Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4820. 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-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xx516\Desktop\1styearlab\H2SiO_Opt.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 H 1.26992 -1.2159 0. H -1.27472 -1.2075 0. O 0.00055 1.13495 0. Si 0.00003 -0.47545 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.47 estimate D2E/DX2 ! ! R2 R(2,4) 1.47 estimate D2E/DX2 ! ! R3 R(3,4) 1.6104 estimate D2E/DX2 ! ! A1 A(1,4,2) 119.8865 estimate D2E/DX2 ! ! A2 A(1,4,3) 120.2269 estimate D2E/DX2 ! ! A3 A(2,4,3) 119.8865 estimate D2E/DX2 ! ! D1 D(1,4,3,2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.269920 -1.215898 0.000000 2 1 0 -1.274724 -1.207505 0.000000 3 8 0 0.000554 1.134955 0.000000 4 14 0 0.000026 -0.475445 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.544658 0.000000 3 O 2.671666 2.667105 0.000000 4 Si 1.470000 1.470000 1.610400 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 1 0 -1.270318 -1.215482 0.000000 2 1 0 1.274328 -1.207923 0.000000 3 8 0 -0.000182 1.134955 0.000000 4 14 0 -0.000182 -0.475445 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.8837908 16.9814036 15.3035300 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 50.2625375436 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= 1.31D-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=1385229. 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) = -365.893196421 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0051 ********************************************************************** 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 -- -66.18329 -19.12384 -5.33238 -3.69546 -3.68845 Alpha occ. eigenvalues -- -3.68790 -0.90219 -0.53431 -0.40663 -0.34446 Alpha occ. eigenvalues -- -0.30144 -0.27252 Alpha virt. eigenvalues -- -0.08487 0.00509 0.03342 0.14291 0.14356 Alpha virt. eigenvalues -- 0.21284 0.23208 0.34512 0.53291 0.59608 Alpha virt. eigenvalues -- 0.63666 0.63902 0.81065 0.96253 1.01355 Alpha virt. eigenvalues -- 1.01423 1.09028 1.14174 1.22571 1.83863 Alpha virt. eigenvalues -- 1.84601 1.88397 1.99211 2.06652 2.08772 Alpha virt. eigenvalues -- 2.16673 2.18741 2.51214 2.71175 2.74829 Alpha virt. eigenvalues -- 2.97430 3.59598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.18329 -19.12384 -5.33238 -3.69546 -3.68845 1 1 H 1S 0.00013 0.00005 -0.00060 0.00000 0.00043 2 2S 0.00000 0.00008 0.00025 0.00000 0.00179 3 3PX -0.00016 0.00002 0.00040 0.00000 -0.00054 4 3PY -0.00008 0.00008 0.00021 0.00000 -0.00011 5 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 6 2 H 1S 0.00013 0.00005 -0.00060 0.00000 -0.00044 7 2S 0.00000 0.00008 0.00025 0.00000 -0.00179 8 3PX 0.00016 -0.00002 -0.00040 0.00000 -0.00054 9 3PY -0.00008 0.00008 0.00021 0.00000 0.00013 10 3PZ 0.00000 0.00000 0.00000 -0.00035 0.00000 11 3 O 1S 0.00001 0.99293 -0.00025 0.00000 0.00001 12 2S -0.00010 0.02604 0.00054 0.00000 -0.00001 13 2PX 0.00000 0.00000 0.00000 0.00000 0.00043 14 2PY 0.00021 -0.00077 -0.00108 0.00000 0.00003 15 2PZ 0.00000 0.00000 0.00000 0.00020 0.00000 16 3S 0.00074 0.00961 -0.00275 0.00000 0.00002 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.00112 18 3PY -0.00074 0.00012 0.00272 0.00000 -0.00003 19 3PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 20 4XX 0.00004 -0.00763 -0.00014 0.00000 0.00001 21 4YY -0.00009 -0.00770 0.00096 0.00000 -0.00002 22 4ZZ 0.00004 -0.00765 -0.00013 0.00000 0.00001 23 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ 0.00000 0.00000 0.00000 0.00007 0.00000 26 4 Si 1S 0.99659 0.00002 -0.26806 0.00000 0.00001 27 2S 0.01288 -0.00011 1.02363 0.00000 -0.00003 28 2PX 0.00000 0.00000 -0.00003 0.00000 0.99155 29 2PY 0.00004 -0.00005 -0.00547 0.00000 -0.01017 30 2PZ 0.00000 0.00000 0.00000 0.99175 0.00000 31 3S -0.02785 0.00064 0.07800 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.03115 33 3PY -0.00057 0.00029 0.00133 0.00000 -0.00033 34 3PZ 0.00000 0.00000 0.00000 0.03070 0.00000 35 4S 0.00429 -0.00119 -0.01575 0.00000 -0.00001 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00622 37 4PY 0.00000 -0.00092 0.00035 0.00000 0.00009 38 4PZ 0.00000 0.00000 0.00000 -0.00882 0.00000 39 5XX 0.00976 -0.00033 -0.01927 0.00000 0.00000 40 5YY 0.00938 0.00005 -0.01809 0.00000 -0.00002 41 5ZZ 0.00974 -0.00020 -0.01907 0.00000 -0.00001 42 5XY 0.00000 0.00000 0.00000 0.00000 -0.00176 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 -0.00071 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.68790 -0.90219 -0.53431 -0.40663 -0.34446 1 1 H 1S 0.00037 0.01214 0.17989 -0.23680 0.08656 2 2S 0.00019 0.00637 0.13383 -0.24582 0.10316 3 3PX -0.00017 0.00262 0.01179 -0.00783 0.00224 4 3PY -0.00050 0.00229 0.00533 -0.00516 -0.00262 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00036 0.01220 0.17928 0.23701 0.08699 7 2S 0.00012 0.00638 0.13335 0.24570 0.10312 8 3PX 0.00016 -0.00267 -0.01180 -0.00789 -0.00222 9 3PY -0.00050 0.00229 0.00524 0.00511 -0.00264 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 O 1S -0.00107 -0.21612 0.05448 0.00022 -0.06439 12 2S 0.00182 0.48382 -0.12413 -0.00043 0.12290 13 2PX 0.00001 -0.00002 0.00005 0.13877 0.00105 14 2PY -0.00284 -0.10653 -0.10142 -0.00100 0.54156 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 3S -0.00460 0.46135 -0.17057 -0.00108 0.33221 17 3PX -0.00001 -0.00002 0.00001 0.07618 0.00064 18 3PY 0.00336 -0.03771 -0.05769 -0.00045 0.29273 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4XX -0.00044 -0.00713 0.00102 0.00003 -0.00537 21 4YY 0.00264 0.01552 0.01247 0.00011 -0.03448 22 4ZZ -0.00044 -0.00328 0.00055 0.00002 -0.00479 23 4XY 0.00000 0.00001 0.00001 -0.01027 -0.00006 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 Si 1S -0.00150 0.02143 0.05495 0.00007 -0.01500 27 2S 0.00592 -0.10074 -0.25251 -0.00030 0.05909 28 2PX 0.01018 0.00001 0.00005 -0.17561 -0.00050 29 2PY 0.99118 -0.07256 0.07273 -0.00048 0.14786 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00188 0.18213 0.56969 0.00083 -0.22173 32 3PX 0.00032 -0.00004 -0.00015 0.41598 0.00127 33 3PY 0.03316 0.11556 -0.17578 0.00115 -0.36956 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4S 0.00161 0.00151 0.12916 0.00019 0.03578 36 4PX -0.00005 0.00000 -0.00004 0.06194 0.00064 37 4PY -0.00760 -0.01231 -0.03039 -0.00007 -0.00357 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5XX 0.00026 -0.03192 0.01846 0.00026 0.06245 40 5YY 0.00182 0.04137 -0.03086 -0.00033 -0.03991 41 5ZZ 0.00100 -0.02724 -0.03475 -0.00005 0.01685 42 5XY -0.00003 -0.00001 0.00023 -0.06499 0.00012 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.30144 -0.27252 -0.08487 0.00509 0.03342 1 1 H 1S 0.00000 0.09440 0.00000 -0.15780 0.12204 2 2S 0.00000 0.25509 0.00000 -0.65144 0.82240 3 3PX 0.00000 0.00143 0.00000 -0.00076 -0.01007 4 3PY 0.00000 -0.00107 0.00000 0.00709 0.01881 5 3PZ 0.00368 0.00000 0.01487 0.00000 0.00000 6 2 H 1S 0.00000 -0.09471 0.00000 -0.15694 0.12280 7 2S 0.00000 -0.25487 0.00000 -0.64792 0.82617 8 3PX 0.00000 0.00148 0.00000 0.00072 0.00992 9 3PY 0.00000 0.00109 0.00000 0.00699 0.01876 10 3PZ 0.00368 0.00000 0.01483 0.00000 0.00000 11 3 O 1S 0.00000 0.00004 0.00000 0.06204 0.04716 12 2S 0.00000 0.00005 0.00000 -0.07575 -0.01508 13 2PX 0.00000 0.59466 0.00000 0.00143 0.00066 14 2PY 0.00000 -0.00110 0.00000 0.24104 0.06099 15 2PZ 0.53321 0.00000 -0.35350 0.00000 0.00000 16 3S 0.00000 -0.00052 0.00000 -0.62519 -0.61273 17 3PX 0.00000 0.42203 0.00000 0.00136 0.00118 18 3PY 0.00000 -0.00061 0.00000 0.25525 0.08143 19 3PZ 0.37578 0.00000 -0.35553 0.00000 0.00000 20 4XX 0.00000 0.00003 0.00000 0.03346 0.04586 21 4YY 0.00000 0.00008 0.00000 0.02463 0.04001 22 4ZZ 0.00000 0.00005 0.00000 0.03935 0.03829 23 4XY 0.00000 -0.02620 0.00000 -0.00002 -0.00002 24 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 25 4YZ -0.02852 0.00000 0.00777 0.00000 0.00000 26 4 Si 1S 0.00000 -0.00002 0.00000 0.03677 -0.00949 27 2S 0.00000 0.00014 0.00000 -0.17639 0.04303 28 2PX 0.00000 -0.00530 0.00000 0.00057 0.00059 29 2PY 0.00000 -0.00017 0.00000 -0.00182 -0.10293 30 2PZ -0.12386 0.00000 -0.18738 0.00000 0.00000 31 3S 0.00000 -0.00014 0.00000 0.41632 -0.12153 32 3PX 0.00000 0.02438 0.00000 -0.00175 -0.00189 33 3PY 0.00000 0.00052 0.00000 -0.02336 0.33737 34 3PZ 0.31350 0.00000 0.52278 0.00000 0.00000 35 4S 0.00000 -0.00080 0.00000 1.19877 -0.68799 36 4PX 0.00000 0.18847 0.00000 -0.00215 -0.00569 37 4PY 0.00000 0.00053 0.00000 0.34597 1.20977 38 4PZ 0.17663 0.00000 0.52428 0.00000 0.00000 39 5XX 0.00000 -0.00028 0.00000 -0.02712 0.15437 40 5YY 0.00000 0.00036 0.00000 -0.10944 -0.11371 41 5ZZ 0.00000 -0.00006 0.00000 0.15115 -0.03786 42 5XY 0.00000 0.10831 0.00000 -0.00027 0.00040 43 5XZ -0.00003 0.00000 -0.00005 0.00000 0.00000 44 5YZ 0.05874 0.00000 -0.09166 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.14291 0.14356 0.21284 0.23208 0.34512 1 1 H 1S -0.05334 0.10965 0.00358 0.00000 -0.02629 2 2S -0.32867 0.97404 0.53534 0.00000 0.10756 3 3PX -0.02224 0.00793 -0.01301 0.00000 -0.01555 4 3PY -0.00519 -0.01397 -0.02010 0.00000 0.01751 5 3PZ 0.00000 0.00000 0.00000 0.00629 0.00000 6 2 H 1S -0.01231 -0.12100 -0.00368 0.00000 -0.02556 7 2S 0.02522 -1.02736 -0.53592 0.00000 0.10044 8 3PX 0.01816 0.01505 -0.01319 0.00000 0.01535 9 3PY -0.00957 0.01156 0.02006 0.00000 0.01768 10 3PZ 0.00000 0.00000 0.00000 0.00628 0.00000 11 3 O 1S 0.02116 0.00429 0.00018 0.00000 -0.00096 12 2S -0.00132 -0.00047 -0.00021 0.00000 -0.06841 13 2PX 0.04839 -0.27226 -0.13275 0.00000 -0.00068 14 2PY -0.04840 -0.00844 0.00006 0.00000 0.32185 15 2PZ 0.00000 0.00000 0.00000 -0.02406 0.00000 16 3S -0.32821 -0.06547 -0.00230 0.00000 0.26039 17 3PX 0.06118 -0.34484 -0.07998 0.00000 -0.00044 18 3PY 0.08634 0.01632 0.00040 0.00000 0.27335 19 3PZ 0.00000 0.00000 0.00000 0.03329 0.00000 20 4XX 0.02335 0.00456 0.00007 0.00000 -0.03136 21 4YY -0.00245 -0.00014 0.00005 0.00000 0.01301 22 4ZZ 0.02609 0.00512 0.00013 0.00000 -0.03307 23 4XY -0.00062 0.00351 -0.01832 0.00000 -0.00001 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ 0.00000 0.00000 0.00000 -0.01996 0.00000 26 4 Si 1S -0.05754 -0.01018 0.00000 0.00000 0.03437 27 2S 0.05202 0.00892 -0.00014 0.00000 -0.04664 28 2PX 0.00738 -0.04084 -0.30113 0.00000 0.00001 29 2PY -0.12048 -0.02157 -0.00014 0.00000 -0.25438 30 2PZ 0.00000 0.00000 0.00000 -0.27967 0.00000 31 3S -1.63161 -0.28992 -0.00047 0.00000 0.92275 32 3PX -0.01695 0.09301 1.34127 0.00000 0.00012 33 3PY 0.56208 0.10041 0.00068 0.00000 1.20785 34 3PZ 0.00000 0.00000 0.00000 1.25469 0.00000 35 4S 1.95113 0.34986 0.00218 0.00000 -0.83339 36 4PX -0.31267 1.76926 -0.53953 0.00000 0.00403 37 4PY -0.43696 -0.06692 0.00322 0.00000 -1.02976 38 4PZ 0.00000 0.00000 0.00000 -1.25442 0.00000 39 5XX 0.02861 0.00459 -0.00030 0.00000 0.13009 40 5YY 0.06750 0.01212 -0.00005 0.00000 -0.37147 41 5ZZ 0.10063 0.01849 0.00051 0.00000 0.13064 42 5XY -0.01798 0.10096 0.00389 0.00000 0.00027 43 5XZ 0.00000 0.00000 0.00000 -0.00010 0.00000 44 5YZ 0.00000 0.00000 0.00000 -0.01656 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.53291 0.59608 0.63666 0.63902 0.81065 1 1 H 1S 0.00000 0.00000 -0.33129 0.29490 -0.30357 2 2S 0.00000 0.00000 1.23173 -1.25854 0.40556 3 3PX 0.00000 0.00000 -0.02539 0.00459 0.00707 4 3PY 0.00000 0.00000 0.01574 0.02987 -0.03236 5 3PZ -0.07216 -0.04008 0.00000 0.00000 0.00000 6 2 H 1S 0.00000 0.00000 0.32890 0.29586 -0.30799 7 2S 0.00000 0.00000 -1.22414 -1.26453 0.41606 8 3PX 0.00000 0.00000 -0.02545 -0.00487 -0.00660 9 3PY 0.00000 0.00000 -0.01649 0.02979 -0.03197 10 3PZ 0.07230 -0.03975 0.00000 0.00000 0.00000 11 3 O 1S 0.00000 0.00000 0.00012 -0.00088 0.04590 12 2S 0.00000 0.00000 -0.00145 -0.01373 -0.59318 13 2PX 0.00000 0.00000 0.07415 -0.00044 0.00070 14 2PY 0.00000 0.00000 -0.00065 0.00441 -0.04911 15 2PZ -0.00028 -0.35197 0.00000 0.00000 0.00000 16 3S 0.00000 0.00000 -0.00001 0.03193 0.27037 17 3PX 0.00000 0.00000 0.04597 -0.00033 -0.00062 18 3PY 0.00000 0.00000 0.00110 -0.02275 0.99307 19 3PZ -0.00007 -0.00540 0.00000 0.00000 0.00000 20 4XX 0.00000 0.00000 -0.00036 0.02369 -0.15237 21 4YY 0.00000 0.00000 -0.00048 -0.00596 -0.17298 22 4ZZ 0.00000 0.00000 -0.00039 -0.02593 -0.19177 23 4XY 0.00000 0.00000 0.07296 0.00002 -0.00027 24 4XZ 0.03636 -0.00005 0.00000 0.00000 0.00000 25 4YZ -0.00005 -0.07111 0.00000 0.00000 0.00000 26 4 Si 1S 0.00000 0.00000 0.00004 -0.00911 0.02506 27 2S 0.00000 0.00000 -0.00010 0.00362 -0.03172 28 2PX 0.00000 0.00000 0.03678 -0.00003 -0.00029 29 2PY 0.00000 0.00000 0.00000 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0.00000 37 4PY 0.00000 0.00000 0.00659 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.07277 0.00000 39 5XX -0.01604 0.00000 0.00000 0.00000 0.00578 40 5YY -0.00421 0.00000 0.00000 0.00000 -0.00591 41 5ZZ -0.04443 0.00000 0.00000 0.00000 -0.00421 42 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.07879 37 4PY 0.00000 0.00229 38 4PZ 0.00000 0.00000 0.06255 39 5XX 0.00000 0.00000 0.00000 0.01145 40 5YY 0.00000 0.00000 0.00000 -0.00263 0.00935 41 5ZZ 0.00000 0.00000 0.00000 0.00116 -0.00019 42 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 5ZZ 0.00539 42 5XY 0.00000 0.03192 43 5XZ 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00690 Gross orbital populations: 1 1 1 H 1S 0.50559 2 2S 0.56347 3 3PX 0.00437 4 3PY 0.00147 5 3PZ 0.00036 6 2 H 1S 0.50563 7 2S 0.56332 8 3PX 0.00440 9 3PY 0.00144 10 3PZ 0.00036 11 3 O 1S 1.99295 12 2S 0.93458 13 2PX 1.04413 14 2PY 0.92074 15 2PZ 0.81334 16 3S 0.98915 17 3PX 0.71398 18 3PY 0.49128 19 3PZ 0.61111 20 4XX -0.01165 21 4YY 0.01477 22 4ZZ -0.00645 23 4XY 0.00440 24 4XZ 0.00000 25 4YZ 0.00556 26 4 Si 1S 1.99873 27 2S 1.99079 28 2PX 1.98894 29 2PY 1.98892 30 2PZ 1.98575 31 3S 1.09719 32 3PX 0.69026 33 3PY 0.60118 34 3PZ 0.36145 35 4S 0.18253 36 4PX 0.12110 37 4PY 0.01361 38 4PZ 0.19481 39 5XX 0.00676 40 5YY 0.01871 41 5ZZ -0.05504 42 5XY 0.11875 43 5XZ 0.00000 44 5YZ 0.02726 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.822581 -0.036387 -0.020166 0.309231 2 H -0.036387 0.821843 -0.020421 0.310108 3 O -0.020166 -0.020421 8.009467 0.549018 4 Si 0.309231 0.310108 0.549018 12.163342 Mulliken charges: 1 1 H -0.075260 2 H -0.075143 3 O -0.517898 4 Si 0.668302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 3 O -0.517898 4 Si 0.517898 Electronic spatial extent (au): = 112.8653 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0037 Y= -3.8556 Z= 0.0000 Tot= 3.8556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9711 YY= -21.3291 ZZ= -17.1545 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1805 YY= -2.1776 ZZ= 1.9971 XY= 0.0042 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0069 YYY= -0.2651 ZZZ= 0.0000 XYY= -0.0011 XXY= 1.0268 XXZ= 0.0000 XZZ= -0.0026 YZZ= 0.2517 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.7764 YYYY= -100.0669 ZZZZ= -20.0194 XXXY= -0.0067 XXXZ= 0.0000 YYYX= -0.0032 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.9649 XXZZ= -10.5389 YYZZ= -19.2595 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0034 N-N= 5.026253754356D+01 E-N=-9.700102952064D+02 KE= 3.640518614630D+02 Symmetry A' KE= 3.360638453696D+02 Symmetry A" KE= 2.798801609339D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.183289 92.107352 2 O -19.123840 29.035847 3 O -5.332375 13.115954 4 O -3.695461 12.152399 5 O -3.688448 12.149121 6 O -3.687902 12.141299 7 O -0.902191 2.822164 8 O -0.534313 1.369062 9 O -0.406626 0.952043 10 O -0.344462 2.295505 11 O -0.301437 1.841609 12 O -0.272521 2.043574 13 V -0.084870 1.406176 14 V 0.005089 1.325253 15 V 0.033418 0.717662 16 V 0.142911 1.205719 17 V 0.143560 0.826715 18 V 0.212844 1.811165 19 V 0.232083 1.490730 20 V 0.345119 2.208914 21 V 0.532911 1.545075 22 V 0.596082 1.979288 23 V 0.636658 1.537362 24 V 0.639020 1.517445 25 V 0.810653 2.341098 26 V 0.962527 2.611064 27 V 1.013554 3.340295 28 V 1.014232 3.301419 29 V 1.090276 3.653713 30 V 1.141739 2.794827 31 V 1.225712 2.148944 32 V 1.838629 2.800926 33 V 1.846013 2.815059 34 V 1.883972 2.828273 35 V 1.992107 3.068106 36 V 2.066516 2.965999 37 V 2.087718 2.939926 38 V 2.166729 3.081678 39 V 2.187413 3.216719 40 V 2.512143 4.356417 41 V 2.711748 4.347838 42 V 2.748294 3.940703 43 V 2.974302 7.821417 44 V 3.595977 9.773447 Total kinetic energy from orbitals= 3.640518614630D+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 ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.21607 -0.20241 2 H 1 S Ryd( 2S) 0.00053 0.79086 3 H 1 px Ryd( 2p) 0.00151 2.40877 4 H 1 py Ryd( 2p) 0.00025 2.18837 5 H 1 pz Ryd( 2p) 0.00000 2.02195 6 H 2 S Val( 1S) 1.21614 -0.20212 7 H 2 S Ryd( 2S) 0.00053 0.79113 8 H 2 px Ryd( 2p) 0.00152 2.41149 9 H 2 py Ryd( 2p) 0.00024 2.18662 10 H 2 pz Ryd( 2p) 0.00000 2.02231 11 O 3 S Cor( 1S) 1.99996 -18.92607 12 O 3 S Val( 2S) 1.87338 -0.96770 13 O 3 S Ryd( 3S) 0.00151 1.32241 14 O 3 S Ryd( 4S) 0.00000 3.54631 15 O 3 px Val( 2p) 1.87596 -0.24947 16 O 3 px Ryd( 3p) 0.00167 1.04630 17 O 3 py Val( 2p) 1.68873 -0.30782 18 O 3 py Ryd( 3p) 0.00018 1.02108 19 O 3 pz Val( 2p) 1.51394 -0.23946 20 O 3 pz Ryd( 3p) 0.00000 0.95728 21 O 3 dxy Ryd( 3d) 0.00307 1.95085 22 O 3 dxz Ryd( 3d) 0.00000 1.84063 23 O 3 dyz Ryd( 3d) 0.00259 1.92927 24 O 3 dx2y2 Ryd( 3d) 0.00253 2.23153 25 O 3 dz2 Ryd( 3d) 0.00069 1.96387 26 Si 4 S Cor( 1S) 2.00000 -65.30081 27 Si 4 S Cor( 2S) 1.99932 -6.12139 28 Si 4 S Val( 3S) 0.97464 -0.28823 29 Si 4 S Ryd( 4S) 0.00154 0.28856 30 Si 4 S Ryd( 5S) 0.00002 2.81206 31 Si 4 px Cor( 2p) 1.99979 -3.68278 32 Si 4 px Val( 3p) 0.66718 0.04894 33 Si 4 px Ryd( 4p) 0.01339 0.23809 34 Si 4 py Cor( 2p) 1.99987 -3.67926 35 Si 4 py Val( 3p) 0.42450 0.02861 36 Si 4 py Ryd( 4p) 0.00292 0.27253 37 Si 4 pz Cor( 2p) 1.99958 -3.69334 38 Si 4 pz Val( 3p) 0.47089 -0.11570 39 Si 4 pz Ryd( 4p) 0.00609 0.21311 40 Si 4 dxy Ryd( 3d) 0.02425 1.03074 41 Si 4 dxz Ryd( 3d) 0.00000 0.60447 42 Si 4 dyz Ryd( 3d) 0.00691 0.73732 43 Si 4 dx2y2 Ryd( 3d) 0.00668 1.08759 44 Si 4 dz2 Ryd( 3d) 0.00142 0.81571 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.21836 0.00000 1.21607 0.00230 1.21836 H 2 -0.21844 0.00000 1.21614 0.00230 1.21844 O 3 -0.96422 1.99996 6.95202 0.01224 8.96422 Si 4 1.40102 9.99855 2.53722 0.06321 12.59898 ======================================================================= * Total * 0.00000 11.99851 11.92145 0.08004 24.00000 Natural Population -------------------------------------------------------- Core 11.99851 ( 99.9876% of 12) Valence 11.92145 ( 99.3454% of 12) Natural Minimal Basis 23.91996 ( 99.6665% of 24) Natural Rydberg Basis 0.08004 ( 0.3335% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.22) H 2 1S( 1.22) O 3 [core]2S( 1.87)2p( 5.08)3d( 0.01) Si 4 [core]3S( 0.97)3p( 1.56)3d( 0.04)4p( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.65142 0.34858 6 5 0 1 2 1 0.05 2(2) 1.90 23.65142 0.34858 6 5 0 1 2 1 0.05 3(1) 1.80 23.78943 0.21057 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99851 ( 99.988% of 12) Valence Lewis 11.79092 ( 98.258% of 12) ================== ============================ Total Lewis 23.78943 ( 99.123% of 24) ----------------------------------------------------- Valence non-Lewis 0.16981 ( 0.708% of 24) Rydberg non-Lewis 0.04075 ( 0.170% of 24) ================== ============================ Total non-Lewis 0.21057 ( 0.877% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96708) BD ( 1) H 1 -Si 4 ( 60.50%) 0.7778* H 1 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 0.0306 0.0143 0.0000 ( 39.50%) 0.6285*Si 4 s( 32.36%)p 2.05( 66.41%)d 0.04( 1.24%) 0.0000 0.0000 0.5686 0.0152 0.0012 0.0000 -0.6965 0.0614 0.0000 -0.4178 0.0257 0.0000 0.0000 0.0000 0.0994 0.0000 0.0000 0.0461 -0.0197 2. (1.96721) BD ( 1) H 2 -Si 4 ( 60.51%) 0.7779* H 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0029 -0.0307 0.0141 0.0000 ( 39.49%) 0.6284*Si 4 s( 32.38%)p 2.05( 66.38%)d 0.04( 1.24%) 0.0000 0.0000 0.5688 0.0154 0.0012 0.0000 0.6984 -0.0615 0.0000 -0.4143 0.0251 0.0000 0.0000 0.0000 -0.0990 0.0000 0.0000 0.0469 -0.0198 3. (1.99999) BD ( 1) O 3 -Si 4 ( 75.82%) 0.8708* O 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.0001 0.0000 0.0000 -0.0413 0.0000 0.0000 ( 24.18%) 0.4917*Si 4 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9865 0.1122 0.0000 -0.0001 0.1194 0.0000 0.0000 4. (1.98746) BD ( 2) O 3 -Si 4 ( 79.01%) 0.8888* O 3 s( 28.14%)p 2.55( 71.67%)d 0.01( 0.20%) 0.0000 -0.5297 0.0272 0.0000 0.0024 0.0000 0.8466 -0.0018 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0393 0.0203 ( 20.99%) 0.4582*Si 4 s( 35.33%)p 1.79( 63.37%)d 0.04( 1.30%) 0.0000 -0.0001 -0.5928 0.0430 0.0039 0.0000 0.0021 0.0003 0.0000 -0.7939 0.0591 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.1113 0.0255 5. (1.99996) CR ( 1) O 3 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1)Si 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 0.0000 0.0000 0.0000 0.0000 7. (1.99932) CR ( 2)Si 4 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 8. (1.99979) CR ( 3)Si 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99987) CR ( 4)Si 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99958) CR ( 5)Si 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99026) LP ( 1) O 3 s( 71.91%)p 0.39( 28.08%)d 0.00( 0.00%) -0.0001 0.8479 0.0133 0.0000 -0.0018 0.0000 0.5299 0.0081 0.0000 0.0000 0.0001 0.0000 0.0000 0.0044 0.0044 12. (1.87892) LP ( 2) O 3 s( 0.00%)p 1.00( 99.84%)d 0.00( 0.16%) 0.0000 0.0028 -0.0001 0.0000 0.9992 -0.0034 -0.0011 0.0000 0.0000 0.0000 -0.0395 0.0000 0.0000 -0.0001 0.0000 13. (0.00065) RY*( 1) H 1 s( 79.88%)p 0.25( 20.12%) 0.0106 0.8937 -0.4472 0.0343 0.0000 14. (0.00013) RY*( 2) H 1 s( 18.77%)p 4.33( 81.23%) -0.0310 0.4321 0.8783 0.2020 0.0000 15. (0.00001) RY*( 3) H 1 s( 1.46%)p67.47( 98.54%) 16. (0.00000) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 17. (0.00065) RY*( 1) H 2 s( 79.89%)p 0.25( 20.11%) 0.0105 0.8938 0.4465 0.0414 0.0000 18. (0.00013) RY*( 2) H 2 s( 18.73%)p 4.34( 81.27%) -0.0310 0.4317 -0.8811 0.1904 0.0000 19. (0.00001) RY*( 3) H 2 s( 1.48%)p66.35( 98.52%) 20. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00178) RY*( 1) O 3 s( 0.00%)p 1.00( 92.52%)d 0.08( 7.48%) 0.0000 0.0000 0.0030 0.0009 -0.0141 -0.9618 0.0000 0.0014 0.0000 0.0000 -0.2734 0.0000 0.0000 -0.0017 -0.0007 22. (0.00005) RY*( 2) O 3 s( 10.82%)p 7.89( 85.39%)d 0.35( 3.79%) 23. (0.00001) RY*( 3) O 3 s( 89.13%)p 0.11( 10.22%)d 0.01( 0.65%) 24. (0.00002) RY*( 4) O 3 s( 0.21%)p19.43( 4.08%)d99.99( 95.71%) 25. (0.00000) RY*( 5) O 3 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 6) O 3 s( 0.00%)p 1.00( 7.63%)d12.10( 92.37%) 27. (0.00000) RY*( 7) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 29. (0.00000) RY*( 9) O 3 s( 99.79%)p 0.00( 0.09%)d 0.00( 0.12%) 30. (0.00000) RY*(10) O 3 s( 0.00%)p 1.00( 0.47%)d99.99( 99.53%) 31. (0.03508) RY*( 1)Si 4 s( 0.00%)p 1.00( 40.28%)d 1.48( 59.71%) 0.0000 0.0000 -0.0002 0.0023 0.0004 0.0000 -0.1639 -0.6132 0.0000 -0.0007 -0.0017 0.0000 0.0000 0.0000 -0.7727 0.0000 0.0000 0.0020 0.0003 32. (0.00216) RY*( 2)Si 4 s( 35.63%)p 1.59( 56.63%)d 0.22( 7.73%) 0.0000 0.0000 0.0046 0.5938 -0.0612 0.0000 -0.0001 0.0008 0.0000 0.1046 0.7453 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.1935 -0.1998 33. (0.00004) RY*( 3)Si 4 s( 0.00%)p 1.00( 42.41%)d 1.36( 57.59%) 34. (0.00003) RY*( 4)Si 4 s( 0.48%)p 3.89( 1.87%)d99.99( 97.65%) 35. (0.00000) RY*( 5)Si 4 s( 0.00%)p 1.00( 59.01%)d 0.69( 40.99%) 36. (0.00000) RY*( 6)Si 4 s( 99.50%)p 0.00( 0.16%)d 0.00( 0.34%) 37. (0.00000) RY*( 7)Si 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8)Si 4 s( 0.00%)p 1.00( 61.68%)d 0.62( 38.32%) 39. (0.00000) RY*( 9)Si 4 s( 18.26%)p 0.03( 0.62%)d 4.44( 81.12%) 40. (0.00000) RY*(10)Si 4 s( 46.07%)p 0.92( 42.60%)d 0.25( 11.33%) 41. (0.06939) BD*( 1) H 1 -Si 4 ( 39.50%) 0.6285* H 1 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0029 -0.0306 -0.0143 0.0000 ( 60.50%) -0.7778*Si 4 s( 32.36%)p 2.05( 66.41%)d 0.04( 1.24%) 0.0000 0.0000 -0.5686 -0.0152 -0.0012 0.0000 0.6965 -0.0614 0.0000 0.4178 -0.0257 0.0000 0.0000 0.0000 -0.0994 0.0000 0.0000 -0.0461 0.0197 42. (0.06913) BD*( 1) H 2 -Si 4 ( 39.49%) 0.6284* H 2 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0029 0.0307 -0.0141 0.0000 ( 60.51%) -0.7779*Si 4 s( 32.38%)p 2.05( 66.38%)d 0.04( 1.24%) 0.0000 0.0000 -0.5688 -0.0154 -0.0012 0.0000 -0.6984 0.0615 0.0000 0.4143 -0.0251 0.0000 0.0000 0.0000 0.0990 0.0000 0.0000 -0.0469 0.0198 43. (0.00039) BD*( 1) O 3 -Si 4 ( 24.18%) 0.4917* O 3 s( 0.00%)p 1.00( 99.83%)d 0.00( 0.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9991 -0.0001 0.0000 0.0000 0.0413 0.0000 0.0000 ( 75.82%) -0.8708*Si 4 s( 0.00%)p 1.00( 98.57%)d 0.01( 1.43%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9865 -0.1122 0.0000 0.0001 -0.1194 0.0000 0.0000 44. (0.03091) BD*( 2) O 3 -Si 4 ( 20.99%) 0.4582* O 3 s( 28.14%)p 2.55( 71.67%)d 0.01( 0.20%) 0.0000 0.5297 -0.0272 0.0000 -0.0024 0.0000 -0.8466 0.0018 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0393 -0.0203 ( 79.01%) -0.8888*Si 4 s( 35.33%)p 1.79( 63.37%)d 0.04( 1.30%) 0.0000 0.0001 0.5928 -0.0430 -0.0039 0.0000 -0.0021 -0.0003 0.0000 0.7939 -0.0591 0.0000 0.0000 0.0000 -0.0005 0.0000 0.0000 -0.1113 -0.0255 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) H 1 -Si 4 90.0 30.2 -- -- -- 90.0 211.7 1.5 2. BD ( 1) H 2 -Si 4 90.0 150.1 -- -- -- 90.0 328.6 1.5 3. BD ( 1) O 3 -Si 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 3 -- -- 90.0 90.2 -- -- -- -- 12. LP ( 2) O 3 -- -- 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) H 1 -Si 4 / 21. RY*( 1) O 3 0.86 1.62 0.033 1. BD ( 1) H 1 -Si 4 / 31. RY*( 1)Si 4 0.55 1.18 0.023 1. BD ( 1) H 1 -Si 4 / 42. BD*( 1) H 2 -Si 4 6.46 0.71 0.061 1. BD ( 1) H 1 -Si 4 / 44. BD*( 2) O 3 -Si 4 8.55 0.71 0.069 2. BD ( 1) H 2 -Si 4 / 21. RY*( 1) O 3 0.86 1.62 0.033 2. BD ( 1) H 2 -Si 4 / 31. RY*( 1)Si 4 0.56 1.18 0.023 2. BD ( 1) H 2 -Si 4 / 41. BD*( 1) H 1 -Si 4 6.43 0.71 0.061 2. BD ( 1) H 2 -Si 4 / 44. BD*( 2) O 3 -Si 4 8.46 0.71 0.069 4. BD ( 2) O 3 -Si 4 / 41. BD*( 1) H 1 -Si 4 1.80 0.97 0.038 4. BD ( 2) O 3 -Si 4 / 42. BD*( 1) H 2 -Si 4 1.82 0.97 0.038 5. CR ( 1) O 3 / 32. RY*( 2)Si 4 0.66 19.32 0.101 7. CR ( 2)Si 4 / 44. BD*( 2) O 3 -Si 4 2.99 6.35 0.124 10. CR ( 5)Si 4 / 43. BD*( 1) O 3 -Si 4 0.87 3.64 0.050 11. LP ( 1) O 3 / 32. RY*( 2)Si 4 1.43 1.14 0.036 12. LP ( 2) O 3 / 31. RY*( 1)Si 4 7.60 0.95 0.077 12. LP ( 2) O 3 / 38. RY*( 8)Si 4 1.81 0.77 0.034 12. LP ( 2) O 3 / 41. BD*( 1) H 1 -Si 4 10.35 0.48 0.064 12. LP ( 2) O 3 / 42. BD*( 1) H 2 -Si 4 10.34 0.48 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1) H 1 -Si 4 1.96708 -0.48019 44(g),42(g),21(v),31(g) 2. BD ( 1) H 2 -Si 4 1.96721 -0.47991 44(g),41(g),21(v),31(g) 3. BD ( 1) O 3 -Si 4 1.99999 -0.30277 4. BD ( 2) O 3 -Si 4 1.98746 -0.74081 42(g),41(g) 5. CR ( 1) O 3 1.99996 -18.92632 32(v) 6. CR ( 1)Si 4 2.00000 -65.30081 7. CR ( 2)Si 4 1.99932 -6.12134 44(g) 8. CR ( 3)Si 4 1.99979 -3.68278 9. CR ( 4)Si 4 1.99987 -3.67926 10. CR ( 5)Si 4 1.99958 -3.69334 43(g) 11. LP ( 1) O 3 1.99026 -0.74878 32(v) 12. LP ( 2) O 3 1.87892 -0.25038 41(v),42(v),31(v),38(v) 13. RY*( 1) H 1 0.00065 1.13256 14. RY*( 2) H 1 0.00013 2.14205 15. RY*( 3) H 1 0.00001 2.11104 16. RY*( 4) H 1 0.00000 2.02195 17. RY*( 1) H 2 0.00065 1.13153 18. RY*( 2) H 2 0.00013 2.14140 19. RY*( 3) H 2 0.00001 2.11399 20. RY*( 4) H 2 0.00000 2.02231 21. RY*( 1) O 3 0.00178 1.13542 22. RY*( 2) O 3 0.00005 1.06959 23. RY*( 3) O 3 0.00001 1.31196 24. RY*( 4) O 3 0.00002 2.27900 25. RY*( 5) O 3 0.00000 0.95728 26. RY*( 6) O 3 0.00000 1.86265 27. RY*( 7) O 3 0.00000 1.84063 28. RY*( 8) O 3 0.00000 1.93044 29. RY*( 9) O 3 0.00000 3.55839 30. RY*( 10) O 3 0.00000 1.86714 31. RY*( 1)Si 4 0.03508 0.69858 32. RY*( 2)Si 4 0.00216 0.39121 33. RY*( 3)Si 4 0.00004 0.52123 34. RY*( 4)Si 4 0.00003 0.93281 35. RY*( 5)Si 4 0.00000 0.42459 36. RY*( 6)Si 4 0.00000 2.75860 37. RY*( 7)Si 4 0.00000 0.60447 38. RY*( 8)Si 4 0.00000 0.51814 39. RY*( 9)Si 4 0.00000 0.78692 40. RY*( 10)Si 4 0.00000 0.32984 41. BD*( 1) H 1 -Si 4 0.06939 0.23223 42. BD*( 1) H 2 -Si 4 0.06913 0.23220 43. BD*( 1) O 3 -Si 4 0.00039 -0.04896 44. BD*( 2) O 3 -Si 4 0.03091 0.22768 ------------------------------- Total Lewis 23.78943 ( 99.1226%) Valence non-Lewis 0.16981 ( 0.7076%) Rydberg non-Lewis 0.04075 ( 0.1698%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000793447 -0.008239965 0.000000000 2 1 -0.000724137 -0.008456717 0.000000000 3 8 0.000210704 -0.065807300 0.000000000 4 14 -0.000280013 0.082503981 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.082503981 RMS 0.030656970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065807227 RMS 0.025686957 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 0.18253 R2 0.00000 0.18253 R3 0.00000 0.00000 0.49258 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.04202 ITU= 0 Eigenvalues --- 0.04202 0.16000 0.16000 0.18253 0.18253 Eigenvalues --- 0.49258 RFO step: Lambda=-1.02721915D-02 EMin= 4.20159737D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04089979 RMS(Int)= 0.00106867 Iteration 2 RMS(Cart)= 0.00116145 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.05D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00484 0.00000 0.02508 0.02508 2.80298 R2 2.77790 0.00484 0.00000 0.02510 0.02510 2.80300 R3 3.04321 -0.06581 0.00000 -0.13087 -0.13087 2.91235 A1 2.09241 -0.01268 0.00000 -0.07446 -0.07446 2.01796 A2 2.09836 0.00599 0.00000 0.03515 0.03515 2.13351 A3 2.09241 0.00669 0.00000 0.03930 0.03930 2.13172 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.065807 0.000450 NO RMS Force 0.025687 0.000300 NO Maximum Displacement 0.083665 0.001800 NO RMS Displacement 0.041376 0.001200 NO Predicted change in Energy=-5.273282D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.252588 -1.224525 0.000000 2 1 0 -1.257966 -1.218172 0.000000 3 8 0 0.001838 1.109974 0.000000 4 14 0 -0.000684 -0.431172 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.510562 0.000000 3 O 2.648444 2.647144 0.000000 4 Si 1.483273 1.483283 1.541148 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 1 0 -1.254628 -1.239168 0.000000 2 1 0 1.255933 -1.236925 0.000000 3 8 0 -0.000059 1.093280 0.000000 4 14 0 -0.000059 -0.447868 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 159.1184049 18.2528844 16.3745207 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 51.8547647399 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= 1.31D-02 NBF= 33 11 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 33 11 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xx516\Desktop\1styearlab\H2SiO_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000270 Ang= 0.03 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=1385229. 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) = -365.899570722 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0047 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001320024 -0.003510707 0.000000000 2 1 0.001344484 -0.003582430 0.000000000 3 8 0.000060470 -0.008745784 0.000000000 4 14 -0.000084930 0.015838921 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.015838921 RMS 0.005447323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008745673 RMS 0.004626169 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.37D-03 DEPred=-5.27D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 5.0454D-01 4.9029D-01 Trust test= 1.21D+00 RLast= 1.63D-01 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18243 R2 -0.00010 0.18243 R3 0.00156 0.00155 0.46855 A1 0.00264 0.00264 -0.03740 0.14977 A2 -0.00129 -0.00129 0.01824 0.00489 0.15767 A3 -0.00135 -0.00135 0.01916 0.00534 -0.00255 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15721 D1 0.00000 0.04202 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.13777 0.16000 0.18253 0.18285 Eigenvalues --- 0.47491 RFO step: Lambda=-2.49723545D-04 EMin= 4.20159737D-02 Quartic linear search produced a step of 0.19104. Iteration 1 RMS(Cart)= 0.02492169 RMS(Int)= 0.00039939 Iteration 2 RMS(Cart)= 0.00038607 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.76D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80298 0.00076 0.00479 -0.00133 0.00346 2.80644 R2 2.80300 0.00076 0.00480 -0.00135 0.00345 2.80645 R3 2.91235 -0.00875 -0.02500 0.00464 -0.02036 2.89199 A1 2.01796 -0.00693 -0.01422 -0.03193 -0.04616 1.97180 A2 2.13351 0.00336 0.00672 0.01570 0.02242 2.15593 A3 2.13172 0.00358 0.00751 0.01623 0.02374 2.15546 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008746 0.000450 NO RMS Force 0.004626 0.000300 NO Maximum Displacement 0.033216 0.001800 NO RMS Displacement 0.025090 0.001200 NO Predicted change in Energy=-3.873356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.235445 -1.236382 0.000000 2 1 0 -1.241020 -1.230695 0.000000 3 8 0 0.002252 1.116778 0.000000 4 14 0 -0.000902 -0.413595 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.476471 0.000000 3 O 2.656714 2.656380 0.000000 4 Si 1.485104 1.485108 1.530376 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 1 0 -1.238056 -1.262034 0.000000 2 1 0 1.238415 -1.261451 0.000000 3 8 0 -0.000016 1.088579 0.000000 4 14 0 -0.000016 -0.441796 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 163.5292412 18.3862512 16.5279475 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 52.1055238331 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: "\\icnas4.cc.ic.ac.uk\xx516\Desktop\1styearlab\H2SiO_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000091 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=1385229. 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) = -365.899970181 A.U. after 10 cycles NFock= 10 Conv=0.23D-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 1 -0.000374065 -0.001275530 0.000000000 2 1 0.000380245 -0.001293605 0.000000000 3 8 0.000023477 0.001825056 0.000000000 4 14 -0.000029656 0.000744079 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825056 RMS 0.000789030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393461 RMS 0.001322187 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.99D-04 DEPred=-3.87D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 8.2457D-01 1.8087D-01 Trust test= 1.03D+00 RLast= 6.03D-02 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18234 R2 -0.00019 0.18234 R3 -0.00110 -0.00114 0.61284 A1 0.00412 0.00411 -0.02762 0.12746 A2 -0.00202 -0.00202 0.01395 0.01587 0.15226 A3 -0.00210 -0.00209 0.01367 0.01667 -0.00813 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15146 D1 0.00000 0.04202 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10825 0.16000 0.18253 0.18280 Eigenvalues --- 0.61512 RFO step: Lambda=-4.82764518D-05 EMin= 4.20159737D-02 Quartic linear search produced a step of 0.23999. Iteration 1 RMS(Cart)= 0.01256221 RMS(Int)= 0.00008257 Iteration 2 RMS(Cart)= 0.00008209 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 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80644 0.00040 0.00083 0.00204 0.00287 2.80931 R2 2.80645 0.00039 0.00083 0.00204 0.00286 2.80931 R3 2.89199 0.00183 -0.00489 0.00649 0.00161 2.89360 A1 1.97180 -0.00239 -0.01108 -0.00985 -0.02093 1.95088 A2 2.15593 0.00117 0.00538 0.00483 0.01021 2.16614 A3 2.15546 0.00123 0.00570 0.00502 0.01072 2.16617 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002393 0.000450 NO RMS Force 0.001322 0.000300 NO Maximum Displacement 0.014206 0.001800 NO RMS Displacement 0.012594 0.001200 NO Predicted change in Energy=-4.088612D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.228014 -1.243348 0.000000 2 1 0 -1.233671 -1.237915 0.000000 3 8 0 0.002420 1.124296 0.000000 4 14 0 -0.000988 -0.406927 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.461691 0.000000 3 O 2.666049 2.666075 0.000000 4 Si 1.486623 1.486623 1.531226 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 1 0 -1.230860 -1.274617 0.000000 2 1 0 1.230831 -1.274663 0.000000 3 8 0 0.000001 1.090293 0.000000 4 14 0 0.000001 -0.440933 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.4988575 18.3185846 16.4930204 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 52.0637458190 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: "\\icnas4.cc.ic.ac.uk\xx516\Desktop\1styearlab\H2SiO_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 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=1385229. 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) = -365.900013559 A.U. after 8 cycles NFock= 8 Conv=0.17D-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 1 -0.000089891 -0.000057200 0.000000000 2 1 0.000088883 -0.000056199 0.000000000 3 8 -0.000000336 0.000538948 0.000000000 4 14 0.000001344 -0.000425549 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538948 RMS 0.000202890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538946 RMS 0.000221558 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.34D-05 DEPred=-4.09D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.2457D-01 7.7996D-02 Trust test= 1.06D+00 RLast= 2.60D-02 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18282 R2 0.00030 0.18283 R3 0.00034 0.00032 0.53951 A1 0.00283 0.00281 -0.01330 0.12364 A2 -0.00140 -0.00139 0.00667 0.01786 0.15123 A3 -0.00143 -0.00142 0.00663 0.01850 -0.00909 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15059 D1 0.00000 0.04202 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04202 0.10453 0.16000 0.18253 0.18343 Eigenvalues --- 0.54012 RFO step: Lambda=-4.17466447D-07 EMin= 4.20159737D-02 Quartic linear search produced a step of 0.08518. Iteration 1 RMS(Cart)= 0.00115286 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.28D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80931 -0.00004 0.00024 -0.00044 -0.00020 2.80911 R2 2.80931 -0.00004 0.00024 -0.00044 -0.00020 2.80911 R3 2.89360 0.00054 0.00014 0.00080 0.00094 2.89454 A1 1.95088 -0.00018 -0.00178 0.00019 -0.00159 1.94929 A2 2.16614 0.00009 0.00087 -0.00007 0.00080 2.16694 A3 2.16617 0.00009 0.00091 -0.00013 0.00078 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.001153 0.001200 YES Predicted change in Energy=-4.791045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227266 -1.243934 0.000000 2 1 0 -1.232923 -1.238496 0.000000 3 8 0 0.002417 1.125128 0.000000 4 14 0 -0.000984 -0.406592 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.460195 0.000000 3 O 2.666967 2.666980 0.000000 4 Si 1.486519 1.486519 1.531724 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 1 0 -1.230105 -1.275636 0.000000 2 1 0 1.230090 -1.275659 0.000000 3 8 0 0.000001 1.090701 0.000000 4 14 0 0.000001 -0.441022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001965 18.3043809 16.4835003 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 52.0509122885 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: "\\icnas4.cc.ic.ac.uk\xx516\Desktop\1styearlab\H2SiO_Opt.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=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -365.900014028 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001884 -0.000000264 0.000000000 2 1 0.000001397 0.000000375 0.000000000 3 8 -0.000000835 -0.000023014 0.000000000 4 14 0.000001321 0.000022903 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023014 RMS 0.000009409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023016 RMS 0.000008785 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.69D-07 DEPred=-4.79D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 2.18D-03 DXMaxT set to 4.90D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18282 R2 0.00029 0.18282 R3 0.00186 0.00182 0.55356 A1 0.00280 0.00279 -0.01769 0.12154 A2 -0.00134 -0.00133 0.00817 0.01911 0.15050 A3 -0.00146 -0.00145 0.00952 0.01935 -0.00961 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15026 D1 0.00000 0.04202 ITU= 0 1 1 1 0 Eigenvalues --- 0.04202 0.10098 0.15999 0.18253 0.18339 Eigenvalues --- 0.55462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98236 0.01764 Iteration 1 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.60D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.89454 -0.00002 -0.00002 -0.00003 -0.00004 2.89450 A1 1.94929 0.00000 0.00003 -0.00005 -0.00002 1.94926 A2 2.16694 0.00000 -0.00001 0.00003 0.00002 2.16696 A3 2.16696 0.00000 -0.00001 0.00002 0.00000 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000025 0.001800 YES RMS Displacement 0.000018 0.001200 YES Predicted change in Energy=-5.357807D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4865 -DE/DX = 0.0 ! ! R2 R(2,4) 1.4865 -DE/DX = 0.0 ! ! R3 R(3,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(1,4,2) 111.686 -DE/DX = 0.0 ! ! A2 A(1,4,3) 124.1565 -DE/DX = 0.0 ! ! A3 A(2,4,3) 124.1576 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227266 -1.243934 0.000000 2 1 0 -1.232923 -1.238496 0.000000 3 8 0 0.002417 1.125128 0.000000 4 14 0 -0.000984 -0.406592 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.460195 0.000000 3 O 2.666967 2.666980 0.000000 4 Si 1.486519 1.486519 1.531724 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 1 0 -1.230105 -1.275636 0.000000 2 1 0 1.230090 -1.275659 0.000000 3 8 0 0.000001 1.090701 0.000000 4 14 0 0.000001 -0.441022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001965 18.3043809 16.4835003 ********************************************************************** 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 -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 Alpha occ. eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 Alpha occ. eigenvalues -- -0.31773 -0.28497 Alpha virt. eigenvalues -- -0.07728 0.00248 0.06077 0.13657 0.14503 Alpha virt. eigenvalues -- 0.21592 0.23422 0.36528 0.53903 0.61579 Alpha virt. eigenvalues -- 0.63468 0.64951 0.83916 0.96122 1.00627 Alpha virt. eigenvalues -- 1.01704 1.12578 1.15449 1.21426 1.82795 Alpha virt. eigenvalues -- 1.83634 1.90076 2.00896 2.07829 2.10357 Alpha virt. eigenvalues -- 2.18870 2.19269 2.51038 2.72415 2.77104 Alpha virt. eigenvalues -- 2.99650 3.60914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 1 1 H 1S 0.00015 0.00006 -0.00066 0.00000 0.00057 2 2S -0.00003 -0.00001 0.00036 0.00000 0.00136 3 3PX -0.00014 0.00001 0.00033 0.00000 -0.00041 4 3PY -0.00008 0.00008 0.00021 0.00000 -0.00003 5 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 6 2 H 1S 0.00015 0.00006 -0.00066 0.00000 -0.00057 7 2S -0.00003 -0.00001 0.00036 0.00000 -0.00136 8 3PX 0.00014 -0.00001 -0.00033 0.00000 -0.00041 9 3PY -0.00008 0.00008 0.00021 0.00000 0.00003 10 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 11 3 O 1S 0.00000 0.99289 -0.00041 0.00000 0.00000 12 2S -0.00015 0.02608 0.00090 0.00000 0.00000 13 2PX 0.00000 0.00000 0.00000 0.00000 0.00061 14 2PY 0.00023 -0.00084 -0.00152 0.00000 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00039 0.00000 16 3S 0.00085 0.00985 -0.00335 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.00109 18 3PY -0.00078 0.00014 0.00284 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 20 4XX 0.00005 -0.00772 -0.00023 0.00000 0.00000 21 4YY -0.00002 -0.00777 0.00117 0.00000 0.00000 22 4ZZ 0.00005 -0.00774 -0.00022 0.00000 0.00000 23 4XY 0.00000 0.00000 0.00000 0.00000 -0.00032 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 26 4 Si 1S 0.99659 0.00002 -0.26803 0.00000 0.00000 27 2S 0.01286 -0.00012 1.02358 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.99158 29 2PY 0.00004 0.00000 -0.00513 0.00000 0.00003 30 2PZ 0.00000 0.00000 0.00000 0.99168 0.00000 31 3S -0.02793 0.00089 0.07915 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.03122 33 3PY -0.00067 0.00030 0.00174 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.03094 0.00000 35 4S 0.00432 -0.00118 -0.01597 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00677 37 4PY 0.00000 -0.00101 0.00039 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 -0.00887 0.00000 39 5XX 0.00975 -0.00041 -0.01960 0.00000 0.00000 40 5YY 0.00934 -0.00009 -0.01819 0.00000 0.00000 41 5ZZ 0.00974 -0.00032 -0.01934 0.00000 0.00000 42 5XY 0.00000 0.00000 0.00000 0.00000 -0.00169 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 -0.00058 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 1 1 H 1S 0.00044 0.01125 0.17844 -0.22748 0.08691 2 2S 0.00051 0.00688 0.13316 -0.23786 0.10299 3 3PX -0.00006 0.00232 0.01119 -0.00704 0.00253 4 3PY -0.00048 0.00242 0.00627 -0.00593 -0.00184 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00044 0.01125 0.17845 0.22748 0.08691 7 2S 0.00051 0.00688 0.13316 0.23786 0.10299 8 3PX 0.00006 -0.00232 -0.01119 -0.00704 -0.00253 9 3PY -0.00048 0.00242 0.00627 0.00593 -0.00184 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 O 1S -0.00161 -0.21450 0.05555 0.00000 -0.06624 12 2S 0.00289 0.48077 -0.12624 0.00000 0.12636 13 2PX 0.00000 0.00000 0.00000 0.18615 0.00000 14 2PY -0.00430 -0.11986 -0.11127 0.00000 0.54900 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 3S -0.00570 0.43266 -0.17435 0.00000 0.35544 17 3PX 0.00000 0.00000 0.00000 0.10652 0.00000 18 3PY 0.00321 -0.03321 -0.06417 0.00000 0.28378 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4XX -0.00059 -0.00602 0.00072 0.00000 -0.00434 21 4YY 0.00365 0.01866 0.01296 0.00000 -0.03644 22 4ZZ -0.00060 -0.00263 0.00052 0.00000 -0.00373 23 4XY 0.00000 0.00000 0.00000 -0.01470 0.00000 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 Si 1S -0.00131 0.02400 0.05382 0.00000 -0.01569 27 2S 0.00528 -0.11298 -0.24805 0.00000 0.06202 28 2PX -0.00003 0.00000 0.00000 -0.17353 0.00000 29 2PY 0.99092 -0.08511 0.07800 0.00000 0.14988 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00037 0.20316 0.55485 0.00000 -0.23319 32 3PX 0.00000 0.00000 0.00000 0.41168 0.00000 33 3PY 0.03379 0.13298 -0.19009 0.00000 -0.36905 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4S 0.00117 -0.00266 0.13209 0.00000 0.04931 36 4PX 0.00000 0.00000 0.00000 0.07558 0.00000 37 4PY -0.00721 -0.01451 -0.03269 0.00000 0.01293 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5XX -0.00031 -0.03815 0.01470 0.00000 0.06337 40 5YY 0.00155 0.04692 -0.02710 0.00000 -0.03662 41 5ZZ 0.00059 -0.03303 -0.03310 0.00000 0.02272 42 5XY 0.00000 0.00000 0.00000 -0.05780 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.31773 -0.28497 -0.07728 0.00248 0.06077 1 1 H 1S 0.00000 0.11650 0.00000 -0.14292 0.13124 2 2S 0.00000 0.26755 0.00000 -0.55192 0.98739 3 3PX 0.00000 0.00114 0.00000 -0.00250 -0.01130 4 3PY 0.00000 -0.00055 0.00000 0.00873 0.01798 5 3PZ 0.00310 0.00000 0.01509 0.00000 0.00000 6 2 H 1S 0.00000 -0.11650 0.00000 -0.14293 0.13124 7 2S 0.00000 -0.26755 0.00000 -0.55193 0.98738 8 3PX 0.00000 0.00114 0.00000 0.00250 0.01130 9 3PY 0.00000 0.00055 0.00000 0.00873 0.01798 10 3PZ 0.00310 0.00000 0.01510 0.00000 0.00000 11 3 O 1S 0.00000 0.00000 0.00000 0.06813 0.04434 12 2S 0.00000 0.00000 0.00000 -0.08117 -0.00279 13 2PX 0.00000 0.57555 0.00000 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 0.22556 0.00830 15 2PZ 0.53811 0.00000 -0.34315 0.00000 0.00000 16 3S 0.00000 0.00000 0.00000 -0.69302 -0.62135 17 3PX 0.00000 0.40719 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.22726 0.02641 19 3PZ 0.37424 0.00000 -0.35737 0.00000 0.00000 20 4XX 0.00000 0.00000 0.00000 0.03846 0.04777 21 4YY 0.00000 0.00000 0.00000 0.02771 0.04063 22 4ZZ 0.00000 0.00000 0.00000 0.04326 0.03846 23 4XY 0.00000 -0.02714 0.00000 0.00000 0.00000 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ -0.03117 0.00000 0.00803 0.00000 0.00000 26 4 Si 1S 0.00000 0.00000 0.00000 0.03380 -0.01438 27 2S 0.00000 0.00000 0.00000 -0.16531 0.06630 28 2PX 0.00000 -0.00108 0.00000 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 -0.00217 -0.09540 30 2PZ -0.12459 0.00000 -0.18450 0.00000 0.00000 31 3S 0.00000 0.00000 0.00000 0.36536 -0.18020 32 3PX 0.00000 0.00783 0.00000 0.00001 0.00001 33 3PY 0.00000 0.00000 0.00000 -0.00782 0.33246 34 3PZ 0.30846 0.00000 0.51682 0.00000 0.00000 35 4S 0.00000 0.00000 0.00000 1.15863 -0.85162 36 4PX 0.00000 0.15725 0.00000 0.00001 0.00002 37 4PY 0.00000 0.00000 0.00000 0.44408 1.32498 38 4PZ 0.15588 0.00000 0.55077 0.00000 0.00000 39 5XX 0.00000 0.00000 0.00000 0.00541 0.15885 40 5YY 0.00000 0.00000 0.00000 -0.13138 -0.09138 41 5ZZ 0.00000 0.00000 0.00000 0.14749 -0.06581 42 5XY 0.00000 0.12199 0.00000 0.00000 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.06622 0.00000 -0.09618 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.13657 0.14503 0.21592 0.23422 0.36528 1 1 H 1S 0.12026 -0.03136 -0.00380 0.00000 -0.03405 2 2S 0.96889 -0.17643 0.43407 0.00000 0.15790 3 3PX 0.01104 -0.02059 -0.01250 0.00000 -0.02003 4 3PY -0.01202 -0.01012 -0.01933 0.00000 0.02000 5 3PZ 0.00000 0.00000 0.00000 0.00653 0.00000 6 2 H 1S -0.12027 -0.03135 0.00380 0.00000 -0.03405 7 2S -0.96891 -0.17635 -0.43407 0.00000 0.15792 8 3PX 0.01104 0.02059 -0.01250 0.00000 0.02003 9 3PY 0.01201 -0.01012 0.01933 0.00000 0.02000 10 3PZ 0.00000 0.00000 0.00000 0.00653 0.00000 11 3 O 1S 0.00000 0.01930 0.00000 0.00000 0.00211 12 2S 0.00000 0.00284 0.00000 0.00000 -0.06450 13 2PX -0.28839 0.00001 -0.12450 0.00000 0.00000 14 2PY 0.00000 -0.05403 0.00000 0.00000 0.32146 15 2PZ 0.00000 0.00000 0.00000 -0.03526 0.00000 16 3S 0.00001 -0.32982 0.00001 0.00000 0.20483 17 3PX -0.36499 0.00001 -0.07979 0.00000 0.00000 18 3PY 0.00000 0.09331 0.00000 0.00000 0.27874 19 3PZ 0.00000 0.00000 0.00000 0.01047 0.00000 20 4XX 0.00000 0.02287 0.00000 0.00000 -0.02555 21 4YY 0.00000 -0.00604 0.00000 0.00000 0.01343 22 4ZZ 0.00000 0.02577 0.00000 0.00000 -0.02848 23 4XY 0.00585 0.00000 -0.01833 0.00000 0.00000 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ 0.00000 0.00000 0.00000 -0.02052 0.00000 26 4 Si 1S 0.00000 -0.05787 0.00000 0.00000 0.03545 27 2S 0.00000 0.05706 0.00000 0.00000 -0.04340 28 2PX -0.06166 0.00000 -0.29969 0.00000 0.00000 29 2PY 0.00000 -0.12795 0.00000 0.00000 -0.24145 30 2PZ 0.00000 0.00000 0.00000 -0.28168 0.00000 31 3S -0.00006 -1.62156 0.00000 0.00000 0.97043 32 3PX 0.17043 -0.00001 1.33181 0.00000 0.00000 33 3PY 0.00002 0.61411 0.00000 0.00000 1.17524 34 3PZ 0.00000 0.00000 0.00000 1.25997 0.00000 35 4S 0.00006 1.97314 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0.00649 40 5YY 0.00196 0.00000 0.00000 0.00000 -0.00609 41 5ZZ -0.04725 0.00000 0.00000 0.00000 -0.00331 42 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.06098 37 4PY 0.00000 0.00300 38 4PZ 0.00000 0.00000 0.04876 39 5XX 0.00000 0.00000 0.00000 0.01234 40 5YY 0.00000 0.00000 0.00000 -0.00271 0.00939 41 5ZZ 0.00000 0.00000 0.00000 0.00179 -0.00069 42 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 5ZZ 0.00634 42 5XY 0.00000 0.03645 43 5XZ 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00877 Gross orbital populations: 1 1 1 H 1S 0.50498 2 2S 0.57894 3 3PX 0.00384 4 3PY 0.00177 5 3PZ 0.00027 6 2 H 1S 0.50498 7 2S 0.57894 8 3PX 0.00384 9 3PY 0.00177 10 3PZ 0.00027 11 3 O 1S 1.99286 12 2S 0.93149 13 2PX 1.02910 14 2PY 0.95785 15 2PZ 0.83105 16 3S 0.95745 17 3PX 0.69935 18 3PY 0.47217 19 3PZ 0.61564 20 4XX -0.00992 21 4YY 0.01778 22 4ZZ -0.00536 23 4XY 0.00567 24 4XZ 0.00000 25 4YZ 0.00673 26 4 Si 1S 1.99873 27 2S 1.99088 28 2PX 1.98874 29 2PY 1.98939 30 2PZ 1.98572 31 3S 1.07786 32 3PX 0.67529 33 3PY 0.62580 34 3PZ 0.35750 35 4S 0.18388 36 4PX 0.12212 37 4PY 0.01199 38 4PZ 0.16738 39 5XX -0.00297 40 5YY 0.02929 41 5ZZ -0.05673 42 5XY 0.13824 43 5XZ 0.00000 44 5YZ 0.03544 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.834242 -0.043132 -0.018304 0.316990 2 H -0.043132 0.834243 -0.018303 0.316988 3 O -0.018304 -0.018303 7.951271 0.587190 4 Si 0.316990 0.316988 0.587190 12.097384 Mulliken charges: 1 1 H -0.089796 2 H -0.089796 3 O -0.501855 4 Si 0.681448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 3 O -0.501855 4 Si 0.501855 Electronic spatial extent (au): = 108.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4340 Z= 0.0000 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0712 YY= -21.4806 ZZ= -16.8491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0625 YY= -2.3470 ZZ= 2.2845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8468 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5991 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6039 YYYY= -97.3467 ZZZZ= -18.8625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5132 XXZZ= -10.1591 YYZZ= -18.6251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205091228854D+01 E-N=-9.737340547596D+02 KE= 3.642252400760D+02 Symmetry A' KE= 3.361721986588D+02 Symmetry A" KE= 2.805304141717D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.174504 92.107198 2 O -19.123196 29.033455 3 O -5.326293 13.112941 4 O -3.689234 12.150944 5 O -3.682204 12.148800 6 O -3.681783 12.133841 7 O -0.924655 2.864783 8 O -0.526995 1.362512 9 O -0.396972 0.995982 10 O -0.353459 2.360036 11 O -0.317733 1.875577 12 O -0.284975 1.966552 13 V -0.077280 1.358139 14 V 0.002483 1.238016 15 V 0.060767 0.730857 16 V 0.136567 0.873972 17 V 0.145031 1.229934 18 V 0.215923 1.777193 19 V 0.234216 1.511902 20 V 0.365280 2.199754 21 V 0.539030 1.546781 22 V 0.615793 2.035998 23 V 0.634679 1.550834 24 V 0.649513 1.536768 25 V 0.839159 2.299562 26 V 0.961223 2.496497 27 V 1.006270 3.311983 28 V 1.017039 3.404179 29 V 1.125779 4.009120 30 V 1.154494 2.691717 31 V 1.214256 2.177357 32 V 1.827950 2.803071 33 V 1.836336 2.820564 34 V 1.900759 2.830791 35 V 2.008964 3.054450 36 V 2.078288 2.920787 37 V 2.103570 3.056306 38 V 2.188699 3.246559 39 V 2.192690 3.130483 40 V 2.510382 4.305395 41 V 2.724151 4.463094 42 V 2.771038 3.947746 43 V 2.996503 7.677733 44 V 3.609143 9.845097 Total kinetic energy from orbitals= 3.642252400760D+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 ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.23339 -0.19976 2 H 1 S Ryd( 2S) 0.00054 0.79835 3 H 1 px Ryd( 2p) 0.00135 2.38202 4 H 1 py Ryd( 2p) 0.00039 2.21609 5 H 1 pz Ryd( 2p) 0.00000 2.02685 6 H 2 S Val( 1S) 1.23338 -0.19976 7 H 2 S Ryd( 2S) 0.00054 0.79835 8 H 2 px Ryd( 2p) 0.00135 2.38202 9 H 2 py Ryd( 2p) 0.00039 2.21610 10 H 2 pz Ryd( 2p) 0.00000 2.02685 11 O 3 S Cor( 1S) 1.99995 -18.90106 12 O 3 S Val( 2S) 1.85224 -0.99035 13 O 3 S Ryd( 3S) 0.00182 1.35669 14 O 3 S Ryd( 4S) 0.00000 3.55206 15 O 3 px Val( 2p) 1.85446 -0.25927 16 O 3 px Ryd( 3p) 0.00192 1.04120 17 O 3 py Val( 2p) 1.73351 -0.33607 18 O 3 py Ryd( 3p) 0.00018 1.01004 19 O 3 pz Val( 2p) 1.54552 -0.25168 20 O 3 pz Ryd( 3p) 0.00000 0.95420 21 O 3 dxy Ryd( 3d) 0.00401 1.97472 22 O 3 dxz Ryd( 3d) 0.00000 1.82965 23 O 3 dyz Ryd( 3d) 0.00333 1.95148 24 O 3 dx2y2 Ryd( 3d) 0.00319 2.24425 25 O 3 dz2 Ryd( 3d) 0.00090 1.96115 26 Si 4 S Cor( 1S) 2.00000 -65.24821 27 Si 4 S Cor( 2S) 1.99940 -6.15230 28 Si 4 S Val( 3S) 0.93767 -0.27610 29 Si 4 S Ryd( 4S) 0.00212 0.33589 30 Si 4 S Ryd( 5S) 0.00002 2.77318 31 Si 4 px Cor( 2p) 1.99986 -3.67666 32 Si 4 px Val( 3p) 0.66281 0.03875 33 Si 4 px Ryd( 4p) 0.01011 0.23750 34 Si 4 py Cor( 2p) 1.99977 -3.67044 35 Si 4 py Val( 3p) 0.42688 0.06117 36 Si 4 py Ryd( 4p) 0.00339 0.28393 37 Si 4 pz Cor( 2p) 1.99956 -3.68670 38 Si 4 pz Val( 3p) 0.43861 -0.10672 39 Si 4 pz Ryd( 4p) 0.00432 0.21227 40 Si 4 dxy Ryd( 3d) 0.02664 1.08803 41 Si 4 dxz Ryd( 3d) 0.00000 0.60424 42 Si 4 dyz Ryd( 3d) 0.00867 0.76939 43 Si 4 dx2y2 Ryd( 3d) 0.00637 1.10472 44 Si 4 dz2 Ryd( 3d) 0.00144 0.83063 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.23566 0.00000 1.23339 0.00228 1.23566 H 2 -0.23566 0.00000 1.23338 0.00228 1.23566 O 3 -1.00104 1.99995 6.98573 0.01535 9.00104 Si 4 1.47236 9.99859 2.46597 0.06307 12.52764 ======================================================================= * Total * 0.00000 11.99854 11.91848 0.08298 24.00000 Natural Population -------------------------------------------------------- Core 11.99854 ( 99.9878% of 12) Valence 11.91848 ( 99.3206% of 12) Natural Minimal Basis 23.91702 ( 99.6542% of 24) Natural Rydberg Basis 0.08298 ( 0.3458% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.23) H 2 1S( 1.23) O 3 [core]2S( 1.85)2p( 5.13)3d( 0.01) Si 4 [core]3S( 0.94)3p( 1.53)3d( 0.04)4p( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.63889 0.36111 6 5 0 1 2 1 0.05 2(2) 1.90 23.63889 0.36111 6 5 0 1 2 1 0.05 3(1) 1.80 23.76950 0.23050 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99854 ( 99.988% of 12) Valence Lewis 11.77096 ( 98.091% of 12) ================== ============================ Total Lewis 23.76950 ( 99.040% of 24) ----------------------------------------------------- Valence non-Lewis 0.18691 ( 0.779% of 24) Rydberg non-Lewis 0.04359 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.23050 ( 0.960% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96766) BD ( 1) H 1 -Si 4 ( 61.18%) 0.7822* H 1 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 ( 38.82%) 0.6230*Si 4 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 2. (1.96766) BD ( 1) H 2 -Si 4 ( 61.18%) 0.7822* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 ( 38.82%) 0.6230*Si 4 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 3. (2.00000) BD ( 1) O 3 -Si 4 ( 77.44%) 0.8800* O 3 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 ( 22.56%) 0.4750*Si 4 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 4. (1.98987) BD ( 2) O 3 -Si 4 ( 80.36%) 0.8964* O 3 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 -0.5918 0.0281 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 ( 19.64%) 0.4432*Si 4 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6053 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1158 0.0318 5. (1.99995) CR ( 1) O 3 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 6. (2.00000) CR ( 1)Si 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 0.0000 0.0000 0.0000 0.0000 7. (1.99940) CR ( 2)Si 4 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 8. (1.99986) CR ( 3)Si 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99977) CR ( 4)Si 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99956) CR ( 5)Si 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98747) LP ( 1) O 3 s( 64.95%)p 0.54( 35.04%)d 0.00( 0.01%) -0.0001 0.8058 0.0166 0.0000 0.0000 0.0000 0.5919 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0058 12. (1.85831) LP ( 2) O 3 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. (0.00067) RY*( 1) H 1 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 -0.4592 -0.0795 0.0000 14. (0.00014) RY*( 2) H 1 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.8145 0.3581 0.0000 15. (0.00000) RY*( 3) H 1 s( 1.00%)p99.28( 99.00%) 16. (0.00000) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 17. (0.00067) RY*( 1) H 2 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.4592 -0.0796 0.0000 18. (0.00014) RY*( 2) H 2 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 -0.8145 0.3581 0.0000 19. (0.00000) RY*( 3) H 2 s( 1.00%)p99.29( 99.00%) 20. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00208) RY*( 1) O 3 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 22. (0.00008) RY*( 2) O 3 s( 6.39%)p12.32( 78.72%)d 2.33( 14.89%) 23. (0.00002) RY*( 3) O 3 s( 0.97%)p14.47( 14.07%)d87.35( 84.96%) 24. (0.00000) RY*( 4) O 3 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 25. (0.00000) RY*( 5) O 3 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 6) O 3 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 27. (0.00000) RY*( 7) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 29. (0.00000) RY*( 9) O 3 s( 91.47%)p 0.08( 7.47%)d 0.01( 1.06%) 30. (0.00000) RY*(10) O 3 s( 1.16%)p 0.00( 0.00%)d85.52( 98.84%) 31. (0.03654) RY*( 1)Si 4 s( 0.00%)p 1.00( 31.70%)d 2.15( 68.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1633 0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 0.0000 0.0000 32. (0.00316) RY*( 2)Si 4 s( 34.82%)p 1.70( 59.03%)d 0.18( 6.14%) 0.0000 0.0000 0.0123 0.5876 -0.0526 0.0000 0.0000 0.0000 0.0000 0.1109 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2072 -0.1361 33. (0.00004) RY*( 3)Si 4 s( 0.00%)p 1.00( 33.35%)d 2.00( 66.65%) 34. (0.00004) RY*( 4)Si 4 s( 0.98%)p 0.79( 0.77%)d99.77( 98.24%) 35. (0.00000) RY*( 5)Si 4 s( 0.00%)p 1.00( 68.57%)d 0.46( 31.43%) 36. (0.00000) RY*( 6)Si 4 s( 99.59%)p 0.00( 0.15%)d 0.00( 0.26%) 37. (0.00000) RY*( 7)Si 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8)Si 4 s( 0.00%)p 1.00( 70.45%)d 0.42( 29.55%) 39. (0.00000) RY*( 9)Si 4 s( 16.07%)p 0.03( 0.44%)d 5.20( 83.49%) 40. (0.00000) RY*(10)Si 4 s( 48.44%)p 0.86( 41.56%)d 0.21( 10.00%) 41. (0.07984) BD*( 1) H 1 -Si 4 ( 38.82%) 0.6230* H 1 s( 99.89%)p 0.00( 0.11%) -0.9995 -0.0032 -0.0281 -0.0169 0.0000 ( 61.18%) -0.7822*Si 4 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 -0.5618 -0.0175 -0.0013 0.0000 0.6975 -0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 -0.0419 0.0184 42. (0.07984) BD*( 1) H 2 -Si 4 ( 38.82%) 0.6230* H 2 s( 99.89%)p 0.00( 0.11%) -0.9995 -0.0032 0.0281 -0.0169 0.0000 ( 61.18%) -0.7822*Si 4 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 -0.5618 -0.0175 -0.0013 0.0000 -0.6975 0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 -0.0419 0.0184 43. (0.00040) BD*( 1) O 3 -Si 4 ( 22.56%) 0.4750* O 3 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9989 0.0010 0.0000 0.0000 0.0464 0.0000 0.0000 ( 77.44%) -0.8800*Si 4 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 44. (0.02684) BD*( 2) O 3 -Si 4 ( 19.64%) 0.4432* O 3 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 0.5918 -0.0281 0.0000 0.0000 0.0000 -0.8041 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 -0.0227 ( 80.36%) -0.8964*Si 4 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 0.6053 -0.0510 -0.0043 0.0000 0.0000 0.0000 0.0000 0.7830 -0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1158 -0.0318 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) H 1 -Si 4 90.0 34.2 -- -- -- 90.0 211.9 2.3 2. BD ( 1) H 2 -Si 4 90.0 145.8 -- -- -- 90.0 328.1 2.3 3. BD ( 1) O 3 -Si 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 3 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 3 -- -- 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) H 1 -Si 4 / 21. RY*( 1) O 3 1.02 1.62 0.037 1. BD ( 1) H 1 -Si 4 / 31. RY*( 1)Si 4 0.63 1.28 0.025 1. BD ( 1) H 1 -Si 4 / 42. BD*( 1) H 2 -Si 4 6.42 0.70 0.061 1. BD ( 1) H 1 -Si 4 / 44. BD*( 2) O 3 -Si 4 7.17 0.75 0.065 2. BD ( 1) H 2 -Si 4 / 21. RY*( 1) O 3 1.02 1.62 0.037 2. BD ( 1) H 2 -Si 4 / 31. RY*( 1)Si 4 0.63 1.28 0.025 2. BD ( 1) H 2 -Si 4 / 41. BD*( 1) H 1 -Si 4 6.42 0.70 0.061 2. BD ( 1) H 2 -Si 4 / 44. BD*( 2) O 3 -Si 4 7.17 0.75 0.065 4. BD ( 2) O 3 -Si 4 / 32. RY*( 2)Si 4 0.56 1.23 0.024 4. BD ( 2) O 3 -Si 4 / 41. BD*( 1) H 1 -Si 4 1.57 1.07 0.037 4. BD ( 2) O 3 -Si 4 / 42. BD*( 1) H 2 -Si 4 1.57 1.07 0.037 5. CR ( 1) O 3 / 32. RY*( 2)Si 4 0.91 19.30 0.118 7. CR ( 2)Si 4 / 44. BD*( 2) O 3 -Si 4 2.18 6.43 0.106 9. CR ( 4)Si 4 / 44. BD*( 2) O 3 -Si 4 0.70 3.95 0.047 10. CR ( 5)Si 4 / 43. BD*( 1) O 3 -Si 4 0.91 3.66 0.051 11. LP ( 1) O 3 / 32. RY*( 2)Si 4 2.01 1.11 0.042 11. LP ( 1) O 3 / 41. BD*( 1) H 1 -Si 4 0.76 0.94 0.024 11. LP ( 1) O 3 / 42. BD*( 1) H 2 -Si 4 0.76 0.94 0.024 12. LP ( 2) O 3 / 26. RY*( 6) O 3 0.61 2.13 0.033 12. LP ( 2) O 3 / 31. RY*( 1)Si 4 8.84 1.07 0.089 12. LP ( 2) O 3 / 38. RY*( 8)Si 4 2.48 0.72 0.039 12. LP ( 2) O 3 / 41. BD*( 1) H 1 -Si 4 12.28 0.49 0.070 12. LP ( 2) O 3 / 42. BD*( 1) H 2 -Si 4 12.28 0.49 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1) H 1 -Si 4 1.96766 -0.46928 44(g),42(g),21(v),31(g) 2. BD ( 1) H 2 -Si 4 1.96766 -0.46928 44(g),41(g),21(v),31(g) 3. BD ( 1) O 3 -Si 4 2.00000 -0.31945 4. BD ( 2) O 3 -Si 4 1.98987 -0.84038 41(g),42(g),32(g) 5. CR ( 1) O 3 1.99995 -18.90139 32(v) 6. CR ( 1)Si 4 2.00000 -65.24821 7. CR ( 2)Si 4 1.99940 -6.15225 44(g) 8. CR ( 3)Si 4 1.99986 -3.67666 9. CR ( 4)Si 4 1.99977 -3.67044 44(g) 10. CR ( 5)Si 4 1.99956 -3.68670 43(g) 11. LP ( 1) O 3 1.98747 -0.71521 32(v),42(v),41(v) 12. LP ( 2) O 3 1.85831 -0.26046 41(v),42(v),31(v),38(v) 26(g) 13. RY*( 1) H 1 0.00067 1.18822 14. RY*( 2) H 1 0.00014 2.12181 15. RY*( 3) H 1 0.00000 2.08404 16. RY*( 4) H 1 0.00000 2.02685 17. RY*( 1) H 2 0.00067 1.18823 18. RY*( 2) H 2 0.00014 2.12181 19. RY*( 3) H 2 0.00000 2.08404 20. RY*( 4) H 2 0.00000 2.02685 21. RY*( 1) O 3 0.00208 1.14739 22. RY*( 2) O 3 0.00008 1.13384 23. RY*( 3) O 3 0.00002 2.27086 24. RY*( 4) O 3 0.00000 3.55832 25. RY*( 5) O 3 0.00000 0.95422 26. RY*( 6) O 3 0.00000 1.86972 27. RY*( 7) O 3 0.00000 1.82965 28. RY*( 8) O 3 0.00000 1.95301 29. RY*( 9) O 3 0.00000 1.30202 30. RY*( 10) O 3 0.00000 1.86133 31. RY*( 1)Si 4 0.03654 0.81059 32. RY*( 2)Si 4 0.00316 0.39380 33. RY*( 3)Si 4 0.00004 0.58773 34. RY*( 4)Si 4 0.00004 1.01944 35. RY*( 5)Si 4 0.00000 0.38334 36. RY*( 6)Si 4 0.00000 2.72214 37. RY*( 7)Si 4 0.00000 0.60424 38. RY*( 8)Si 4 0.00000 0.46222 39. RY*( 9)Si 4 0.00000 0.74721 40. RY*( 10)Si 4 0.00000 0.35753 41. BD*( 1) H 1 -Si 4 0.07984 0.22903 42. BD*( 1) H 2 -Si 4 0.07984 0.22903 43. BD*( 1) O 3 -Si 4 0.00040 -0.02990 44. BD*( 2) O 3 -Si 4 0.02684 0.27781 ------------------------------- Total Lewis 23.76950 ( 99.0396%) Valence non-Lewis 0.18691 ( 0.7788%) Rydberg non-Lewis 0.04359 ( 0.1816%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-113|FOpt|RB3LYP|6-31G(d,p)|H2O1Si1|XX516|22 -Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine pop=(full,nbo)||Title Card Required||0,1|H,1.2272660902,- 1.2439339846,0.|H,-1.2329227922,-1.2384960033,0.|O,0.002416606,1.12512 80883,0.|Si,-0.000983604,-0.4065918504,0.||Version=EM64W-G09RevD.01|St ate=1-A'|HF=-365.900014|RMSD=2.849e-009|RMSF=9.409e-006|Dipole=-0.0030 055,-1.3510208,0.|Quadrupole=0.046432,-1.7448976,1.6984656,-0.0039655, 0.,0.|PG=CS [SG(H2O1Si1)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 22 18:18:56 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xx516\Desktop\1styearlab\H2SiO_Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.2272660902,-1.2439339846,0. H,0,-1.2329227922,-1.2384960033,0. O,0,0.002416606,1.1251280883,0. Si,0,-0.000983604,-0.4065918504,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4865 calculate D2E/DX2 analytically ! ! R2 R(2,4) 1.4865 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.5317 calculate D2E/DX2 analytically ! ! A1 A(1,4,2) 111.686 calculate D2E/DX2 analytically ! ! A2 A(1,4,3) 124.1565 calculate D2E/DX2 analytically ! ! A3 A(2,4,3) 124.1576 calculate D2E/DX2 analytically ! ! D1 D(1,4,3,2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.227266 -1.243934 0.000000 2 1 0 -1.232923 -1.238496 0.000000 3 8 0 0.002417 1.125128 0.000000 4 14 0 -0.000984 -0.406592 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.460195 0.000000 3 O 2.666967 2.666980 0.000000 4 Si 1.486519 1.486519 1.531724 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 1 0 -1.230105 -1.275636 0.000000 2 1 0 1.230090 -1.275659 0.000000 3 8 0 0.000001 1.090701 0.000000 4 14 0 0.000001 -0.441022 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 165.7001965 18.3043809 16.4835003 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 52.0509122885 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: "\\icnas4.cc.ic.ac.uk\xx516\Desktop\1styearlab\H2SiO_Opt.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=1385229. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -365.900014028 A.U. after 1 cycles NFock= 1 Conv=0.57D-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= 3.92D+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= 1.08D+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= 1.47D-03 1.70D-02. 12 vectors produced by pass 4 Test12= 2.56D-15 6.67D-09 XBig12= 2.30D-06 5.47D-04. 7 vectors produced by pass 5 Test12= 2.56D-15 6.67D-09 XBig12= 2.46D-09 1.55D-05. 3 vectors produced by pass 6 Test12= 2.56D-15 6.67D-09 XBig12= 1.08D-12 3.67D-07. 1 vectors produced by pass 7 Test12= 2.56D-15 6.67D-09 XBig12= 1.18D-15 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 9.99D-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 -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 Alpha occ. eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 Alpha occ. eigenvalues -- -0.31773 -0.28497 Alpha virt. eigenvalues -- -0.07728 0.00248 0.06077 0.13657 0.14503 Alpha virt. eigenvalues -- 0.21592 0.23422 0.36528 0.53903 0.61579 Alpha virt. eigenvalues -- 0.63468 0.64951 0.83916 0.96122 1.00627 Alpha virt. eigenvalues -- 1.01704 1.12578 1.15449 1.21426 1.82795 Alpha virt. eigenvalues -- 1.83634 1.90076 2.00896 2.07829 2.10357 Alpha virt. eigenvalues -- 2.18870 2.19269 2.51038 2.72415 2.77104 Alpha virt. eigenvalues -- 2.99650 3.60914 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -66.17450 -19.12320 -5.32629 -3.68923 -3.68220 1 1 H 1S 0.00015 0.00006 -0.00066 0.00000 0.00057 2 2S -0.00003 -0.00001 0.00036 0.00000 0.00136 3 3PX -0.00014 0.00001 0.00033 0.00000 -0.00041 4 3PY -0.00008 0.00008 0.00021 0.00000 -0.00003 5 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 6 2 H 1S 0.00015 0.00006 -0.00066 0.00000 -0.00057 7 2S -0.00003 -0.00001 0.00036 0.00000 -0.00136 8 3PX 0.00014 -0.00001 -0.00033 0.00000 -0.00041 9 3PY -0.00008 0.00008 0.00021 0.00000 0.00003 10 3PZ 0.00000 0.00000 0.00000 -0.00036 0.00000 11 3 O 1S 0.00000 0.99289 -0.00041 0.00000 0.00000 12 2S -0.00015 0.02608 0.00090 0.00000 0.00000 13 2PX 0.00000 0.00000 0.00000 0.00000 0.00061 14 2PY 0.00023 -0.00084 -0.00152 0.00000 0.00000 15 2PZ 0.00000 0.00000 0.00000 0.00039 0.00000 16 3S 0.00085 0.00985 -0.00335 0.00000 0.00000 17 3PX 0.00000 0.00000 0.00000 0.00000 -0.00109 18 3PY -0.00078 0.00014 0.00284 0.00000 0.00000 19 3PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 20 4XX 0.00005 -0.00772 -0.00023 0.00000 0.00000 21 4YY -0.00002 -0.00777 0.00117 0.00000 0.00000 22 4ZZ 0.00005 -0.00774 -0.00022 0.00000 0.00000 23 4XY 0.00000 0.00000 0.00000 0.00000 -0.00032 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00000 26 4 Si 1S 0.99659 0.00002 -0.26803 0.00000 0.00000 27 2S 0.01286 -0.00012 1.02358 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.00000 0.99158 29 2PY 0.00004 0.00000 -0.00513 0.00000 0.00003 30 2PZ 0.00000 0.00000 0.00000 0.99168 0.00000 31 3S -0.02793 0.00089 0.07915 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.00000 0.03122 33 3PY -0.00067 0.00030 0.00174 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.03094 0.00000 35 4S 0.00432 -0.00118 -0.01597 0.00000 0.00000 36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00677 37 4PY 0.00000 -0.00101 0.00039 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 -0.00887 0.00000 39 5XX 0.00975 -0.00041 -0.01960 0.00000 0.00000 40 5YY 0.00934 -0.00009 -0.01819 0.00000 0.00000 41 5ZZ 0.00974 -0.00032 -0.01934 0.00000 0.00000 42 5XY 0.00000 0.00000 0.00000 0.00000 -0.00169 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 -0.00058 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -3.68178 -0.92465 -0.52699 -0.39697 -0.35346 1 1 H 1S 0.00044 0.01125 0.17844 -0.22748 0.08691 2 2S 0.00051 0.00688 0.13316 -0.23786 0.10299 3 3PX -0.00006 0.00232 0.01119 -0.00704 0.00253 4 3PY -0.00048 0.00242 0.00627 -0.00593 -0.00184 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00044 0.01125 0.17845 0.22748 0.08691 7 2S 0.00051 0.00688 0.13316 0.23786 0.10299 8 3PX 0.00006 -0.00232 -0.01119 -0.00704 -0.00253 9 3PY -0.00048 0.00242 0.00627 0.00593 -0.00184 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 O 1S -0.00161 -0.21450 0.05555 0.00000 -0.06624 12 2S 0.00289 0.48077 -0.12624 0.00000 0.12636 13 2PX 0.00000 0.00000 0.00000 0.18615 0.00000 14 2PY -0.00430 -0.11986 -0.11127 0.00000 0.54900 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 3S -0.00570 0.43266 -0.17435 0.00000 0.35544 17 3PX 0.00000 0.00000 0.00000 0.10652 0.00000 18 3PY 0.00321 -0.03321 -0.06417 0.00000 0.28378 19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 4XX -0.00059 -0.00602 0.00072 0.00000 -0.00434 21 4YY 0.00365 0.01866 0.01296 0.00000 -0.03644 22 4ZZ -0.00060 -0.00263 0.00052 0.00000 -0.00373 23 4XY 0.00000 0.00000 0.00000 -0.01470 0.00000 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 Si 1S -0.00131 0.02400 0.05382 0.00000 -0.01569 27 2S 0.00528 -0.11298 -0.24805 0.00000 0.06202 28 2PX -0.00003 0.00000 0.00000 -0.17353 0.00000 29 2PY 0.99092 -0.08511 0.07800 0.00000 0.14988 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3S -0.00037 0.20316 0.55485 0.00000 -0.23319 32 3PX 0.00000 0.00000 0.00000 0.41168 0.00000 33 3PY 0.03379 0.13298 -0.19009 0.00000 -0.36905 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4S 0.00117 -0.00266 0.13209 0.00000 0.04931 36 4PX 0.00000 0.00000 0.00000 0.07558 0.00000 37 4PY -0.00721 -0.01451 -0.03269 0.00000 0.01293 38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 5XX -0.00031 -0.03815 0.01470 0.00000 0.06337 40 5YY 0.00155 0.04692 -0.02710 0.00000 -0.03662 41 5ZZ 0.00059 -0.03303 -0.03310 0.00000 0.02272 42 5XY 0.00000 0.00000 0.00000 -0.05780 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O V V V Eigenvalues -- -0.31773 -0.28497 -0.07728 0.00248 0.06077 1 1 H 1S 0.00000 0.11650 0.00000 -0.14292 0.13124 2 2S 0.00000 0.26755 0.00000 -0.55192 0.98739 3 3PX 0.00000 0.00114 0.00000 -0.00250 -0.01130 4 3PY 0.00000 -0.00055 0.00000 0.00873 0.01798 5 3PZ 0.00310 0.00000 0.01509 0.00000 0.00000 6 2 H 1S 0.00000 -0.11650 0.00000 -0.14293 0.13124 7 2S 0.00000 -0.26755 0.00000 -0.55193 0.98738 8 3PX 0.00000 0.00114 0.00000 0.00250 0.01130 9 3PY 0.00000 0.00055 0.00000 0.00873 0.01798 10 3PZ 0.00310 0.00000 0.01510 0.00000 0.00000 11 3 O 1S 0.00000 0.00000 0.00000 0.06813 0.04434 12 2S 0.00000 0.00000 0.00000 -0.08117 -0.00279 13 2PX 0.00000 0.57555 0.00000 0.00000 0.00000 14 2PY 0.00000 0.00000 0.00000 0.22556 0.00830 15 2PZ 0.53811 0.00000 -0.34315 0.00000 0.00000 16 3S 0.00000 0.00000 0.00000 -0.69302 -0.62135 17 3PX 0.00000 0.40719 0.00000 0.00000 0.00000 18 3PY 0.00000 0.00000 0.00000 0.22726 0.02641 19 3PZ 0.37424 0.00000 -0.35737 0.00000 0.00000 20 4XX 0.00000 0.00000 0.00000 0.03846 0.04777 21 4YY 0.00000 0.00000 0.00000 0.02771 0.04063 22 4ZZ 0.00000 0.00000 0.00000 0.04326 0.03846 23 4XY 0.00000 -0.02714 0.00000 0.00000 0.00000 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ -0.03117 0.00000 0.00803 0.00000 0.00000 26 4 Si 1S 0.00000 0.00000 0.00000 0.03380 -0.01438 27 2S 0.00000 0.00000 0.00000 -0.16531 0.06630 28 2PX 0.00000 -0.00108 0.00000 0.00000 0.00000 29 2PY 0.00000 0.00000 0.00000 -0.00217 -0.09540 30 2PZ -0.12459 0.00000 -0.18450 0.00000 0.00000 31 3S 0.00000 0.00000 0.00000 0.36536 -0.18020 32 3PX 0.00000 0.00783 0.00000 0.00001 0.00001 33 3PY 0.00000 0.00000 0.00000 -0.00782 0.33246 34 3PZ 0.30846 0.00000 0.51682 0.00000 0.00000 35 4S 0.00000 0.00000 0.00000 1.15863 -0.85162 36 4PX 0.00000 0.15725 0.00000 0.00001 0.00002 37 4PY 0.00000 0.00000 0.00000 0.44408 1.32498 38 4PZ 0.15588 0.00000 0.55077 0.00000 0.00000 39 5XX 0.00000 0.00000 0.00000 0.00541 0.15885 40 5YY 0.00000 0.00000 0.00000 -0.13138 -0.09138 41 5ZZ 0.00000 0.00000 0.00000 0.14749 -0.06581 42 5XY 0.00000 0.12199 0.00000 0.00000 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.06622 0.00000 -0.09618 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.13657 0.14503 0.21592 0.23422 0.36528 1 1 H 1S 0.12026 -0.03136 -0.00380 0.00000 -0.03405 2 2S 0.96889 -0.17643 0.43407 0.00000 0.15790 3 3PX 0.01104 -0.02059 -0.01250 0.00000 -0.02003 4 3PY -0.01202 -0.01012 -0.01933 0.00000 0.02000 5 3PZ 0.00000 0.00000 0.00000 0.00653 0.00000 6 2 H 1S -0.12027 -0.03135 0.00380 0.00000 -0.03405 7 2S -0.96891 -0.17635 -0.43407 0.00000 0.15792 8 3PX 0.01104 0.02059 -0.01250 0.00000 0.02003 9 3PY 0.01201 -0.01012 0.01933 0.00000 0.02000 10 3PZ 0.00000 0.00000 0.00000 0.00653 0.00000 11 3 O 1S 0.00000 0.01930 0.00000 0.00000 0.00211 12 2S 0.00000 0.00284 0.00000 0.00000 -0.06450 13 2PX -0.28839 0.00001 -0.12450 0.00000 0.00000 14 2PY 0.00000 -0.05403 0.00000 0.00000 0.32146 15 2PZ 0.00000 0.00000 0.00000 -0.03526 0.00000 16 3S 0.00001 -0.32982 0.00001 0.00000 0.20483 17 3PX -0.36499 0.00001 -0.07979 0.00000 0.00000 18 3PY 0.00000 0.09331 0.00000 0.00000 0.27874 19 3PZ 0.00000 0.00000 0.00000 0.01047 0.00000 20 4XX 0.00000 0.02287 0.00000 0.00000 -0.02555 21 4YY 0.00000 -0.00604 0.00000 0.00000 0.01343 22 4ZZ 0.00000 0.02577 0.00000 0.00000 -0.02848 23 4XY 0.00585 0.00000 -0.01833 0.00000 0.00000 24 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4YZ 0.00000 0.00000 0.00000 -0.02052 0.00000 26 4 Si 1S 0.00000 -0.05787 0.00000 0.00000 0.03545 27 2S 0.00000 0.05706 0.00000 0.00000 -0.04340 28 2PX -0.06166 0.00000 -0.29969 0.00000 0.00000 29 2PY 0.00000 -0.12795 0.00000 0.00000 -0.24145 30 2PZ 0.00000 0.00000 0.00000 -0.28168 0.00000 31 3S -0.00006 -1.62156 0.00000 0.00000 0.97043 32 3PX 0.17043 -0.00001 1.33181 0.00000 0.00000 33 3PY 0.00002 0.61411 0.00000 0.00000 1.17524 34 3PZ 0.00000 0.00000 0.00000 1.25997 0.00000 35 4S 0.00006 1.97314 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0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 -0.02267 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 -0.02687 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00434 35 4S 0.00087 -0.02214 0.00000 0.00000 0.00000 36 4PX 0.00000 0.00000 -0.00280 0.00000 0.00000 37 4PY 0.00000 0.00000 0.00000 -0.00091 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00396 39 5XX 0.00006 -0.00481 0.00000 0.00000 0.00000 40 5YY 0.00006 -0.00607 0.00000 0.00000 0.00000 41 5ZZ 0.00005 -0.00198 0.00000 0.00000 0.00000 42 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.82112 32 3PX 0.00000 0.34104 33 3PY 0.00000 0.00000 0.38232 34 3PZ 0.00000 0.00000 0.00000 0.19221 35 4S 0.10061 0.00000 0.00000 0.00000 0.04032 36 4PX 0.00000 0.04244 0.00000 0.00000 0.00000 37 4PY 0.00000 0.00000 -0.00097 0.00000 0.00000 38 4PZ 0.00000 0.00000 0.00000 0.06314 0.00000 39 5XX -0.02379 0.00000 0.00000 0.00000 0.00649 40 5YY 0.00196 0.00000 0.00000 0.00000 -0.00609 41 5ZZ -0.04725 0.00000 0.00000 0.00000 -0.00331 42 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 4PX 0.06098 37 4PY 0.00000 0.00300 38 4PZ 0.00000 0.00000 0.04876 39 5XX 0.00000 0.00000 0.00000 0.01234 40 5YY 0.00000 0.00000 0.00000 -0.00271 0.00939 41 5ZZ 0.00000 0.00000 0.00000 0.00179 -0.00069 42 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 43 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 41 5ZZ 0.00634 42 5XY 0.00000 0.03645 43 5XZ 0.00000 0.00000 0.00000 44 5YZ 0.00000 0.00000 0.00000 0.00877 Gross orbital populations: 1 1 1 H 1S 0.50498 2 2S 0.57894 3 3PX 0.00384 4 3PY 0.00177 5 3PZ 0.00027 6 2 H 1S 0.50498 7 2S 0.57894 8 3PX 0.00384 9 3PY 0.00177 10 3PZ 0.00027 11 3 O 1S 1.99286 12 2S 0.93149 13 2PX 1.02910 14 2PY 0.95785 15 2PZ 0.83105 16 3S 0.95745 17 3PX 0.69935 18 3PY 0.47217 19 3PZ 0.61564 20 4XX -0.00992 21 4YY 0.01778 22 4ZZ -0.00536 23 4XY 0.00567 24 4XZ 0.00000 25 4YZ 0.00673 26 4 Si 1S 1.99873 27 2S 1.99088 28 2PX 1.98874 29 2PY 1.98939 30 2PZ 1.98572 31 3S 1.07786 32 3PX 0.67529 33 3PY 0.62580 34 3PZ 0.35750 35 4S 0.18388 36 4PX 0.12212 37 4PY 0.01199 38 4PZ 0.16738 39 5XX -0.00297 40 5YY 0.02929 41 5ZZ -0.05673 42 5XY 0.13824 43 5XZ 0.00000 44 5YZ 0.03544 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.834242 -0.043132 -0.018304 0.316990 2 H -0.043132 0.834243 -0.018303 0.316988 3 O -0.018304 -0.018303 7.951271 0.587190 4 Si 0.316990 0.316988 0.587190 12.097384 Mulliken charges: 1 1 H -0.089796 2 H -0.089796 3 O -0.501855 4 Si 0.681448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 3 O -0.501855 4 Si 0.501855 APT charges: 1 1 H -0.220137 2 H -0.220138 3 O -0.620843 4 Si 1.061118 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 3 O -0.620843 4 Si 0.620843 Electronic spatial extent (au): = 108.8154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -3.4340 Z= 0.0000 Tot= 3.4340 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.0712 YY= -21.4806 ZZ= -16.8491 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0625 YY= -2.3470 ZZ= 2.2845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8468 ZZZ= 0.0000 XYY= 0.0000 XXY= 1.5991 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.3656 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.6039 YYYY= -97.3467 ZZZZ= -18.8625 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -23.5132 XXZZ= -10.1591 YYZZ= -18.6251 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.205091228854D+01 E-N=-9.737340550561D+02 KE= 3.642252401975D+02 Symmetry A' KE= 3.361721987218D+02 Symmetry A" KE= 2.805304147569D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -66.174504 92.107198 2 O -19.123196 29.033455 3 O -5.326293 13.112941 4 O -3.689234 12.150944 5 O -3.682204 12.148800 6 O -3.681783 12.133841 7 O -0.924655 2.864783 8 O -0.526995 1.362512 9 O -0.396972 0.995982 10 O -0.353459 2.360036 11 O -0.317733 1.875577 12 O -0.284975 1.966552 13 V -0.077280 1.358139 14 V 0.002483 1.238016 15 V 0.060767 0.730857 16 V 0.136567 0.873972 17 V 0.145031 1.229934 18 V 0.215923 1.777193 19 V 0.234216 1.511902 20 V 0.365280 2.199754 21 V 0.539030 1.546781 22 V 0.615793 2.035998 23 V 0.634679 1.550834 24 V 0.649513 1.536768 25 V 0.839159 2.299562 26 V 0.961223 2.496497 27 V 1.006270 3.311983 28 V 1.017039 3.404179 29 V 1.125779 4.009120 30 V 1.154494 2.691717 31 V 1.214256 2.177357 32 V 1.827950 2.803071 33 V 1.836336 2.820564 34 V 1.900759 2.830791 35 V 2.008964 3.054450 36 V 2.078288 2.920787 37 V 2.103570 3.056306 38 V 2.188699 3.246559 39 V 2.192690 3.130483 40 V 2.510382 4.305395 41 V 2.724151 4.463094 42 V 2.771038 3.947746 43 V 2.996503 7.677733 44 V 3.609143 9.845097 Total kinetic energy from orbitals= 3.642252401975D+02 Exact polarizability: 23.281 0.000 28.112 0.000 0.000 16.820 Approx polarizability: 29.775 0.000 52.146 0.000 0.000 22.526 ******************************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 ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.23339 -0.19976 2 H 1 S Ryd( 2S) 0.00054 0.79835 3 H 1 px Ryd( 2p) 0.00135 2.38202 4 H 1 py Ryd( 2p) 0.00039 2.21609 5 H 1 pz Ryd( 2p) 0.00000 2.02685 6 H 2 S Val( 1S) 1.23338 -0.19976 7 H 2 S Ryd( 2S) 0.00054 0.79835 8 H 2 px Ryd( 2p) 0.00135 2.38202 9 H 2 py Ryd( 2p) 0.00039 2.21610 10 H 2 pz Ryd( 2p) 0.00000 2.02685 11 O 3 S Cor( 1S) 1.99995 -18.90106 12 O 3 S Val( 2S) 1.85224 -0.99035 13 O 3 S Ryd( 3S) 0.00182 1.35669 14 O 3 S Ryd( 4S) 0.00000 3.55206 15 O 3 px Val( 2p) 1.85446 -0.25927 16 O 3 px Ryd( 3p) 0.00192 1.04120 17 O 3 py Val( 2p) 1.73351 -0.33607 18 O 3 py Ryd( 3p) 0.00018 1.01004 19 O 3 pz Val( 2p) 1.54552 -0.25168 20 O 3 pz Ryd( 3p) 0.00000 0.95420 21 O 3 dxy Ryd( 3d) 0.00401 1.97472 22 O 3 dxz Ryd( 3d) 0.00000 1.82965 23 O 3 dyz Ryd( 3d) 0.00333 1.95148 24 O 3 dx2y2 Ryd( 3d) 0.00319 2.24425 25 O 3 dz2 Ryd( 3d) 0.00090 1.96115 26 Si 4 S Cor( 1S) 2.00000 -65.24821 27 Si 4 S Cor( 2S) 1.99940 -6.15230 28 Si 4 S Val( 3S) 0.93767 -0.27610 29 Si 4 S Ryd( 4S) 0.00212 0.33589 30 Si 4 S Ryd( 5S) 0.00002 2.77318 31 Si 4 px Cor( 2p) 1.99986 -3.67666 32 Si 4 px Val( 3p) 0.66281 0.03875 33 Si 4 px Ryd( 4p) 0.01011 0.23750 34 Si 4 py Cor( 2p) 1.99977 -3.67044 35 Si 4 py Val( 3p) 0.42688 0.06117 36 Si 4 py Ryd( 4p) 0.00339 0.28393 37 Si 4 pz Cor( 2p) 1.99956 -3.68670 38 Si 4 pz Val( 3p) 0.43861 -0.10672 39 Si 4 pz Ryd( 4p) 0.00432 0.21227 40 Si 4 dxy Ryd( 3d) 0.02664 1.08803 41 Si 4 dxz Ryd( 3d) 0.00000 0.60424 42 Si 4 dyz Ryd( 3d) 0.00867 0.76939 43 Si 4 dx2y2 Ryd( 3d) 0.00637 1.10472 44 Si 4 dz2 Ryd( 3d) 0.00144 0.83063 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.23566 0.00000 1.23339 0.00228 1.23566 H 2 -0.23566 0.00000 1.23338 0.00228 1.23566 O 3 -1.00104 1.99995 6.98573 0.01535 9.00104 Si 4 1.47236 9.99859 2.46597 0.06307 12.52764 ======================================================================= * Total * 0.00000 11.99854 11.91848 0.08298 24.00000 Natural Population -------------------------------------------------------- Core 11.99854 ( 99.9878% of 12) Valence 11.91848 ( 99.3206% of 12) Natural Minimal Basis 23.91702 ( 99.6542% of 24) Natural Rydberg Basis 0.08298 ( 0.3458% of 24) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.23) H 2 1S( 1.23) O 3 [core]2S( 1.85)2p( 5.13)3d( 0.01) Si 4 [core]3S( 0.94)3p( 1.53)3d( 0.04)4p( 0.02) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 23.63889 0.36111 6 5 0 1 2 1 0.05 2(2) 1.90 23.63889 0.36111 6 5 0 1 2 1 0.05 3(1) 1.80 23.76950 0.23050 6 4 0 2 0 0 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99854 ( 99.988% of 12) Valence Lewis 11.77096 ( 98.091% of 12) ================== ============================ Total Lewis 23.76950 ( 99.040% of 24) ----------------------------------------------------- Valence non-Lewis 0.18691 ( 0.779% of 24) Rydberg non-Lewis 0.04359 ( 0.182% of 24) ================== ============================ Total non-Lewis 0.23050 ( 0.960% of 24) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96766) BD ( 1) H 1 -Si 4 ( 61.18%) 0.7822* H 1 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 0.0281 0.0169 0.0000 ( 38.82%) 0.6230*Si 4 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 -0.6975 0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 0.0419 -0.0184 2. (1.96766) BD ( 1) H 2 -Si 4 ( 61.18%) 0.7822* H 2 s( 99.89%)p 0.00( 0.11%) 0.9995 0.0032 -0.0281 0.0169 0.0000 ( 38.82%) 0.6230*Si 4 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 0.5618 0.0175 0.0013 0.0000 0.6975 -0.0524 0.0000 -0.4258 0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 0.0419 -0.0184 3. (2.00000) BD ( 1) O 3 -Si 4 ( 77.44%) 0.8800* O 3 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9989 -0.0010 0.0000 0.0000 -0.0464 0.0000 0.0000 ( 22.56%) 0.4750*Si 4 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 4. (1.98987) BD ( 2) O 3 -Si 4 ( 80.36%) 0.8964* O 3 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 -0.5918 0.0281 0.0000 0.0000 0.0000 0.8041 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0433 0.0227 ( 19.64%) 0.4432*Si 4 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 -0.6053 0.0510 0.0043 0.0000 0.0000 0.0000 0.0000 -0.7830 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1158 0.0318 5. (1.99995) CR ( 1) O 3 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 6. (2.00000) CR ( 1)Si 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 0.0000 0.0000 0.0000 0.0000 7. (1.99940) CR ( 2)Si 4 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 8. (1.99986) CR ( 3)Si 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99977) CR ( 4)Si 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99956) CR ( 5)Si 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.98747) LP ( 1) O 3 s( 64.95%)p 0.54( 35.04%)d 0.00( 0.01%) -0.0001 0.8058 0.0166 0.0000 0.0000 0.0000 0.5919 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0077 0.0058 12. (1.85831) LP ( 2) O 3 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. (0.00067) RY*( 1) H 1 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 -0.4592 -0.0795 0.0000 14. (0.00014) RY*( 2) H 1 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 0.8145 0.3581 0.0000 15. (0.00000) RY*( 3) H 1 s( 1.00%)p99.28( 99.00%) 16. (0.00000) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 17. (0.00067) RY*( 1) H 2 s( 78.28%)p 0.28( 21.72%) 0.0114 0.8847 0.4592 -0.0796 0.0000 18. (0.00014) RY*( 2) H 2 s( 20.83%)p 3.80( 79.17%) -0.0304 0.4554 -0.8145 0.3581 0.0000 19. (0.00000) RY*( 3) H 2 s( 1.00%)p99.29( 99.00%) 20. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00208) RY*( 1) O 3 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 22. (0.00008) RY*( 2) O 3 s( 6.39%)p12.32( 78.72%)d 2.33( 14.89%) 23. (0.00002) RY*( 3) O 3 s( 0.97%)p14.47( 14.07%)d87.35( 84.96%) 24. (0.00000) RY*( 4) O 3 s( 99.95%)p 0.00( 0.05%)d 0.00( 0.00%) 25. (0.00000) RY*( 5) O 3 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 6) O 3 s( 0.00%)p 1.00( 9.03%)d10.08( 90.97%) 27. (0.00000) RY*( 7) O 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00000) RY*( 8) O 3 s( 0.00%)p 1.00( 0.21%)d99.99( 99.79%) 29. (0.00000) RY*( 9) O 3 s( 91.47%)p 0.08( 7.47%)d 0.01( 1.06%) 30. (0.00000) RY*(10) O 3 s( 1.16%)p 0.00( 0.00%)d85.52( 98.84%) 31. (0.03654) RY*( 1)Si 4 s( 0.00%)p 1.00( 31.70%)d 2.15( 68.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1633 0.5388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8265 0.0000 0.0000 0.0000 0.0000 32. (0.00316) RY*( 2)Si 4 s( 34.82%)p 1.70( 59.03%)d 0.18( 6.14%) 0.0000 0.0000 0.0123 0.5876 -0.0526 0.0000 0.0000 0.0000 0.0000 0.1109 0.7603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2072 -0.1361 33. (0.00004) RY*( 3)Si 4 s( 0.00%)p 1.00( 33.35%)d 2.00( 66.65%) 34. (0.00004) RY*( 4)Si 4 s( 0.98%)p 0.79( 0.77%)d99.77( 98.24%) 35. (0.00000) RY*( 5)Si 4 s( 0.00%)p 1.00( 68.57%)d 0.46( 31.43%) 36. (0.00000) RY*( 6)Si 4 s( 99.59%)p 0.00( 0.15%)d 0.00( 0.26%) 37. (0.00000) RY*( 7)Si 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 38. (0.00000) RY*( 8)Si 4 s( 0.00%)p 1.00( 70.45%)d 0.42( 29.55%) 39. (0.00000) RY*( 9)Si 4 s( 16.07%)p 0.03( 0.44%)d 5.20( 83.49%) 40. (0.00000) RY*(10)Si 4 s( 48.44%)p 0.86( 41.56%)d 0.21( 10.00%) 41. (0.07984) BD*( 1) H 1 -Si 4 ( 38.82%) 0.6230* H 1 s( 99.89%)p 0.00( 0.11%) -0.9995 -0.0032 -0.0281 -0.0169 0.0000 ( 61.18%) -0.7822*Si 4 s( 31.60%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 -0.5618 -0.0175 -0.0013 0.0000 0.6975 -0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 0.0000 -0.1037 0.0000 0.0000 -0.0419 0.0184 42. (0.07984) BD*( 1) H 2 -Si 4 ( 38.82%) 0.6230* H 2 s( 99.89%)p 0.00( 0.11%) -0.9995 -0.0032 0.0281 -0.0169 0.0000 ( 61.18%) -0.7822*Si 4 s( 31.59%)p 2.12( 67.12%)d 0.04( 1.28%) 0.0000 0.0000 -0.5618 -0.0175 -0.0013 0.0000 -0.6975 0.0524 0.0000 0.4258 -0.0249 0.0000 0.0000 0.0000 0.1037 0.0000 0.0000 -0.0419 0.0184 43. (0.00040) BD*( 1) O 3 -Si 4 ( 22.56%) 0.4750* O 3 s( 0.00%)p 1.00( 99.79%)d 0.00( 0.21%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9989 0.0010 0.0000 0.0000 0.0464 0.0000 0.0000 ( 77.44%) -0.8800*Si 4 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 44. (0.02684) BD*( 2) O 3 -Si 4 ( 19.64%) 0.4432* O 3 s( 35.10%)p 1.84( 64.66%)d 0.01( 0.24%) 0.0000 0.5918 -0.0281 0.0000 0.0000 0.0000 -0.8041 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0433 -0.0227 ( 80.36%) -0.8964*Si 4 s( 36.90%)p 1.67( 61.66%)d 0.04( 1.44%) 0.0000 0.0000 0.6053 -0.0510 -0.0043 0.0000 0.0000 0.0000 0.0000 0.7830 -0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1158 -0.0318 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) H 1 -Si 4 90.0 34.2 -- -- -- 90.0 211.9 2.3 2. BD ( 1) H 2 -Si 4 90.0 145.8 -- -- -- 90.0 328.1 2.3 3. BD ( 1) O 3 -Si 4 90.0 270.0 0.0 0.0 90.0 0.0 0.0 90.0 11. LP ( 1) O 3 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) O 3 -- -- 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) H 1 -Si 4 / 21. RY*( 1) O 3 1.02 1.62 0.037 1. BD ( 1) H 1 -Si 4 / 31. RY*( 1)Si 4 0.63 1.28 0.025 1. BD ( 1) H 1 -Si 4 / 42. BD*( 1) H 2 -Si 4 6.42 0.70 0.061 1. BD ( 1) H 1 -Si 4 / 44. BD*( 2) O 3 -Si 4 7.17 0.75 0.065 2. BD ( 1) H 2 -Si 4 / 21. RY*( 1) O 3 1.02 1.62 0.037 2. BD ( 1) H 2 -Si 4 / 31. RY*( 1)Si 4 0.63 1.28 0.025 2. BD ( 1) H 2 -Si 4 / 41. BD*( 1) H 1 -Si 4 6.42 0.70 0.061 2. BD ( 1) H 2 -Si 4 / 44. BD*( 2) O 3 -Si 4 7.17 0.75 0.065 4. BD ( 2) O 3 -Si 4 / 32. RY*( 2)Si 4 0.56 1.23 0.024 4. BD ( 2) O 3 -Si 4 / 41. BD*( 1) H 1 -Si 4 1.57 1.07 0.037 4. BD ( 2) O 3 -Si 4 / 42. BD*( 1) H 2 -Si 4 1.57 1.07 0.037 5. CR ( 1) O 3 / 32. RY*( 2)Si 4 0.91 19.30 0.118 7. CR ( 2)Si 4 / 44. BD*( 2) O 3 -Si 4 2.18 6.43 0.106 9. CR ( 4)Si 4 / 44. BD*( 2) O 3 -Si 4 0.70 3.95 0.047 10. CR ( 5)Si 4 / 43. BD*( 1) O 3 -Si 4 0.91 3.66 0.051 11. LP ( 1) O 3 / 32. RY*( 2)Si 4 2.01 1.11 0.042 11. LP ( 1) O 3 / 41. BD*( 1) H 1 -Si 4 0.76 0.94 0.024 11. LP ( 1) O 3 / 42. BD*( 1) H 2 -Si 4 0.76 0.94 0.024 12. LP ( 2) O 3 / 26. RY*( 6) O 3 0.61 2.13 0.033 12. LP ( 2) O 3 / 31. RY*( 1)Si 4 8.84 1.07 0.089 12. LP ( 2) O 3 / 38. RY*( 8)Si 4 2.48 0.72 0.039 12. LP ( 2) O 3 / 41. BD*( 1) H 1 -Si 4 12.28 0.49 0.070 12. LP ( 2) O 3 / 42. BD*( 1) H 2 -Si 4 12.28 0.49 0.070 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OSi) 1. BD ( 1) H 1 -Si 4 1.96766 -0.46928 44(g),42(g),21(v),31(g) 2. BD ( 1) H 2 -Si 4 1.96766 -0.46928 44(g),41(g),21(v),31(g) 3. BD ( 1) O 3 -Si 4 2.00000 -0.31945 4. BD ( 2) O 3 -Si 4 1.98987 -0.84038 41(g),42(g),32(g) 5. CR ( 1) O 3 1.99995 -18.90139 32(v) 6. CR ( 1)Si 4 2.00000 -65.24821 7. CR ( 2)Si 4 1.99940 -6.15225 44(g) 8. CR ( 3)Si 4 1.99986 -3.67666 9. CR ( 4)Si 4 1.99977 -3.67044 44(g) 10. CR ( 5)Si 4 1.99956 -3.68670 43(g) 11. LP ( 1) O 3 1.98747 -0.71521 32(v),42(v),41(v) 12. LP ( 2) O 3 1.85831 -0.26046 41(v),42(v),31(v),38(v) 26(g) 13. RY*( 1) H 1 0.00067 1.18822 14. RY*( 2) H 1 0.00014 2.12181 15. RY*( 3) H 1 0.00000 2.08404 16. RY*( 4) H 1 0.00000 2.02685 17. RY*( 1) H 2 0.00067 1.18823 18. RY*( 2) H 2 0.00014 2.12181 19. RY*( 3) H 2 0.00000 2.08404 20. RY*( 4) H 2 0.00000 2.02685 21. RY*( 1) O 3 0.00208 1.14739 22. RY*( 2) O 3 0.00008 1.13384 23. RY*( 3) O 3 0.00002 2.27086 24. RY*( 4) O 3 0.00000 3.55832 25. RY*( 5) O 3 0.00000 0.95422 26. RY*( 6) O 3 0.00000 1.86972 27. RY*( 7) O 3 0.00000 1.82965 28. RY*( 8) O 3 0.00000 1.95301 29. RY*( 9) O 3 0.00000 1.30202 30. RY*( 10) O 3 0.00000 1.86133 31. RY*( 1)Si 4 0.03654 0.81059 32. RY*( 2)Si 4 0.00316 0.39380 33. RY*( 3)Si 4 0.00004 0.58773 34. RY*( 4)Si 4 0.00004 1.01944 35. RY*( 5)Si 4 0.00000 0.38334 36. RY*( 6)Si 4 0.00000 2.72214 37. RY*( 7)Si 4 0.00000 0.60424 38. RY*( 8)Si 4 0.00000 0.46222 39. RY*( 9)Si 4 0.00000 0.74721 40. RY*( 10)Si 4 0.00000 0.35753 41. BD*( 1) H 1 -Si 4 0.07984 0.22903 42. BD*( 1) H 2 -Si 4 0.07984 0.22903 43. BD*( 1) O 3 -Si 4 0.00040 -0.02990 44. BD*( 2) O 3 -Si 4 0.02684 0.27781 ------------------------------- Total Lewis 23.76950 ( 99.0396%) Valence non-Lewis 0.18691 ( 0.7788%) Rydberg non-Lewis 0.04359 ( 0.1816%) ------------------------------- Total unit 1 24.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.0974 -4.3826 0.0033 0.0049 0.0053 5.9137 Low frequencies --- 698.6269 712.0964 1037.9816 Diagonal vibrational polarizability: 4.2372999 2.8286505 3.2316338 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 -- 698.6269 712.0964 1037.9816 Red. masses -- 1.2085 1.2622 1.0733 Frc consts -- 0.3475 0.3771 0.6813 IR Inten -- 58.6111 61.2043 55.3456 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.70 0.34 -0.62 0.00 -0.39 0.59 0.00 2 1 0.00 0.00 0.70 0.34 0.62 0.00 0.39 0.59 0.00 3 8 0.00 0.00 0.05 0.09 0.00 0.00 0.00 -0.07 0.00 4 14 0.00 0.00 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 4 5 6 A' A' A' Frequencies -- 1219.2337 2230.7242 2247.7332 Red. masses -- 10.3848 1.0333 1.0568 Frc consts -- 9.0954 3.0295 3.1457 IR Inten -- 64.9588 49.9752 185.7008 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 0.21 0.00 0.59 0.39 0.00 0.59 0.39 0.00 2 1 0.44 0.21 0.00 -0.59 0.39 0.00 0.59 -0.39 0.00 3 8 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 14 0.00 -0.37 0.00 0.00 -0.03 0.00 -0.04 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 14 and mass 27.97693 Molecular mass: 45.98749 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.89161 98.59613 109.48774 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) 7.95235 0.87847 0.79108 Rotational constants (GHZ): 165.70020 18.30438 16.48350 Zero-point vibrational energy 48726.3 (Joules/Mol) 11.64586 (Kcal/Mol) Vibrational temperatures: 1005.17 1024.55 1493.42 1754.20 3209.51 (Kelvin) 3233.98 Zero-point correction= 0.018559 (Hartree/Particle) Thermal correction to Energy= 0.021660 Thermal correction to Enthalpy= 0.022604 Thermal correction to Gibbs Free Energy= -0.004727 Sum of electronic and zero-point Energies= -365.881455 Sum of electronic and thermal Energies= -365.878354 Sum of electronic and thermal Enthalpies= -365.877410 Sum of electronic and thermal Free Energies= -365.904741 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.592 8.139 57.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.403 Rotational 0.889 2.981 19.403 Vibrational 11.815 2.178 0.719 Q Log10(Q) Ln(Q) Total Bot 0.149444D+03 2.174479 5.006923 Total V=0 0.513975D+11 10.710942 24.662855 Vib (Bot) 0.314094D-08 -8.502941 -19.578745 Vib (V=0) 0.108024D+01 0.033522 0.077188 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122579D+08 7.088415 16.321678 Rotational 0.388155D+04 3.589005 8.263990 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000001885 -0.000000262 0.000000000 2 1 0.000001398 0.000000377 0.000000000 3 8 -0.000000835 -0.000023011 0.000000000 4 14 0.000001321 0.000022897 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023011 RMS 0.000009407 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023013 RMS 0.000008784 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18456 R2 0.00100 0.18456 R3 0.00401 0.00401 0.57161 A1 0.00347 0.00347 -0.01058 0.07093 A2 -0.00133 -0.00213 0.00529 -0.03547 0.07740 A3 -0.00213 -0.00133 0.00529 -0.03547 -0.04194 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.07740 D1 0.00000 0.04160 ITU= 0 Eigenvalues --- 0.04160 0.10556 0.11933 0.18357 0.18595 Eigenvalues --- 0.57205 Angle between quadratic step and forces= 27.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 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 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R2 2.80911 0.00000 0.00000 -0.00001 -0.00001 2.80911 R3 2.89454 -0.00002 0.00000 -0.00004 -0.00004 2.89450 A1 1.94929 0.00000 0.00000 -0.00002 -0.00002 1.94927 A2 2.16694 0.00000 0.00000 0.00002 0.00002 2.16696 A3 2.16696 0.00000 0.00000 0.00000 0.00000 2.16696 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-5.109766D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.4865 -DE/DX = 0.0 ! ! R2 R(2,4) 1.4865 -DE/DX = 0.0 ! ! R3 R(3,4) 1.5317 -DE/DX = 0.0 ! ! A1 A(1,4,2) 111.686 -DE/DX = 0.0 ! ! A2 A(1,4,3) 124.1565 -DE/DX = 0.0 ! ! A3 A(2,4,3) 124.1576 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-113|Freq|RB3LYP|6-31G(d,p)|H2O1Si1|XX516|22 -Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|H,1.2272660902,-1.2439339846,0 .|H,-1.2329227922,-1.2384960033,0.|O,0.002416606,1.1251280883,0.|Si,-0 .000983604,-0.4065918504,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-3 65.900014|RMSD=5.737e-010|RMSF=9.407e-006|ZeroPoint=0.0185589|Thermal= 0.0216602|Dipole=-0.0030055,-1.351021,0.|DipoleDeriv=-0.295732,0.00790 07,0.,0.0587394,-0.2411335,0.,0.,0.,-0.1235469,-0.296027,-0.0076553,0. ,-0.0584959,-0.2408401,0.,0.,0.,-0.1235457,-0.6950413,0.0002878,0.,0.0 002902,-0.5661086,0.,0.,0.,-0.6013786,1.2868003,-0.0005332,0.,-0.00053 36,1.0480822,0.,0.,0.,0.8484711|Polar=23.2810597,0.0108036,28.1118843, 0.,0.,16.8203762|PG=CS [SG(H2O1Si1)]|NImag=0||0.13640054,-0.07234310,0 .07593903,0.,0.,0.00769389,-0.00653072,-0.00613063,0.,0.13703940,0.006 19107,0.00713336,0.,0.07207301,0.07530013,0.,0.,0.00769778,0.,0.,0.007 69389,0.00804204,0.01226679,0.,0.00798703,-0.01233273,0.,0.02850154,0. 00011282,-0.00695552,0.,-0.00017909,-0.00689994,0.,0.00120506,0.571606 14,0.,0.,0.00838901,0.,0.,0.00838879,0.,0.,0.00915995,-0.13791187,0.06 620694,0.,-0.13849571,-0.06593136,0.,-0.04453061,-0.00113879,0.,0.3209 3819,0.06603921,-0.07611687,0.,-0.06576330,-0.07553355,0.,-0.00113912, -0.55775067,0.,0.00086320,0.70940110,0.,0.,-0.02378068,0.,0.,-0.023780 46,0.,0.,-0.02593775,0.,0.,0.07349890||0.00000188,0.00000026,0.,-0.000 00140,-0.00000038,0.,0.00000084,0.00002301,0.,-0.00000132,-0.00002290, 0.|||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 22 18:19:06 2017.