Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7364. 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 22-Feb-2018 ****************************************** %chk=H:\Labs\Computational Lab 1\Molecular Modelling 2\TerShienAng_h2sio_optimis ation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 0.00004 -0.53322 0. H 1.38225 -1.33912 0. H -1.38743 -1.33005 0. O 0.00058 1.26678 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6 estimate D2E/DX2 ! ! R2 R(1,3) 1.6 estimate D2E/DX2 ! ! R3 R(1,4) 1.8 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 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 0.000036 -0.533219 0.000000 2 1 0 1.382252 -1.339123 0.000000 3 1 0 -1.387429 -1.330051 0.000000 4 8 0 0.000584 1.266781 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.600000 0.000000 3 H 1.600000 2.769696 0.000000 4 O 1.800000 2.949531 2.944506 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000198 -0.533219 0.000000 2 1 0 -1.382659 -1.338701 0.000000 3 1 0 1.387024 -1.330474 0.000000 4 8 0 -0.000198 1.266781 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 130.7376468 13.6371369 12.3490206 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 45.2512621010 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.32D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 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 (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1385317. 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) = -365.845556658 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.22204 -19.14062 -5.36106 -3.72454 -3.71786 Alpha occ. eigenvalues -- -3.71702 -0.87163 -0.52901 -0.39462 -0.33719 Alpha occ. eigenvalues -- -0.28092 -0.26139 Alpha virt. eigenvalues -- -0.10536 -0.04436 0.01613 0.10606 0.14705 Alpha virt. eigenvalues -- 0.19644 0.22595 0.29217 0.52976 0.55511 Alpha virt. eigenvalues -- 0.62650 0.63017 0.71970 0.90584 0.92991 Alpha virt. eigenvalues -- 0.98517 1.00955 1.08995 1.25606 1.85119 Alpha virt. eigenvalues -- 1.85282 1.88563 1.92494 2.02559 2.03411 Alpha virt. eigenvalues -- 2.06953 2.09005 2.29240 2.51402 2.55546 Alpha virt. eigenvalues -- 3.00483 3.54074 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.22204 -19.14062 -5.36106 -3.72454 -3.71786 1 1 Si 1S 0.99660 0.00001 -0.26817 0.00000 0.00000 2 2S 0.01287 -0.00004 1.02397 0.00000 -0.00001 3 2PX 0.00000 0.00000 -0.00003 0.00000 0.99192 4 2PY 0.00003 -0.00008 -0.00435 0.00000 -0.00697 5 2PZ 0.00000 0.00000 0.00000 0.99202 0.00000 6 3S -0.02755 -0.00003 0.07382 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02988 8 3PY -0.00035 0.00009 0.00067 0.00000 -0.00022 9 3PZ 0.00000 0.00000 0.00000 0.02967 0.00000 10 4S 0.00450 -0.00097 -0.01602 0.00000 -0.00001 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00713 12 4PY -0.00007 -0.00080 0.00051 0.00000 0.00006 13 4PZ 0.00000 0.00000 0.00000 -0.00851 0.00000 14 5XX 0.00964 0.00002 -0.01792 0.00000 0.00000 15 5YY 0.00937 0.00018 -0.01710 0.00000 -0.00001 16 5ZZ 0.00965 0.00009 -0.01774 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00161 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00066 0.00000 20 2 H 1S 0.00023 0.00002 -0.00089 0.00000 0.00096 21 2S -0.00017 0.00006 0.00082 0.00000 0.00054 22 3PX -0.00008 0.00000 -0.00003 0.00000 0.00015 23 3PY -0.00004 0.00006 -0.00004 0.00000 0.00026 24 3PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 25 3 H 1S 0.00023 0.00002 -0.00089 0.00000 -0.00098 26 2S -0.00017 0.00006 0.00082 0.00000 -0.00053 27 3PX 0.00008 0.00000 0.00003 0.00000 0.00015 28 3PY -0.00004 0.00006 -0.00004 0.00000 -0.00025 29 3PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 30 4 O 1S 0.00001 0.99300 -0.00009 0.00000 0.00000 31 2S 0.00002 0.02593 0.00007 0.00000 0.00000 32 2PX 0.00000 0.00000 0.00000 0.00000 0.00014 33 2PY 0.00011 -0.00065 -0.00041 0.00000 0.00001 34 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 35 3S 0.00038 0.00928 -0.00116 0.00000 0.00001 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.00055 37 3PY -0.00059 -0.00006 0.00227 0.00000 -0.00002 38 3PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 39 4XX 0.00004 -0.00750 -0.00006 0.00000 0.00000 40 4YY -0.00012 -0.00753 0.00026 0.00000 0.00000 41 4ZZ 0.00004 -0.00752 -0.00005 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 0.00031 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.71702 -0.87163 -0.52901 -0.39462 -0.33719 1 1 Si 1S -0.00125 0.01566 0.05718 0.00006 -0.01434 2 2S 0.00483 -0.07254 -0.26103 -0.00029 0.05711 3 2PX 0.00697 0.00001 0.00003 -0.16398 -0.00053 4 2PY 0.99172 -0.04961 0.05720 -0.00052 0.14404 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00243 0.13470 0.60351 0.00077 -0.20033 7 3PX 0.00021 -0.00003 -0.00010 0.40448 0.00137 8 3PY 0.03149 0.08264 -0.14299 0.00130 -0.36873 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00175 0.00852 0.15743 0.00022 -0.00307 11 4PX -0.00004 -0.00002 -0.00005 0.06710 0.00063 12 4PY -0.00773 -0.00702 -0.03116 0.00000 -0.03890 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00027 -0.01785 0.01531 0.00024 0.05167 15 5YY 0.00172 0.02943 -0.02291 -0.00030 -0.03586 16 5ZZ 0.00096 -0.01574 -0.03169 -0.00003 0.00579 17 5XY -0.00002 -0.00001 0.00018 -0.06713 0.00005 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00068 0.00740 0.16291 -0.23680 0.09774 21 2S -0.00028 0.00410 0.13140 -0.27301 0.12678 22 3PX 0.00024 0.00144 0.01058 -0.00820 0.00338 23 3PY -0.00021 0.00103 0.00515 -0.00519 -0.00138 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00066 0.00743 0.16244 0.23683 0.09837 26 2S -0.00030 0.00415 0.13101 0.27273 0.12717 27 3PX -0.00023 -0.00146 -0.01060 -0.00824 -0.00338 28 3PY -0.00022 0.00103 0.00507 0.00514 -0.00141 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S -0.00038 -0.22160 0.04842 0.00020 -0.05738 31 2S 0.00068 0.49561 -0.11112 -0.00041 0.11237 32 2PX 0.00000 -0.00001 0.00003 0.10129 0.00080 33 2PY -0.00100 -0.07674 -0.10012 -0.00101 0.51136 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S -0.00268 0.51182 -0.15457 -0.00089 0.27384 36 3PX 0.00000 -0.00001 0.00001 0.05715 0.00050 37 3PY 0.00343 -0.04135 -0.05666 -0.00051 0.30225 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XX -0.00012 -0.00945 0.00129 0.00002 -0.00590 40 4YY 0.00074 0.01055 0.01070 0.00009 -0.03088 41 4ZZ -0.00012 -0.00529 0.00055 0.00002 -0.00547 42 4XY 0.00000 0.00001 0.00000 -0.00574 -0.00004 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.28092 -0.26139 -0.10536 -0.04436 0.01613 1 1 Si 1S 0.00000 -0.00003 0.00000 0.04502 -0.00349 2 2S 0.00000 0.00014 0.00000 -0.20379 0.00913 3 2PX 0.00000 -0.00993 0.00000 0.00048 0.00100 4 2PY 0.00000 -0.00011 0.00000 0.01093 -0.13110 5 2PZ -0.11811 0.00000 -0.19589 0.00000 0.00000 6 3S 0.00000 -0.00022 0.00000 0.57191 -0.07606 7 3PX 0.00000 0.03080 0.00000 -0.00143 -0.00311 8 3PY 0.00000 0.00033 0.00000 -0.07235 0.39111 9 3PZ 0.30893 0.00000 0.54609 0.00000 0.00000 10 4S 0.00000 -0.00057 0.00000 0.85593 -0.28113 11 4PX 0.00000 0.19837 0.00000 -0.00104 -0.00605 12 4PY 0.00000 0.00051 0.00000 0.11167 1.13190 13 4PZ 0.20370 0.00000 0.47451 0.00000 0.00000 14 5XX 0.00000 -0.00019 0.00000 -0.05807 0.13506 15 5YY 0.00000 0.00026 0.00000 -0.08880 -0.12219 16 5ZZ 0.00000 -0.00004 0.00000 0.11031 0.00165 17 5XY 0.00000 0.08262 0.00000 -0.00032 0.00023 18 5XZ -0.00003 0.00000 -0.00005 0.00000 0.00000 19 5YZ 0.04585 0.00000 -0.07349 0.00000 0.00000 20 2 H 1S 0.00000 0.07390 0.00000 -0.18793 0.09054 21 2S 0.00000 0.22785 0.00000 -0.65219 0.60709 22 3PX 0.00000 0.00252 0.00000 0.00239 -0.01039 23 3PY 0.00000 -0.00029 0.00000 0.00419 0.01848 24 3PZ 0.00339 0.00000 0.01282 0.00000 0.00000 25 3 H 1S 0.00000 -0.07408 0.00000 -0.18718 0.09174 26 2S 0.00000 -0.22762 0.00000 -0.64959 0.61254 27 3PX 0.00000 0.00255 0.00000 -0.00242 0.01023 28 3PY 0.00000 0.00033 0.00000 0.00411 0.01841 29 3PZ 0.00339 0.00000 0.01280 0.00000 0.00000 30 4 O 1S 0.00000 0.00003 0.00000 0.03926 0.05613 31 2S 0.00000 0.00004 0.00000 -0.05987 -0.03321 32 2PX 0.00000 0.61163 0.00000 0.00118 0.00119 33 2PY 0.00000 -0.00094 0.00000 0.29153 0.15895 34 2PZ 0.53726 0.00000 -0.36000 0.00000 0.00000 35 3S 0.00000 -0.00040 0.00000 -0.34006 -0.66578 36 3PX 0.00000 0.43685 0.00000 0.00096 0.00151 37 3PY 0.00000 -0.00057 0.00000 0.27754 0.20873 38 3PZ 0.38555 0.00000 -0.33486 0.00000 0.00000 39 4XX 0.00000 0.00003 0.00000 0.01678 0.04748 40 4YY 0.00000 0.00007 0.00000 0.01024 0.03891 41 4ZZ 0.00000 0.00004 0.00000 0.02074 0.04329 42 4XY 0.00000 -0.02172 0.00000 0.00000 0.00000 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ -0.02283 0.00000 0.00566 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.10606 0.14705 0.19644 0.22595 0.29217 1 1 Si 1S 0.00022 -0.05575 -0.00006 0.00000 0.03125 2 2S -0.00055 0.02482 0.00005 0.00000 -0.04082 3 2PX -0.16864 -0.00056 0.25877 0.00000 0.00026 4 2PY -0.00041 -0.10670 0.00015 0.00000 -0.27031 5 2PZ 0.00000 0.00000 0.00000 0.27595 0.00000 6 3S 0.00474 -1.68338 -0.00182 0.00000 0.84895 7 3PX 0.57844 0.00216 -1.18522 0.00000 -0.00118 8 3PY 0.00082 0.48270 -0.00073 0.00000 1.23747 9 3PZ 0.00000 0.00000 0.00000 -1.24850 0.00000 10 4S -0.00313 2.18223 0.00229 0.00000 -0.83054 11 4PX 1.24425 0.00352 1.35101 0.00000 0.00256 12 4PY 0.01149 -0.51252 0.00146 0.00000 -1.13474 13 4PZ 0.00000 0.00000 0.00000 1.27164 0.00000 14 5XX -0.00025 -0.00668 -0.00025 0.00000 0.04998 15 5YY -0.00045 0.04640 0.00041 0.00000 -0.22117 16 5ZZ 0.00035 0.14458 0.00007 0.00000 0.05506 17 5XY 0.09825 -0.00003 0.06537 0.00000 -0.00002 18 5XZ 0.00000 0.00000 0.00000 0.00010 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00228 0.00000 20 2 H 1S 0.12886 -0.05551 0.03890 0.00000 -0.01774 21 2S 0.98021 -0.32196 0.05714 0.00000 0.09726 22 3PX 0.00334 -0.02076 0.02379 0.00000 -0.01253 23 3PY -0.01708 -0.01163 0.01216 0.00000 0.00501 24 3PZ 0.00000 0.00000 0.00000 -0.00204 0.00000 25 3 H 1S -0.12845 -0.05604 -0.03879 0.00000 -0.01740 26 2S -0.97691 -0.32796 -0.05775 0.00000 0.09462 27 3PX 0.00320 0.02076 0.02394 0.00000 0.01236 28 3PY 0.01736 -0.01136 -0.01206 0.00000 0.00515 29 3PZ 0.00000 0.00000 0.00000 -0.00203 0.00000 30 4 O 1S 0.00051 0.02113 0.00007 0.00000 -0.00813 31 2S -0.00039 -0.02110 0.00005 0.00000 -0.07049 32 2PX -0.27770 -0.00057 -0.03361 0.00000 -0.00023 33 2PY 0.00111 -0.01534 -0.00025 0.00000 0.30338 34 2PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 35 3S -0.00607 -0.25837 -0.00109 0.00000 0.39123 36 3PX -0.28431 -0.00069 -0.10036 0.00000 -0.00018 37 3PY 0.00169 0.09919 0.00003 0.00000 0.20915 38 3PZ 0.00000 0.00000 0.00000 -0.06959 0.00000 39 4XX 0.00035 0.01595 0.00009 0.00000 -0.04129 40 4YY 0.00032 -0.00498 0.00003 0.00000 0.00289 41 4ZZ 0.00039 0.02005 0.00010 0.00000 -0.04260 42 4XY -0.00854 -0.00002 0.01293 0.00000 0.00001 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.01763 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.52976 0.55511 0.62650 0.63017 0.71970 1 1 Si 1S 0.00000 0.00000 -0.00961 0.00005 0.01307 2 2S 0.00000 0.00000 -0.01364 -0.00010 -0.03985 3 2PX 0.00000 0.00000 0.00005 0.03478 -0.00036 4 2PY 0.00000 0.00000 -0.01941 -0.00006 -0.08011 5 2PZ -0.00004 -0.00440 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.38411 0.00124 0.23470 7 3PX 0.00000 0.00000 0.00000 -0.08237 0.00090 8 3PY 0.00000 0.00000 0.04792 0.00050 0.39943 9 3PZ 0.00015 0.00010 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 1.26222 -0.00365 -0.26073 11 4PX 0.00000 0.00000 0.00438 1.04758 -0.00671 12 4PY 0.00000 0.00000 -0.57670 0.00603 0.11170 13 4PZ -0.00003 0.04424 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.88070 -0.00003 -0.35747 15 5YY 0.00000 0.00000 -0.00102 0.00168 0.93630 16 5ZZ 0.00000 0.00000 -0.77903 -0.00178 -0.56180 17 5XY 0.00000 0.00000 0.00064 -0.92942 0.00169 18 5XZ 0.98052 -0.00161 0.00000 0.00000 0.00000 19 5YZ 0.00148 0.93572 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.22341 -0.26544 -0.20257 21 2S 0.00000 0.00000 -0.99079 1.06721 0.34842 22 3PX 0.00000 0.00000 0.02832 -0.05020 0.00771 23 3PY 0.00000 0.00000 0.04073 -0.00363 -0.04629 24 3PZ -0.06647 -0.03595 0.00000 0.00000 0.00000 25 3 H 1S 0.00000 0.00000 0.22430 0.26319 -0.20827 26 2S 0.00000 0.00000 -0.99613 -1.05950 0.36257 27 3PX 0.00000 0.00000 -0.02880 -0.05024 -0.00671 28 3PY 0.00000 0.00000 0.04058 0.00250 -0.04622 29 3PZ 0.06656 -0.03577 0.00000 0.00000 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0.00000 0.00000 0.16390 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.20777 0.00000 39 4XX -0.00622 0.00000 0.00000 0.00000 -0.00940 40 4YY 0.00041 0.00000 0.00000 0.00000 -0.00669 41 4ZZ -0.00382 0.00000 0.00000 0.00000 -0.00609 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 0.38820 37 3PY 0.00000 0.19259 38 3PZ 0.00000 0.00000 0.29730 39 4XX 0.00000 0.00000 0.00000 0.00036 40 4YY 0.00000 0.00000 0.00000 0.00010 0.00247 41 4ZZ 0.00000 0.00000 0.00000 0.00009 0.00012 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 0.00023 42 4XY 0.00000 0.00101 43 4XZ 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00104 Gross orbital populations: 1 1 1 Si 1S 1.99874 2 2S 1.99097 3 2PX 1.98856 4 2PY 1.98814 5 2PZ 1.98594 6 3S 1.13555 7 3PX 0.64394 8 3PY 0.56387 9 3PZ 0.33937 10 4S 0.23646 11 4PX 0.14541 12 4PY 0.03670 13 4PZ 0.22617 14 5XX 0.00855 15 5YY 0.00631 16 5ZZ -0.04585 17 5XY 0.08101 18 5XZ 0.00000 19 5YZ 0.01519 20 2 H 1S 0.46579 21 2S 0.59542 22 3PX 0.00383 23 3PY 0.00123 24 3PZ 0.00029 25 3 H 1S 0.46584 26 2S 0.59530 27 3PX 0.00385 28 3PY 0.00120 29 3PZ 0.00029 30 4 O 1S 1.99316 31 2S 0.94751 32 2PX 1.06754 33 2PY 0.81094 34 2PZ 0.81649 35 3S 1.03290 36 3PX 0.73452 37 3PY 0.51326 38 3PZ 0.61291 39 4XX -0.01461 40 4YY 0.01045 41 4ZZ -0.00899 42 4XY 0.00248 43 4XZ 0.00000 44 4YZ 0.00334 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.330521 0.284303 0.284975 0.445243 2 H 0.284303 0.819150 -0.023968 -0.012920 3 H 0.284975 -0.023968 0.818574 -0.013092 4 O 0.445243 -0.012920 -0.013092 8.102672 Mulliken charges: 1 1 Si 0.654957 2 H -0.066565 3 H -0.066489 4 O -0.521903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.521903 4 O -0.521903 Electronic spatial extent (au): = 130.4937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0030 Y= -4.1078 Z= 0.0000 Tot= 4.1078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.3250 YY= -21.9286 ZZ= -17.9493 XY= 0.0048 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4093 YY= -2.1943 ZZ= 1.7850 XY= 0.0048 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0042 YYY= 0.4803 ZZZ= 0.0000 XYY= -0.0027 XXY= 0.8743 XXZ= 0.0000 XZZ= -0.0025 YZZ= 0.7232 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.1080 YYYY= -121.2845 ZZZZ= -22.3620 XXXY= -0.0113 XXXZ= 0.0000 YYYX= 0.0015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.0570 XXZZ= -12.0355 YYZZ= -23.2679 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0046 N-N= 4.525126210096D+01 E-N=-9.592681727762D+02 KE= 3.635145992936D+02 Symmetry A' KE= 3.355304028800D+02 Symmetry A" KE= 2.798419641359D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.222040 92.108782 2 O -19.140620 29.039916 3 O -5.361062 13.126662 4 O -3.724543 12.158334 5 O -3.717864 12.156710 6 O -3.717020 12.153024 7 O -0.871635 2.817796 8 O -0.529010 1.340481 9 O -0.394621 0.841644 10 O -0.337191 2.076238 11 O -0.280920 1.833765 12 O -0.261391 2.103947 13 V -0.105358 1.462240 14 V -0.044361 1.562963 15 V 0.016130 0.880603 16 V 0.106059 1.261214 17 V 0.147054 1.089292 18 V 0.196443 1.338088 19 V 0.225949 1.456719 20 V 0.292175 2.106020 21 V 0.529763 1.550738 22 V 0.555112 1.852317 23 V 0.626501 1.542109 24 V 0.630168 1.538642 25 V 0.719701 2.205658 26 V 0.905843 2.253498 27 V 0.929906 2.752190 28 V 0.985168 3.176243 29 V 1.009553 3.389932 30 V 1.089949 3.114604 31 V 1.256056 2.449208 32 V 1.851193 2.801026 33 V 1.852822 2.804907 34 V 1.885627 2.844834 35 V 1.924942 2.981237 36 V 2.025591 2.849542 37 V 2.034110 2.859131 38 V 2.069525 2.988923 39 V 2.090049 2.954507 40 V 2.292397 4.385837 41 V 2.514023 3.935519 42 V 2.555464 3.661541 43 V 3.004826 7.809266 44 V 3.540744 9.631047 Total kinetic energy from orbitals= 3.635145992936D+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: Title Card Required Storage needed: 6104 in NPA, 7911 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.50316 2 Si 1 S Cor( 2S) 1.99933 -6.01734 3 Si 1 S Val( 3S) 1.13362 -0.35416 4 Si 1 S Ryd( 4S) 0.00075 0.21412 5 Si 1 S Ryd( 5S) 0.00000 2.87568 6 Si 1 px Cor( 2p) 1.99981 -3.71419 7 Si 1 px Val( 3p) 0.66523 -0.01238 8 Si 1 px Ryd( 4p) 0.01418 0.22783 9 Si 1 py Cor( 2p) 1.99993 -3.71266 10 Si 1 py Val( 3p) 0.44540 -0.02277 11 Si 1 py Ryd( 4p) 0.00259 0.25956 12 Si 1 pz Cor( 2p) 1.99973 -3.72343 13 Si 1 pz Val( 3p) 0.49204 -0.13705 14 Si 1 pz Ryd( 4p) 0.00634 0.21556 15 Si 1 dxy Ryd( 3d) 0.01928 0.86568 16 Si 1 dxz Ryd( 3d) 0.00000 0.57370 17 Si 1 dyz Ryd( 3d) 0.00426 0.66496 18 Si 1 dx2y2 Ryd( 3d) 0.00512 0.93150 19 Si 1 dz2 Ryd( 3d) 0.00111 0.74938 20 H 2 S Val( 1S) 1.17524 -0.21923 21 H 2 S Ryd( 2S) 0.00063 0.80904 22 H 2 px Ryd( 2p) 0.00114 2.29844 23 H 2 py Ryd( 2p) 0.00024 2.12360 24 H 2 pz Ryd( 2p) 0.00001 1.99999 25 H 3 S Val( 1S) 1.17533 -0.21898 26 H 3 S Ryd( 2S) 0.00063 0.80924 27 H 3 px Ryd( 2p) 0.00115 2.30060 28 H 3 py Ryd( 2p) 0.00023 2.12228 29 H 3 pz Ryd( 2p) 0.00001 2.00029 30 O 4 S Cor( 1S) 1.99997 -18.97707 31 O 4 S Val( 2S) 1.91579 -0.94989 32 O 4 S Ryd( 3S) 0.00101 1.21585 33 O 4 S Ryd( 4S) 0.00000 3.50193 34 O 4 px Val( 2p) 1.89158 -0.24346 35 O 4 px Ryd( 3p) 0.00097 1.02775 36 O 4 py Val( 2p) 1.54609 -0.27169 37 O 4 py Ryd( 3p) 0.00023 1.03074 38 O 4 pz Val( 2p) 1.49617 -0.23148 39 O 4 pz Ryd( 3p) 0.00001 0.95202 40 O 4 dxy Ryd( 3d) 0.00158 1.89542 41 O 4 dxz Ryd( 3d) 0.00000 1.85099 42 O 4 dyz Ryd( 3d) 0.00143 1.87982 43 O 4 dx2y2 Ryd( 3d) 0.00144 2.13066 44 O 4 dz2 Ryd( 3d) 0.00039 1.93751 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.21129 9.99879 2.73628 0.05364 12.78871 H 2 -0.17727 0.00000 1.17524 0.00202 1.17727 H 3 -0.17735 0.00000 1.17533 0.00202 1.17735 O 4 -0.85667 1.99997 6.84963 0.00707 8.85667 ======================================================================= * Total * 0.00000 11.99877 11.93648 0.06475 24.00000 Natural Population -------------------------------------------------------- Core 11.99877 ( 99.9897% of 12) Valence 11.93648 ( 99.4707% of 12) Natural Minimal Basis 23.93525 ( 99.7302% of 24) Natural Rydberg Basis 0.06475 ( 0.2698% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.13)3p( 1.60)3d( 0.03)4p( 0.02) H 2 1S( 1.18) H 3 1S( 1.18) O 4 [core]2S( 1.92)2p( 4.93) 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 23.57059 0.42941 6 5 0 1 2 1 0.06 2(2) 1.90 23.57059 0.42941 6 5 0 1 2 1 0.06 3(1) 1.80 23.74893 0.25107 6 4 0 2 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99877 ( 99.990% of 12) Valence Lewis 11.75017 ( 97.918% of 12) ================== ============================ Total Lewis 23.74893 ( 98.954% of 24) ----------------------------------------------------- Valence non-Lewis 0.21777 ( 0.907% of 24) Rydberg non-Lewis 0.03330 ( 0.139% of 24) ================== ============================ Total non-Lewis 0.25107 ( 1.046% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94819) BD ( 1)Si 1 - H 2 ( 41.32%) 0.6428*Si 1 s( 31.49%)p 2.14( 67.38%)d 0.04( 1.13%) 0.0000 0.0000 0.5610 0.0126 0.0003 0.0000 -0.6969 0.0627 0.0000 -0.4285 0.0257 0.0000 0.0000 0.0000 0.0950 0.0000 0.0000 0.0436 -0.0194 ( 58.68%) 0.7660* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0045 0.0286 0.0143 0.0000 2. (1.94838) BD ( 1)Si 1 - H 3 ( 41.32%) 0.6428*Si 1 s( 31.51%)p 2.14( 67.36%)d 0.04( 1.13%) 0.0000 0.0000 0.5612 0.0127 0.0003 0.0000 0.6989 -0.0627 0.0000 -0.4249 0.0251 0.0000 0.0000 0.0000 -0.0947 0.0000 0.0000 0.0444 -0.0194 ( 58.68%) 0.7661* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0044 -0.0287 0.0141 0.0000 3. (1.99998) BD ( 1)Si 1 - O 4 ( 25.12%) 0.5012*Si 1 s( 0.00%)p 1.00( 99.15%)d 0.01( 0.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9894 0.1123 0.0000 -0.0001 0.0921 0.0000 0.0000 ( 74.88%) 0.8653* O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0030 0.0000 0.0000 -0.0309 0.0000 0.0000 4. (1.97102) BD ( 2)Si 1 - O 4 ( 25.89%) 0.5088*Si 1 s( 37.05%)p 1.68( 62.17%)d 0.02( 0.79%) 0.0000 -0.0001 -0.6079 0.0304 0.0008 0.0000 0.0021 0.0003 0.0000 -0.7866 0.0541 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0882 0.0101 ( 74.11%) 0.8609* O 4 s( 14.29%)p 5.99( 85.59%)d 0.01( 0.12%) 0.0000 -0.3772 0.0251 0.0000 0.0022 0.0000 0.9251 -0.0079 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0311 0.0163 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. (1.99933) 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. (1.99981) 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. (1.99993) 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. (1.99973) 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. (1.99997) CR ( 1) O 4 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 11. (1.98947) LP ( 1) O 4 s( 85.75%)p 0.17( 14.25%)d 0.00( 0.00%) -0.0001 0.9260 0.0074 0.0000 -0.0020 0.0000 0.3774 0.0067 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0012 0.0017 12. (1.89312) LP ( 2) O 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0027 -0.0001 0.0000 0.9996 0.0011 -0.0013 0.0000 0.0000 0.0000 -0.0285 0.0000 0.0000 -0.0001 0.0000 13. (0.02918) RY*( 1)Si 1 s( 0.00%)p 1.00( 49.47%)d 1.02( 50.53%) 0.0000 0.0000 -0.0002 0.0019 0.0002 0.0000 -0.1581 -0.6853 0.0000 -0.0007 -0.0016 0.0000 0.0000 0.0000 -0.7108 0.0000 0.0000 0.0020 0.0004 14. (0.00143) RY*( 2)Si 1 s( 20.10%)p 3.45( 69.37%)d 0.52( 10.54%) 0.0000 0.0000 -0.0028 0.4477 -0.0219 0.0000 -0.0001 -0.0002 0.0000 0.0821 0.8288 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0863 -0.3129 15. (0.00001) RY*( 3)Si 1 s( 33.83%)p 0.00( 0.02%)d 1.96( 66.15%) 16. (0.00001) RY*( 4)Si 1 s( 46.12%)p 0.64( 29.58%)d 0.53( 24.30%) 17. (0.00001) RY*( 5)Si 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 6)Si 1 s( 99.92%)p 0.00( 0.03%)d 0.00( 0.05%) 19. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 0.85%)d99.99( 99.15%) 21. (0.00001) RY*( 9)Si 1 s( 0.00%)p 1.00( 2.28%)d42.77( 97.71%) 22. (0.00000) RY*(10)Si 1 s( 0.00%)p 1.00( 52.33%)d 0.91( 47.67%) 23. (0.00070) RY*( 1) H 2 s( 93.37%)p 0.07( 6.63%) 0.0025 0.9663 -0.2550 0.0358 0.0000 24. (0.00008) RY*( 2) H 2 s( 5.41%)p17.47( 94.59%) 25. (0.00000) RY*( 3) H 2 s( 1.32%)p74.78( 98.68%) 26. (0.00001) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00069) RY*( 1) H 3 s( 93.33%)p 0.07( 6.67%) 0.0025 0.9661 0.2551 0.0404 0.0000 28. (0.00008) RY*( 2) H 3 s( 5.42%)p17.47( 94.58%) 29. (0.00000) RY*( 3) H 3 s( 1.36%)p72.64( 98.64%) 30. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 31. (0.00101) RY*( 1) O 4 s( 0.00%)p 1.00( 95.18%)d 0.05( 4.81%) 0.0000 0.0000 0.0030 0.0003 -0.0052 -0.9756 0.0000 0.0028 0.0000 0.0000 -0.2194 0.0000 0.0000 -0.0019 -0.0009 32. (0.00005) RY*( 2) O 4 s( 26.39%)p 2.70( 71.13%)d 0.09( 2.48%) 33. (0.00000) RY*( 3) O 4 s( 66.57%)p 0.42( 28.29%)d 0.08( 5.13%) 34. (0.00000) RY*( 4) O 4 s( 99.72%)p 0.00( 0.27%)d 0.00( 0.01%) 35. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 4.90%)d19.43( 95.10%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 39. (0.00000) RY*( 9) O 4 s( 0.16%)p 2.90( 0.46%)d99.99( 99.38%) 40. (0.00000) RY*(10) O 4 s( 7.12%)p 0.00( 0.01%)d13.04( 92.87%) 41. (0.08050) BD*( 1)Si 1 - H 2 ( 58.68%) 0.7660*Si 1 s( 31.49%)p 2.14( 67.38%)d 0.04( 1.13%) 0.0000 0.0000 0.5610 0.0126 0.0003 0.0000 -0.6969 0.0627 0.0000 -0.4285 0.0257 0.0000 0.0000 0.0000 0.0950 0.0000 0.0000 0.0436 -0.0194 ( 41.32%) -0.6428* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0045 0.0286 0.0143 0.0000 42. (0.08027) BD*( 1)Si 1 - H 3 ( 58.68%) 0.7661*Si 1 s( 31.51%)p 2.14( 67.36%)d 0.04( 1.13%) 0.0000 0.0000 0.5612 0.0127 0.0003 0.0000 0.6989 -0.0627 0.0000 -0.4249 0.0251 0.0000 0.0000 0.0000 -0.0947 0.0000 0.0000 0.0444 -0.0194 ( 41.32%) -0.6428* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 0.0044 -0.0287 0.0141 0.0000 43. (0.00025) BD*( 1)Si 1 - O 4 ( 74.88%) 0.8653*Si 1 s( 0.00%)p 1.00( 99.15%)d 0.01( 0.85%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9894 0.1123 0.0000 -0.0001 0.0921 0.0000 0.0000 ( 25.12%) -0.5012* O 4 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0030 0.0000 0.0000 -0.0309 0.0000 0.0000 44. (0.05674) BD*( 2)Si 1 - O 4 ( 74.11%) 0.8609*Si 1 s( 37.05%)p 1.68( 62.17%)d 0.02( 0.79%) 0.0000 -0.0001 -0.6079 0.0304 0.0008 0.0000 0.0021 0.0003 0.0000 -0.7866 0.0541 0.0000 0.0000 0.0000 0.0004 0.0000 0.0000 0.0882 0.0101 ( 25.89%) -0.5088* O 4 s( 14.29%)p 5.99( 85.59%)d 0.01( 0.12%) 0.0000 -0.3772 0.0251 0.0000 0.0022 0.0000 0.9251 -0.0079 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0311 0.0163 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 90.0 210.2 90.0 212.4 2.2 -- -- -- 2. BD ( 1)Si 1 - H 3 90.0 330.1 90.0 327.9 2.3 -- -- -- 3. BD ( 1)Si 1 - O 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 12. LP ( 2) O 4 -- -- 90.0 359.9 -- -- -- -- 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 / 31. RY*( 1) O 4 0.50 1.54 0.025 1. BD ( 1)Si 1 - H 2 / 42. BD*( 1)Si 1 - H 3 7.57 0.59 0.060 1. BD ( 1)Si 1 - H 2 / 44. BD*( 2)Si 1 - O 4 12.72 0.55 0.075 2. BD ( 1)Si 1 - H 3 / 31. RY*( 1) O 4 0.50 1.54 0.025 2. BD ( 1)Si 1 - H 3 / 41. BD*( 1)Si 1 - H 2 7.53 0.59 0.060 2. BD ( 1)Si 1 - H 3 / 44. BD*( 2)Si 1 - O 4 12.61 0.55 0.075 4. BD ( 2)Si 1 - O 4 / 41. BD*( 1)Si 1 - H 2 3.33 0.70 0.044 4. BD ( 2)Si 1 - O 4 / 42. BD*( 1)Si 1 - H 3 3.35 0.70 0.044 5. CR ( 1)Si 1 / 44. BD*( 2)Si 1 - O 4 0.53 65.60 0.169 6. CR ( 2)Si 1 / 44. BD*( 2)Si 1 - O 4 3.96 6.11 0.141 9. CR ( 5)Si 1 / 43. BD*( 1)Si 1 - O 4 0.58 3.64 0.041 11. LP ( 1) O 4 / 14. RY*( 2)Si 1 0.93 1.15 0.029 12. LP ( 2) O 4 / 13. RY*( 1)Si 1 5.49 0.76 0.059 12. LP ( 2) O 4 / 22. RY*( 10)Si 1 0.87 0.79 0.024 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 7.73 0.37 0.048 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 7.72 0.37 0.048 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1)Si 1 - H 2 1.94819 -0.45739 44(g),42(g),31(v) 2. BD ( 1)Si 1 - H 3 1.94838 -0.45717 44(g),41(g),31(v) 3. BD ( 1)Si 1 - O 4 1.99998 -0.28151 4. BD ( 2)Si 1 - O 4 1.97102 -0.56594 42(g),41(g) 5. CR ( 1)Si 1 2.00000 -65.50316 44(g) 6. CR ( 2)Si 1 1.99933 -6.01727 44(g) 7. CR ( 3)Si 1 1.99981 -3.71419 8. CR ( 4)Si 1 1.99993 -3.71266 9. CR ( 5)Si 1 1.99973 -3.72343 43(g) 10. CR ( 1) O 4 1.99997 -18.97724 11. LP ( 1) O 4 1.98947 -0.83727 14(v) 12. LP ( 2) O 4 1.89312 -0.24407 41(v),42(v),13(v),22(v) 13. RY*( 1)Si 1 0.02918 0.51441 14. RY*( 2)Si 1 0.00143 0.31729 15. RY*( 3)Si 1 0.00001 0.54106 16. RY*( 4)Si 1 0.00001 0.36547 17. RY*( 5)Si 1 0.00001 0.22490 18. RY*( 6)Si 1 0.00000 2.87219 19. RY*( 7)Si 1 0.00000 0.57370 20. RY*( 8)Si 1 0.00001 0.65439 21. RY*( 9)Si 1 0.00001 0.89074 22. RY*( 10)Si 1 0.00000 0.54306 23. RY*( 1) H 2 0.00070 0.92597 24. RY*( 2) H 2 0.00008 2.26747 25. RY*( 3) H 2 0.00000 2.03488 26. RY*( 4) H 2 0.00001 1.99999 27. RY*( 1) H 3 0.00069 0.92630 28. RY*( 2) H 3 0.00008 2.26697 29. RY*( 3) H 3 0.00000 2.03608 30. RY*( 4) H 3 0.00001 2.00029 31. RY*( 1) O 4 0.00101 1.08217 32. RY*( 2) O 4 0.00005 1.15630 33. RY*( 3) O 4 0.00000 1.06278 34. RY*( 4) O 4 0.00000 3.48761 35. RY*( 5) O 4 0.00000 0.95200 36. RY*( 6) O 4 0.00000 1.84161 37. RY*( 7) O 4 0.00000 1.85099 38. RY*( 8) O 4 0.00000 1.88048 39. RY*( 9) O 4 0.00000 2.15162 40. RY*( 10) O 4 0.00000 1.95805 41. BD*( 1)Si 1 - H 2 0.08050 0.12955 42. BD*( 1)Si 1 - H 3 0.08027 0.12954 43. BD*( 1)Si 1 - O 4 0.00025 -0.08640 44. BD*( 2)Si 1 - O 4 0.05674 0.09505 ------------------------------- Total Lewis 23.74893 ( 98.9539%) Valence non-Lewis 0.21777 ( 0.9074%) Rydberg non-Lewis 0.03330 ( 0.1388%) ------------------------------- 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 -0.000307217 0.116078807 0.000000000 2 1 -0.030677669 0.012216689 0.000000000 3 1 0.030855683 0.011848958 0.000000000 4 8 0.000129202 -0.140144454 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.140144454 RMS 0.054235372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.140144408 RMS 0.055966323 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 0.13133 R2 0.00000 0.13133 R3 0.00000 0.00000 0.26117 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 0.01694 ITU= 0 Eigenvalues --- 0.01694 0.13133 0.13133 0.16000 0.16000 Eigenvalues --- 0.26117 RFO step: Lambda=-7.04563066D-02 EMin= 1.69355289D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.620 Iteration 1 RMS(Cart)= 0.08965554 RMS(Int)= 0.02350411 Iteration 2 RMS(Cart)= 0.02064328 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.05D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02356 -0.03266 0.00000 -0.10040 -0.10040 2.92316 R2 3.02356 -0.03266 0.00000 -0.10041 -0.10041 2.92315 R3 3.40151 -0.14014 0.00000 -0.26217 -0.26217 3.13933 A1 2.09241 -0.01007 0.00000 -0.02710 -0.02710 2.06531 A2 2.09836 0.00474 0.00000 0.01276 0.01276 2.11112 A3 2.09241 0.00533 0.00000 0.01434 0.01434 2.10675 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.140144 0.000450 NO RMS Force 0.055966 0.000300 NO Maximum Displacement 0.204698 0.001800 NO RMS Displacement 0.106188 0.001200 NO Predicted change in Energy=-3.332191D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000289 -0.502804 0.000000 2 1 0 1.325594 -1.299575 0.000000 3 1 0 -1.330873 -1.291692 0.000000 4 8 0 0.001011 1.158459 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.546871 0.000000 3 H 1.546867 2.656478 0.000000 4 O 1.661264 2.792212 2.788755 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000144 -0.487685 0.000000 2 1 0 -1.326651 -1.283418 0.000000 3 1 0 1.329821 -1.277615 0.000000 4 8 0 -0.000144 1.173578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 142.1186215 15.8686398 14.2747535 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 48.4884324654 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.32D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 1\Molecular Modelling 2\TerShienAng_h2sio_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000097 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1385317. 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) = -365.883368214 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0057 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 -0.000195812 0.085288366 0.000000000 2 1 -0.019411691 0.006003346 0.000000000 3 1 0.019529577 0.005744800 0.000000000 4 8 0.000077926 -0.097036513 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.097036513 RMS 0.038207215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097036422 RMS 0.038421502 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= -3.78D-02 DEPred=-3.33D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13496 R2 0.00364 0.13497 R3 -0.00342 -0.00341 0.16904 A1 -0.00233 -0.00233 -0.01290 0.15911 A2 0.00113 0.00113 0.00619 0.00042 0.15980 A3 0.00120 0.00120 0.00671 0.00047 -0.00022 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15975 D1 0.00000 0.01694 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01694 0.13133 0.13540 0.15037 0.16000 Eigenvalues --- 0.18054 RFO step: Lambda=-2.18273401D-03 EMin= 1.69355289D-02 Quartic linear search produced a step of 1.00510. Iteration 1 RMS(Cart)= 0.06540669 RMS(Int)= 0.04101748 Iteration 2 RMS(Cart)= 0.03578334 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.49D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92316 -0.01973 -0.10091 0.07556 -0.02535 2.89781 R2 2.92315 -0.01973 -0.10092 0.07562 -0.02530 2.89786 R3 3.13933 -0.09704 -0.26351 -0.04500 -0.30851 2.83083 A1 2.06531 -0.00962 -0.02724 -0.02881 -0.05605 2.00926 A2 2.11112 0.00457 0.01283 0.01403 0.02686 2.13798 A3 2.10675 0.00505 0.01441 0.01477 0.02919 2.13594 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.097036 0.000450 NO RMS Force 0.038422 0.000300 NO Maximum Displacement 0.203301 0.001800 NO RMS Displacement 0.096728 0.001200 NO Predicted change in Energy=-2.363557D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000658 -0.447130 0.000000 2 1 0 1.291433 -1.272958 0.000000 3 1 0 -1.296944 -1.266401 0.000000 4 8 0 0.001612 1.050877 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.533458 0.000000 3 H 1.533481 2.588386 0.000000 4 O 1.498009 2.657790 2.656318 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000071 -0.430790 0.000000 2 1 0 -1.293412 -1.254659 0.000000 3 1 0 1.294972 -1.252025 0.000000 4 8 0 -0.000071 1.067218 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 149.6939661 19.1136190 16.9494364 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.6177978340 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.29D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 1\Molecular Modelling 2\TerShienAng_h2sio_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000157 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1385317. 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) = -365.897072693 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0045 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 -0.000221978 -0.049619847 0.000000000 2 1 -0.014499941 0.004757273 0.000000000 3 1 0.014572483 0.004612207 0.000000000 4 8 0.000149436 0.040250367 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.049619847 RMS 0.019469640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040250547 RMS 0.017483866 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.37D-02 DEPred=-2.36D-02 R= 5.80D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 8.4853D-01 9.5424D-01 Trust test= 5.80D-01 RLast= 3.18D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.13522 R2 0.00390 0.13523 R3 0.00537 0.00537 0.44982 A1 -0.00275 -0.00275 -0.02091 0.15780 A2 0.00134 0.00134 0.01025 0.00105 0.15950 A3 0.00141 0.00141 0.01066 0.00115 -0.00055 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15940 D1 0.00000 0.01694 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01694 0.13133 0.13791 0.15549 0.16000 Eigenvalues --- 0.45225 RFO step: Lambda=-4.79447349D-03 EMin= 1.69355289D-02 Quartic linear search produced a step of -0.18394. Iteration 1 RMS(Cart)= 0.07549746 RMS(Int)= 0.00109795 Iteration 2 RMS(Cart)= 0.00118986 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.44D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89781 -0.01478 0.00466 -0.11671 -0.11205 2.78577 R2 2.89786 -0.01478 0.00465 -0.11671 -0.11206 2.78580 R3 2.83083 0.04025 0.05675 0.01018 0.06693 2.89776 A1 2.00926 -0.00743 0.01031 -0.06202 -0.05171 1.95756 A2 2.13798 0.00359 -0.00494 0.02984 0.02489 2.16288 A3 2.13594 0.00384 -0.00537 0.03218 0.02681 2.16275 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.040251 0.000450 NO RMS Force 0.017484 0.000300 NO Maximum Displacement 0.134205 0.001800 NO RMS Displacement 0.074906 0.001200 NO Predicted change in Energy=-3.533785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.001049 -0.455938 0.000000 2 1 0 1.220415 -1.281276 0.000000 3 1 0 -1.226164 -1.275883 0.000000 4 8 0 0.002241 1.077485 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.474164 0.000000 3 H 1.474184 2.446585 0.000000 4 O 1.533426 2.654751 2.654679 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000005 -0.442588 0.000000 2 1 0 -1.223238 -1.265304 0.000000 3 1 0 1.223348 -1.265161 0.000000 4 8 0 -0.000005 1.090838 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 167.5487756 18.3094272 16.5057128 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.1072884700 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 1\Molecular Modelling 2\TerShienAng_h2sio_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000138 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=1385317. 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) = -365.899905732 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0045 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 0.000001282 0.007050196 0.000000000 2 1 0.003438680 -0.002766349 0.000000000 3 1 -0.003441888 -0.002751638 0.000000000 4 8 0.000001926 -0.001532208 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007050196 RMS 0.002753002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004398019 RMS 0.002440044 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.83D-03 DEPred=-3.53D-03 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.4270D+00 5.4993D-01 Trust test= 8.02D-01 RLast= 1.83D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14811 R2 0.01677 0.14808 R3 -0.02262 -0.02261 0.51823 A1 -0.01045 -0.01046 -0.02616 0.14786 A2 0.00506 0.00506 0.01279 0.00583 0.15720 A3 0.00539 0.00540 0.01337 0.00630 -0.00303 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15673 D1 0.00000 0.01694 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01694 0.12697 0.13133 0.16000 0.17439 Eigenvalues --- 0.52352 RFO step: Lambda=-9.11620846D-05 EMin= 1.69355289D-02 Quartic linear search produced a step of -0.13048. Iteration 1 RMS(Cart)= 0.01223281 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.88D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78577 0.00440 0.01462 0.01099 0.02561 2.81138 R2 2.78580 0.00439 0.01462 0.01094 0.02556 2.81136 R3 2.89776 -0.00153 -0.00873 0.00804 -0.00069 2.89706 A1 1.95756 -0.00069 0.00675 -0.00837 -0.00163 1.95593 A2 2.16288 0.00034 -0.00325 0.00406 0.00081 2.16369 A3 2.16275 0.00035 -0.00350 0.00432 0.00082 2.16357 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004398 0.000450 NO RMS Force 0.002440 0.000300 NO Maximum Displacement 0.019962 0.001800 NO RMS Displacement 0.012230 0.001200 NO Predicted change in Energy=-1.172127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.001047 -0.451566 0.000000 2 1 0 1.230970 -1.285492 0.000000 3 1 0 -1.236728 -1.280043 0.000000 4 8 0 0.002248 1.081489 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.487716 0.000000 3 H 1.487710 2.467703 0.000000 4 O 1.533059 2.666900 2.666814 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.000004 -0.441753 0.000000 2 1 0 -1.233810 -1.273028 0.000000 3 1 0 1.233893 -1.272884 0.000000 4 8 0 -0.000004 1.091306 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 164.6933918 18.2872193 16.4595809 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0086986336 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 1\Molecular Modelling 2\TerShienAng_h2sio_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1385317. 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) = -365.900007744 A.U. after 8 cycles NFock= 8 Conv=0.24D-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 -0.000002507 0.001470204 0.000000000 2 1 -0.000590709 -0.000045041 0.000000000 3 1 0.000591435 -0.000052890 0.000000000 4 8 0.000001780 -0.001372273 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470204 RMS 0.000629034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001372266 RMS 0.000658610 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 Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.02D-04 DEPred=-1.17D-04 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 1.4270D+00 1.0873D-01 Trust test= 8.70D-01 RLast= 3.62D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.16087 R2 0.02949 0.16075 R3 0.00274 0.00271 0.54177 A1 0.00396 0.00392 -0.03127 0.14130 A2 -0.00199 -0.00198 0.01528 0.00903 0.15564 A3 -0.00196 -0.00195 0.01599 0.00967 -0.00467 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15500 D1 0.00000 0.01694 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01694 0.12758 0.13133 0.16000 0.19109 Eigenvalues --- 0.54534 RFO step: Lambda=-1.04924427D-05 EMin= 1.69355289D-02 Quartic linear search produced a step of -0.08703. Iteration 1 RMS(Cart)= 0.00386451 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81138 -0.00046 -0.00223 -0.00005 -0.00228 2.80910 R2 2.81136 -0.00046 -0.00222 -0.00004 -0.00226 2.80910 R3 2.89706 -0.00137 0.00006 -0.00308 -0.00302 2.89405 A1 1.95593 -0.00070 0.00014 -0.00598 -0.00584 1.95009 A2 2.16369 0.00034 -0.00007 0.00292 0.00285 2.16654 A3 2.16357 0.00035 -0.00007 0.00306 0.00299 2.16656 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.006495 0.001800 NO RMS Displacement 0.003866 0.001200 NO Predicted change in Energy=-6.142070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.001069 -0.449704 0.000000 2 1 0 1.227533 -1.286517 0.000000 3 1 0 -1.233311 -1.281146 0.000000 4 8 0 0.002290 1.081755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486512 0.000000 3 H 1.486512 2.460850 0.000000 4 O 1.531463 2.666446 2.666461 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.440977 0.000000 2 1 0 -1.230433 -1.275094 0.000000 3 1 0 1.230417 -1.275119 0.000000 4 8 0 0.000001 1.090486 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.6120231 18.3118652 16.4886958 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0581019922 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 1\Molecular Modelling 2\TerShienAng_h2sio_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000009 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=1385317. 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) = -365.900013911 A.U. after 8 cycles NFock= 8 Conv=0.60D-09 -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 0.000000858 -0.000191225 0.000000000 2 1 -0.000028630 -0.000040326 0.000000000 3 1 0.000028011 -0.000039713 0.000000000 4 8 -0.000000239 0.000271263 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271263 RMS 0.000097877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271262 RMS 0.000110987 Search for a local minimum. Step number 6 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 2 3 4 5 6 DE= -6.17D-06 DEPred=-6.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.40D-03 DXNew= 1.4270D+00 2.5203D-02 Trust test= 1.00D+00 RLast= 8.40D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.15977 R2 0.02839 0.15966 R3 0.00550 0.00542 0.59469 A1 0.00213 0.00211 -0.01991 0.12795 A2 -0.00106 -0.00104 0.01001 0.01569 0.15232 A3 -0.00107 -0.00106 0.00989 0.01636 -0.00801 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15165 D1 0.00000 0.01694 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01694 0.11048 0.13133 0.16000 0.18817 Eigenvalues --- 0.59605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.28348294D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99924 0.00076 Iteration 1 RMS(Cart)= 0.00052639 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80910 0.00000 0.00000 -0.00001 0.00000 2.80910 R2 2.80910 0.00000 0.00000 -0.00001 0.00000 2.80910 R3 2.89405 0.00027 0.00000 0.00042 0.00042 2.89447 A1 1.95009 -0.00009 0.00000 -0.00075 -0.00075 1.94934 A2 2.16654 0.00005 0.00000 0.00038 0.00038 2.16692 A3 2.16656 0.00004 0.00000 0.00037 0.00037 2.16693 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-1.081353D-07 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) 1.5315 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 111.7318 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 124.1335 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1347 -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 -0.001069 -0.449704 0.000000 2 1 0 1.227533 -1.286517 0.000000 3 1 0 -1.233311 -1.281146 0.000000 4 8 0 0.002290 1.081755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486512 0.000000 3 H 1.486512 2.460850 0.000000 4 O 1.531463 2.666446 2.666461 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.440977 0.000000 2 1 0 -1.230433 -1.275094 0.000000 3 1 0 1.230417 -1.275119 0.000000 4 8 0 0.000001 1.090486 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.6120231 18.3118652 16.4886958 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.17445 -19.12314 -5.32625 -3.68919 -3.68216 Alpha occ. eigenvalues -- -3.68175 -0.92469 -0.52697 -0.39701 -0.35344 Alpha occ. eigenvalues -- -0.31776 -0.28497 Alpha virt. eigenvalues -- -0.07725 0.00256 0.06063 0.13667 0.14505 Alpha virt. eigenvalues -- 0.21595 0.23423 0.36537 0.53903 0.61590 Alpha virt. eigenvalues -- 0.63475 0.64949 0.83923 0.96118 1.00627 Alpha virt. eigenvalues -- 1.01713 1.12614 1.15437 1.21430 1.82794 Alpha virt. eigenvalues -- 1.83634 1.90073 2.00911 2.07838 2.10353 Alpha virt. eigenvalues -- 2.18906 2.19263 2.51048 2.72418 2.77096 Alpha virt. eigenvalues -- 2.99664 3.60928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.17445 -19.12314 -5.32625 -3.68919 -3.68216 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 0.00000 0.99158 4 2PY 0.00004 0.00000 -0.00514 0.00000 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.99168 0.00000 6 3S -0.02793 0.00089 0.07916 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03123 8 3PY -0.00067 0.00030 0.00174 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.03094 0.00000 10 4S 0.00432 -0.00118 -0.01597 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00677 12 4PY 0.00000 -0.00101 0.00039 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00887 0.00000 14 5XX 0.00975 -0.00041 -0.01960 0.00000 0.00000 15 5YY 0.00934 -0.00009 -0.01819 0.00000 0.00000 16 5ZZ 0.00974 -0.00032 -0.01935 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00169 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00058 0.00000 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 -0.00014 0.00001 0.00033 0.00000 -0.00041 23 3PY -0.00008 0.00008 0.00021 0.00000 -0.00003 24 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 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 0.00014 -0.00001 -0.00033 0.00000 -0.00041 28 3PY -0.00008 0.00008 0.00021 0.00000 0.00003 29 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 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 0.00000 0.00061 33 2PY 0.00023 -0.00084 -0.00152 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00039 0.00000 35 3S 0.00085 0.00986 -0.00336 0.00000 0.00000 36 3PX 0.00000 0.00000 0.00000 0.00000 -0.00110 37 3PY -0.00078 0.00014 0.00284 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 39 4XX 0.00005 -0.00772 -0.00023 0.00000 0.00000 40 4YY -0.00002 -0.00777 0.00117 0.00000 0.00000 41 4ZZ 0.00005 -0.00774 -0.00022 0.00000 0.00000 42 4XY 0.00000 0.00000 0.00000 0.00000 -0.00032 43 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.68175 -0.92469 -0.52697 -0.39701 -0.35344 1 1 Si 1S -0.00131 0.02401 0.05381 0.00000 -0.01568 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0.00252 23 3PY -0.00048 0.00242 0.00626 -0.00592 -0.00184 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00044 0.01126 0.17845 0.22747 0.08690 26 2S 0.00051 0.00688 0.13318 0.23781 0.10297 27 3PX 0.00006 -0.00233 -0.01119 -0.00704 -0.00252 28 3PY -0.00048 0.00242 0.00626 0.00592 -0.00184 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 O 1S -0.00161 -0.21450 0.05556 0.00000 -0.06623 31 2S 0.00290 0.48075 -0.12627 0.00000 0.12634 32 2PX 0.00000 0.00000 0.00000 0.18620 0.00000 33 2PY -0.00431 -0.11990 -0.11129 0.00000 0.54905 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S -0.00570 0.43256 -0.17439 0.00000 0.35550 36 3PX 0.00000 0.00000 0.00000 0.10654 0.00000 37 3PY 0.00321 -0.03319 -0.06419 0.00000 0.28378 38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XX -0.00060 -0.00602 0.00072 0.00000 -0.00434 40 4YY 0.00365 0.01867 0.01297 0.00000 -0.03645 41 4ZZ -0.00061 -0.00263 0.00052 0.00000 -0.00373 42 4XY 0.00000 0.00000 0.00000 -0.01470 0.00000 43 4XZ 0.00000 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0.00000 0.00000 37 3PY 0.00000 -0.00006 0.00000 -0.01148 0.00966 38 3PZ 0.00000 0.00000 0.04461 0.00000 0.00000 39 4XX 0.00000 0.00001 0.00000 0.00000 -0.00007 40 4YY 0.00000 -0.00080 0.00000 -0.00055 0.00174 41 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 42 4XY 0.00066 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 0.00060 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00635 17 5XY 0.00000 0.03645 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00878 20 2 H 1S -0.00041 0.01404 0.00000 0.00000 0.20968 21 2S -0.00127 0.01381 0.00000 0.00000 0.15545 22 3PX -0.00003 0.00025 0.00000 0.00000 0.00000 23 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 25 3 H 1S -0.00041 0.01404 0.00000 0.00000 -0.00003 26 2S -0.00127 0.01382 0.00000 0.00000 -0.00407 27 3PX -0.00003 0.00025 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00046 0.00000 0.00000 0.00000 0.00000 32 2PX 0.00000 0.01557 0.00000 0.00000 0.00000 33 2PY -0.00125 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 35 3S -0.00013 0.00000 0.00000 0.00000 0.00005 36 3PX 0.00000 0.02845 0.00000 0.00000 -0.00047 37 3PY -0.00605 0.00000 0.00000 0.00000 -0.00050 38 3PZ 0.00000 0.00000 0.00000 0.01620 0.00000 39 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00036 0.00000 0.00000 0.00000 0.00000 41 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XY 0.00000 0.00146 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 0.00123 0.00000 21 22 23 24 25 21 2S 0.31312 22 3PX 0.00000 0.00038 23 3PY 0.00000 0.00000 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00002 25 3 H 1S -0.00407 0.00000 0.00000 0.00000 0.20968 26 2S -0.03489 -0.00001 0.00000 0.00000 0.15545 27 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 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 -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 0.00005 36 3PX -0.01108 0.00000 0.00002 0.00000 -0.00047 37 3PY -0.00521 0.00000 0.00004 0.00000 -0.00050 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00016 0.00000 0.00000 0.00000 0.00000 41 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 42 4XY -0.00015 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 26 27 28 29 30 26 2S 0.31312 27 3PX 0.00000 0.00038 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00002 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.07862 31 2S -0.00002 0.00000 0.00000 0.00000 -0.04328 32 2PX -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 -0.03888 36 3PX -0.01108 0.00000 0.00002 0.00000 0.00000 37 3PY -0.00521 0.00000 0.00004 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 -0.00041 40 4YY -0.00016 0.00000 0.00000 0.00000 -0.00058 41 4ZZ -0.00001 0.00000 0.00000 0.00000 -0.00046 42 4XY -0.00015 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 31 32 33 34 35 31 2S 0.52744 32 2PX 0.00000 0.73181 33 2PY 0.00000 0.00000 0.65648 34 2PZ 0.00000 0.00000 0.00000 0.57909 35 3S 0.42019 0.00000 0.00000 0.00000 0.68808 36 3PX 0.00000 0.25495 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.16742 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.20197 0.00000 39 4XX -0.00409 0.00000 0.00000 0.00000 -0.00607 40 4YY 0.00278 0.00000 0.00000 0.00000 -0.01013 41 4ZZ -0.00219 0.00000 0.00000 0.00000 -0.00367 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 0.35427 37 3PY 0.00000 0.17154 38 3PZ 0.00000 0.00000 0.28007 39 4XX 0.00000 0.00000 0.00000 0.00023 40 4YY 0.00000 0.00000 0.00000 0.00008 0.00384 41 4ZZ 0.00000 0.00000 0.00000 0.00006 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 0.00016 42 4XY 0.00000 0.00191 43 4XZ 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00194 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99088 3 2PX 1.98874 4 2PY 1.98939 5 2PZ 1.98572 6 3S 1.07782 7 3PX 0.67535 8 3PY 0.62576 9 3PZ 0.35757 10 4S 0.18390 11 4PX 0.12206 12 4PY 0.01199 13 4PZ 0.16736 14 5XX -0.00292 15 5YY 0.02929 16 5ZZ -0.05673 17 5XY 0.13825 18 5XZ 0.00000 19 5YZ 0.03546 20 2 H 1S 0.50498 21 2S 0.57895 22 3PX 0.00385 23 3PY 0.00176 24 3PZ 0.00027 25 3 H 1S 0.50498 26 2S 0.57895 27 3PX 0.00385 28 3PY 0.00176 29 3PZ 0.00027 30 4 O 1S 1.99286 31 2S 0.93146 32 2PX 1.02910 33 2PY 0.95804 34 2PZ 0.83102 35 3S 0.95735 36 3PX 0.69931 37 3PY 0.47214 38 3PZ 0.61560 39 4XX -0.00991 40 4YY 0.01779 41 4ZZ -0.00536 42 4XY 0.00567 43 4XZ 0.00000 44 4YZ 0.00674 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097293 0.316964 0.316962 0.587385 2 H 0.316964 0.834252 -0.043089 -0.018328 3 H 0.316962 -0.043089 0.834253 -0.018327 4 O 0.587385 -0.018328 -0.018327 7.951066 Mulliken charges: 1 1 Si 0.681396 2 H -0.089800 3 H -0.089800 4 O -0.501797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501797 4 O -0.501797 Electronic spatial extent (au): = 108.7937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4344 Z= 0.0000 Tot= 3.4344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0704 YY= -21.4789 ZZ= -16.8487 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0623 YY= -2.3463 ZZ= 2.2840 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8450 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5981 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3651 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6094 YYYY= -97.3093 ZZZZ= -18.8613 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5079 XXZZ= -10.1603 YYZZ= -18.6185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205810199220D+01 E-N=-9.737496573739D+02 KE= 3.642261068148D+02 Symmetry A' KE= 3.361730806976D+02 Symmetry A" KE= 2.805302611717D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.174447 92.107196 2 O -19.123143 29.033445 3 O -5.326253 13.112922 4 O -3.689192 12.150936 5 O -3.682161 12.148785 6 O -3.681746 12.133813 7 O -0.924691 2.864947 8 O -0.526966 1.362575 9 O -0.397012 0.996066 10 O -0.353437 2.360277 11 O -0.317757 1.875577 12 O -0.284973 1.966514 13 V -0.077247 1.358041 14 V 0.002565 1.237806 15 V 0.060625 0.730743 16 V 0.136671 0.873072 17 V 0.145046 1.229946 18 V 0.215954 1.778165 19 V 0.234228 1.511988 20 V 0.365365 2.199747 21 V 0.539030 1.546767 22 V 0.615899 2.036212 23 V 0.634751 1.550999 24 V 0.649492 1.536666 25 V 0.839234 2.299480 26 V 0.961180 2.496932 27 V 1.006271 3.311934 28 V 1.017133 3.404066 29 V 1.126136 4.008571 30 V 1.154375 2.691793 31 V 1.214302 2.178564 32 V 1.827942 2.803072 33 V 1.836344 2.820592 34 V 1.900727 2.830787 35 V 2.009105 3.054322 36 V 2.078380 2.920903 37 V 2.103526 3.056585 38 V 2.189060 3.247011 39 V 2.192625 3.130279 40 V 2.510483 4.305307 41 V 2.724185 4.464926 42 V 2.770960 3.947690 43 V 2.996641 7.676189 44 V 3.609277 9.845341 Total kinetic energy from orbitals= 3.642261068148D+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: Title Card Required Storage needed: 6104 in NPA, 7911 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.24794 2 Si 1 S Cor( 2S) 1.99940 -6.15243 3 Si 1 S Val( 3S) 0.93761 -0.27604 4 Si 1 S Ryd( 4S) 0.00212 0.33591 5 Si 1 S Ryd( 5S) 0.00002 2.77318 6 Si 1 px Cor( 2p) 1.99986 -3.67661 7 Si 1 px Val( 3p) 0.66282 0.03889 8 Si 1 px Ryd( 4p) 0.01011 0.23751 9 Si 1 py Cor( 2p) 1.99977 -3.67039 10 Si 1 py Val( 3p) 0.42682 0.06110 11 Si 1 py Ryd( 4p) 0.00339 0.28395 12 Si 1 pz Cor( 2p) 1.99956 -3.68666 13 Si 1 pz Val( 3p) 0.43863 -0.10668 14 Si 1 pz Ryd( 4p) 0.00432 0.21227 15 Si 1 dxy Ryd( 3d) 0.02665 1.08791 16 Si 1 dxz Ryd( 3d) 0.00000 0.60428 17 Si 1 dyz Ryd( 3d) 0.00867 0.76948 18 Si 1 dx2y2 Ryd( 3d) 0.00638 1.10516 19 Si 1 dz2 Ryd( 3d) 0.00144 0.83071 20 H 2 S Val( 1S) 1.23335 -0.19976 21 H 2 S Ryd( 2S) 0.00054 0.79834 22 H 2 px Ryd( 2p) 0.00135 2.38219 23 H 2 py Ryd( 2p) 0.00039 2.21597 24 H 2 pz Ryd( 2p) 0.00000 2.02685 25 H 3 S Val( 1S) 1.23335 -0.19976 26 H 3 S Ryd( 2S) 0.00054 0.79834 27 H 3 px Ryd( 2p) 0.00135 2.38218 28 H 3 py Ryd( 2p) 0.00039 2.21598 29 H 3 pz Ryd( 2p) 0.00000 2.02685 30 O 4 S Cor( 1S) 1.99995 -18.90092 31 O 4 S Val( 2S) 1.85216 -0.99039 32 O 4 S Ryd( 3S) 0.00182 1.35690 33 O 4 S Ryd( 4S) 0.00000 3.55213 34 O 4 px Val( 2p) 1.85448 -0.25927 35 O 4 px Ryd( 3p) 0.00192 1.04127 36 O 4 py Val( 2p) 1.73374 -0.33613 37 O 4 py Ryd( 3p) 0.00018 1.01003 38 O 4 pz Val( 2p) 1.54549 -0.25168 39 O 4 pz Ryd( 3p) 0.00000 0.95422 40 O 4 dxy Ryd( 3d) 0.00401 1.97484 41 O 4 dxz Ryd( 3d) 0.00000 1.82965 42 O 4 dyz Ryd( 3d) 0.00333 1.95160 43 O 4 dx2y2 Ryd( 3d) 0.00319 2.24431 44 O 4 dz2 Ryd( 3d) 0.00090 1.96117 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.47244 9.99859 2.46588 0.06309 12.52756 H 2 -0.23563 0.00000 1.23335 0.00228 1.23563 H 3 -0.23563 0.00000 1.23335 0.00228 1.23563 O 4 -1.00118 1.99995 6.98587 0.01536 9.00118 ======================================================================= * Total * 0.00000 11.99854 11.91845 0.08301 24.00000 Natural Population -------------------------------------------------------- Core 11.99854 ( 99.9878% of 12) Valence 11.91845 ( 99.3204% of 12) Natural Minimal Basis 23.91699 ( 99.6541% of 24) Natural Rydberg Basis 0.08301 ( 0.3459% 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 23.63895 0.36105 6 5 0 1 2 1 0.05 2(2) 1.90 23.63895 0.36105 6 5 0 1 2 1 0.05 3(1) 1.80 23.76955 0.23045 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99854 ( 99.988% of 12) Valence Lewis 11.77101 ( 98.092% of 12) ================== ============================ Total Lewis 23.76955 ( 99.040% of 24) ----------------------------------------------------- Valence non-Lewis 0.18685 ( 0.779% of 24) Rydberg non-Lewis 0.04360 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.23045 ( 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 0.5619 0.0175 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0248 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 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 0.5619 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0248 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 77.44%) 0.8800* O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 4. (1.98988) BD ( 2)Si 1 - O 4 ( 19.64%) 0.4431*Si 1 s( 36.89%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6052 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7831 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1159 0.0318 ( 80.36%) 0.8965* O 4 s( 35.14%)p 1.84( 64.62%)d 0.01( 0.24%) 0.0000 -0.5921 0.0281 0.0000 0.0000 0.0000 0.8039 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 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. (1.99986) 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. (1.99977) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99995) CR ( 1) O 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98747) LP ( 1) O 4 s( 64.92%)p 0.54( 35.07%)d 0.00( 0.01%) -0.0001 0.8055 0.0166 0.0000 0.0000 0.0000 0.5922 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0058 12. (1.85834) 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 0.9990 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0454 0.0000 0.0000 0.0000 0.0000 13. (0.03655) RY*( 1)Si 1 s( 0.00%)p 1.00( 31.69%)d 2.16( 68.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1633 0.5387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 0.0000 0.0000 14. (0.00316) RY*( 2)Si 1 s( 34.87%)p 1.69( 58.98%)d 0.18( 6.15%) 0.0000 0.0000 0.0123 0.5880 -0.0524 0.0000 0.0000 0.0000 0.0000 0.1109 0.7599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2076 -0.1358 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 33.33%)d 2.00( 66.67%) 16. (0.00004) RY*( 4)Si 1 s( 0.99%)p 0.78( 0.77%)d99.20( 98.24%) 17. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00( 68.59%)d 0.46( 31.41%) 18. (0.00000) RY*( 6)Si 1 s( 99.60%)p 0.00( 0.15%)d 0.00( 0.26%) 19. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 70.46%)d 0.42( 29.54%) 21. (0.00000) RY*( 9)Si 1 s( 16.07%)p 0.03( 0.44%)d 5.20( 83.50%) 22. (0.00000) RY*(10)Si 1 s( 48.39%)p 0.86( 41.62%)d 0.21( 9.99%) 23. (0.00067) RY*( 1) H 2 s( 78.26%)p 0.28( 21.74%) 0.0114 0.8846 -0.4595 -0.0789 0.0000 24. (0.00014) RY*( 2) H 2 s( 20.84%)p 3.80( 79.16%) -0.0304 0.4555 0.8149 0.3572 0.0000 25. (0.00000) RY*( 3) H 2 s( 1.00%)p98.81( 99.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00067) RY*( 1) H 3 s( 78.26%)p 0.28( 21.74%) 0.0114 0.8846 0.4595 -0.0789 0.0000 28. (0.00014) RY*( 2) H 3 s( 20.85%)p 3.80( 79.15%) -0.0304 0.4555 -0.8148 0.3572 0.0000 29. (0.00000) RY*( 3) H 3 s( 1.00%)p98.82( 99.00%) 30. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 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 0.0173 0.9547 0.0000 0.0000 0.0000 0.0000 0.2970 0.0000 0.0000 0.0000 0.0000 32. (0.00008) RY*( 2) O 4 s( 6.38%)p12.33( 78.68%)d 2.34( 14.94%) 33. (0.00002) RY*( 3) O 4 s( 1.01%)p13.90( 14.07%)d83.87( 84.91%) 34. (0.00000) RY*( 4) O 4 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 35. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 9.02%)d10.08( 90.98%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 39. (0.00000) RY*( 9) O 4 s( 91.45%)p 0.08( 7.50%)d 0.01( 1.05%) 40. (0.00000) RY*(10) O 4 s( 1.14%)p 0.00( 0.00%)d86.37( 98.85%) 41. (0.07981) 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 0.5619 0.0175 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0248 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 42. (0.07981) 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 0.5619 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0248 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 22.56%) -0.4750* O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 44. (0.02682) BD*( 2)Si 1 - O 4 ( 80.36%) 0.8965*Si 1 s( 36.89%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6052 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7831 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1159 0.0318 ( 19.64%) -0.4431* O 4 s( 35.14%)p 1.84( 64.62%)d 0.01( 0.24%) 0.0000 -0.5921 0.0281 0.0000 0.0000 0.0000 0.8039 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 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 90.0 214.1 90.0 211.9 2.3 -- -- -- 2. BD ( 1)Si 1 - H 3 90.0 325.9 90.0 328.1 2.3 -- -- -- 3. BD ( 1)Si 1 - O 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 4 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 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 6.43 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 6.43 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 8. CR ( 4)Si 1 / 44. BD*( 2)Si 1 - O 4 0.70 3.95 0.047 9. CR ( 5)Si 1 / 43. BD*( 1)Si 1 - O 4 0.91 3.66 0.051 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 8.85 1.07 0.089 12. LP ( 2) O 4 / 20. RY*( 8)Si 1 2.48 0.72 0.039 12. LP ( 2) O 4 / 36. RY*( 6) O 4 0.61 2.13 0.033 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 12.29 0.49 0.070 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 12.29 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 -0.46929 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96766 -0.46929 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 2.00000 -0.31948 4. BD ( 2)Si 1 - O 4 1.98988 -0.84075 41(g),42(g),14(g) 5. CR ( 1)Si 1 2.00000 -65.24794 6. CR ( 2)Si 1 1.99940 -6.15238 44(g) 7. CR ( 3)Si 1 1.99986 -3.67661 8. CR ( 4)Si 1 1.99977 -3.67039 44(g) 9. CR ( 5)Si 1 1.99956 -3.68666 43(g) 10. CR ( 1) O 4 1.99995 -18.90125 14(v) 11. LP ( 1) O 4 1.98747 -0.71498 14(v),42(v),41(v) 12. LP ( 2) O 4 1.85834 -0.26046 41(v),42(v),13(v),20(v) 36(g) 13. RY*( 1)Si 1 0.03655 0.81055 14. RY*( 2)Si 1 0.00316 0.39398 15. RY*( 3)Si 1 0.00004 0.58788 16. RY*( 4)Si 1 0.00004 1.01942 17. RY*( 5)Si 1 0.00000 0.38327 18. RY*( 6)Si 1 0.00000 2.72223 19. RY*( 7)Si 1 0.00000 0.60428 20. RY*( 8)Si 1 0.00000 0.46218 21. RY*( 9)Si 1 0.00000 0.74753 22. RY*( 10)Si 1 0.00000 0.35743 23. RY*( 1) H 2 0.00067 1.18839 24. RY*( 2) H 2 0.00014 2.12152 25. RY*( 3) H 2 0.00000 2.08421 26. RY*( 4) H 2 0.00000 2.02685 27. RY*( 1) H 3 0.00067 1.18839 28. RY*( 2) H 3 0.00014 2.12151 29. RY*( 3) H 3 0.00000 2.08420 30. RY*( 4) H 3 0.00000 2.02685 31. RY*( 1) O 4 0.00208 1.14747 32. RY*( 2) O 4 0.00008 1.13432 33. RY*( 3) O 4 0.00002 2.27198 34. RY*( 4) O 4 0.00000 3.55850 35. RY*( 5) O 4 0.00000 0.95424 36. RY*( 6) O 4 0.00000 1.86984 37. RY*( 7) O 4 0.00000 1.82965 38. RY*( 8) O 4 0.00000 1.95312 39. RY*( 9) O 4 0.00000 1.30050 40. RY*( 10) O 4 0.00000 1.86142 41. BD*( 1)Si 1 - H 2 0.07981 0.22904 42. BD*( 1)Si 1 - H 3 0.07981 0.22904 43. BD*( 1)Si 1 - O 4 0.00040 -0.02983 44. BD*( 2)Si 1 - O 4 0.02682 0.27802 ------------------------------- Total Lewis 23.76955 ( 99.0398%) Valence non-Lewis 0.18685 ( 0.7785%) Rydberg non-Lewis 0.04360 ( 0.1817%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RB3LYP|6-31G(d,p)|H2O1Si1|TSA116|2 2-Feb-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=(full,nbo)||Title Card Required||0,1|Si,-0.001068548 5,-0.4497043327,0.|H,1.2275325611,-1.2865174812,0.|H,-1.2333112971,-1. 2811458464,0.|O,0.0022898945,1.0817553203,0.||Version=EM64W-G09RevD.01 |State=1-A'|HF=-365.9000139|RMSD=5.988e-010|RMSF=9.788e-005|Dipole=-0. 0029697,-1.3511843,0.|Quadrupole=0.0463037,-1.7443755,1.6980718,-0.003 9155,0.,0.|PG=CS [SG(H2O1Si1)]||@ The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 3 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:01:05 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Labs\Computational Lab 1\Molecular Modelling 2\TerShienAng_h2sio_optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,-0.0010685485,-0.4497043327,0. H,0,1.2275325611,-1.2865174812,0. H,0,-1.2333112971,-1.2811458464,0. O,0,0.0022898945,1.0817553203,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4865 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5315 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.7318 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.1335 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 124.1347 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 -0.001069 -0.449704 0.000000 2 1 0 1.227533 -1.286517 0.000000 3 1 0 -1.233311 -1.281146 0.000000 4 8 0 0.002290 1.081755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Si 0.000000 2 H 1.486512 0.000000 3 H 1.486512 2.460850 0.000000 4 O 1.531463 2.666446 2.666461 0.000000 Stoichiometry H2OSi Framework group CS[SG(H2OSi)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000001 -0.440977 0.000000 2 1 0 -1.230433 -1.275094 0.000000 3 1 0 1.230417 -1.275119 0.000000 4 8 0 0.000001 1.090486 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.6120231 18.3118652 16.4886958 Standard basis: 6-31G(d,p) (6D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 33 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. 44 basis functions, 94 primitive gaussians, 44 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 52.0581019922 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 44 RedAO= T EigKep= 1.30D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "H:\Labs\Computational Lab 1\Molecular Modelling 2\TerShienAng_h2sio_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=1385317. 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) = -365.900013911 A.U. after 1 cycles NFock= 1 Conv=0.13D-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=1358728. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 12 vectors produced by pass 0 Test12= 2.56D-15 6.67D-09 XBig12= 3.91D+01 4.81D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.56D-15 6.67D-09 XBig12= 1.07D+01 1.14D+00. 12 vectors produced by pass 2 Test12= 2.56D-15 6.67D-09 XBig12= 1.64D-01 1.96D-01. 12 vectors produced by pass 3 Test12= 2.56D-15 6.67D-09 XBig12= 1.46D-03 1.70D-02. 12 vectors produced by pass 4 Test12= 2.56D-15 6.67D-09 XBig12= 2.29D-06 5.46D-04. 7 vectors produced by pass 5 Test12= 2.56D-15 6.67D-09 XBig12= 2.44D-09 1.55D-05. 3 vectors produced by pass 6 Test12= 2.56D-15 6.67D-09 XBig12= 1.07D-12 3.63D-07. 1 vectors produced by pass 7 Test12= 2.56D-15 6.67D-09 XBig12= 1.16D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -66.17445 -19.12314 -5.32625 -3.68919 -3.68216 Alpha occ. eigenvalues -- -3.68175 -0.92469 -0.52697 -0.39701 -0.35344 Alpha occ. eigenvalues -- -0.31776 -0.28497 Alpha virt. eigenvalues -- -0.07725 0.00256 0.06063 0.13667 0.14505 Alpha virt. eigenvalues -- 0.21595 0.23423 0.36537 0.53903 0.61590 Alpha virt. eigenvalues -- 0.63475 0.64949 0.83923 0.96118 1.00627 Alpha virt. eigenvalues -- 1.01713 1.12614 1.15437 1.21430 1.82794 Alpha virt. eigenvalues -- 1.83634 1.90073 2.00911 2.07838 2.10353 Alpha virt. eigenvalues -- 2.18906 2.19263 2.51048 2.72418 2.77096 Alpha virt. eigenvalues -- 2.99664 3.60928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.17445 -19.12314 -5.32625 -3.68919 -3.68216 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 0.00000 0.99158 4 2PY 0.00004 0.00000 -0.00514 0.00000 0.00004 5 2PZ 0.00000 0.00000 0.00000 0.99168 0.00000 6 3S -0.02793 0.00089 0.07916 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03123 8 3PY -0.00067 0.00030 0.00174 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.03094 0.00000 10 4S 0.00432 -0.00118 -0.01597 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00677 12 4PY 0.00000 -0.00101 0.00039 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00887 0.00000 14 5XX 0.00975 -0.00041 -0.01960 0.00000 0.00000 15 5YY 0.00934 -0.00009 -0.01819 0.00000 0.00000 16 5ZZ 0.00974 -0.00032 -0.01935 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.00169 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00058 0.00000 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 -0.00014 0.00001 0.00033 0.00000 -0.00041 23 3PY -0.00008 0.00008 0.00021 0.00000 -0.00003 24 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 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 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0.00000 0.00020 28 3PY 0.00079 0.00075 0.00000 0.00000 0.00006 29 3PZ 0.00000 0.00000 0.00000 0.00019 0.00000 30 4 O 1S 0.00018 0.00000 -0.00155 0.00000 0.00025 31 2S -0.00058 0.00000 0.02557 0.00000 -0.00500 32 2PX 0.00000 0.01315 0.00000 0.00000 0.00000 33 2PY 0.05717 0.00000 0.07744 0.00000 -0.00173 34 2PZ 0.00000 0.00000 0.00000 0.02688 0.00000 35 3S -0.06885 0.00000 -0.04038 0.00000 -0.00603 36 3PX 0.00000 0.03102 0.00000 0.00000 0.00000 37 3PY 0.10486 0.00000 0.07538 0.00000 -0.00345 38 3PZ 0.00000 0.00000 0.00000 0.07617 0.00000 39 4XX 0.00006 0.00000 0.00038 0.00000 -0.00005 40 4YY 0.01164 0.00000 0.01166 0.00000 -0.00008 41 4ZZ 0.00021 0.00000 0.00053 0.00000 -0.00005 42 4XY 0.00000 0.00203 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 0.00311 0.00000 11 12 13 14 15 11 4PX 0.06099 12 4PY 0.00000 0.00300 13 4PZ 0.00000 0.00000 0.04874 14 5XX 0.00000 0.00000 0.00000 0.01235 15 5YY 0.00000 0.00000 0.00000 -0.00271 0.00940 16 5ZZ 0.00000 0.00000 0.00000 0.00179 -0.00070 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00068 0.00197 0.00000 0.00412 -0.00222 21 2S -0.02530 0.00222 0.00000 0.00662 -0.00472 22 3PX -0.00001 0.00004 0.00000 0.00007 -0.00009 23 3PY 0.00006 -0.00003 0.00000 -0.00005 0.00000 24 3PZ 0.00000 0.00000 0.00010 0.00000 0.00000 25 3 H 1S -0.00068 0.00197 0.00000 0.00412 -0.00222 26 2S -0.02530 0.00222 0.00000 0.00662 -0.00472 27 3PX -0.00001 0.00004 0.00000 0.00007 -0.00009 28 3PY 0.00006 -0.00003 0.00000 -0.00005 0.00000 29 3PZ 0.00000 0.00000 0.00010 0.00000 0.00000 30 4 O 1S 0.00000 -0.00006 0.00000 0.00000 -0.00097 31 2S 0.00000 -0.00080 0.00000 -0.00063 0.01329 32 2PX 0.01750 0.00000 0.00000 0.00000 0.00000 33 2PY 0.00000 -0.00046 0.00000 -0.00235 0.01299 34 2PZ 0.00000 0.00000 0.01404 0.00000 0.00000 35 3S 0.00000 0.00466 0.00000 0.00118 0.01089 36 3PX 0.05514 0.00000 0.00000 0.00000 0.00000 37 3PY 0.00000 -0.00006 0.00000 -0.01148 0.00966 38 3PZ 0.00000 0.00000 0.04461 0.00000 0.00000 39 4XX 0.00000 0.00001 0.00000 0.00000 -0.00007 40 4YY 0.00000 -0.00080 0.00000 -0.00055 0.00174 41 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 42 4XY 0.00066 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 0.00060 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00635 17 5XY 0.00000 0.03645 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00878 20 2 H 1S -0.00041 0.01404 0.00000 0.00000 0.20968 21 2S -0.00127 0.01381 0.00000 0.00000 0.15545 22 3PX -0.00003 0.00025 0.00000 0.00000 0.00000 23 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 25 3 H 1S -0.00041 0.01404 0.00000 0.00000 -0.00003 26 2S -0.00127 0.01382 0.00000 0.00000 -0.00407 27 3PX -0.00003 0.00025 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00005 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 2S -0.00046 0.00000 0.00000 0.00000 0.00000 32 2PX 0.00000 0.01557 0.00000 0.00000 0.00000 33 2PY -0.00125 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00933 0.00000 35 3S -0.00013 0.00000 0.00000 0.00000 0.00005 36 3PX 0.00000 0.02845 0.00000 0.00000 -0.00047 37 3PY -0.00605 0.00000 0.00000 0.00000 -0.00050 38 3PZ 0.00000 0.00000 0.00000 0.01620 0.00000 39 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00036 0.00000 0.00000 0.00000 0.00000 41 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4XY 0.00000 0.00146 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 0.00123 0.00000 21 22 23 24 25 21 2S 0.31312 22 3PX 0.00000 0.00038 23 3PY 0.00000 0.00000 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00002 25 3 H 1S -0.00407 0.00000 0.00000 0.00000 0.20968 26 2S -0.03489 -0.00001 0.00000 0.00000 0.15545 27 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 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 -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 0.00005 36 3PX -0.01108 0.00000 0.00002 0.00000 -0.00047 37 3PY -0.00521 0.00000 0.00004 0.00000 -0.00050 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 40 4YY -0.00016 0.00000 0.00000 0.00000 0.00000 41 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 42 4XY -0.00015 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 26 27 28 29 30 26 2S 0.31312 27 3PX 0.00000 0.00038 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00002 30 4 O 1S 0.00000 0.00000 0.00000 0.00000 2.07862 31 2S -0.00002 0.00000 0.00000 0.00000 -0.04328 32 2PX -0.00186 0.00000 0.00000 0.00000 0.00000 33 2PY -0.00133 0.00000 0.00000 0.00000 0.00000 34 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3S 0.00240 0.00000 -0.00001 0.00000 -0.03888 36 3PX -0.01108 0.00000 0.00002 0.00000 0.00000 37 3PY -0.00521 0.00000 0.00004 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 39 4XX -0.00002 0.00000 0.00000 0.00000 -0.00041 40 4YY -0.00016 0.00000 0.00000 0.00000 -0.00058 41 4ZZ -0.00001 0.00000 0.00000 0.00000 -0.00046 42 4XY -0.00015 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 31 32 33 34 35 31 2S 0.52744 32 2PX 0.00000 0.73181 33 2PY 0.00000 0.00000 0.65648 34 2PZ 0.00000 0.00000 0.00000 0.57909 35 3S 0.42019 0.00000 0.00000 0.00000 0.68808 36 3PX 0.00000 0.25495 0.00000 0.00000 0.00000 37 3PY 0.00000 0.00000 0.16742 0.00000 0.00000 38 3PZ 0.00000 0.00000 0.00000 0.20197 0.00000 39 4XX -0.00409 0.00000 0.00000 0.00000 -0.00607 40 4YY 0.00278 0.00000 0.00000 0.00000 -0.01013 41 4ZZ -0.00219 0.00000 0.00000 0.00000 -0.00367 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 0.35427 37 3PY 0.00000 0.17154 38 3PZ 0.00000 0.00000 0.28007 39 4XX 0.00000 0.00000 0.00000 0.00023 40 4YY 0.00000 0.00000 0.00000 0.00008 0.00384 41 4ZZ 0.00000 0.00000 0.00000 0.00006 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 0.00016 42 4XY 0.00000 0.00191 43 4XZ 0.00000 0.00000 0.00000 44 4YZ 0.00000 0.00000 0.00000 0.00194 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99088 3 2PX 1.98874 4 2PY 1.98939 5 2PZ 1.98572 6 3S 1.07782 7 3PX 0.67535 8 3PY 0.62576 9 3PZ 0.35757 10 4S 0.18390 11 4PX 0.12206 12 4PY 0.01199 13 4PZ 0.16736 14 5XX -0.00292 15 5YY 0.02929 16 5ZZ -0.05673 17 5XY 0.13825 18 5XZ 0.00000 19 5YZ 0.03546 20 2 H 1S 0.50498 21 2S 0.57895 22 3PX 0.00385 23 3PY 0.00176 24 3PZ 0.00027 25 3 H 1S 0.50498 26 2S 0.57895 27 3PX 0.00385 28 3PY 0.00176 29 3PZ 0.00027 30 4 O 1S 1.99286 31 2S 0.93146 32 2PX 1.02910 33 2PY 0.95804 34 2PZ 0.83102 35 3S 0.95735 36 3PX 0.69931 37 3PY 0.47214 38 3PZ 0.61560 39 4XX -0.00991 40 4YY 0.01779 41 4ZZ -0.00536 42 4XY 0.00567 43 4XZ 0.00000 44 4YZ 0.00674 Condensed to atoms (all electrons): 1 2 3 4 1 Si 12.097293 0.316964 0.316962 0.587385 2 H 0.316964 0.834252 -0.043089 -0.018328 3 H 0.316962 -0.043089 0.834253 -0.018327 4 O 0.587385 -0.018328 -0.018327 7.951066 Mulliken charges: 1 1 Si 0.681396 2 H -0.089800 3 H -0.089800 4 O -0.501797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.501797 4 O -0.501797 APT charges: 1 1 Si 1.061143 2 H -0.220110 3 H -0.220111 4 O -0.620922 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.620922 4 O -0.620922 Electronic spatial extent (au): = 108.7937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4344 Z= 0.0000 Tot= 3.4344 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0704 YY= -21.4789 ZZ= -16.8487 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0623 YY= -2.3463 ZZ= 2.2840 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8450 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5981 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3651 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6094 YYYY= -97.3093 ZZZZ= -18.8613 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5079 XXZZ= -10.1603 YYZZ= -18.6185 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205810199220D+01 E-N=-9.737496574037D+02 KE= 3.642261068288D+02 Symmetry A' KE= 3.361730807076D+02 Symmetry A" KE= 2.805302612117D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.174447 92.107196 2 O -19.123143 29.033445 3 O -5.326253 13.112922 4 O -3.689192 12.150936 5 O -3.682161 12.148785 6 O -3.681746 12.133813 7 O -0.924691 2.864947 8 O -0.526966 1.362575 9 O -0.397012 0.996066 10 O -0.353437 2.360277 11 O -0.317757 1.875577 12 O -0.284973 1.966514 13 V -0.077247 1.358041 14 V 0.002565 1.237806 15 V 0.060625 0.730743 16 V 0.136671 0.873072 17 V 0.145046 1.229946 18 V 0.215954 1.778165 19 V 0.234228 1.511988 20 V 0.365365 2.199747 21 V 0.539030 1.546767 22 V 0.615899 2.036212 23 V 0.634751 1.550999 24 V 0.649492 1.536666 25 V 0.839234 2.299480 26 V 0.961180 2.496932 27 V 1.006271 3.311934 28 V 1.017133 3.404066 29 V 1.126136 4.008571 30 V 1.154375 2.691793 31 V 1.214302 2.178564 32 V 1.827942 2.803072 33 V 1.836344 2.820592 34 V 1.900727 2.830787 35 V 2.009105 3.054322 36 V 2.078380 2.920903 37 V 2.103526 3.056585 38 V 2.189060 3.247011 39 V 2.192625 3.130279 40 V 2.510483 4.305307 41 V 2.724185 4.464926 42 V 2.770960 3.947690 43 V 2.996641 7.676189 44 V 3.609277 9.845341 Total kinetic energy from orbitals= 3.642261068288D+02 Exact polarizability: 23.286 0.000 28.100 0.000 0.000 16.819 Approx polarizability: 29.785 0.000 52.109 0.000 0.000 22.524 ******************************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: Title Card Required Storage needed: 6104 in NPA, 7911 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.24794 2 Si 1 S Cor( 2S) 1.99940 -6.15243 3 Si 1 S Val( 3S) 0.93761 -0.27604 4 Si 1 S Ryd( 4S) 0.00212 0.33591 5 Si 1 S Ryd( 5S) 0.00002 2.77318 6 Si 1 px Cor( 2p) 1.99986 -3.67661 7 Si 1 px Val( 3p) 0.66282 0.03889 8 Si 1 px Ryd( 4p) 0.01011 0.23751 9 Si 1 py Cor( 2p) 1.99977 -3.67039 10 Si 1 py Val( 3p) 0.42682 0.06110 11 Si 1 py Ryd( 4p) 0.00339 0.28395 12 Si 1 pz Cor( 2p) 1.99956 -3.68666 13 Si 1 pz Val( 3p) 0.43863 -0.10668 14 Si 1 pz Ryd( 4p) 0.00432 0.21227 15 Si 1 dxy Ryd( 3d) 0.02665 1.08791 16 Si 1 dxz Ryd( 3d) 0.00000 0.60428 17 Si 1 dyz Ryd( 3d) 0.00867 0.76948 18 Si 1 dx2y2 Ryd( 3d) 0.00638 1.10516 19 Si 1 dz2 Ryd( 3d) 0.00144 0.83071 20 H 2 S Val( 1S) 1.23335 -0.19976 21 H 2 S Ryd( 2S) 0.00054 0.79834 22 H 2 px Ryd( 2p) 0.00135 2.38219 23 H 2 py Ryd( 2p) 0.00039 2.21597 24 H 2 pz Ryd( 2p) 0.00000 2.02685 25 H 3 S Val( 1S) 1.23335 -0.19976 26 H 3 S Ryd( 2S) 0.00054 0.79834 27 H 3 px Ryd( 2p) 0.00135 2.38218 28 H 3 py Ryd( 2p) 0.00039 2.21598 29 H 3 pz Ryd( 2p) 0.00000 2.02685 30 O 4 S Cor( 1S) 1.99995 -18.90092 31 O 4 S Val( 2S) 1.85216 -0.99039 32 O 4 S Ryd( 3S) 0.00182 1.35690 33 O 4 S Ryd( 4S) 0.00000 3.55213 34 O 4 px Val( 2p) 1.85448 -0.25927 35 O 4 px Ryd( 3p) 0.00192 1.04127 36 O 4 py Val( 2p) 1.73374 -0.33613 37 O 4 py Ryd( 3p) 0.00018 1.01003 38 O 4 pz Val( 2p) 1.54549 -0.25168 39 O 4 pz Ryd( 3p) 0.00000 0.95422 40 O 4 dxy Ryd( 3d) 0.00401 1.97484 41 O 4 dxz Ryd( 3d) 0.00000 1.82965 42 O 4 dyz Ryd( 3d) 0.00333 1.95160 43 O 4 dx2y2 Ryd( 3d) 0.00319 2.24431 44 O 4 dz2 Ryd( 3d) 0.00090 1.96117 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.47244 9.99859 2.46588 0.06309 12.52756 H 2 -0.23563 0.00000 1.23335 0.00228 1.23563 H 3 -0.23563 0.00000 1.23335 0.00228 1.23563 O 4 -1.00118 1.99995 6.98587 0.01536 9.00118 ======================================================================= * Total * 0.00000 11.99854 11.91845 0.08301 24.00000 Natural Population -------------------------------------------------------- Core 11.99854 ( 99.9878% of 12) Valence 11.91845 ( 99.3204% of 12) Natural Minimal Basis 23.91699 ( 99.6541% of 24) Natural Rydberg Basis 0.08301 ( 0.3459% 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 23.63895 0.36105 6 5 0 1 2 1 0.05 2(2) 1.90 23.63895 0.36105 6 5 0 1 2 1 0.05 3(1) 1.80 23.76955 0.23045 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99854 ( 99.988% of 12) Valence Lewis 11.77101 ( 98.092% of 12) ================== ============================ Total Lewis 23.76955 ( 99.040% of 24) ----------------------------------------------------- Valence non-Lewis 0.18685 ( 0.779% of 24) Rydberg non-Lewis 0.04360 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.23045 ( 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 0.5619 0.0175 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0248 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 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 0.5619 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0248 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 61.18%) 0.7822* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 77.44%) 0.8800* O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 4. (1.98988) BD ( 2)Si 1 - O 4 ( 19.64%) 0.4431*Si 1 s( 36.89%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6052 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7831 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1159 0.0318 ( 80.36%) 0.8965* O 4 s( 35.14%)p 1.84( 64.62%)d 0.01( 0.24%) 0.0000 -0.5921 0.0281 0.0000 0.0000 0.0000 0.8039 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 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. (1.99986) 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. (1.99977) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99956) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99995) CR ( 1) O 4 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98747) LP ( 1) O 4 s( 64.92%)p 0.54( 35.07%)d 0.00( 0.01%) -0.0001 0.8055 0.0166 0.0000 0.0000 0.0000 0.5922 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0058 12. (1.85834) 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 0.9990 -0.0040 0.0000 0.0000 0.0000 0.0000 -0.0454 0.0000 0.0000 0.0000 0.0000 13. (0.03655) RY*( 1)Si 1 s( 0.00%)p 1.00( 31.69%)d 2.16( 68.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1633 0.5387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 0.0000 0.0000 14. (0.00316) RY*( 2)Si 1 s( 34.87%)p 1.69( 58.98%)d 0.18( 6.15%) 0.0000 0.0000 0.0123 0.5880 -0.0524 0.0000 0.0000 0.0000 0.0000 0.1109 0.7599 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2076 -0.1358 15. (0.00004) RY*( 3)Si 1 s( 0.00%)p 1.00( 33.33%)d 2.00( 66.67%) 16. (0.00004) RY*( 4)Si 1 s( 0.99%)p 0.78( 0.77%)d99.20( 98.24%) 17. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00( 68.59%)d 0.46( 31.41%) 18. (0.00000) RY*( 6)Si 1 s( 99.60%)p 0.00( 0.15%)d 0.00( 0.26%) 19. (0.00000) RY*( 7)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 70.46%)d 0.42( 29.54%) 21. (0.00000) RY*( 9)Si 1 s( 16.07%)p 0.03( 0.44%)d 5.20( 83.50%) 22. (0.00000) RY*(10)Si 1 s( 48.39%)p 0.86( 41.62%)d 0.21( 9.99%) 23. (0.00067) RY*( 1) H 2 s( 78.26%)p 0.28( 21.74%) 0.0114 0.8846 -0.4595 -0.0789 0.0000 24. (0.00014) RY*( 2) H 2 s( 20.84%)p 3.80( 79.16%) -0.0304 0.4555 0.8149 0.3572 0.0000 25. (0.00000) RY*( 3) H 2 s( 1.00%)p98.81( 99.00%) 26. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 27. (0.00067) RY*( 1) H 3 s( 78.26%)p 0.28( 21.74%) 0.0114 0.8846 0.4595 -0.0789 0.0000 28. (0.00014) RY*( 2) H 3 s( 20.85%)p 3.80( 79.15%) -0.0304 0.4555 -0.8148 0.3572 0.0000 29. (0.00000) RY*( 3) H 3 s( 1.00%)p98.82( 99.00%) 30. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 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 0.0173 0.9547 0.0000 0.0000 0.0000 0.0000 0.2970 0.0000 0.0000 0.0000 0.0000 32. (0.00008) RY*( 2) O 4 s( 6.38%)p12.33( 78.68%)d 2.34( 14.94%) 33. (0.00002) RY*( 3) O 4 s( 1.01%)p13.90( 14.07%)d83.87( 84.91%) 34. (0.00000) RY*( 4) O 4 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 35. (0.00000) RY*( 5) O 4 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*( 6) O 4 s( 0.00%)p 1.00( 9.02%)d10.08( 90.98%) 37. (0.00000) RY*( 7) O 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8) O 4 s( 0.00%)p 1.00( 0.22%)d99.99( 99.78%) 39. (0.00000) RY*( 9) O 4 s( 91.45%)p 0.08( 7.50%)d 0.01( 1.05%) 40. (0.00000) RY*(10) O 4 s( 1.14%)p 0.00( 0.00%)d86.37( 98.85%) 41. (0.07981) 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 0.5619 0.0175 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0248 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 42. (0.07981) 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 0.5619 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0248 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 ( 38.82%) -0.6230* H 3 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9855 0.0978 0.0000 0.0000 0.1385 0.0000 0.0000 ( 22.56%) -0.4750* O 4 s( 0.00%)p 1.00( 99.78%)d 0.00( 0.22%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 44. (0.02682) BD*( 2)Si 1 - O 4 ( 80.36%) 0.8965*Si 1 s( 36.89%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6052 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7831 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1159 0.0318 ( 19.64%) -0.4431* O 4 s( 35.14%)p 1.84( 64.62%)d 0.01( 0.24%) 0.0000 -0.5921 0.0281 0.0000 0.0000 0.0000 0.8039 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 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 90.0 214.1 90.0 211.9 2.3 -- -- -- 2. BD ( 1)Si 1 - H 3 90.0 325.9 90.0 328.1 2.3 -- -- -- 3. BD ( 1)Si 1 - O 4 90.0 90.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 4 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 4 -- -- 90.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 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 6.43 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 6.43 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 8. CR ( 4)Si 1 / 44. BD*( 2)Si 1 - O 4 0.70 3.95 0.047 9. CR ( 5)Si 1 / 43. BD*( 1)Si 1 - O 4 0.91 3.66 0.051 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 8.85 1.07 0.089 12. LP ( 2) O 4 / 20. RY*( 8)Si 1 2.48 0.72 0.039 12. LP ( 2) O 4 / 36. RY*( 6) O 4 0.61 2.13 0.033 12. LP ( 2) O 4 / 41. BD*( 1)Si 1 - H 2 12.29 0.49 0.070 12. LP ( 2) O 4 / 42. BD*( 1)Si 1 - H 3 12.29 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 -0.46929 44(g),42(g),31(v),13(g) 2. BD ( 1)Si 1 - H 3 1.96766 -0.46929 44(g),41(g),31(v),13(g) 3. BD ( 1)Si 1 - O 4 2.00000 -0.31948 4. BD ( 2)Si 1 - O 4 1.98988 -0.84075 41(g),42(g),14(g) 5. CR ( 1)Si 1 2.00000 -65.24794 6. CR ( 2)Si 1 1.99940 -6.15238 44(g) 7. CR ( 3)Si 1 1.99986 -3.67661 8. CR ( 4)Si 1 1.99977 -3.67039 44(g) 9. CR ( 5)Si 1 1.99956 -3.68666 43(g) 10. CR ( 1) O 4 1.99995 -18.90125 14(v) 11. LP ( 1) O 4 1.98747 -0.71498 14(v),42(v),41(v) 12. LP ( 2) O 4 1.85834 -0.26046 41(v),42(v),13(v),20(v) 36(g) 13. RY*( 1)Si 1 0.03655 0.81055 14. RY*( 2)Si 1 0.00316 0.39398 15. RY*( 3)Si 1 0.00004 0.58788 16. RY*( 4)Si 1 0.00004 1.01942 17. RY*( 5)Si 1 0.00000 0.38327 18. RY*( 6)Si 1 0.00000 2.72223 19. RY*( 7)Si 1 0.00000 0.60428 20. RY*( 8)Si 1 0.00000 0.46218 21. RY*( 9)Si 1 0.00000 0.74753 22. RY*( 10)Si 1 0.00000 0.35743 23. RY*( 1) H 2 0.00067 1.18839 24. RY*( 2) H 2 0.00014 2.12152 25. RY*( 3) H 2 0.00000 2.08421 26. RY*( 4) H 2 0.00000 2.02685 27. RY*( 1) H 3 0.00067 1.18839 28. RY*( 2) H 3 0.00014 2.12151 29. RY*( 3) H 3 0.00000 2.08420 30. RY*( 4) H 3 0.00000 2.02685 31. RY*( 1) O 4 0.00208 1.14747 32. RY*( 2) O 4 0.00008 1.13432 33. RY*( 3) O 4 0.00002 2.27198 34. RY*( 4) O 4 0.00000 3.55850 35. RY*( 5) O 4 0.00000 0.95424 36. RY*( 6) O 4 0.00000 1.86984 37. RY*( 7) O 4 0.00000 1.82965 38. RY*( 8) O 4 0.00000 1.95312 39. RY*( 9) O 4 0.00000 1.30050 40. RY*( 10) O 4 0.00000 1.86142 41. BD*( 1)Si 1 - H 2 0.07981 0.22904 42. BD*( 1)Si 1 - H 3 0.07981 0.22904 43. BD*( 1)Si 1 - O 4 0.00040 -0.02983 44. BD*( 2)Si 1 - O 4 0.02682 0.27802 ------------------------------- Total Lewis 23.76955 ( 99.0398%) Valence non-Lewis 0.18685 ( 0.7785%) Rydberg non-Lewis 0.04360 ( 0.1817%) ------------------------------- 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 --- -15.0847 -15.0395 -0.0008 0.0034 0.0040 13.8727 Low frequencies --- 698.5432 712.2310 1037.8836 Diagonal vibrational polarizability: 4.2343600 2.8285030 3.2319327 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 A" A' A' Frequencies -- 698.5432 712.2310 1037.8836 Red. masses -- 1.2084 1.2623 1.0728 Frc consts -- 0.3474 0.3773 0.6809 IR Inten -- 58.6024 61.1832 55.4991 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.08 0.07 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 -0.70 -0.34 0.62 0.00 -0.39 0.59 0.00 3 1 0.00 0.00 -0.70 -0.34 -0.62 0.00 0.39 0.59 0.00 4 8 0.00 0.00 -0.05 -0.09 0.00 0.00 0.00 -0.07 0.00 4 5 6 A' A' A' Frequencies -- 1220.0582 2230.7167 2247.8129 Red. masses -- 10.4352 1.0333 1.0568 Frc consts -- 9.1519 3.0295 3.1460 IR Inten -- 64.8053 49.9970 185.6028 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.37 0.00 0.00 -0.03 0.00 -0.04 0.00 0.00 2 1 0.44 -0.21 0.00 0.59 0.39 0.00 0.59 0.39 0.00 3 1 -0.44 -0.21 0.00 -0.59 0.39 0.00 0.59 -0.39 0.00 4 8 0.00 -0.62 0.00 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 -- 10.89740 98.55584 109.45324 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.94811 0.87883 0.79133 Rotational constants (GHZ): 165.61202 18.31187 16.48870 Zero-point vibrational energy 48731.3 (Joules/Mol) 11.64707 (Kcal/Mol) Vibrational temperatures: 1005.05 1024.74 1493.28 1755.39 3209.50 (Kelvin) 3234.10 Zero-point correction= 0.018561 (Hartree/Particle) Thermal correction to Energy= 0.021662 Thermal correction to Enthalpy= 0.022606 Thermal correction to Gibbs Free Energy= -0.004725 Sum of electronic and zero-point Energies= -365.881453 Sum of electronic and thermal Energies= -365.878352 Sum of electronic and thermal Enthalpies= -365.877408 Sum of electronic and thermal Free Energies= -365.904739 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.593 8.139 57.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.403 Rotational 0.889 2.981 19.403 Vibrational 11.816 2.177 0.719 Q Log10(Q) Ln(Q) Total Bot 0.149122D+03 2.173541 5.004763 Total V=0 0.513918D+11 10.710894 24.662744 Vib (Bot) 0.313446D-08 -8.503837 -19.580809 Vib (V=0) 0.108023D+01 0.033516 0.077172 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122579D+08 7.088415 16.321678 Rotational 0.388118D+04 3.588963 8.263894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000858 -0.000191224 0.000000000 2 1 -0.000028629 -0.000040326 0.000000000 3 1 0.000028011 -0.000039713 0.000000000 4 8 -0.000000239 0.000271263 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271263 RMS 0.000097877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000271262 RMS 0.000110987 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 0.00099 0.18456 R3 0.00402 0.00402 0.57245 A1 0.00345 0.00345 -0.01060 0.07091 A2 -0.00132 -0.00213 0.00530 -0.03545 0.07743 A3 -0.00213 -0.00132 0.00530 -0.03545 -0.04197 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.07743 D1 0.00000 0.04164 ITU= 0 Eigenvalues --- 0.04164 0.10553 0.11939 0.18358 0.18595 Eigenvalues --- 0.57289 Angle between quadratic step and forces= 43.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057497 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80910 0.00000 0.00000 0.00001 0.00001 2.80911 R2 2.80910 0.00000 0.00000 0.00001 0.00001 2.80911 R3 2.89405 0.00027 0.00000 0.00045 0.00045 2.89450 A1 1.95009 -0.00009 0.00000 -0.00082 -0.00082 1.94927 A2 2.16654 0.00005 0.00000 0.00042 0.00042 2.16696 A3 2.16656 0.00004 0.00000 0.00040 0.00040 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-1.175340D-07 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) 1.5315 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 111.7318 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 124.1335 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.1347 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|6-31G(d,p)|H2O1Si1|TSA116|2 2-Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|Si,-0.0010685485,-0.449704332 7,0.|H,1.2275325611,-1.2865174812,0.|H,-1.2333112971,-1.2811458464,0.| O,0.0022898945,1.0817553203,0.||Version=EM64W-G09RevD.01|State=1-A'|HF =-365.9000139|RMSD=1.311e-010|RMSF=9.788e-005|ZeroPoint=0.0185608|Ther mal=0.0216621|Dipole=-0.0029697,-1.3511843,0.|DipoleDeriv=1.286692,-0. 0005263,0.,-0.0005267,1.0482187,0.,0.,0.,0.8485193,-0.2956626,0.007980 8,0.,0.058642,-0.2411316,0.,0.,0.,-0.123537,-0.295954,-0.0077387,0.,-0 .0584019,-0.240842,0.,0.,0.,-0.1235358,-0.6950755,0.0002842,0.,0.00028 67,-0.566245,0.,0.,0.,-0.6014464|Polar=23.285743,0.0106453,28.100366,0 .,0.,16.819178|PG=CS [SG(H2O1Si1)]|NImag=0||0.32095807,0.00085427,0.71 013532,0.,0.,0.07342018,-0.13796672,0.06603045,0.,0.13644132,0.0661770 7,-0.07606966,0.,-0.07233154,0.07590102,0.,0.,-0.02378261,0.,0.,0.0076 9674,-0.13854304,-0.06575743,0.,-0.00651437,-0.00612549,0.,0.13707204, -0.06590440,-0.07549371,0.,0.00618512,0.00713510,0.,0.07206440,0.07527 007,0.,0.,-0.02378240,0.,0.,0.00768942,0.,0.,0.00769677,-0.04444830,-0 .00112729,0.,0.00803977,0.01227997,0.,0.00798538,-0.01234511,0.,0.0284 2315,-0.00112693,-0.55857194,0.,0.00011598,-0.00696646,0.,-0.00018148, -0.00691146,0.,0.00119244,0.57244987,0.,0.,-0.02585517,0.,0.,0.0083964 5,0.,0.,0.00839621,0.,0.,0.00906251||-0.00000086,0.00019122,0.,0.00002 863,0.00004033,0.,-0.00002801,0.00003971,0.,0.00000024,-0.00027126,0.| ||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 11:01:56 2018.