0.6975 -0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 0.1037 -0.0369 -0.0271 ( 61.18%) 0.7822* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0000 -0.0281 -0.0169 2. (1.96766) BD ( 1)Si 1 - H 3 ( 38.82%) 0.6230*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.0000 0.0000 0.0000 -0.6975 0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 -0.1037 -0.0369 -0.0271 ( 61.18%) 0.7822* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0000 0.0281 -0.0169 3. (2.00000) BD ( 1)Si 1 - O 4 ( 22.56%) 0.4750*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1385 0.0000 0.0000 0.0000 ( 77.44%) 0.8800* O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0464 0.0000 0.0000 0.0000 4. (1.98987) BD ( 2)Si 1 - O 4 ( 19.64%) 0.4432*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 0.6053 -0.0510 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0304 0.1162 ( 80.36%) 0.8964* O 4 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 0.5918 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0020 0.0489 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. (1.99940) 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. (1.99956) 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. (1.99986) 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. (1.99977) 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 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98747) LP ( 1) O 4 s( 64.95%)p 0.54( 35.04%)d 0.00( 0.01%) -0.0001 0.8058 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5919 -0.0077 0.0000 0.0000 0.0000 0.0012 -0.0096 12. (1.85831) LP ( 2) O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0454 0.0000 0.0000 13. (0.03654) RY*( 1)Si 1 s( 0.00%)p 1.00( 31.70%)d 2.15( 68.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1633 -0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 14. (0.00316) RY*( 2)Si 1 s( 34.82%)p 1.70( 59.03%)d 0.18( 6.14%) 0.0000 0.0000 0.0123 0.5876 -0.0526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1109 -0.7603 0.0000 0.0000 0.0000 -0.2214 -0.1114 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 33.35%)d 2.00( 66.65%) 16. (0.00004) RY*( 4)Si 1 s( 0.98%)p 0.79( 0.77%)d99.77( 98.24%) 17. (0.00000) RY*( 5)Si 1 s( 48.48%)p 0.86( 41.55%)d 0.21( 9.97%) 18. (0.00000) RY*( 6)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*( 7)Si 1 s( 99.60%)p 0.00( 0.16%)d 0.00( 0.24%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 68.57%)d 0.46( 31.43%) 21. (0.00000) RY*( 9)Si 1 s( 16.02%)p 0.03( 0.44%)d 5.21( 83.54%) 22. (0.00000) RY*(10)Si 1 s( 0.00%)p 1.00( 70.45%)d 0.42( 29.55%) 23. (0.00067) RY*( 1) H 2 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.0000 0.4592 0.0796 24. (0.00014) RY*( 2) H 2 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.0000 -0.8145 -0.3581 25. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 4) H 2 s( 1.00%)p99.28( 99.00%) 27. (0.00067) RY*( 1) H 3 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.0000 -0.4592 0.0796 28. (0.00014) RY*( 2) H 3 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.0000 0.8145 -0.3581 29. (0.00000) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*( 4) H 3 s( 1.00%)p99.28( 99.00%) 31. (0.00208) RY*( 1) O 4 s( 0.00%)p 1.00( 91.18%)d 0.10( 8.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0173 0.9547 0.0000 0.0000 0.0000 0.0000 -0.2970 0.0000 0.0000 32. (0.00008) RY*( 2) O 4 s( 6.39%)p12.32( 78.72%)d 2.33( 14.89%) 33. (0.00002) RY*( 3) O 4 s( 0.97%)p14.47( 14.07%)d87.36( 84.96%) 34. (0.00000) RY*( 4) O 4 s( 92.40%)p 0.08( 7.24%)d 0.00( 0.36%) 35. (0.00000) RY*( 5) O 4 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 39. (0.00000) RY*( 9) O 4 s( 0.23%)p 0.99( 0.23%)d99.99( 99.55%) 40. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00(100.00%) 41. (0.07984) BD*( 1)Si 1 - H 2 ( 61.18%) 0.7822*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.0000 0.0000 0.0000 0.6975 -0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 0.1037 -0.0369 -0.0271 ( 38.82%) -0.6230* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0000 -0.0281 -0.0169 42. (0.07984) BD*( 1)Si 1 - H 3 ( 61.18%) 0.7822*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.0000 0.0000 0.0000 -0.6975 0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 -0.1037 -0.0369 -0.0271 ( 38.82%) -0.6230* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0000 0.0281 -0.0169 43. (0.00040) BD*( 1)Si 1 - O 4 ( 77.44%) 0.8800*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1385 0.0000 0.0000 0.0000 ( 22.56%) -0.4750* O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0464 0.0000 0.0000 0.0000 44. (0.02684) BD*( 2)Si 1 - O 4 ( 80.36%) 0.8964*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 0.6053 -0.0510 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0304 0.1162 ( 19.64%) -0.4432* O 4 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 0.5918 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0020 0.0489 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 55.8 90.0 58.1 90.0 2.3 -- -- -- 2. BD ( 1)Si 1 - H 3 55.8 270.0 58.1 270.0 2.3 -- -- -- 3. BD ( 1)Si 1 - O 4 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 11. LP ( 1) O 4 -- -- 180.0 0.0 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 13. RY*( 1)Si 1 0.63 1.28 0.025 1. BD ( 1)Si 1 - H 2 / 31. RY*( 1) O 4 1.02 1.62 0.037 1. BD ( 1)Si 1 - H 2 / 42. BD*( 1)Si 1 - H 3 6.42 0.70 0.061 1. BD ( 1)Si 1 - H 2 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 2. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.63 1.28 0.025 2. BD ( 1)Si 1 - H 3 / 31. RY*( 1) O 4 1.02 1.62 0.037 2. BD ( 1)Si 1 - H 3 / 41. BD*( 1)Si 1 - H 2 6.42 0.70 0.061 2. BD ( 1)Si 1 - H 3 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 4. BD ( 2)Si 1 - O 4 / 14. RY*( 2)Si 1 0.56 1.23 0.024 4. BD ( 2)Si 1 - O 4 / 41. BD*( 1)Si 1 - H 2 1.57 1.07 0.037 4. BD ( 2)Si 1 - O 4 / 42. BD*( 1)Si 1 - H 3 1.57 1.07 0.037 6. CR ( 2)Si 1 / 44. BD*( 2)Si 1 - O 4 2.18 6.43 0.106 7. CR ( 3)Si 1 / 43. BD*( 1)Si 1 - O 4 0.91 3.66 0.051 9. CR ( 5)Si 1 / 44. BD*( 2)Si 1 - O 4 0.70 3.95 0.047 10. CR ( 1) O 4 / 14. RY*( 2)Si 1 0.91 19.30 0.118 11. LP ( 1) O 4 / 14. RY*( 2)Si 1 2.01 1.11 0.042 11. LP ( 1) O 4 / 41. BD*( 1)Si 1 - H 2 0.76 0.94 0.024 11. LP ( 1) O 4 / 42. BD*( 1)Si 1 - H 3 0.76 0.94 0.024 12. LP ( 2) O 4 / 13. RY*( 1)Si 1 8.84 1.07 0.089 12. LP ( 2) O 4 / 22. RY*( 10)Si 1 2.48 0.72 0.039 12. LP ( 2) O 4 / 38. RY*( 8) O 4 0.61 2.13 0.033 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 12.28 0.49 0.070 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 12.28 0.49 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1)Si 1 - H 2 1.96766 -0.46928 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96766 -0.46928 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 2.00000 -0.31945 4. BD ( 2)Si 1 - O 4 1.98987 -0.84038 41(g),42(g),14(g) 5. CR ( 1)Si 1 2.00000 -65.24821 6. CR ( 2)Si 1 1.99940 -6.15225 44(g) 7. CR ( 3)Si 1 1.99956 -3.68670 43(g) 8. CR ( 4)Si 1 1.99986 -3.67666 9. CR ( 5)Si 1 1.99977 -3.67044 44(g) 10. CR ( 1) O 4 1.99995 -18.90139 14(v) 11. LP ( 1) O 4 1.98747 -0.71521 14(v),41(v),42(v) 12. LP ( 2) O 4 1.85831 -0.26046 41(v),42(v),13(v),22(v) 38(g) 13. RY*( 1)Si 1 0.03654 0.81059 14. RY*( 2)Si 1 0.00316 0.39380 15. RY*( 3)Si 1 0.00004 0.58773 16. RY*( 4)Si 1 0.00004 1.01944 17. RY*( 5)Si 1 0.00000 0.35506 18. RY*( 6)Si 1 0.00000 0.60424 19. RY*( 7)Si 1 0.00000 2.71691 20. RY*( 8)Si 1 0.00000 0.38334 21. RY*( 9)Si 1 0.00000 0.75491 22. RY*( 10)Si 1 0.00000 0.46222 23. RY*( 1) H 2 0.00067 1.18823 24. RY*( 2) H 2 0.00014 2.12181 25. RY*( 3) H 2 0.00000 2.02685 26. RY*( 4) H 2 0.00000 2.08404 27. RY*( 1) H 3 0.00067 1.18823 28. RY*( 2) H 3 0.00014 2.12181 29. RY*( 3) H 3 0.00000 2.02685 30. RY*( 4) H 3 0.00000 2.08404 31. RY*( 1) O 4 0.00208 1.14739 32. RY*( 2) O 4 0.00008 1.13384 33. RY*( 3) O 4 0.00002 2.27086 34. RY*( 4) O 4 0.00000 1.32570 35. RY*( 5) O 4 0.00000 3.55828 36. RY*( 6) O 4 0.00000 1.82965 37. RY*( 7) O 4 0.00000 1.95301 38. RY*( 8) O 4 0.00000 1.86972 39. RY*( 9) O 4 0.00000 1.83769 40. RY*( 10) O 4 0.00000 0.95422 41. BD*( 1)Si 1 - H 2 0.07984 0.22903 42. BD*( 1)Si 1 - H 3 0.07984 0.22903 43. BD*( 1)Si 1 - O 4 0.00040 -0.02990 44. BD*( 2)Si 1 - O 4 0.02684 0.27781 ------------------------------- Total Lewis 23.76950 ( 99.0396%) Valence non-Lewis 0.18691 ( 0.7788%) Rydberg non-Lewis 0.04359 ( 0.1816%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-146|FOpt|RB3LYP|6-31G(d,p)|H2O1Si1|JGH116|1 6-Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||H2SiO Optimisation||0,1|Si,0.,0.,-0.4083 401091|H,0.,-1.2300967399,-1.2429660455|H,0.,1.2300967399,-1.242966045 5|O,0.,0.,1.1233836501||Version=EM64W-G09RevD.01|State=1-A1|HF=-365.90 0014|RMSD=2.815e-009|RMSF=9.411e-006|Dipole=0.,0.,-1.3510236|Quadrupol e=1.6984666,0.0464407,-1.7449073,0.,0.,0.|PG=C02V [C2(O1Si1),SGV(H2)]| |@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 10:03:55 2017. 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: "\\icnas2.cc.ic.ac.uk\jgh116\Computational Lab\IMM2\JHedley_h2sio_optf_pop.chk" ------------------ H2SiO Optimisation ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,0.,0.,-0.4083401091 H,0,0.,-1.2300967399,-1.2429660455 H,0,0.,1.2300967399,-1.2429660455 O,0,0.,0.,1.1233836501 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5317 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.6859 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.1571 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.1571 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 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 -0.408340 2 1 0 0.000000 -1.230097 -1.242966 3 1 0 0.000000 1.230097 -1.242966 4 8 0 0.000000 0.000000 1.123384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486519 0.000000 3 H 1.486519 2.460193 0.000000 4 O 1.531724 2.666974 2.666974 0.000000 Stoichiometry H2OSi Framework group C2V[C2(OSi),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.441022 2 1 0 0.000000 1.230097 1.275648 3 1 0 0.000000 -1.230097 1.275648 4 8 0 0.000000 0.000000 -1.090701 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7003868 18.3043772 16.4834992 Standard basis: 6-31G(d,p) (6D, 7F) There are 22 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 22 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0509118588 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 44 RedAO= T EigKep= 1.84D-02 NBF= 22 3 8 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 22 3 8 11 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jgh116\Computational Lab\IMM2\JHedley_h2sio_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1386119. 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) = -365.900014028 A.U. after 1 cycles NFock= 1 Conv=0.56D-09 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 44 NBasis= 44 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 44 NOA= 12 NOB= 12 NVA= 32 NVB= 32 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=1359662. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.20D-15 8.33D-09 XBig12= 3.92D+01 4.81D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.20D-15 8.33D-09 XBig12= 1.08D+01 1.14D+00. 12 vectors produced by pass 2 Test12= 3.20D-15 8.33D-09 XBig12= 1.64D-01 1.96D-01. 12 vectors produced by pass 3 Test12= 3.20D-15 8.33D-09 XBig12= 1.47D-03 1.71D-02. 12 vectors produced by pass 4 Test12= 3.20D-15 8.33D-09 XBig12= 2.30D-06 5.47D-04. 7 vectors produced by pass 5 Test12= 3.20D-15 8.33D-09 XBig12= 2.46D-09 1.55D-05. 3 vectors produced by pass 6 Test12= 3.20D-15 8.33D-09 XBig12= 1.08D-12 3.63D-07. 1 vectors produced by pass 7 Test12= 3.20D-15 8.33D-09 XBig12= 1.16D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 9.83D-16 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 22.74 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 (A1) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 Alpha occ. eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 Alpha occ. eigenvalues -- -0.31773 -0.28497 Alpha virt. eigenvalues -- -0.07728 0.00248 0.06077 0.13657 0.14503 Alpha virt. eigenvalues -- 0.21592 0.23422 0.36528 0.53903 0.61579 Alpha virt. eigenvalues -- 0.63468 0.64951 0.83916 0.96122 1.00627 Alpha virt. eigenvalues -- 1.01704 1.12578 1.15449 1.21426 1.82795 Alpha virt. eigenvalues -- 1.83634 1.90076 2.00896 2.07829 2.10357 Alpha virt. eigenvalues -- 2.18870 2.19269 2.51038 2.72415 2.77104 Alpha virt. eigenvalues -- 2.99650 3.60914 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B1)--O (B2)--O Eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 1 1 Si 1S 0.99659 0.00002 -0.26803 0.00000 0.00000 2 2S 0.01286 -0.00012 1.02358 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.99168 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99158 5 2PZ -0.00004 0.00000 0.00513 0.00000 0.00000 6 3S -0.02793 0.00089 0.07915 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.03094 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.03122 9 3PZ 0.00067 -0.00030 -0.00174 0.00000 0.00000 10 4S 0.00432 -0.00118 -0.01597 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.00887 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00677 13 4PZ 0.00000 0.00101 -0.00039 0.00000 0.00000 14 5XX 0.00974 -0.00032 -0.01934 0.00000 0.00000 15 5YY 0.00975 -0.00041 -0.01960 0.00000 0.00000 16 5ZZ 0.00934 -0.00009 -0.01819 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00058 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00169 20 2 H 1S 0.00015 0.00006 -0.00066 0.00000 -0.00057 21 2S -0.00003 -0.00001 0.00036 0.00000 -0.00136 22 3PX 0.00000 0.00000 0.00000 -0.00036 0.00000 23 3PY 0.00014 -0.00001 -0.00033 0.00000 -0.00041 24 3PZ 0.00008 -0.00008 -0.00021 0.00000 -0.00003 25 3 H 1S 0.00015 0.00006 -0.00066 0.00000 0.00057 26 2S -0.00003 -0.00001 0.00036 0.00000 0.00136 27 3PX 0.00000 0.00000 0.00000 -0.00036 0.00000 28 3PY -0.00014 0.00001 0.00033 0.00000 -0.00041 29 3PZ 0.00008 -0.00008 -0.00021 0.00000 0.00003 30 4 O 1S 0.00000 0.99289 -0.00041 0.00000 0.00000 31 2S -0.00015 0.02608 0.00090 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00000 0.00039 0.00000 33 2PY 0.00000 0.00000 0.00000 0.00000 0.00061 34 2PZ -0.00023 0.00084 0.00152 0.00000 0.00000 35 3S 0.00085 0.00985 -0.00335 0.00000 0.00000 36 3PX 0.00000 0.00000 0.00000 -0.00067 0.00000 37 3PY 0.00000 0.00000 0.00000 0.00000 -0.00109 38 3PZ 0.00078 -0.00014 -0.00284 0.00000 0.00000 39 4XX 0.00005 -0.00774 -0.00022 0.00000 0.00000 40 4YY 0.00005 -0.00772 -0.00023 0.00000 0.00000 41 4ZZ -0.00002 -0.00777 0.00117 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00016 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00032 6 7 8 9 10 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 1 1 Si 1S 0.00131 0.02400 0.05382 0.00000 0.01569 2 2S -0.00528 -0.11298 -0.24805 0.00000 -0.06202 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.17353 0.00000 5 2PZ 0.99092 0.08511 -0.07800 0.00000 0.14988 6 3S 0.00037 0.20316 0.55485 0.00000 0.23319 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.41168 0.00000 9 3PZ 0.03379 -0.13298 0.19009 0.00000 -0.36905 10 4S -0.00117 -0.00266 0.13209 0.00000 -0.04931 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.07558 0.00000 13 4PZ -0.00721 0.01451 0.03269 0.00000 0.01293 14 5XX -0.00059 -0.03303 -0.03310 0.00000 -0.02272 15 5YY 0.00031 -0.03815 0.01470 0.00000 -0.06337 16 5ZZ -0.00155 0.04692 -0.02710 0.00000 0.03662 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 0.05780 0.00000 20 2 H 1S -0.00044 0.01125 0.17844 0.22748 -0.08691 21 2S -0.00051 0.00688 0.13316 0.23786 -0.10299 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY -0.00006 -0.00232 -0.01119 -0.00704 0.00253 24 3PZ -0.00048 -0.00242 -0.00627 -0.00593 -0.00184 25 3 H 1S -0.00044 0.01125 0.17844 -0.22748 -0.08691 26 2S -0.00051 0.00688 0.13316 -0.23786 -0.10299 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00006 0.00232 0.01119 -0.00704 -0.00253 29 3PZ -0.00048 -0.00242 -0.00627 0.00593 -0.00184 30 4 O 1S 0.00161 -0.21450 0.05555 0.00000 0.06624 31 2S -0.00289 0.48077 -0.12624 0.00000 -0.12636 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PY 0.00000 0.00000 0.00000 0.18615 0.00000 34 2PZ -0.00430 0.11986 0.11127 0.00000 0.54900 35 3S 0.00570 0.43266 -0.17435 0.00000 -0.35544 36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.00000 0.10652 0.00000 38 3PZ 0.00321 0.03321 0.06417 0.00000 0.28378 39 4XX 0.00060 -0.00263 0.00052 0.00000 0.00373 40 4YY 0.00059 -0.00602 0.00072 0.00000 0.00434 41 4ZZ -0.00365 0.01866 0.01296 0.00000 0.03644 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.01470 0.00000 11 12 13 14 15 (B1)--O (B2)--O (B1)--V (A1)--V (A1)--V Eigenvalues -- -0.31773 -0.28497 -0.07728 0.00248 0.06077 1 1 Si 1S 0.00000 0.00000 0.00000 0.03380 0.01438 2 2S 0.00000 0.00000 0.00000 -0.16531 -0.06630 3 2PX -0.12459 0.00000 -0.18450 0.00000 0.00000 4 2PY 0.00000 -0.00108 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00217 -0.09540 6 3S 0.00000 0.00000 0.00000 0.36536 0.18020 7 3PX 0.30846 0.00000 0.51682 0.00000 0.00000 8 3PY 0.00000 0.00783 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00782 0.33246 10 4S 0.00000 0.00000 0.00000 1.15863 0.85162 11 4PX 0.15588 0.00000 0.55077 0.00000 0.00000 12 4PY 0.00000 0.15725 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.44408 1.32499 14 5XX 0.00000 0.00000 0.00000 0.14749 0.06581 15 5YY 0.00000 0.00000 0.00000 0.00541 -0.15885 16 5ZZ 0.00000 0.00000 0.00000 -0.13138 0.09137 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0.00000 0.00000 0.00000 0.00017 25 3 H 1S -0.00407 0.00000 0.00000 0.00000 0.20968 26 2S -0.03492 0.00000 -0.00001 0.00000 0.15545 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00002 0.00000 0.00000 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00186 0.00000 0.00000 0.00000 0.00000 34 2PZ -0.00133 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 0.00000 -0.00001 0.00005 36 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 37 3PY -0.01106 0.00000 0.00000 0.00002 -0.00047 38 3PZ -0.00521 0.00000 0.00000 0.00004 -0.00050 39 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00002 0.00000 0.00000 0.00000 0.00000 41 4ZZ -0.00016 0.00000 0.00000 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ -0.00015 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.31310 27 3PX 0.00000 0.00002 28 3PY 0.00000 0.00000 0.00038 29 3PZ 0.00000 0.00000 0.00000 0.00017 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.07862 31 2S -0.00002 0.00000 0.00000 0.00000 -0.04329 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00186 0.00000 0.00000 0.00000 0.00000 34 2PZ -0.00133 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 0.00000 -0.00001 -0.03889 36 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 37 3PY -0.01106 0.00000 0.00000 0.00002 0.00000 38 3PZ -0.00521 0.00000 0.00000 0.00004 0.00000 39 4XX -0.00001 0.00000 0.00000 0.00000 -0.00046 40 4YY -0.00002 0.00000 0.00000 0.00000 -0.00041 41 4ZZ -0.00016 0.00000 0.00000 0.00000 -0.00058 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ -0.00015 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.52746 32 2PX 0.00000 0.57912 33 2PY 0.00000 0.00000 0.73181 34 2PZ 0.00000 0.00000 0.00000 0.65634 35 3S 0.42026 0.00000 0.00000 0.00000 0.68815 36 3PX 0.00000 0.20200 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.25496 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.16740 0.00000 39 4XX -0.00219 0.00000 0.00000 0.00000 -0.00367 40 4YY -0.00409 0.00000 0.00000 0.00000 -0.00608 41 4ZZ 0.00278 0.00000 0.00000 0.00000 -0.01013 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3PX 0.28012 37 3PY 0.00000 0.35431 38 3PZ 0.00000 0.00000 0.17154 39 4XX 0.00000 0.00000 0.00000 0.00016 40 4YY 0.00000 0.00000 0.00000 0.00006 0.00023 41 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00008 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 4ZZ 0.00384 42 4XY 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00194 44 4YZ 0.00000 0.00000 0.00000 0.00191 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99088 3 2PX 1.98572 4 2PY 1.98874 5 2PZ 1.98939 6 3S 1.07786 7 3PX 0.35750 8 3PY 0.67529 9 3PZ 0.62580 10 4S 0.18388 11 4PX 0.16738 12 4PY 0.12212 13 4PZ 0.01199 14 5XX -0.05673 15 5YY -0.00297 16 5ZZ 0.02929 17 5XY 0.00000 18 5XZ 0.03544 19 5YZ 0.13824 20 2 H 1S 0.50498 21 2S 0.57894 22 3PX 0.00027 23 3PY 0.00384 24 3PZ 0.00177 25 3 H 1S 0.50498 26 2S 0.57894 27 3PX 0.00027 28 3PY 0.00384 29 3PZ 0.00177 30 4 O 1S 1.99286 31 2S 0.93149 32 2PX 0.83105 33 2PY 1.02910 34 2PZ 0.95785 35 3S 0.95745 36 3PX 0.61564 37 3PY 0.69935 38 3PZ 0.47217 39 4XX -0.00536 40 4YY -0.00992 41 4ZZ 0.01778 42 4XY 0.00000 43 4XZ 0.00673 44 4YZ 0.00567 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097384 0.316989 0.316989 0.587190 2 H 0.316989 0.834242 -0.043132 -0.018303 3 H 0.316989 -0.043132 0.834242 -0.018303 4 O 0.587190 -0.018303 -0.018303 7.951271 Mulliken charges: 1 1 Si 0.681448 2 H -0.089796 3 H -0.089796 4 O -0.501855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501855 4 O -0.501855 APT charges: 1 1 Si 1.061118 2 H -0.220138 3 H -0.220138 4 O -0.620843 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.620843 4 O -0.620843 Electronic spatial extent (au): = 108.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.4340 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.8491 YY= -19.0712 ZZ= -21.4806 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2845 YY= 0.0625 ZZ= -2.3470 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8468 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3656 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5991 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.8625 YYYY= -40.6039 ZZZZ= -97.3468 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.1591 XXZZ= -18.6251 YYZZ= -23.5132 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205091185883D+01 E-N=-9.737340539079D+02 KE= 3.642252403179D+02 Symmetry A1 KE= 3.059495307406D+02 Symmetry A2 KE= 1.235774074075D-34 Symmetry B1 KE= 2.805304165909D+01 Symmetry B2 KE= 3.022266791823D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.174504 92.107198 2 (A1)--O -19.123196 29.033455 3 (A1)--O -5.326293 13.112941 4 (B1)--O -3.689234 12.150944 5 (B2)--O -3.682204 12.148800 6 (A1)--O -3.681783 12.133841 7 (A1)--O -0.924655 2.864783 8 (A1)--O -0.526995 1.362512 9 (B2)--O -0.396972 0.995983 10 (A1)--O -0.353459 2.360036 11 (B1)--O -0.317733 1.875577 12 (B2)--O -0.284975 1.966552 13 (B1)--V -0.077280 1.358139 14 (A1)--V 0.002483 1.238016 15 (A1)--V 0.060767 0.730857 16 (B2)--V 0.136567 0.873973 17 (A1)--V 0.145031 1.229935 18 (B2)--V 0.215923 1.777193 19 (B1)--V 0.234216 1.511902 20 (A1)--V 0.365280 2.199754 21 (A2)--V 0.539030 1.546781 22 (B1)--V 0.615793 2.035998 23 (B2)--V 0.634679 1.550834 24 (A1)--V 0.649513 1.536768 25 (A1)--V 0.839159 2.299562 26 (A1)--V 0.961223 2.496497 27 (B1)--V 1.006270 3.311983 28 (B2)--V 1.017039 3.404180 29 (A1)--V 1.125778 4.009121 30 (B2)--V 1.154495 2.691716 31 (A1)--V 1.214256 2.177356 32 (A2)--V 1.827950 2.803071 33 (A1)--V 1.836336 2.820564 34 (B2)--V 1.900759 2.830791 35 (B1)--V 2.008964 3.054451 36 (A2)--V 2.078288 2.920787 37 (B1)--V 2.103570 3.056306 38 (B2)--V 2.188699 3.246559 39 (A1)--V 2.192690 3.130484 40 (A1)--V 2.510382 4.305395 41 (A1)--V 2.724151 4.463093 42 (B2)--V 2.771038 3.947747 43 (A1)--V 2.996503 7.677734 44 (A1)--V 3.609143 9.845097 Total kinetic energy from orbitals= 3.642252403179D+02 Exact polarizability: 16.820 0.000 23.281 0.000 0.000 28.112 Approx polarizability: 22.526 0.000 29.775 0.000 0.000 52.146 ******************************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: H2SiO Optimisation Storage needed: 6104 in NPA, 7911 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.24821 2 Si 1 S Cor( 2S) 1.99940 -6.15230 3 Si 1 S Val( 3S) 0.93767 -0.27610 4 Si 1 S Ryd( 4S) 0.00212 0.33589 5 Si 1 S Ryd( 5S) 0.00002 2.77318 6 Si 1 px Cor( 2p) 1.99956 -3.68670 7 Si 1 px Val( 3p) 0.43861 -0.10672 8 Si 1 px Ryd( 4p) 0.00432 0.21227 9 Si 1 py Cor( 2p) 1.99986 -3.67666 10 Si 1 py Val( 3p) 0.66281 0.03875 11 Si 1 py Ryd( 4p) 0.01011 0.23750 12 Si 1 pz Cor( 2p) 1.99977 -3.67044 13 Si 1 pz Val( 3p) 0.42688 0.06117 14 Si 1 pz Ryd( 4p) 0.00339 0.28393 15 Si 1 dxy Ryd( 3d) 0.00000 0.60424 16 Si 1 dxz Ryd( 3d) 0.00867 0.76939 17 Si 1 dyz Ryd( 3d) 0.02664 1.08803 18 Si 1 dx2y2 Ryd( 3d) 0.00247 0.79107 19 Si 1 dz2 Ryd( 3d) 0.00534 1.14428 20 H 2 S Val( 1S) 1.23339 -0.19976 21 H 2 S Ryd( 2S) 0.00054 0.79835 22 H 2 px Ryd( 2p) 0.00000 2.02685 23 H 2 py Ryd( 2p) 0.00135 2.38202 24 H 2 pz Ryd( 2p) 0.00039 2.21609 25 H 3 S Val( 1S) 1.23339 -0.19976 26 H 3 S Ryd( 2S) 0.00054 0.79835 27 H 3 px Ryd( 2p) 0.00000 2.02685 28 H 3 py Ryd( 2p) 0.00135 2.38202 29 H 3 pz Ryd( 2p) 0.00039 2.21609 30 O 4 S Cor( 1S) 1.99995 -18.90106 31 O 4 S Val( 2S) 1.85224 -0.99035 32 O 4 S Ryd( 3S) 0.00182 1.35669 33 O 4 S Ryd( 4S) 0.00000 3.55206 34 O 4 px Val( 2p) 1.54552 -0.25168 35 O 4 px Ryd( 3p) 0.00000 0.95420 36 O 4 py Val( 2p) 1.85446 -0.25927 37 O 4 py Ryd( 3p) 0.00192 1.04120 38 O 4 pz Val( 2p) 1.73351 -0.33607 39 O 4 pz Ryd( 3p) 0.00018 1.01004 40 O 4 dxy Ryd( 3d) 0.00000 1.82965 41 O 4 dxz Ryd( 3d) 0.00333 1.95148 42 O 4 dyz Ryd( 3d) 0.00401 1.97472 43 O 4 dx2y2 Ryd( 3d) 0.00001 1.83211 44 O 4 dz2 Ryd( 3d) 0.00407 2.37329 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.47236 9.99859 2.46597 0.06307 12.52764 H 2 -0.23566 0.00000 1.23339 0.00228 1.23566 H 3 -0.23566 0.00000 1.23339 0.00228 1.23566 O 4 -1.00104 1.99995 6.98573 0.01535 9.00104 ======================================================================= * Total * 0.00000 11.99854 11.91848 0.08298 24.00000 Natural Population -------------------------------------------------------- Core 11.99854 ( 99.9878% of 12) Valence 11.91848 ( 99.3206% of 12) Natural Minimal Basis 23.91702 ( 99.6542% of 24) Natural Rydberg Basis 0.08298 ( 0.3458% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.94)3p( 1.53)3d( 0.04)4p( 0.02) H 2 1S( 1.23) H 3 1S( 1.23) O 4 [core]2S( 1.85)2p( 5.13)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 23.63889 0.36111 6 5 0 1 2 1 0.05 2(2) 1.90 23.63889 0.36111 6 5 0 1 2 1 0.05 3(1) 1.80 23.76950 0.23050 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99854 ( 99.988% of 12) Valence Lewis 11.77096 ( 98.091% of 12) ================== ============================ Total Lewis 23.76950 ( 99.040% of 24) ----------------------------------------------------- Valence non-Lewis 0.18691 ( 0.779% of 24) Rydberg non-Lewis 0.04359 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.23050 ( 0.960% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96766) BD ( 1)Si 1 - H 2 ( 38.82%) 0.6230*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.0000 0.0000 0.0000 0.6975 -0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 0.1037 -0.0369 -0.0271 ( 61.18%) 0.7822* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0000 -0.0281 -0.0169 2. (1.96766) BD ( 1)Si 1 - H 3 ( 38.82%) 0.6230*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.0000 0.0000 0.0000 -0.6975 0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 -0.1037 -0.0369 -0.0271 ( 61.18%) 0.7822* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0000 0.0281 -0.0169 3. (2.00000) BD ( 1)Si 1 - O 4 ( 22.56%) 0.4750*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1385 0.0000 0.0000 0.0000 ( 77.44%) 0.8800* O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0464 0.0000 0.0000 0.0000 4. (1.98987) BD ( 2)Si 1 - O 4 ( 19.64%) 0.4432*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 0.6053 -0.0510 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0304 0.1162 ( 80.36%) 0.8964* O 4 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 0.5918 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0020 0.0489 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. (1.99940) 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. (1.99956) 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. (1.99986) 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. (1.99977) 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 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98747) LP ( 1) O 4 s( 64.95%)p 0.54( 35.04%)d 0.00( 0.01%) -0.0001 0.8058 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5919 -0.0077 0.0000 0.0000 0.0000 0.0012 -0.0096 12. (1.85831) LP ( 2) O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 -0.0040 0.0000 0.0000 0.0000 0.0000 0.0454 0.0000 0.0000 13. (0.03654) RY*( 1)Si 1 s( 0.00%)p 1.00( 31.70%)d 2.15( 68.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1633 -0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 14. (0.00316) RY*( 2)Si 1 s( 34.82%)p 1.70( 59.03%)d 0.18( 6.14%) 0.0000 0.0000 0.0123 0.5876 -0.0526 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1109 -0.7603 0.0000 0.0000 0.0000 -0.2214 -0.1114 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 33.35%)d 2.00( 66.65%) 16. (0.00004) RY*( 4)Si 1 s( 0.98%)p 0.79( 0.77%)d99.77( 98.24%) 17. (0.00000) RY*( 5)Si 1 s( 48.48%)p 0.86( 41.55%)d 0.21( 9.97%) 18. (0.00000) RY*( 6)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*( 7)Si 1 s( 99.60%)p 0.00( 0.16%)d 0.00( 0.24%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 68.57%)d 0.46( 31.43%) 21. (0.00000) RY*( 9)Si 1 s( 16.02%)p 0.03( 0.44%)d 5.21( 83.54%) 22. (0.00000) RY*(10)Si 1 s( 0.00%)p 1.00( 70.45%)d 0.42( 29.55%) 23. (0.00067) RY*( 1) H 2 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.0000 0.4592 0.0796 24. (0.00014) RY*( 2) H 2 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.0000 -0.8145 -0.3581 25. (0.00000) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 4) H 2 s( 1.00%)p99.28( 99.00%) 27. (0.00067) RY*( 1) H 3 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.0000 -0.4592 0.0796 28. (0.00014) RY*( 2) H 3 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.0000 0.8145 -0.3581 29. (0.00000) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*( 4) H 3 s( 1.00%)p99.28( 99.00%) 31. (0.00208) RY*( 1) O 4 s( 0.00%)p 1.00( 91.18%)d 0.10( 8.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0173 0.9547 0.0000 0.0000 0.0000 0.0000 -0.2970 0.0000 0.0000 32. (0.00008) RY*( 2) O 4 s( 6.39%)p12.32( 78.72%)d 2.33( 14.89%) 33. (0.00002) RY*( 3) O 4 s( 0.97%)p14.47( 14.07%)d87.36( 84.96%) 34. (0.00000) RY*( 4) O 4 s( 92.40%)p 0.08( 7.24%)d 0.00( 0.36%) 35. (0.00000) RY*( 5) O 4 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 39. (0.00000) RY*( 9) O 4 s( 0.23%)p 0.99( 0.23%)d99.99( 99.55%) 40. (0.00000) RY*(10) O 4 s( 0.00%)p 1.00(100.00%) 41. (0.07984) BD*( 1)Si 1 - H 2 ( 61.18%) 0.7822*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.0000 0.0000 0.0000 0.6975 -0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 0.1037 -0.0369 -0.0271 ( 38.82%) -0.6230* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0000 -0.0281 -0.0169 42. (0.07984) BD*( 1)Si 1 - H 3 ( 61.18%) 0.7822*Si 1 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.0000 0.0000 0.0000 -0.6975 0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 -0.1037 -0.0369 -0.0271 ( 38.82%) -0.6230* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0000 0.0281 -0.0169 43. (0.00040) BD*( 1)Si 1 - O 4 ( 77.44%) 0.8800*Si 1 s( 0.00%)p 1.00( 98.08%)d 0.02( 1.92%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1385 0.0000 0.0000 0.0000 ( 22.56%) -0.4750* O 4 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0464 0.0000 0.0000 0.0000 44. (0.02684) BD*( 2)Si 1 - O 4 ( 80.36%) 0.8964*Si 1 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 0.6053 -0.0510 -0.0043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0304 0.1162 ( 19.64%) -0.4432* O 4 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 0.5918 -0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0020 0.0489 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Si 1 - H 2 55.8 90.0 58.1 90.0 2.3 -- -- -- 2. BD ( 1)Si 1 - H 3 55.8 270.0 58.1 270.0 2.3 -- -- -- 3. BD ( 1)Si 1 - O 4 180.0 0.0 90.0 0.0 90.0 90.0 0.0 90.0 11. LP ( 1) O 4 -- -- 180.0 0.0 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 13. RY*( 1)Si 1 0.63 1.28 0.025 1. BD ( 1)Si 1 - H 2 / 31. RY*( 1) O 4 1.02 1.62 0.037 1. BD ( 1)Si 1 - H 2 / 42. BD*( 1)Si 1 - H 3 6.42 0.70 0.061 1. BD ( 1)Si 1 - H 2 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 2. BD ( 1)Si 1 - H 3 / 13. RY*( 1)Si 1 0.63 1.28 0.025 2. BD ( 1)Si 1 - H 3 / 31. RY*( 1) O 4 1.02 1.62 0.037 2. BD ( 1)Si 1 - H 3 / 41. BD*( 1)Si 1 - H 2 6.42 0.70 0.061 2. BD ( 1)Si 1 - H 3 / 44. BD*( 2)Si 1 - O 4 7.17 0.75 0.065 4. BD ( 2)Si 1 - O 4 / 14. RY*( 2)Si 1 0.56 1.23 0.024 4. BD ( 2)Si 1 - O 4 / 41. BD*( 1)Si 1 - H 2 1.57 1.07 0.037 4. BD ( 2)Si 1 - O 4 / 42. BD*( 1)Si 1 - H 3 1.57 1.07 0.037 6. CR ( 2)Si 1 / 44. BD*( 2)Si 1 - O 4 2.18 6.43 0.106 7. CR ( 3)Si 1 / 43. BD*( 1)Si 1 - O 4 0.91 3.66 0.051 9. CR ( 5)Si 1 / 44. BD*( 2)Si 1 - O 4 0.70 3.95 0.047 10. CR ( 1) O 4 / 14. RY*( 2)Si 1 0.91 19.30 0.118 11. LP ( 1) O 4 / 14. RY*( 2)Si 1 2.01 1.11 0.042 11. LP ( 1) O 4 / 41. BD*( 1)Si 1 - H 2 0.76 0.94 0.024 11. LP ( 1) O 4 / 42. BD*( 1)Si 1 - H 3 0.76 0.94 0.024 12. LP ( 2) O 4 / 13. RY*( 1)Si 1 8.84 1.07 0.089 12. LP ( 2) O 4 / 22. RY*( 10)Si 1 2.48 0.72 0.039 12. LP ( 2) O 4 / 38. RY*( 8) O 4 0.61 2.13 0.033 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 12.28 0.49 0.070 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 12.28 0.49 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1)Si 1 - H 2 1.96766 -0.46928 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96766 -0.46928 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 2.00000 -0.31945 4. BD ( 2)Si 1 - O 4 1.98987 -0.84038 41(g),42(g),14(g) 5. CR ( 1)Si 1 2.00000 -65.24821 6. CR ( 2)Si 1 1.99940 -6.15225 44(g) 7. CR ( 3)Si 1 1.99956 -3.68670 43(g) 8. CR ( 4)Si 1 1.99986 -3.67666 9. CR ( 5)Si 1 1.99977 -3.67044 44(g) 10. CR ( 1) O 4 1.99995 -18.90139 14(v) 11. LP ( 1) O 4 1.98747 -0.71521 14(v),41(v),42(v) 12. LP ( 2) O 4 1.85831 -0.26046 41(v),42(v),13(v),22(v) 38(g) 13. RY*( 1)Si 1 0.03654 0.81059 14. RY*( 2)Si 1 0.00316 0.39380 15. RY*( 3)Si 1 0.00004 0.58773 16. RY*( 4)Si 1 0.00004 1.01944 17. RY*( 5)Si 1 0.00000 0.35506 18. RY*( 6)Si 1 0.00000 0.60424 19. RY*( 7)Si 1 0.00000 2.71691 20. RY*( 8)Si 1 0.00000 0.38334 21. RY*( 9)Si 1 0.00000 0.75491 22. RY*( 10)Si 1 0.00000 0.46222 23. RY*( 1) H 2 0.00067 1.18823 24. RY*( 2) H 2 0.00014 2.12181 25. RY*( 3) H 2 0.00000 2.02685 26. RY*( 4) H 2 0.00000 2.08404 27. RY*( 1) H 3 0.00067 1.18823 28. RY*( 2) H 3 0.00014 2.12181 29. RY*( 3) H 3 0.00000 2.02685 30. RY*( 4) H 3 0.00000 2.08404 31. RY*( 1) O 4 0.00208 1.14739 32. RY*( 2) O 4 0.00008 1.13384 33. RY*( 3) O 4 0.00002 2.27086 34. RY*( 4) O 4 0.00000 1.32570 35. RY*( 5) O 4 0.00000 3.55828 36. RY*( 6) O 4 0.00000 1.82965 37. RY*( 7) O 4 0.00000 1.95301 38. RY*( 8) O 4 0.00000 1.86972 39. RY*( 9) O 4 0.00000 1.83769 40. RY*( 10) O 4 0.00000 0.95422 41. BD*( 1)Si 1 - H 2 0.07984 0.22903 42. BD*( 1)Si 1 - H 3 0.07984 0.22903 43. BD*( 1)Si 1 - O 4 0.00040 -0.02990 44. BD*( 2)Si 1 - O 4 0.02684 0.27781 ------------------------------- Total Lewis 23.76950 ( 99.0396%) Valence non-Lewis 0.18691 ( 0.7788%) Rydberg non-Lewis 0.04359 ( 0.1816%) ------------------------------- Total unit 1 24.00000 (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 --- -10.1504 -4.3868 0.0032 0.0040 0.0044 5.9195 Low frequencies --- 698.6269 712.0960 1037.9817 Diagonal vibrational polarizability: 3.2316395 4.2373093 2.8286502 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 B1 B2 A1 Frequencies -- 698.6269 712.0960 1037.9817 Red. masses -- 1.2085 1.2622 1.0733 Frc consts -- 0.3475 0.3771 0.6813 IR Inten -- 58.6112 61.2044 55.3455 Atom AN X Y Z X Y Z X Y Z 1 14 0.08 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.00 2 1 -0.70 0.00 0.00 0.00 -0.34 0.62 0.00 -0.39 0.59 3 1 -0.70 0.00 0.00 0.00 -0.34 -0.62 0.00 0.39 0.59 4 8 -0.05 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 -0.07 4 5 6 A1 A1 B2 Frequencies -- 1219.2336 2230.7251 2247.7340 Red. masses -- 10.3848 1.0333 1.0568 Frc consts -- 9.0954 3.0295 3.1457 IR Inten -- 64.9589 49.9751 185.7010 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.37 0.00 0.00 -0.03 0.00 -0.04 0.00 2 1 0.00 0.44 -0.21 0.00 0.59 0.39 0.00 0.59 0.39 3 1 0.00 -0.44 -0.21 0.00 -0.59 0.39 0.00 0.59 -0.39 4 8 0.00 0.00 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 45.98749 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.89159 98.59615 109.48775 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.95235 0.87847 0.79108 Rotational constants (GHZ): 165.70039 18.30438 16.48350 Zero-point vibrational energy 48726.3 (Joules/Mol) 11.64586 (Kcal/Mol) Vibrational temperatures: 1005.17 1024.55 1493.42 1754.20 3209.51 (Kelvin) 3233.98 Zero-point correction= 0.018559 (Hartree/Particle) Thermal correction to Energy= 0.021660 Thermal correction to Enthalpy= 0.022604 Thermal correction to Gibbs Free Energy= -0.004073 Sum of electronic and zero-point Energies= -365.881455 Sum of electronic and thermal Energies= -365.878354 Sum of electronic and thermal Enthalpies= -365.877410 Sum of electronic and thermal Free Energies= -365.904087 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.592 8.139 56.147 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.403 Rotational 0.889 2.981 18.026 Vibrational 11.815 2.178 0.719 Q Log10(Q) Ln(Q) Total Bot 0.747219D+02 1.873448 4.313773 Total V=0 0.256987D+11 10.409912 23.969708 Vib (Bot) 0.314093D-08 -8.502942 -19.578747 Vib (V=0) 0.108024D+01 0.033522 0.077188 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122579D+08 7.088415 16.321678 Rotational 0.194077D+04 3.287975 7.570842 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000022909 2 1 0.000000000 0.000001544 0.000000087 3 1 0.000000000 -0.000001544 0.000000087 4 8 0.000000000 0.000000000 -0.000023083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023083 RMS 0.000009409 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023083 RMS 0.000008780 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 R3 A1 A2 R1 0.18456 R2 0.00100 0.18456 R3 0.00401 0.00401 0.57161 A1 0.00347 0.00347 -0.01058 0.07093 A2 -0.00133 -0.00213 0.00529 -0.03547 0.07740 A3 -0.00213 -0.00133 0.00529 -0.03547 -0.04194 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.07740 D1 0.00000 0.04160 ITU= 0 Eigenvalues --- 0.04160 0.10556 0.11933 0.18357 0.18595 Eigenvalues --- 0.57205 Angle between quadratic step and forces= 23.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.98D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.89454 -0.00002 0.00000 -0.00004 -0.00004 2.89450 A1 1.94929 0.00000 0.00000 -0.00002 -0.00002 1.94927 A2 2.16695 0.00000 0.00000 0.00001 0.00001 2.16696 A3 2.16695 0.00000 0.00000 0.00001 0.00001 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-4.981720D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4865 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.6859 -DE/DX = 0.0 ! ! A2 A(2,1,4) 124.1571 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1571 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-146|Freq|RB3LYP|6-31G(d,p)|H2O1Si1|JGH116|1 6-Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||H2SiO Optimisation||0,1|Si,0.,0.,-0.4083401091|H,0.,-1 .2300967399,-1.2429660455|H,0.,1.2300967399,-1.2429660455|O,0.,0.,1.12 33836501||Version=EM64W-G09RevD.01|State=1-A1|HF=-365.900014|RMSD=5.60 0e-010|RMSF=9.409e-006|ZeroPoint=0.0185589|Thermal=0.0216602|Dipole=0. ,0.,-1.3510237|DipoleDeriv=0.8484714,0.,0.,0.,1.2868019,0.,0.,0.,1.048 0811,-0.1235464,0.,0.,0.,-0.29588,-0.0077782,0.,-0.0586181,-0.2409866, -0.1235464,0.,0.,0.,-0.29588,0.0077782,0.,0.0586181,-0.2409866,-0.6013 786,0.,0.,0.,-0.695042,0.,0.,0.,-0.5661079|Polar=16.8203746,0.,23.2810 202,0.,0.,28.1119147|PG=C02V [C2(O1Si1),SGV(H2)]|NImag=0||0.07349890,0 .,0.32093631,0.,0.,0.70940311,-0.02378056,0.,0.,0.00769387,0.,-0.13820 410,-0.06590198,0.,0.13672030,0.,-0.06606991,-0.07582502,0.,0.07220885 ,0.07561938,-0.02378056,0.,0.,0.00769780,0.,0.,0.00769387,0.,-0.138204 10,0.06590198,0.,-0.00653081,0.00616086,0.,0.13672030,0.,0.06606991,-0 .07582502,0.,-0.00616086,0.00713343,0.,-0.07220885,0.07561938,-0.02593 777,0.,0.,0.00838890,0.,0.,0.00838890,0.,0.,0.00915998,0.,-0.04452811, 0.,0.,0.00801462,-0.01229981,0.,0.00801462,0.01229981,0.,0.02849887,0. ,0.,-0.55775307,0.,-0.00014601,-0.00692779,0.,0.00014601,-0.00692779,0 .,0.,0.57160865||0.,0.,-0.00002291,0.,-0.00000154,-0.00000009,0.,0.000 00154,-0.00000009,0.,0.,0.00002308|||@ IT IS BETTER TO THINK YOU ARE HALF DRY THAN TO KNOW YOU ARE ALL WET. -- SNOOPY Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 16 10:04:04 2017.