Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5968. 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 27-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\al7215\1stYearLab\al7215_SiH4_optf_pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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; ----------------- SiH4 Optimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -0.4644 0.01548 0. H 0.02559 -1.37046 0. H 0.02561 0.70844 1.20025 H 0.02561 0.70844 -1.20025 H -1.9344 0.0155 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.47 estimate D2E/DX2 ! ! R2 R(1,3) 1.47 estimate D2E/DX2 ! ! R3 R(1,4) 1.47 estimate D2E/DX2 ! ! R4 R(1,5) 1.47 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.464396 0.015480 0.000000 2 1 0 0.025587 -1.370455 0.000000 3 1 0 0.025612 0.708438 1.200250 4 1 0 0.025612 0.708438 -1.200250 5 1 0 -1.934396 0.015498 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.470000 0.000000 3 H 1.470000 2.400500 0.000000 4 H 1.470000 2.400500 2.400500 0.000000 5 H 1.470000 2.400500 2.400500 2.400500 0.000000 Stoichiometry H4Si Framework group T[O(Si),X(H4)] Deg. of freedom 0 Full point group T NOp 12 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.848705 0.848705 0.848705 3 1 0 -0.848705 -0.848705 0.848705 4 1 0 -0.848705 0.848705 -0.848705 5 1 0 0.848705 -0.848705 -0.848705 --------------------------------------------------------------------- Rotational constants (GHZ): 87.0219218 87.0219218 87.0219218 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted cartesian basis functions of B3 symmetry. There are 12 symmetry adapted basis functions of A symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of B3 symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.4817997245 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.78D-02 NBF= 12 9 9 9 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 12 9 9 9 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) (T) (T) (T) (A) (T) (T) (T) Virtual (T) (T) (T) (A) (A) (T) (T) (T) (E) (E) (T) (T) (T) (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=1194022. 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) = -291.887718292 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (T) (T) (T) (A) (T) (T) (T) Virtual (T) (T) (T) (A) (A) (T) (T) (T) (E) (E) (T) (T) (T) (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -66.12124 -5.27731 -3.63526 -3.63526 -3.63526 Alpha occ. eigenvalues -- -0.54952 -0.35300 -0.35300 -0.35300 Alpha virt. eigenvalues -- 0.05202 0.05202 0.05202 0.12959 0.22011 Alpha virt. eigenvalues -- 0.23542 0.23542 0.23542 0.55549 0.55549 Alpha virt. eigenvalues -- 0.65854 0.65854 0.65854 0.97940 1.14419 Alpha virt. eigenvalues -- 1.14419 1.14419 1.97497 1.97497 1.97497 Alpha virt. eigenvalues -- 2.18175 2.18175 2.18175 2.24535 2.24535 Alpha virt. eigenvalues -- 2.44926 2.78517 2.78517 2.78517 3.03621 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (A)--O (T)--O (T)--O (T)--O Eigenvalues -- -66.12124 -5.27731 -3.63526 -3.63526 -3.63526 1 1 Si 1S 0.99660 -0.26804 0.00000 0.00000 0.00000 2 2S 0.01293 1.02331 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99143 4 2PY 0.00000 0.00000 0.00000 0.99143 0.00000 5 2PZ 0.00000 0.00000 0.99143 0.00000 0.00000 6 3S -0.02766 0.07884 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03165 8 3PY 0.00000 0.00000 0.00000 0.03165 0.00000 9 3PZ 0.00000 0.00000 0.03165 0.00000 0.00000 10 4S 0.00421 -0.01629 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00786 12 4PY 0.00000 0.00000 0.00000 -0.00786 0.00000 13 4PZ 0.00000 0.00000 -0.00786 0.00000 0.00000 14 5XX 0.00974 -0.01953 0.00000 0.00000 0.00000 15 5YY 0.00974 -0.01953 0.00000 0.00000 0.00000 16 5ZZ 0.00974 -0.01953 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00094 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00094 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00094 20 2 H 1S 0.00014 -0.00062 -0.00036 -0.00036 -0.00036 21 2S 0.00007 0.00011 -0.00054 -0.00054 -0.00054 22 3PX 0.00009 -0.00025 -0.00011 -0.00011 -0.00047 23 3PY 0.00009 -0.00025 -0.00011 -0.00047 -0.00011 24 3PZ 0.00009 -0.00025 -0.00047 -0.00011 -0.00011 25 3 H 1S 0.00014 -0.00062 -0.00036 0.00036 0.00036 26 2S 0.00007 0.00011 -0.00054 0.00054 0.00054 27 3PX -0.00009 0.00025 0.00011 -0.00011 -0.00047 28 3PY -0.00009 0.00025 0.00011 -0.00047 -0.00011 29 3PZ 0.00009 -0.00025 -0.00047 0.00011 0.00011 30 4 H 1S 0.00014 -0.00062 0.00036 -0.00036 0.00036 31 2S 0.00007 0.00011 0.00054 -0.00054 0.00054 32 3PX -0.00009 0.00025 -0.00011 0.00011 -0.00047 33 3PY 0.00009 -0.00025 0.00011 -0.00047 0.00011 34 3PZ -0.00009 0.00025 -0.00047 0.00011 -0.00011 35 5 H 1S 0.00014 -0.00062 0.00036 0.00036 -0.00036 36 2S 0.00007 0.00011 0.00054 0.00054 -0.00054 37 3PX 0.00009 -0.00025 0.00011 0.00011 -0.00047 38 3PY -0.00009 0.00025 -0.00011 -0.00047 0.00011 39 3PZ -0.00009 0.00025 -0.00047 -0.00011 0.00011 6 7 8 9 10 (A)--O (T)--O (T)--O (T)--O (T)--V Eigenvalues -- -0.54952 -0.35300 -0.35300 -0.35300 0.05202 1 1 Si 1S 0.05934 0.00000 0.00000 0.00000 0.00000 2 2S -0.27562 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.17108 0.00000 0.00000 4 2PY 0.00000 -0.17108 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.17108 -0.09537 6 3S 0.58182 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.40196 0.00000 0.00000 8 3PY 0.00000 0.40196 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.40196 0.30117 10 4S 0.13587 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.08927 0.00000 0.00000 12 4PY 0.00000 0.08927 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.08927 1.33674 14 5XX -0.01333 0.00000 0.00000 0.00000 0.00000 15 5YY -0.01333 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.01333 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.07517 -0.14338 18 5XZ 0.00000 0.07517 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.07517 0.00000 0.00000 20 2 H 1S 0.12953 0.17331 0.17331 0.17331 -0.08938 21 2S 0.08817 0.18970 0.18970 0.18970 -0.65877 22 3PX -0.00657 -0.00465 -0.00107 -0.00465 -0.00556 23 3PY -0.00657 -0.00107 -0.00465 -0.00465 -0.00556 24 3PZ -0.00657 -0.00465 -0.00465 -0.00107 0.01255 25 3 H 1S 0.12953 -0.17331 -0.17331 0.17331 -0.08938 26 2S 0.08817 -0.18970 -0.18970 0.18970 -0.65877 27 3PX 0.00657 -0.00465 -0.00107 0.00465 0.00556 28 3PY 0.00657 -0.00107 -0.00465 0.00465 0.00556 29 3PZ -0.00657 0.00465 0.00465 -0.00107 0.01255 30 4 H 1S 0.12953 0.17331 -0.17331 -0.17331 0.08938 31 2S 0.08817 0.18970 -0.18970 -0.18970 0.65877 32 3PX 0.00657 0.00465 -0.00107 -0.00465 -0.00556 33 3PY -0.00657 -0.00107 0.00465 0.00465 0.00556 34 3PZ 0.00657 0.00465 -0.00465 -0.00107 0.01255 35 5 H 1S 0.12953 -0.17331 0.17331 -0.17331 0.08938 36 2S 0.08817 -0.18970 0.18970 -0.18970 0.65877 37 3PX -0.00657 0.00465 -0.00107 0.00465 0.00556 38 3PY 0.00657 -0.00107 0.00465 -0.00465 -0.00556 39 3PZ 0.00657 -0.00465 0.00465 -0.00107 0.01255 11 12 13 14 15 (T)--V (T)--V (A)--V (A)--V (T)--V Eigenvalues -- 0.05202 0.05202 0.12959 0.22011 0.23542 1 1 Si 1S 0.00000 0.00000 0.07575 -0.01242 0.00000 2 2S 0.00000 0.00000 -0.17613 -0.13055 0.00000 3 2PX -0.09537 0.00000 0.00000 0.00000 -0.28943 4 2PY 0.00000 -0.09537 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.66689 -0.93722 0.00000 7 3PX 0.30117 0.00000 0.00000 0.00000 1.29582 8 3PY 0.00000 0.30117 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.27607 3.92318 0.00000 11 4PX 1.33674 0.00000 0.00000 0.00000 -0.95952 12 4PY 0.00000 1.33674 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.03934 0.05177 0.00000 15 5YY 0.00000 0.00000 -0.03934 0.05177 0.00000 16 5ZZ 0.00000 0.00000 -0.03934 0.05177 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.14338 0.00000 0.00000 0.00000 19 5YZ -0.14338 0.00000 0.00000 0.00000 -0.01397 20 2 H 1S -0.08938 -0.08938 -0.07862 -0.14709 0.01637 21 2S -0.65877 -0.65877 -0.46703 -1.12827 -0.18939 22 3PX 0.01255 -0.00556 -0.00907 0.00591 -0.00097 23 3PY -0.00556 0.01255 -0.00907 0.00591 -0.01170 24 3PZ -0.00556 -0.00556 -0.00907 0.00591 -0.01170 25 3 H 1S 0.08938 0.08938 -0.07862 -0.14709 -0.01637 26 2S 0.65877 0.65877 -0.46703 -1.12827 0.18939 27 3PX 0.01255 -0.00556 0.00907 -0.00591 -0.00097 28 3PY -0.00556 0.01255 0.00907 -0.00591 -0.01170 29 3PZ 0.00556 0.00556 -0.00907 0.00591 0.01170 30 4 H 1S 0.08938 -0.08938 -0.07862 -0.14709 -0.01637 31 2S 0.65877 -0.65877 -0.46703 -1.12827 0.18939 32 3PX 0.01255 0.00556 0.00907 -0.00591 -0.00097 33 3PY 0.00556 0.01255 -0.00907 0.00591 0.01170 34 3PZ -0.00556 0.00556 0.00907 -0.00591 -0.01170 35 5 H 1S -0.08938 0.08938 -0.07862 -0.14709 0.01637 36 2S -0.65877 0.65877 -0.46703 -1.12827 -0.18939 37 3PX 0.01255 0.00556 -0.00907 0.00591 -0.00097 38 3PY 0.00556 0.01255 0.00907 -0.00591 0.01170 39 3PZ 0.00556 -0.00556 0.00907 -0.00591 0.01170 16 17 18 19 20 (T)--V (T)--V (E)--V (E)--V (T)--V Eigenvalues -- 0.23542 0.23542 0.55549 0.55549 0.65854 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.03449 4 2PY 0.00000 -0.28943 0.00000 0.00000 0.00000 5 2PZ -0.28943 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.02449 8 3PY 0.00000 1.29582 0.00000 0.00000 0.00000 9 3PZ 1.29582 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 1.04639 12 4PY 0.00000 -0.95952 0.00000 0.00000 0.00000 13 4PZ -0.95952 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.47189 0.83123 0.00000 15 5YY 0.00000 0.00000 -0.48392 -0.82428 0.00000 16 5ZZ 0.00000 0.00000 0.95581 -0.00694 0.00000 17 5XY -0.01397 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.01397 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.88003 20 2 H 1S 0.01637 0.01637 0.00000 0.00000 0.25528 21 2S -0.18939 -0.18939 0.00000 0.00000 -0.88917 22 3PX -0.01170 -0.01170 -0.02565 0.04518 -0.02280 23 3PY -0.01170 -0.00097 -0.02630 -0.04480 0.00241 24 3PZ -0.00097 -0.01170 0.05195 -0.00038 0.00241 25 3 H 1S 0.01637 -0.01637 0.00000 0.00000 -0.25528 26 2S -0.18939 0.18939 0.00000 0.00000 0.88917 27 3PX 0.01170 -0.01170 0.02565 -0.04518 -0.02280 28 3PY 0.01170 -0.00097 0.02630 0.04480 0.00241 29 3PZ -0.00097 0.01170 0.05195 -0.00038 -0.00241 30 4 H 1S -0.01637 0.01637 0.00000 0.00000 -0.25528 31 2S 0.18939 -0.18939 0.00000 0.00000 0.88917 32 3PX -0.01170 0.01170 0.02565 -0.04518 -0.02280 33 3PY 0.01170 -0.00097 -0.02630 -0.04480 -0.00241 34 3PZ -0.00097 0.01170 -0.05195 0.00038 0.00241 35 5 H 1S -0.01637 -0.01637 0.00000 0.00000 0.25528 36 2S 0.18939 0.18939 0.00000 0.00000 -0.88917 37 3PX 0.01170 0.01170 -0.02565 0.04518 -0.02280 38 3PY -0.01170 -0.00097 0.02630 0.04480 -0.00241 39 3PZ -0.00097 -0.01170 -0.05195 0.00038 -0.00241 21 22 23 24 25 (T)--V (T)--V (A)--V (T)--V (T)--V Eigenvalues -- 0.65854 0.65854 0.97940 1.14419 1.14419 1 1 Si 1S 0.00000 0.00000 -0.02880 0.00000 0.00000 2 2S 0.00000 0.00000 0.08867 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.10582 4 2PY 0.03449 0.00000 0.00000 0.10582 0.00000 5 2PZ 0.00000 0.03449 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.64692 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.31684 8 3PY -0.02449 0.00000 0.00000 -0.31684 0.00000 9 3PZ 0.00000 -0.02449 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 3.19105 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.40400 12 4PY 1.04639 0.00000 0.00000 0.40400 0.00000 13 4PZ 0.00000 1.04639 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.07683 0.00000 0.00000 15 5YY 0.00000 0.00000 0.07683 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.07683 0.00000 0.00000 17 5XY 0.00000 0.88003 0.00000 0.00000 0.00000 18 5XZ 0.88003 0.00000 0.00000 -0.60677 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.60677 20 2 H 1S 0.25528 0.25528 0.69956 0.67104 0.67104 21 2S -0.88917 -0.88917 -1.50999 -0.59441 -0.59441 22 3PX 0.00241 0.00241 -0.01272 0.01342 0.05118 23 3PY -0.02280 0.00241 -0.01272 0.05118 0.01342 24 3PZ 0.00241 -0.02280 -0.01272 0.01342 0.01342 25 3 H 1S -0.25528 0.25528 0.69956 -0.67104 -0.67104 26 2S 0.88917 -0.88917 -1.50999 0.59441 0.59441 27 3PX 0.00241 -0.00241 0.01272 0.01342 0.05118 28 3PY -0.02280 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0.00019 0.00070 0.00070 -0.00016 0.00115 38 3PY -0.00019 -0.00070 -0.00016 0.00070 0.00133 39 3PZ -0.00019 -0.00016 -0.00070 0.00070 0.00133 21 22 23 24 25 21 2S 0.23147 22 3PX -0.00509 0.00018 23 3PY -0.00509 0.00015 0.00018 24 3PZ -0.00509 0.00015 0.00015 0.00018 25 3 H 1S -0.04291 -0.00133 -0.00133 0.00115 0.21378 26 2S -0.05643 -0.00075 -0.00075 0.00196 0.22011 27 3PX 0.00075 -0.00008 -0.00011 -0.00004 0.00529 28 3PY 0.00075 -0.00011 -0.00008 -0.00004 0.00529 29 3PZ 0.00196 0.00004 0.00004 0.00000 -0.00529 30 4 H 1S -0.04291 -0.00133 0.00115 -0.00133 -0.02652 31 2S -0.05643 -0.00075 0.00196 -0.00075 -0.04291 32 3PX 0.00075 -0.00008 -0.00004 -0.00011 -0.00115 33 3PY 0.00196 0.00004 0.00000 0.00004 -0.00133 34 3PZ 0.00075 -0.00011 -0.00004 -0.00008 0.00133 35 5 H 1S -0.04291 0.00115 -0.00133 -0.00133 -0.02652 36 2S -0.05643 0.00196 -0.00075 -0.00075 -0.04291 37 3PX 0.00196 0.00000 0.00004 0.00004 -0.00133 38 3PY 0.00075 -0.00004 -0.00008 -0.00011 -0.00115 39 3PZ 0.00075 -0.00004 -0.00011 -0.00008 0.00133 26 27 28 29 30 26 2S 0.23147 27 3PX 0.00509 0.00018 28 3PY 0.00509 0.00015 0.00018 29 3PZ -0.00509 -0.00015 -0.00015 0.00018 30 4 H 1S -0.04291 -0.00115 0.00133 -0.00133 0.21378 31 2S -0.05643 -0.00196 0.00075 -0.00075 0.22011 32 3PX -0.00196 0.00000 0.00004 -0.00004 0.00529 33 3PY -0.00075 -0.00004 -0.00008 0.00011 -0.00529 34 3PZ 0.00075 0.00004 0.00011 -0.00008 0.00529 35 5 H 1S -0.04291 0.00133 -0.00115 -0.00133 -0.02652 36 2S -0.05643 0.00075 -0.00196 -0.00075 -0.04291 37 3PX -0.00075 -0.00008 -0.00004 0.00011 -0.00133 38 3PY -0.00196 0.00004 0.00000 -0.00004 0.00133 39 3PZ 0.00075 0.00011 0.00004 -0.00008 -0.00115 31 32 33 34 35 31 2S 0.23147 32 3PX 0.00509 0.00018 33 3PY -0.00509 -0.00015 0.00018 34 3PZ 0.00509 0.00015 -0.00015 0.00018 35 5 H 1S -0.04291 0.00133 -0.00133 -0.00115 0.21378 36 2S -0.05643 0.00075 -0.00075 -0.00196 0.22011 37 3PX -0.00075 -0.00008 0.00011 -0.00004 -0.00529 38 3PY 0.00075 0.00011 -0.00008 0.00004 0.00529 39 3PZ -0.00196 0.00004 -0.00004 0.00000 0.00529 36 37 38 39 36 2S 0.23147 37 3PX -0.00509 0.00018 38 3PY 0.00509 -0.00015 0.00018 39 3PZ 0.00509 -0.00015 0.00015 0.00018 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.13714 2 2S -0.14014 2.24660 3 2PX 0.00000 0.00000 2.02441 4 2PY 0.00000 0.00000 0.00000 2.02441 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.02441 6 3S -0.00011 -0.04508 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02094 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02094 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02094 10 4S 0.00098 -0.02619 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00323 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00323 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00323 14 5XX 0.00006 -0.00508 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00508 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00508 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00001 -0.00129 -0.00085 -0.00085 -0.00085 21 2S 0.00015 -0.00606 -0.00212 -0.00212 -0.00212 22 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 23 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 24 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 25 3 H 1S 0.00001 -0.00129 -0.00085 -0.00085 -0.00085 26 2S 0.00015 -0.00606 -0.00212 -0.00212 -0.00212 27 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 28 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 29 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 30 4 H 1S 0.00001 -0.00129 -0.00085 -0.00085 -0.00085 31 2S 0.00015 -0.00606 -0.00212 -0.00212 -0.00212 32 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 33 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 34 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 35 5 H 1S 0.00001 -0.00129 -0.00085 -0.00085 -0.00085 36 2S 0.00015 -0.00606 -0.00212 -0.00212 -0.00212 37 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 38 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 39 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 6 7 8 9 10 6 3S 0.69099 7 3PX 0.00000 0.32515 8 3PY 0.00000 0.00000 0.32515 9 3PZ 0.00000 0.00000 0.00000 0.32515 10 4S 0.13050 0.00000 0.00000 0.00000 0.03749 11 4PX 0.00000 0.04706 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04706 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04706 0.00000 14 5XX -0.01404 0.00000 0.00000 0.00000 -0.00171 15 5YY -0.01404 0.00000 0.00000 0.00000 -0.00171 16 5ZZ -0.01404 0.00000 0.00000 0.00000 -0.00171 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03328 0.03004 0.03004 0.03004 0.00910 21 2S 0.05052 0.04278 0.04278 0.04278 0.01449 22 3PX 0.00072 0.00001 0.00042 0.00042 0.00008 23 3PY 0.00072 0.00042 0.00001 0.00042 0.00008 24 3PZ 0.00072 0.00042 0.00042 0.00001 0.00008 25 3 H 1S 0.03328 0.03004 0.03004 0.03004 0.00910 26 2S 0.05052 0.04278 0.04278 0.04278 0.01449 27 3PX 0.00072 0.00001 0.00042 0.00042 0.00008 28 3PY 0.00072 0.00042 0.00001 0.00042 0.00008 29 3PZ 0.00072 0.00042 0.00042 0.00001 0.00008 30 4 H 1S 0.03328 0.03004 0.03004 0.03004 0.00910 31 2S 0.05052 0.04278 0.04278 0.04278 0.01449 32 3PX 0.00072 0.00001 0.00042 0.00042 0.00008 33 3PY 0.00072 0.00042 0.00001 0.00042 0.00008 34 3PZ 0.00072 0.00042 0.00042 0.00001 0.00008 35 5 H 1S 0.03328 0.03004 0.03004 0.03004 0.00910 36 2S 0.05052 0.04278 0.04278 0.04278 0.01449 37 3PX 0.00072 0.00001 0.00042 0.00042 0.00008 38 3PY 0.00072 0.00042 0.00001 0.00042 0.00008 39 3PZ 0.00072 0.00042 0.00042 0.00001 0.00008 11 12 13 14 15 11 4PX 0.01606 12 4PY 0.00000 0.01606 13 4PZ 0.00000 0.00000 0.01606 14 5XX 0.00000 0.00000 0.00000 0.00131 15 5YY 0.00000 0.00000 0.00000 0.00044 0.00131 16 5ZZ 0.00000 0.00000 0.00000 0.00044 0.00044 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00644 0.00644 0.00644 -0.00055 -0.00055 21 2S 0.01237 0.01237 0.01237 -0.00081 -0.00081 22 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 23 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 24 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 25 3 H 1S 0.00644 0.00644 0.00644 -0.00055 -0.00055 26 2S 0.01237 0.01237 0.01237 -0.00081 -0.00081 27 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 28 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 29 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 30 4 H 1S 0.00644 0.00644 0.00644 -0.00055 -0.00055 31 2S 0.01237 0.01237 0.01237 -0.00081 -0.00081 32 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 33 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 34 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 35 5 H 1S 0.00644 0.00644 0.00644 -0.00055 -0.00055 36 2S 0.01237 0.01237 0.01237 -0.00081 -0.00081 37 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 38 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 39 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 16 17 18 19 20 16 5ZZ 0.00131 17 5XY 0.00000 0.01130 18 5XZ 0.00000 0.00000 0.01130 19 5YZ 0.00000 0.00000 0.00000 0.01130 20 2 H 1S -0.00055 0.00493 0.00493 0.00493 0.21378 21 2S -0.00081 0.00304 0.00304 0.00304 0.14490 22 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 23 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 24 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 25 3 H 1S -0.00055 0.00493 0.00493 0.00493 -0.00002 26 2S -0.00081 0.00304 0.00304 0.00304 -0.00191 27 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 28 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 29 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 30 4 H 1S -0.00055 0.00493 0.00493 0.00493 -0.00002 31 2S -0.00081 0.00304 0.00304 0.00304 -0.00191 32 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 33 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 34 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 35 5 H 1S -0.00055 0.00493 0.00493 0.00493 -0.00002 36 2S -0.00081 0.00304 0.00304 0.00304 -0.00191 37 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 38 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 39 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 21 22 23 24 25 21 2S 0.23147 22 3PX 0.00000 0.00018 23 3PY 0.00000 0.00000 0.00018 24 3PZ 0.00000 0.00000 0.00000 0.00018 25 3 H 1S -0.00191 0.00000 0.00000 0.00000 0.21378 26 2S -0.01074 0.00002 0.00002 0.00000 0.14490 27 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00191 0.00000 0.00000 0.00000 -0.00002 31 2S -0.01074 0.00002 0.00000 0.00002 -0.00191 32 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00191 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01074 0.00000 0.00002 0.00002 -0.00191 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.23147 27 3PX 0.00000 0.00018 28 3PY 0.00000 0.00000 0.00018 29 3PZ 0.00000 0.00000 0.00000 0.00018 30 4 H 1S -0.00191 0.00000 0.00000 0.00000 0.21378 31 2S -0.01074 0.00000 0.00002 0.00002 0.14490 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00191 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01074 0.00002 0.00000 0.00002 -0.00191 37 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23147 32 3PX 0.00000 0.00018 33 3PY 0.00000 0.00000 0.00018 34 3PZ 0.00000 0.00000 0.00000 0.00018 35 5 H 1S -0.00191 0.00000 0.00000 0.00000 0.21378 36 2S -0.01074 0.00002 0.00002 0.00000 0.14490 37 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23147 37 3PX 0.00000 0.00018 38 3PY 0.00000 0.00000 0.00018 39 3PZ 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99013 3 2PX 1.98828 4 2PY 1.98828 5 2PZ 1.98828 6 3S 1.07802 7 3PX 0.64593 8 3PY 0.64593 9 3PZ 0.64593 10 4S 0.23299 11 4PX 0.13533 12 4PY 0.13533 13 4PZ 0.13533 14 5XX -0.02419 15 5YY -0.02419 16 5ZZ -0.02419 17 5XY 0.04366 18 5XZ 0.04366 19 5YZ 0.04366 20 2 H 1S 0.51403 21 2S 0.56347 22 3PX 0.00192 23 3PY 0.00192 24 3PZ 0.00192 25 3 H 1S 0.51403 26 2S 0.56347 27 3PX 0.00192 28 3PY 0.00192 29 3PZ 0.00192 30 4 H 1S 0.51403 31 2S 0.56347 32 3PX 0.00192 33 3PY 0.00192 34 3PZ 0.00192 35 5 H 1S 0.51403 36 2S 0.56347 37 3PX 0.00192 38 3PY 0.00192 39 3PZ 0.00192 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.102191 0.391181 0.391181 0.391181 0.391181 2 H 0.391181 0.735569 -0.014493 -0.014493 -0.014493 3 H 0.391181 -0.014493 0.735569 -0.014493 -0.014493 4 H 0.391181 -0.014493 -0.014493 0.735569 -0.014493 5 H 0.391181 -0.014493 -0.014493 -0.014493 0.735569 Mulliken charges: 1 1 Si 0.333084 2 H -0.083271 3 H -0.083271 4 H -0.083271 5 H -0.083271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.1663 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2746 YY= -16.2746 ZZ= -16.2746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.9144 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.0208 YYYY= -40.0208 ZZZZ= -40.0208 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.1762 XXZZ= -13.1762 YYZZ= -13.1762 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.148179972446D+01 E-N=-7.369024405370D+02 KE= 2.908661355400D+02 Symmetry A KE= 2.128094650040D+02 Symmetry B1 KE= 2.601889017867D+01 Symmetry B2 KE= 2.601889017867D+01 Symmetry B3 KE= 2.601889017867D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -66.121240 92.107229 2 (A)--O -5.277315 13.112008 3 (T)--O -3.635256 12.145389 4 (T)--O -3.635256 12.145389 5 (T)--O -3.635256 12.145389 6 (A)--O -0.549516 1.185495 7 (T)--O -0.353004 0.864056 8 (T)--O -0.353004 0.864056 9 (T)--O -0.353004 0.864056 10 (T)--V 0.052018 0.573929 11 (T)--V 0.052018 0.573929 12 (T)--V 0.052018 0.573929 13 (A)--V 0.129592 1.734402 14 (A)--V 0.220112 0.585081 15 (T)--V 0.235416 1.596011 16 (T)--V 0.235416 1.596011 17 (T)--V 0.235416 1.596011 18 (E)--V 0.555492 1.529892 19 (E)--V 0.555492 1.529892 20 (T)--V 0.658537 1.487910 21 (T)--V 0.658537 1.487910 22 (T)--V 0.658537 1.487910 23 (A)--V 0.979401 2.255465 24 (T)--V 1.144193 2.571858 25 (T)--V 1.144193 2.571858 26 (T)--V 1.144193 2.571858 27 (T)--V 1.974967 2.751713 28 (T)--V 1.974967 2.751713 29 (T)--V 1.974967 2.751713 30 (T)--V 2.181745 2.986627 31 (T)--V 2.181745 2.986627 32 (T)--V 2.181745 2.986627 33 (E)--V 2.245353 3.066076 34 (E)--V 2.245353 3.066076 35 (A)--V 2.449257 4.131208 36 (T)--V 2.785170 3.935348 37 (T)--V 2.785170 3.935348 38 (T)--V 2.785170 3.935348 39 (A)--V 3.036207 7.925872 Total kinetic energy from orbitals= 2.908661355400D+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: SiH4 Optimisation Storage needed: 4839 in NPA, 6245 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.43462 2 Si 1 S Cor( 2S) 1.99926 -5.83167 3 Si 1 S Val( 3S) 1.06547 -0.24997 4 Si 1 S Ryd( 4S) 0.00000 0.23924 5 Si 1 S Ryd( 5S) 0.00000 2.95276 6 Si 1 px Cor( 2p) 1.99994 -3.62876 7 Si 1 px Val( 3p) 0.75455 -0.01045 8 Si 1 px Ryd( 4p) 0.00000 0.20136 9 Si 1 py Cor( 2p) 1.99994 -3.62876 10 Si 1 py Val( 3p) 0.75455 -0.01045 11 Si 1 py Ryd( 4p) 0.00000 0.20136 12 Si 1 pz Cor( 2p) 1.99994 -3.62876 13 Si 1 pz Val( 3p) 0.75455 -0.01045 14 Si 1 pz Ryd( 4p) 0.00000 0.20136 15 Si 1 dxy Ryd( 3d) 0.01145 0.81711 16 Si 1 dxz Ryd( 3d) 0.01145 0.81711 17 Si 1 dyz Ryd( 3d) 0.01145 0.81711 18 Si 1 dx2y2 Ryd( 3d) 0.00000 0.58059 19 Si 1 dz2 Ryd( 3d) 0.00000 0.58059 20 H 2 S Val( 1S) 1.15866 -0.14340 21 H 2 S Ryd( 2S) 0.00037 0.86578 22 H 2 px Ryd( 2p) 0.00012 2.31128 23 H 2 py Ryd( 2p) 0.00012 2.31128 24 H 2 pz Ryd( 2p) 0.00012 2.31128 25 H 3 S Val( 1S) 1.15866 -0.14340 26 H 3 S Ryd( 2S) 0.00037 0.86578 27 H 3 px Ryd( 2p) 0.00012 2.31128 28 H 3 py Ryd( 2p) 0.00012 2.31128 29 H 3 pz Ryd( 2p) 0.00012 2.31128 30 H 4 S Val( 1S) 1.15866 -0.14340 31 H 4 S Ryd( 2S) 0.00037 0.86578 32 H 4 px Ryd( 2p) 0.00012 2.31128 33 H 4 py Ryd( 2p) 0.00012 2.31128 34 H 4 pz Ryd( 2p) 0.00012 2.31128 35 H 5 S Val( 1S) 1.15866 -0.14340 36 H 5 S Ryd( 2S) 0.00037 0.86578 37 H 5 px Ryd( 2p) 0.00012 2.31128 38 H 5 py Ryd( 2p) 0.00012 2.31128 39 H 5 pz Ryd( 2p) 0.00012 2.31128 WARNING: Population inversion found on atom Si 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.63750 9.99906 3.32911 0.03434 13.36250 H 2 -0.15937 0.00000 1.15866 0.00071 1.15937 H 3 -0.15937 0.00000 1.15866 0.00071 1.15937 H 4 -0.15937 0.00000 1.15866 0.00071 1.15937 H 5 -0.15937 0.00000 1.15866 0.00071 1.15937 ======================================================================= * Total * 0.00000 9.99906 7.96374 0.03719 18.00000 Natural Population -------------------------------------------------------- Core 9.99906 ( 99.9906% of 10) Valence 7.96374 ( 99.5468% of 8) Natural Minimal Basis 17.96281 ( 99.7934% of 18) Natural Rydberg Basis 0.03719 ( 0.2066% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.07)3p( 2.26)3d( 0.03) H 2 1S( 1.16) H 3 1S( 1.16) H 4 1S( 1.16) H 5 1S( 1.16) 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 17.96408 0.03592 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99906 ( 99.991% of 10) Valence Lewis 7.96502 ( 99.563% of 8) ================== ============================ Total Lewis 17.96408 ( 99.800% of 18) ----------------------------------------------------- Valence non-Lewis 0.03407 ( 0.189% of 18) Rydberg non-Lewis 0.00185 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03592 ( 0.200% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99126) BD ( 1)Si 1 - H 2 ( 41.98%) 0.6479*Si 1 s( 25.00%)p 2.96( 73.88%)d 0.04( 1.12%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0611 0.0611 0.0611 0.0000 0.0000 ( 58.02%) 0.7617* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 -0.0091 -0.0091 -0.0091 2. (1.99126) BD ( 1)Si 1 - H 3 ( 41.98%) 0.6479*Si 1 s( 25.00%)p 2.96( 73.88%)d 0.04( 1.12%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0611 -0.0611 -0.0611 0.0000 0.0000 ( 58.02%) 0.7617* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0091 0.0091 -0.0091 3. (1.99126) BD ( 1)Si 1 - H 4 ( 41.98%) 0.6479*Si 1 s( 25.00%)p 2.96( 73.88%)d 0.04( 1.12%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0611 0.0611 -0.0611 0.0000 0.0000 ( 58.02%) 0.7617* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0091 -0.0091 0.0091 4. (1.99126) BD ( 1)Si 1 - H 5 ( 41.98%) 0.6479*Si 1 s( 25.00%)p 2.96( 73.88%)d 0.04( 1.12%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0611 -0.0611 0.0611 0.0000 0.0000 ( 58.02%) 0.7617* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 -0.0091 0.0091 0.0091 5. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99926) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0002 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. (1.99994) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99994) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00000) RY*( 1)Si 1 s(100.00%) 11. (0.00000) RY*( 2)Si 1 s(100.00%) 12. (0.00000) RY*( 3)Si 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Si 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00(100.00%) 15. (0.00001) RY*( 6)Si 1 s( 0.00%)p 1.00( 1.49%)d65.98( 98.51%) 16. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00( 1.49%)d65.98( 98.51%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.49%)d65.98( 98.51%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00039) RY*( 1) H 2 s( 93.68%)p 0.07( 6.32%) -0.0053 0.9679 -0.1451 -0.1451 -0.1451 21. (0.00002) RY*( 2) H 2 s( 2.21%)p44.26( 97.79%) 22. (0.00002) RY*( 3) H 2 s( 2.11%)p46.36( 97.89%) 23. (0.00002) RY*( 4) H 2 s( 2.02%)p48.47( 97.98%) 24. (0.00039) RY*( 1) H 3 s( 93.68%)p 0.07( 6.32%) -0.0053 0.9679 0.1451 0.1451 -0.1451 25. (0.00002) RY*( 2) H 3 s( 2.21%)p44.26( 97.79%) 26. (0.00002) RY*( 3) H 3 s( 2.11%)p46.36( 97.89%) 27. (0.00002) RY*( 4) H 3 s( 2.02%)p48.47( 97.98%) 28. (0.00039) RY*( 1) H 4 s( 93.68%)p 0.07( 6.32%) -0.0053 0.9679 0.1451 -0.1451 0.1451 29. (0.00002) RY*( 2) H 4 s( 2.21%)p44.26( 97.79%) 30. (0.00002) RY*( 3) H 4 s( 2.11%)p46.36( 97.89%) 31. (0.00002) RY*( 4) H 4 s( 2.02%)p48.47( 97.98%) 32. (0.00039) RY*( 1) H 5 s( 93.68%)p 0.07( 6.32%) -0.0053 0.9679 -0.1451 0.1451 0.1451 33. (0.00002) RY*( 2) H 5 s( 2.21%)p44.26( 97.79%) 34. (0.00002) RY*( 3) H 5 s( 2.11%)p46.36( 97.89%) 35. (0.00002) RY*( 4) H 5 s( 2.02%)p48.47( 97.98%) 36. (0.00852) BD*( 1)Si 1 - H 2 ( 58.02%) 0.7617*Si 1 s( 25.00%)p 2.96( 73.88%)d 0.04( 1.12%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0611 0.0611 0.0611 0.0000 0.0000 ( 41.98%) -0.6479* H 2 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 -0.0091 -0.0091 -0.0091 37. (0.00852) BD*( 1)Si 1 - H 3 ( 58.02%) 0.7617*Si 1 s( 25.00%)p 2.96( 73.88%)d 0.04( 1.12%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0611 -0.0611 -0.0611 0.0000 0.0000 ( 41.98%) -0.6479* H 3 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0091 0.0091 -0.0091 38. (0.00852) BD*( 1)Si 1 - H 4 ( 58.02%) 0.7617*Si 1 s( 25.00%)p 2.96( 73.88%)d 0.04( 1.12%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0611 0.0611 -0.0611 0.0000 0.0000 ( 41.98%) -0.6479* H 4 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 0.0091 -0.0091 0.0091 39. (0.00852) BD*( 1)Si 1 - H 5 ( 58.02%) 0.7617*Si 1 s( 25.00%)p 2.96( 73.88%)d 0.04( 1.12%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0611 -0.0611 0.0611 0.0000 0.0000 ( 41.98%) -0.6479* H 5 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0013 -0.0091 0.0091 0.0091 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 37. BD*( 1)Si 1 - H 3 1.66 0.68 0.030 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 1.66 0.68 0.030 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 1.66 0.68 0.030 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 1.66 0.68 0.030 2. BD ( 1)Si 1 - H 3 / 38. BD*( 1)Si 1 - H 4 1.66 0.68 0.030 2. BD ( 1)Si 1 - H 3 / 39. BD*( 1)Si 1 - H 5 1.66 0.68 0.030 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 1.66 0.68 0.030 3. BD ( 1)Si 1 - H 4 / 37. BD*( 1)Si 1 - H 3 1.66 0.68 0.030 3. BD ( 1)Si 1 - H 4 / 39. BD*( 1)Si 1 - H 5 1.66 0.68 0.030 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 1.66 0.68 0.030 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 1.66 0.68 0.030 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 1.66 0.68 0.030 6. CR ( 2)Si 1 / 20. RY*( 1) H 2 0.61 6.82 0.058 6. CR ( 2)Si 1 / 24. RY*( 1) H 3 0.61 6.82 0.058 6. CR ( 2)Si 1 / 28. RY*( 1) H 4 0.61 6.82 0.058 6. CR ( 2)Si 1 / 32. RY*( 1) H 5 0.61 6.82 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Si) 1. BD ( 1)Si 1 - H 2 1.99126 -0.43604 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.99126 -0.43604 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99126 -0.43604 36(g),37(g),39(g) 4. BD ( 1)Si 1 - H 5 1.99126 -0.43604 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.43462 6. CR ( 2)Si 1 1.99926 -5.83141 20(v),24(v),28(v),32(v) 7. CR ( 3)Si 1 1.99994 -3.62877 8. CR ( 4)Si 1 1.99994 -3.62877 9. CR ( 5)Si 1 1.99994 -3.62877 10. RY*( 1)Si 1 0.00000 0.23924 11. RY*( 2)Si 1 0.00000 2.95276 12. RY*( 3)Si 1 0.00000 0.20136 13. RY*( 4)Si 1 0.00000 0.20136 14. RY*( 5)Si 1 0.00000 0.20136 15. RY*( 6)Si 1 0.00001 0.78923 16. RY*( 7)Si 1 0.00001 0.78923 17. RY*( 8)Si 1 0.00001 0.78923 18. RY*( 9)Si 1 0.00000 0.58059 19. RY*( 10)Si 1 0.00000 0.58059 20. RY*( 1) H 2 0.00039 0.98825 21. RY*( 2) H 2 0.00002 2.27713 22. RY*( 3) H 2 0.00002 2.26977 23. RY*( 4) H 2 0.00002 2.26303 24. RY*( 1) H 3 0.00039 0.98825 25. RY*( 2) H 3 0.00002 2.27713 26. RY*( 3) H 3 0.00002 2.26977 27. RY*( 4) H 3 0.00002 2.26303 28. RY*( 1) H 4 0.00039 0.98825 29. RY*( 2) H 4 0.00002 2.27713 30. RY*( 3) H 4 0.00002 2.26977 31. RY*( 4) H 4 0.00002 2.26303 32. RY*( 1) H 5 0.00039 0.98825 33. RY*( 2) H 5 0.00002 2.27713 34. RY*( 3) H 5 0.00002 2.26977 35. RY*( 4) H 5 0.00002 2.26303 36. BD*( 1)Si 1 - H 2 0.00852 0.24460 37. BD*( 1)Si 1 - H 3 0.00852 0.24460 38. BD*( 1)Si 1 - H 4 0.00852 0.24460 39. BD*( 1)Si 1 - H 5 0.00852 0.24460 ------------------------------- Total Lewis 17.96408 ( 99.8005%) Valence non-Lewis 0.03407 ( 0.1893%) Rydberg non-Lewis 0.00185 ( 0.0103%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000000000 2 1 0.001857097 -0.005252864 -0.000000006 3 1 0.001857197 0.002626395 0.004549095 4 1 0.001857186 0.002626402 -0.004549095 5 1 -0.005571480 0.000000067 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.005571480 RMS 0.002877100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005571480 RMS 0.002978082 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.18253 R2 0.00000 0.18253 R3 0.00000 0.00000 0.18253 R4 0.00000 0.00000 0.00000 0.18253 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00501 D2 0.00000 0.00501 D3 0.00000 0.00000 0.00501 D4 0.00000 0.00000 0.00000 0.00501 ITU= 0 Eigenvalues --- 0.05270 0.05892 0.08767 0.16000 0.16000 Eigenvalues --- 0.18253 0.18253 0.18253 0.18253 RFO step: Lambda=-6.77721591D-04 EMin= 5.27003706D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01625521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.96D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77790 0.00557 0.00000 0.03041 0.03041 2.80831 R2 2.77790 0.00557 0.00000 0.03041 0.03041 2.80831 R3 2.77790 0.00557 0.00000 0.03041 0.03041 2.80831 R4 2.77790 0.00557 0.00000 0.03041 0.03041 2.80831 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.005571 0.000450 NO RMS Force 0.002978 0.000300 NO Maximum Displacement 0.030411 0.001800 NO RMS Displacement 0.016255 0.001200 NO Predicted change in Energy=-3.401190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.464396 0.015480 0.000000 2 1 0 0.030951 -1.385628 -0.000002 3 1 0 0.030978 0.716024 1.213390 4 1 0 0.030975 0.716026 -1.213390 5 1 0 -1.950489 0.015498 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.486093 0.000000 3 H 1.486093 2.426779 0.000000 4 H 1.486093 2.426779 2.426779 0.000000 5 H 1.486093 2.426779 2.426779 2.426779 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Omega: Change in point group or standard orientation. Old FWG=T [O(Si1),X(H4)] New FWG=TD [O(Si1),4C3(H1)] Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.857996 0.857996 0.857996 3 1 0 -0.857996 -0.857996 0.857996 4 1 0 -0.857996 0.857996 -0.857996 5 1 0 0.857996 -0.857996 -0.857996 --------------------------------------------------------------------- Rotational constants (GHZ): 85.1474333 85.1474333 85.1474333 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted cartesian basis functions of B3 symmetry. There are 12 symmetry adapted basis functions of A symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of B3 symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2491767371 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.77D-02 NBF= 12 9 9 9 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 12 9 9 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\al7215\1stYearLab\al7215_SiH4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) 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=1194226. 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) = -291.888025486 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000000000 2 1 -0.000149932 0.000424088 0.000000001 3 1 -0.000149940 -0.000212041 -0.000367269 4 1 -0.000149939 -0.000212042 0.000367269 5 1 0.000449811 -0.000000005 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449811 RMS 0.000232282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449811 RMS 0.000240434 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-04 DEPred=-3.40D-04 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 5.0454D-01 1.8246D-01 Trust test= 9.03D-01 RLast= 6.08D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18640 R2 0.00387 0.18640 R3 0.00387 0.00387 0.18640 R4 0.00387 0.00387 0.00387 0.18640 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00501 D2 0.00000 0.00501 D3 0.00000 0.00000 0.00501 D4 0.00000 0.00000 0.00000 0.00501 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05270 0.05892 0.08767 0.16000 0.16000 Eigenvalues --- 0.18253 0.18253 0.18253 0.19800 RFO step: Lambda= 0.00000000D+00 EMin= 5.27003706D-02 Quartic linear search produced a step of -0.07721. Iteration 1 RMS(Cart)= 0.00125503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.50D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80831 -0.00045 -0.00235 0.00000 -0.00235 2.80596 R2 2.80831 -0.00045 -0.00235 0.00000 -0.00235 2.80596 R3 2.80831 -0.00045 -0.00235 0.00000 -0.00235 2.80596 R4 2.80831 -0.00045 -0.00235 0.00000 -0.00235 2.80596 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000240 0.000300 YES Maximum Displacement 0.002348 0.001800 NO RMS Displacement 0.001255 0.001200 NO Predicted change in Energy=-2.041453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.464396 0.015480 0.000000 2 1 0 0.030537 -1.384456 -0.000002 3 1 0 0.030564 0.715438 1.212375 4 1 0 0.030561 0.715440 -1.212375 5 1 0 -1.949246 0.015498 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484850 0.000000 3 H 1.484850 2.424750 0.000000 4 H 1.484850 2.424750 2.424750 0.000000 5 H 1.484850 2.424750 2.424750 2.424750 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.857279 0.857279 0.857279 3 1 0 -0.857279 -0.857279 0.857279 4 1 0 -0.857279 0.857279 -0.857279 5 1 0 0.857279 -0.857279 -0.857279 --------------------------------------------------------------------- Rotational constants (GHZ): 85.2899908 85.2899908 85.2899908 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted cartesian basis functions of B3 symmetry. There are 12 symmetry adapted basis functions of A symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of B3 symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2669574353 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.77D-02 NBF= 12 9 9 9 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 12 9 9 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\al7215\1stYearLab\al7215_SiH4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=1194226. 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) = -291.888027600 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000000000 2 1 0.000000016 -0.000000045 0.000000000 3 1 0.000000016 0.000000023 0.000000039 4 1 0.000000016 0.000000023 -0.000000039 5 1 -0.000000048 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000048 RMS 0.000000025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000026 Search for a local minimum. Step number 3 out of a maximum of 24 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 DE= -2.11D-06 DEPred=-2.04D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-03 DXNew= 5.0454D-01 1.4088D-02 Trust test= 1.04D+00 RLast= 4.70D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.18480 R2 0.00227 0.18480 R3 0.00227 0.00227 0.18480 R4 0.00227 0.00227 0.00227 0.18480 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00501 D2 0.00000 0.00501 D3 0.00000 0.00000 0.00501 D4 0.00000 0.00000 0.00000 0.00501 ITU= 1 1 0 Eigenvalues --- 0.05270 0.05892 0.08767 0.16000 0.16000 Eigenvalues --- 0.18253 0.18253 0.18253 0.19160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99989 0.00011 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80596 0.00000 0.00000 0.00000 0.00000 2.80596 R2 2.80596 0.00000 0.00000 0.00000 0.00000 2.80596 R3 2.80596 0.00000 0.00000 0.00000 0.00000 2.80596 R4 2.80596 0.00000 0.00000 0.00000 0.00000 2.80596 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.413371D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4849 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.464396 0.015480 0.000000 2 1 0 0.030537 -1.384456 -0.000002 3 1 0 0.030564 0.715438 1.212375 4 1 0 0.030561 0.715440 -1.212375 5 1 0 -1.949246 0.015498 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484850 0.000000 3 H 1.484850 2.424750 0.000000 4 H 1.484850 2.424750 2.424750 0.000000 5 H 1.484850 2.424750 2.424750 2.424750 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.857279 0.857279 0.857279 3 1 0 -0.857279 -0.857279 0.857279 4 1 0 -0.857279 0.857279 -0.857279 5 1 0 0.857279 -0.857279 -0.857279 --------------------------------------------------------------------- Rotational constants (GHZ): 85.2899908 85.2899908 85.2899908 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.12596 -5.28056 -3.63858 -3.63858 -3.63858 Alpha occ. eigenvalues -- -0.54726 -0.35184 -0.35184 -0.35184 Alpha virt. eigenvalues -- 0.05053 0.05053 0.05053 0.12286 0.22050 Alpha virt. eigenvalues -- 0.23395 0.23395 0.23395 0.55590 0.55590 Alpha virt. eigenvalues -- 0.65901 0.65901 0.65901 0.97410 1.12832 Alpha virt. eigenvalues -- 1.12832 1.12832 1.97749 1.97749 1.97749 Alpha virt. eigenvalues -- 2.17574 2.17574 2.17574 2.23196 2.23196 Alpha virt. eigenvalues -- 2.42795 2.76530 2.76530 2.76530 3.04499 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -66.12596 -5.28056 -3.63858 -3.63858 -3.63858 1 1 Si 1S 0.99660 -0.26806 0.00000 0.00000 0.00000 2 2S 0.01292 1.02338 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99148 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99148 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99148 6 3S -0.02764 0.07827 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03151 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03151 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03151 10 4S 0.00432 -0.01660 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00789 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00789 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00789 14 5XX 0.00972 -0.01932 0.00000 0.00000 0.00000 15 5YY 0.00972 -0.01932 0.00000 0.00000 0.00000 16 5ZZ 0.00972 -0.01932 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00095 18 5XZ 0.00000 0.00000 0.00000 0.00095 0.00000 19 5YZ 0.00000 0.00000 0.00095 0.00000 0.00000 20 2 H 1S 0.00016 -0.00068 -0.00042 -0.00042 -0.00042 21 2S 0.00002 0.00028 -0.00047 -0.00047 -0.00047 22 3PX 0.00009 -0.00022 -0.00043 -0.00007 -0.00007 23 3PY 0.00009 -0.00022 -0.00007 -0.00043 -0.00007 24 3PZ 0.00009 -0.00022 -0.00007 -0.00007 -0.00043 25 3 H 1S 0.00016 -0.00068 0.00042 0.00042 -0.00042 26 2S 0.00002 0.00028 0.00047 0.00047 -0.00047 27 3PX -0.00009 0.00022 -0.00043 -0.00007 0.00007 28 3PY -0.00009 0.00022 -0.00007 -0.00043 0.00007 29 3PZ 0.00009 -0.00022 0.00007 0.00007 -0.00043 30 4 H 1S 0.00016 -0.00068 0.00042 -0.00042 0.00042 31 2S 0.00002 0.00028 0.00047 -0.00047 0.00047 32 3PX -0.00009 0.00022 -0.00043 0.00007 -0.00007 33 3PY 0.00009 -0.00022 0.00007 -0.00043 0.00007 34 3PZ -0.00009 0.00022 -0.00007 0.00007 -0.00043 35 5 H 1S 0.00016 -0.00068 -0.00042 0.00042 0.00042 36 2S 0.00002 0.00028 -0.00047 0.00047 0.00047 37 3PX 0.00009 -0.00022 -0.00043 0.00007 0.00007 38 3PY -0.00009 0.00022 0.00007 -0.00043 -0.00007 39 3PZ -0.00009 0.00022 0.00007 -0.00007 -0.00043 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V Eigenvalues -- -0.54726 -0.35184 -0.35184 -0.35184 0.05053 1 1 Si 1S 0.05925 0.00000 0.00000 0.00000 0.00000 2 2S -0.27507 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.16968 0.00000 -0.09878 4 2PY 0.00000 -0.16968 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.16968 0.00000 6 3S 0.58223 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.40049 0.00000 0.30912 8 3PY 0.00000 0.40049 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.40049 0.00000 10 4S 0.13912 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.09051 0.00000 1.32295 12 4PY 0.00000 0.09051 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.09051 0.00000 14 5XX -0.01270 0.00000 0.00000 0.00000 0.00000 15 5YY -0.01270 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.01270 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.07455 0.00000 18 5XZ 0.00000 0.07455 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.07455 0.00000 -0.14210 20 2 H 1S 0.12832 0.17278 0.17278 0.17278 -0.08967 21 2S 0.08859 0.19100 0.19100 0.19100 -0.65470 22 3PX -0.00647 -0.00463 -0.00112 -0.00463 0.01247 23 3PY -0.00647 -0.00112 -0.00463 -0.00463 -0.00561 24 3PZ -0.00647 -0.00463 -0.00463 -0.00112 -0.00561 25 3 H 1S 0.12832 -0.17278 -0.17278 0.17278 0.08967 26 2S 0.08859 -0.19100 -0.19100 0.19100 0.65470 27 3PX 0.00647 -0.00463 -0.00112 0.00463 0.01247 28 3PY 0.00647 -0.00112 -0.00463 0.00463 -0.00561 29 3PZ -0.00647 0.00463 0.00463 -0.00112 0.00561 30 4 H 1S 0.12832 0.17278 -0.17278 -0.17278 0.08967 31 2S 0.08859 0.19100 -0.19100 -0.19100 0.65470 32 3PX 0.00647 0.00463 -0.00112 -0.00463 0.01247 33 3PY -0.00647 -0.00112 0.00463 0.00463 0.00561 34 3PZ 0.00647 0.00463 -0.00463 -0.00112 -0.00561 35 5 H 1S 0.12832 -0.17278 0.17278 -0.17278 -0.08967 36 2S 0.08859 -0.19100 0.19100 -0.19100 -0.65470 37 3PX -0.00647 0.00463 -0.00112 0.00463 0.01247 38 3PY 0.00647 -0.00112 0.00463 -0.00463 0.00561 39 3PZ 0.00647 -0.00463 0.00463 -0.00112 0.00561 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (A1)--V (T2)--V Eigenvalues -- 0.05053 0.05053 0.12286 0.22050 0.23395 1 1 Si 1S 0.00000 0.00000 0.07481 -0.01739 0.00000 2 2S 0.00000 0.00000 -0.18524 -0.12336 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.09878 0.00000 0.00000 0.00000 5 2PZ -0.09878 0.00000 0.00000 0.00000 -0.28916 6 3S 0.00000 0.00000 1.59937 -1.06382 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.30912 0.00000 0.00000 0.00000 9 3PZ 0.30912 0.00000 0.00000 0.00000 1.29279 10 4S 0.00000 0.00000 -0.09324 3.88850 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 1.32295 0.00000 0.00000 0.00000 13 4PZ 1.32295 0.00000 0.00000 0.00000 -0.98187 14 5XX 0.00000 0.00000 -0.03699 0.05295 0.00000 15 5YY 0.00000 0.00000 -0.03699 0.05295 0.00000 16 5ZZ 0.00000 0.00000 -0.03699 0.05295 0.00000 17 5XY -0.14210 0.00000 0.00000 0.00000 -0.00915 18 5XZ 0.00000 -0.14210 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.08967 -0.08967 -0.08792 -0.14418 0.01627 21 2S -0.65470 -0.65470 -0.51186 -1.07842 -0.17337 22 3PX -0.00561 -0.00561 -0.00878 0.00647 -0.01177 23 3PY -0.00561 0.01247 -0.00878 0.00647 -0.01177 24 3PZ 0.01247 -0.00561 -0.00878 0.00647 -0.00174 25 3 H 1S -0.08967 0.08967 -0.08792 -0.14418 0.01627 26 2S -0.65470 0.65470 -0.51186 -1.07842 -0.17337 27 3PX 0.00561 -0.00561 0.00878 -0.00647 0.01177 28 3PY 0.00561 0.01247 0.00878 -0.00647 0.01177 29 3PZ 0.01247 0.00561 -0.00878 0.00647 -0.00174 30 4 H 1S 0.08967 -0.08967 -0.08792 -0.14418 -0.01627 31 2S 0.65470 -0.65470 -0.51186 -1.07842 0.17337 32 3PX -0.00561 0.00561 0.00878 -0.00647 -0.01177 33 3PY 0.00561 0.01247 -0.00878 0.00647 0.01177 34 3PZ 0.01247 0.00561 0.00878 -0.00647 -0.00174 35 5 H 1S 0.08967 0.08967 -0.08792 -0.14418 -0.01627 36 2S 0.65470 0.65470 -0.51186 -1.07842 0.17337 37 3PX 0.00561 0.00561 -0.00878 0.00647 0.01177 38 3PY -0.00561 0.01247 0.00878 -0.00647 -0.01177 39 3PZ 0.01247 -0.00561 0.00878 -0.00647 -0.00174 16 17 18 19 20 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.23395 0.23395 0.55590 0.55590 0.65901 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX -0.28916 0.00000 0.00000 0.00000 0.03514 4 2PY 0.00000 -0.28916 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 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0.01348 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03128 0.03128 0.03128 -0.00323 -0.00323 21 2S 0.03458 0.03458 0.03458 -0.00226 -0.00226 22 3PX -0.00020 -0.00084 -0.00084 0.00017 0.00017 23 3PY -0.00084 -0.00020 -0.00084 0.00017 0.00017 24 3PZ -0.00084 -0.00084 -0.00020 0.00017 0.00017 25 3 H 1S -0.03128 -0.03128 0.03128 -0.00323 -0.00323 26 2S -0.03458 -0.03458 0.03458 -0.00226 -0.00226 27 3PX -0.00020 -0.00084 0.00084 -0.00017 -0.00017 28 3PY -0.00084 -0.00020 0.00084 -0.00017 -0.00017 29 3PZ 0.00084 0.00084 -0.00020 0.00017 0.00017 30 4 H 1S -0.03128 0.03128 -0.03128 -0.00323 -0.00323 31 2S -0.03458 0.03458 -0.03458 -0.00226 -0.00226 32 3PX -0.00020 0.00084 -0.00084 -0.00017 -0.00017 33 3PY 0.00084 -0.00020 0.00084 0.00017 0.00017 34 3PZ -0.00084 0.00084 -0.00020 -0.00017 -0.00017 35 5 H 1S 0.03128 -0.03128 -0.03128 -0.00323 -0.00323 36 2S 0.03458 -0.03458 -0.03458 -0.00226 -0.00226 37 3PX -0.00020 0.00084 0.00084 0.00017 0.00017 38 3PY 0.00084 -0.00020 -0.00084 -0.00017 -0.00017 39 3PZ 0.00084 -0.00084 -0.00020 -0.00017 -0.00017 16 17 18 19 20 16 5ZZ 0.00126 17 5XY 0.00000 0.01112 18 5XZ 0.00000 0.00000 0.01112 19 5YZ 0.00000 0.00000 0.00000 0.01112 20 2 H 1S -0.00323 0.02576 0.02576 0.02576 0.21206 21 2S -0.00226 0.02848 0.02848 0.02848 0.22075 22 3PX 0.00017 -0.00069 -0.00069 -0.00017 -0.00525 23 3PY 0.00017 -0.00069 -0.00017 -0.00069 -0.00525 24 3PZ 0.00017 -0.00017 -0.00069 -0.00069 -0.00525 25 3 H 1S -0.00323 0.02576 -0.02576 -0.02576 -0.02677 26 2S -0.00226 0.02848 -0.02848 -0.02848 -0.04327 27 3PX -0.00017 0.00069 -0.00069 -0.00017 0.00127 28 3PY -0.00017 0.00069 -0.00017 -0.00069 0.00127 29 3PZ 0.00017 -0.00017 0.00069 0.00069 0.00116 30 4 H 1S -0.00323 -0.02576 0.02576 -0.02576 -0.02677 31 2S -0.00226 -0.02848 0.02848 -0.02848 -0.04327 32 3PX -0.00017 -0.00069 0.00069 -0.00017 0.00127 33 3PY 0.00017 0.00069 -0.00017 0.00069 0.00116 34 3PZ -0.00017 -0.00017 0.00069 -0.00069 0.00127 35 5 H 1S -0.00323 -0.02576 -0.02576 0.02576 -0.02677 36 2S -0.00226 -0.02848 -0.02848 0.02848 -0.04327 37 3PX 0.00017 0.00069 0.00069 -0.00017 0.00116 38 3PY -0.00017 -0.00069 -0.00017 0.00069 0.00127 39 3PZ -0.00017 -0.00017 -0.00069 0.00069 0.00127 21 22 23 24 25 21 2S 0.23459 22 3PX -0.00511 0.00017 23 3PY -0.00511 0.00015 0.00017 24 3PZ -0.00511 0.00015 0.00015 0.00017 25 3 H 1S -0.04327 -0.00127 -0.00127 0.00116 0.21206 26 2S -0.05727 -0.00072 -0.00072 0.00197 0.22075 27 3PX 0.00072 -0.00008 -0.00011 -0.00004 0.00525 28 3PY 0.00072 -0.00011 -0.00008 -0.00004 0.00525 29 3PZ 0.00197 0.00004 0.00004 0.00000 -0.00525 30 4 H 1S -0.04327 -0.00127 0.00116 -0.00127 -0.02677 31 2S -0.05727 -0.00072 0.00197 -0.00072 -0.04327 32 3PX 0.00072 -0.00008 -0.00004 -0.00011 -0.00116 33 3PY 0.00197 0.00004 0.00000 0.00004 -0.00127 34 3PZ 0.00072 -0.00011 -0.00004 -0.00008 0.00127 35 5 H 1S -0.04327 0.00116 -0.00127 -0.00127 -0.02677 36 2S -0.05727 0.00197 -0.00072 -0.00072 -0.04327 37 3PX 0.00197 0.00000 0.00004 0.00004 -0.00127 38 3PY 0.00072 -0.00004 -0.00008 -0.00011 -0.00116 39 3PZ 0.00072 -0.00004 -0.00011 -0.00008 0.00127 26 27 28 29 30 26 2S 0.23459 27 3PX 0.00511 0.00017 28 3PY 0.00511 0.00015 0.00017 29 3PZ -0.00511 -0.00015 -0.00015 0.00017 30 4 H 1S -0.04327 -0.00116 0.00127 -0.00127 0.21206 31 2S -0.05727 -0.00197 0.00072 -0.00072 0.22075 32 3PX -0.00197 0.00000 0.00004 -0.00004 0.00525 33 3PY -0.00072 -0.00004 -0.00008 0.00011 -0.00525 34 3PZ 0.00072 0.00004 0.00011 -0.00008 0.00525 35 5 H 1S -0.04327 0.00127 -0.00116 -0.00127 -0.02677 36 2S -0.05727 0.00072 -0.00197 -0.00072 -0.04327 37 3PX -0.00072 -0.00008 -0.00004 0.00011 -0.00127 38 3PY -0.00197 0.00004 0.00000 -0.00004 0.00127 39 3PZ 0.00072 0.00011 0.00004 -0.00008 -0.00116 31 32 33 34 35 31 2S 0.23459 32 3PX 0.00511 0.00017 33 3PY -0.00511 -0.00015 0.00017 34 3PZ 0.00511 0.00015 -0.00015 0.00017 35 5 H 1S -0.04327 0.00127 -0.00127 -0.00116 0.21206 36 2S -0.05727 0.00072 -0.00072 -0.00197 0.22075 37 3PX -0.00072 -0.00008 0.00011 -0.00004 -0.00525 38 3PY 0.00072 0.00011 -0.00008 0.00004 0.00525 39 3PZ -0.00197 0.00004 -0.00004 0.00000 0.00525 36 37 38 39 36 2S 0.23459 37 3PX -0.00511 0.00017 38 3PY 0.00511 -0.00015 0.00017 39 3PZ 0.00511 -0.00015 0.00015 0.00017 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.13714 2 2S -0.14013 2.24627 3 2PX 0.00000 0.00000 2.02364 4 2PY 0.00000 0.00000 0.00000 2.02364 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.02364 6 3S -0.00011 -0.04529 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02056 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02056 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02056 10 4S 0.00100 -0.02674 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00325 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00325 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00325 14 5XX 0.00006 -0.00507 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00507 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00507 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00001 -0.00119 -0.00079 -0.00079 -0.00079 21 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 22 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 23 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 24 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 25 3 H 1S 0.00001 -0.00119 -0.00079 -0.00079 -0.00079 26 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 27 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 28 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 29 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 30 4 H 1S 0.00001 -0.00119 -0.00079 -0.00079 -0.00079 31 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 32 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 33 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 34 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 35 5 H 1S 0.00001 -0.00119 -0.00079 -0.00079 -0.00079 36 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 37 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 38 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 39 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 6 7 8 9 10 6 3S 0.69177 7 3PX 0.00000 0.32278 8 3PY 0.00000 0.00000 0.32278 9 3PZ 0.00000 0.00000 0.00000 0.32278 10 4S 0.13374 0.00000 0.00000 0.00000 0.03930 11 4PX 0.00000 0.04754 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04754 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04754 0.00000 14 5XX -0.01347 0.00000 0.00000 0.00000 -0.00165 15 5YY -0.01347 0.00000 0.00000 0.00000 -0.00165 16 5ZZ -0.01347 0.00000 0.00000 0.00000 -0.00165 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03216 0.02927 0.02927 0.02927 0.00913 21 2S 0.05009 0.04269 0.04269 0.04269 0.01478 22 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 23 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 24 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 25 3 H 1S 0.03216 0.02927 0.02927 0.02927 0.00913 26 2S 0.05009 0.04269 0.04269 0.04269 0.01478 27 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 28 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 29 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 30 4 H 1S 0.03216 0.02927 0.02927 0.02927 0.00913 31 2S 0.05009 0.04269 0.04269 0.04269 0.01478 32 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 33 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 34 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 35 5 H 1S 0.03216 0.02927 0.02927 0.02927 0.00913 36 2S 0.05009 0.04269 0.04269 0.04269 0.01478 37 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 38 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 39 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 11 12 13 14 15 11 4PX 0.01651 12 4PY 0.00000 0.01651 13 4PZ 0.00000 0.00000 0.01651 14 5XX 0.00000 0.00000 0.00000 0.00126 15 5YY 0.00000 0.00000 0.00000 0.00042 0.00126 16 5ZZ 0.00000 0.00000 0.00000 0.00042 0.00042 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 21 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 22 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 23 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 24 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 25 3 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 26 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 27 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 28 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 29 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 30 4 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 31 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 32 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 33 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 34 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 35 5 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 36 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 37 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 38 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 39 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 16 17 18 19 20 16 5ZZ 0.00126 17 5XY 0.00000 0.01112 18 5XZ 0.00000 0.00000 0.01112 19 5YZ 0.00000 0.00000 0.00000 0.01112 20 2 H 1S -0.00050 0.00476 0.00476 0.00476 0.21206 21 2S -0.00076 0.00304 0.00304 0.00304 0.14532 22 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 23 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 24 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 25 3 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 26 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 27 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 28 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 29 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 30 4 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 31 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 32 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 33 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 34 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 35 5 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 36 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 37 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 38 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 39 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 21 22 23 24 25 21 2S 0.23459 22 3PX 0.00000 0.00017 23 3PY 0.00000 0.00000 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00017 25 3 H 1S -0.00182 0.00000 0.00000 0.00000 0.21206 26 2S -0.01054 0.00002 0.00002 0.00000 0.14532 27 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 31 2S -0.01054 0.00002 0.00000 0.00002 -0.00182 32 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01054 0.00000 0.00002 0.00002 -0.00182 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.23459 27 3PX 0.00000 0.00017 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00017 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 0.21206 31 2S -0.01054 0.00000 0.00002 0.00002 0.14532 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01054 0.00002 0.00000 0.00002 -0.00182 37 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23459 32 3PX 0.00000 0.00017 33 3PY 0.00000 0.00000 0.00017 34 3PZ 0.00000 0.00000 0.00000 0.00017 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 0.21206 36 2S -0.01054 0.00002 0.00002 0.00000 0.14532 37 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23459 37 3PX 0.00000 0.00017 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99018 3 2PX 1.98824 4 2PY 1.98824 5 2PZ 1.98824 6 3S 1.07709 7 3PX 0.64090 8 3PY 0.64090 9 3PZ 0.64090 10 4S 0.23896 11 4PX 0.13762 12 4PY 0.13762 13 4PZ 0.13762 14 5XX -0.02326 15 5YY -0.02326 16 5ZZ -0.02326 17 5XY 0.04280 18 5XZ 0.04280 19 5YZ 0.04280 20 2 H 1S 0.50968 21 2S 0.56870 22 3PX 0.00188 23 3PY 0.00188 24 3PZ 0.00188 25 3 H 1S 0.50968 26 2S 0.56870 27 3PX 0.00188 28 3PY 0.00188 29 3PZ 0.00188 30 4 H 1S 0.50968 31 2S 0.56870 32 3PX 0.00188 33 3PY 0.00188 34 3PZ 0.00188 35 5 H 1S 0.50968 36 2S 0.56870 37 3PX 0.00188 38 3PY 0.00188 39 3PZ 0.00188 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109451 0.388608 0.388608 0.388608 0.388608 2 H 0.388608 0.737795 -0.014124 -0.014124 -0.014124 3 H 0.388608 -0.014124 0.737795 -0.014124 -0.014124 4 H 0.388608 -0.014124 -0.014124 0.737795 -0.014124 5 H 0.388608 -0.014124 -0.014124 -0.014124 0.737795 Mulliken charges: 1 1 Si 0.336118 2 H -0.084029 3 H -0.084029 4 H -0.084029 5 H -0.084029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.9512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3456 YY= -16.3456 ZZ= -16.3456 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.9078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.7139 YYYY= -40.7139 ZZZZ= -40.7139 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3926 XXZZ= -13.3926 YYZZ= -13.3926 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.126695743528D+01 E-N=-7.363950940441D+02 KE= 2.908038074238D+02 Symmetry A KE= 2.128017434986D+02 Symmetry B1 KE= 2.600068797508D+01 Symmetry B2 KE= 2.600068797508D+01 Symmetry B3 KE= 2.600068797508D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.125956 92.107457 2 (A1)--O -5.280557 13.113554 3 (T2)--O -3.638583 12.146403 4 (T2)--O -3.638583 12.146403 5 (T2)--O -3.638583 12.146403 6 (A1)--O -0.547263 1.179861 7 (T2)--O -0.351840 0.853941 8 (T2)--O -0.351840 0.853941 9 (T2)--O -0.351840 0.853941 10 (T2)--V 0.050532 0.583186 11 (T2)--V 0.050532 0.583186 12 (T2)--V 0.050532 0.583186 13 (A1)--V 0.122858 1.742232 14 (A1)--V 0.220504 0.580682 15 (T2)--V 0.233949 1.592072 16 (T2)--V 0.233949 1.592072 17 (T2)--V 0.233949 1.592072 18 (E)--V 0.555899 1.530218 19 (E)--V 0.555899 1.530218 20 (T2)--V 0.659013 1.490534 21 (T2)--V 0.659013 1.490534 22 (T2)--V 0.659013 1.490534 23 (A1)--V 0.974098 2.239844 24 (T2)--V 1.128318 2.545093 25 (T2)--V 1.128318 2.545093 26 (T2)--V 1.128318 2.545093 27 (T1)--V 1.977492 2.751417 28 (T1)--V 1.977492 2.751417 29 (T1)--V 1.977492 2.751417 30 (T2)--V 2.175736 2.976019 31 (T2)--V 2.175736 2.976019 32 (T2)--V 2.175736 2.976019 33 (E)--V 2.231959 3.048655 34 (E)--V 2.231959 3.048655 35 (A1)--V 2.427953 4.147818 36 (T2)--V 2.765298 3.905352 37 (T2)--V 2.765298 3.905352 38 (T2)--V 2.765298 3.905352 39 (A1)--V 3.044988 7.893774 Total kinetic energy from orbitals= 2.908038074238D+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: SiH4 Optimisation Storage needed: 4839 in NPA, 6245 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.46382 2 Si 1 S Cor( 2S) 1.99926 -5.81440 3 Si 1 S Val( 3S) 1.07727 -0.25839 4 Si 1 S Ryd( 4S) 0.00000 0.24259 5 Si 1 S Ryd( 5S) 0.00000 2.95265 6 Si 1 px Cor( 2p) 1.99994 -3.63237 7 Si 1 px Val( 3p) 0.75345 -0.01446 8 Si 1 px Ryd( 4p) 0.00000 0.20088 9 Si 1 py Cor( 2p) 1.99994 -3.63237 10 Si 1 py Val( 3p) 0.75345 -0.01446 11 Si 1 py Ryd( 4p) 0.00000 0.20088 12 Si 1 pz Cor( 2p) 1.99994 -3.63237 13 Si 1 pz Val( 3p) 0.75345 -0.01446 14 Si 1 pz Ryd( 4p) 0.00000 0.20088 15 Si 1 dxy Ryd( 3d) 0.01131 0.80645 16 Si 1 dxz Ryd( 3d) 0.01131 0.80645 17 Si 1 dyz Ryd( 3d) 0.01131 0.80645 18 Si 1 dx2y2 Ryd( 3d) 0.00000 0.58084 19 Si 1 dz2 Ryd( 3d) 0.00000 0.58084 20 H 2 S Val( 1S) 1.15662 -0.14568 21 H 2 S Ryd( 2S) 0.00037 0.86674 22 H 2 px Ryd( 2p) 0.00012 2.30217 23 H 2 py Ryd( 2p) 0.00012 2.30217 24 H 2 pz Ryd( 2p) 0.00012 2.30217 25 H 3 S Val( 1S) 1.15662 -0.14568 26 H 3 S Ryd( 2S) 0.00037 0.86674 27 H 3 px Ryd( 2p) 0.00012 2.30217 28 H 3 py Ryd( 2p) 0.00012 2.30217 29 H 3 pz Ryd( 2p) 0.00012 2.30217 30 H 4 S Val( 1S) 1.15662 -0.14568 31 H 4 S Ryd( 2S) 0.00037 0.86674 32 H 4 px Ryd( 2p) 0.00012 2.30217 33 H 4 py Ryd( 2p) 0.00012 2.30217 34 H 4 pz Ryd( 2p) 0.00012 2.30217 35 H 5 S Val( 1S) 1.15662 -0.14568 36 H 5 S Ryd( 2S) 0.00037 0.86674 37 H 5 px Ryd( 2p) 0.00012 2.30217 38 H 5 py Ryd( 2p) 0.00012 2.30217 39 H 5 pz Ryd( 2p) 0.00012 2.30217 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.62938 9.99907 3.33761 0.03394 13.37062 H 2 -0.15735 0.00000 1.15662 0.00072 1.15735 H 3 -0.15735 0.00000 1.15662 0.00072 1.15735 H 4 -0.15735 0.00000 1.15662 0.00072 1.15735 H 5 -0.15735 0.00000 1.15662 0.00072 1.15735 ======================================================================= * Total * 0.00000 9.99907 7.96410 0.03683 18.00000 Natural Population -------------------------------------------------------- Core 9.99907 ( 99.9907% of 10) Valence 7.96410 ( 99.5513% of 8) Natural Minimal Basis 17.96317 ( 99.7954% of 18) Natural Rydberg Basis 0.03683 ( 0.2046% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.08)3p( 2.26)3d( 0.03) H 2 1S( 1.16) H 3 1S( 1.16) H 4 1S( 1.16) H 5 1S( 1.16) 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 17.96105 0.03895 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.96198 ( 99.525% of 8) ================== ============================ Total Lewis 17.96105 ( 99.784% of 18) ----------------------------------------------------- Valence non-Lewis 0.03708 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03895 ( 0.216% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99050) BD ( 1)Si 1 - H 2 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 0.0608 0.0608 0.0000 0.0000 ( 57.92%) 0.7611* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 -0.0091 -0.0091 2. (1.99050) BD ( 1)Si 1 - H 3 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 -0.0608 -0.0608 0.0000 0.0000 ( 57.92%) 0.7611* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 0.0091 -0.0091 3. (1.99050) BD ( 1)Si 1 - H 4 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 0.0608 -0.0608 0.0000 0.0000 ( 57.92%) 0.7611* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 -0.0091 0.0091 4. (1.99050) BD ( 1)Si 1 - H 5 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 -0.0608 0.0608 0.0000 0.0000 ( 57.92%) 0.7611* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 0.0091 0.0091 5. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99926) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0002 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. (1.99994) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99994) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00000) RY*( 1)Si 1 s(100.00%) 11. (0.00000) RY*( 2)Si 1 s(100.00%) 12. (0.00000) RY*( 3)Si 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Si 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00(100.00%) 15. (0.00001) RY*( 6)Si 1 s( 0.00%)p 1.00( 1.48%)d66.65( 98.52%) 16. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00( 1.48%)d66.65( 98.52%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.48%)d66.65( 98.52%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00040) RY*( 1) H 2 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 -0.1461 -0.1461 -0.1461 21. (0.00002) RY*( 2) H 2 s( 2.24%)p43.60( 97.76%) 22. (0.00002) RY*( 3) H 2 s( 2.14%)p45.71( 97.86%) 23. (0.00002) RY*( 4) H 2 s( 2.05%)p47.81( 97.95%) 24. (0.00040) RY*( 1) H 3 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.1461 0.1461 -0.1461 25. (0.00002) RY*( 2) H 3 s( 2.24%)p43.60( 97.76%) 26. (0.00002) RY*( 3) H 3 s( 2.14%)p45.71( 97.86%) 27. (0.00002) RY*( 4) H 3 s( 2.05%)p47.81( 97.95%) 28. (0.00040) RY*( 1) H 4 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.1461 -0.1461 0.1461 29. (0.00002) RY*( 2) H 4 s( 2.24%)p43.60( 97.76%) 30. (0.00002) RY*( 3) H 4 s( 2.14%)p45.71( 97.86%) 31. (0.00002) RY*( 4) H 4 s( 2.05%)p47.81( 97.95%) 32. (0.00040) RY*( 1) H 5 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 -0.1461 0.1461 0.1461 33. (0.00002) RY*( 2) H 5 s( 2.24%)p43.60( 97.76%) 34. (0.00002) RY*( 3) H 5 s( 2.14%)p45.71( 97.86%) 35. (0.00002) RY*( 4) H 5 s( 2.05%)p47.81( 97.95%) 36. (0.00927) BD*( 1)Si 1 - H 2 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 0.0608 0.0608 0.0000 0.0000 ( 42.08%) -0.6487* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 -0.0091 -0.0091 37. (0.00927) BD*( 1)Si 1 - H 3 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 -0.0608 -0.0608 0.0000 0.0000 ( 42.08%) -0.6487* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 0.0091 -0.0091 38. (0.00927) BD*( 1)Si 1 - H 4 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 0.0608 -0.0608 0.0000 0.0000 ( 42.08%) -0.6487* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 -0.0091 0.0091 39. (0.00927) BD*( 1)Si 1 - H 5 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 -0.0608 0.0608 0.0000 0.0000 ( 42.08%) -0.6487* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 0.0091 0.0091 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 6. CR ( 2)Si 1 / 20. RY*( 1) H 2 0.60 6.80 0.057 6. CR ( 2)Si 1 / 24. RY*( 1) H 3 0.60 6.80 0.057 6. CR ( 2)Si 1 / 28. RY*( 1) H 4 0.60 6.80 0.057 6. CR ( 2)Si 1 / 32. RY*( 1) H 5 0.60 6.80 0.057 6. CR ( 2)Si 1 / 36. BD*( 1)Si 1 - H 2 0.52 6.05 0.050 6. CR ( 2)Si 1 / 37. BD*( 1)Si 1 - H 3 0.52 6.05 0.050 6. CR ( 2)Si 1 / 38. BD*( 1)Si 1 - H 4 0.52 6.05 0.050 6. CR ( 2)Si 1 / 39. BD*( 1)Si 1 - H 5 0.52 6.05 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Si) 1. BD ( 1)Si 1 - H 2 1.99050 -0.43319 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.99050 -0.43319 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99050 -0.43319 36(g),37(g),39(g) 4. BD ( 1)Si 1 - H 5 1.99050 -0.43319 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.46381 6. CR ( 2)Si 1 1.99926 -5.81414 20(v),24(v),28(v),32(v) 36(g),37(g),38(g),39(g) 7. CR ( 3)Si 1 1.99994 -3.63237 8. CR ( 4)Si 1 1.99994 -3.63237 9. CR ( 5)Si 1 1.99994 -3.63237 10. RY*( 1)Si 1 0.00000 0.24259 11. RY*( 2)Si 1 0.00000 2.95265 12. RY*( 3)Si 1 0.00000 0.20088 13. RY*( 4)Si 1 0.00000 0.20088 14. RY*( 5)Si 1 0.00000 0.20088 15. RY*( 6)Si 1 0.00001 0.77980 16. RY*( 7)Si 1 0.00001 0.77980 17. RY*( 8)Si 1 0.00001 0.77980 18. RY*( 9)Si 1 0.00000 0.58084 19. RY*( 10)Si 1 0.00000 0.58084 20. RY*( 1) H 2 0.00040 0.98669 21. RY*( 2) H 2 0.00002 2.26880 22. RY*( 3) H 2 0.00002 2.26149 23. RY*( 4) H 2 0.00002 2.25481 24. RY*( 1) H 3 0.00040 0.98669 25. RY*( 2) H 3 0.00002 2.26880 26. RY*( 3) H 3 0.00002 2.26149 27. RY*( 4) H 3 0.00002 2.25481 28. RY*( 1) H 4 0.00040 0.98669 29. RY*( 2) H 4 0.00002 2.26880 30. RY*( 3) H 4 0.00002 2.26149 31. RY*( 4) H 4 0.00002 2.25481 32. RY*( 1) H 5 0.00040 0.98669 33. RY*( 2) H 5 0.00002 2.26880 34. RY*( 3) H 5 0.00002 2.26149 35. RY*( 4) H 5 0.00002 2.25481 36. BD*( 1)Si 1 - H 2 0.00927 0.23346 37. BD*( 1)Si 1 - H 3 0.00927 0.23346 38. BD*( 1)Si 1 - H 4 0.00927 0.23346 39. BD*( 1)Si 1 - H 5 0.00927 0.23346 ------------------------------- Total Lewis 17.96105 ( 99.7836%) Valence non-Lewis 0.03708 ( 0.2060%) Rydberg non-Lewis 0.00187 ( 0.0104%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|H4Si1|AL7215|27- Feb-2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty integral=grid=ultrafine||SiH4 Optimisation||0,1|Si,-0.4643962722,0. 0154798461,0.|H,0.0305369163,-1.38445626,-0.000001717|H,0.0305636095,0 .715437966,1.2123750691|H,0.0305608056,0.7154399487,-1.2123750691|H,-1 .9492464202,0.0154977297,0.000001717||Version=EM64W-G09RevD.01|State=1 -A1|HF=-291.8880276|RMSD=7.568e-009|RMSF=2.483e-008|Dipole=0.,0.,0.|Qu adrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(Si1),4C3(H1)]||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 10:55:12 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\al7215\1stYearLab\al7215_SiH4_optf_pop.chk" ----------------- SiH4 Optimisation ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,-0.4643962722,0.0154798461,0. H,0,0.0305369163,-1.38445626,-0.000001717 H,0,0.0305636095,0.715437966,1.2123750691 H,0,0.0305608056,0.7154399487,-1.2123750691 H,0,-1.9492464202,0.0154977297,0.000001717 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4849 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4849 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4849 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.4849 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 -0.464396 0.015480 0.000000 2 1 0 0.030537 -1.384456 -0.000002 3 1 0 0.030564 0.715438 1.212375 4 1 0 0.030561 0.715440 -1.212375 5 1 0 -1.949246 0.015498 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484850 0.000000 3 H 1.484850 2.424750 0.000000 4 H 1.484850 2.424750 2.424750 0.000000 5 H 1.484850 2.424750 2.424750 2.424750 0.000000 Stoichiometry H4Si Framework group TD[O(Si),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 0.000000 0.000000 0.000000 2 1 0 0.857279 0.857279 0.857279 3 1 0 -0.857279 -0.857279 0.857279 4 1 0 -0.857279 0.857279 -0.857279 5 1 0 0.857279 -0.857279 -0.857279 --------------------------------------------------------------------- Rotational constants (GHZ): 85.2899908 85.2899908 85.2899908 Standard basis: 6-31G(d,p) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted cartesian basis functions of B3 symmetry. There are 12 symmetry adapted basis functions of A symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of B3 symmetry. 39 basis functions, 80 primitive gaussians, 39 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 21.2669574353 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 39 RedAO= T EigKep= 1.77D-02 NBF= 12 9 9 9 NBsUse= 39 1.00D-06 EigRej= -1.00D+00 NBFU= 12 9 9 9 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\al7215\1stYearLab\al7215_SiH4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1194226. 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) = -291.888027600 A.U. after 1 cycles NFock= 1 Conv=0.24D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 39 NBasis= 39 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 39 NOA= 9 NOB= 9 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=1169396. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.00D-15 1.11D-08 XBig12= 1.61D+01 2.30D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.00D-15 1.11D-08 XBig12= 2.11D-01 2.44D-01. 9 vectors produced by pass 2 Test12= 3.00D-15 1.11D-08 XBig12= 1.13D-03 1.23D-02. 9 vectors produced by pass 3 Test12= 3.00D-15 1.11D-08 XBig12= 1.81D-06 5.73D-04. 9 vectors produced by pass 4 Test12= 3.00D-15 1.11D-08 XBig12= 4.65D-10 1.03D-05. 4 vectors produced by pass 5 Test12= 3.00D-15 1.11D-08 XBig12= 1.08D-13 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 6.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 22.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -66.12596 -5.28056 -3.63858 -3.63858 -3.63858 Alpha occ. eigenvalues -- -0.54726 -0.35184 -0.35184 -0.35184 Alpha virt. eigenvalues -- 0.05053 0.05053 0.05053 0.12286 0.22050 Alpha virt. eigenvalues -- 0.23395 0.23395 0.23395 0.55590 0.55590 Alpha virt. eigenvalues -- 0.65901 0.65901 0.65901 0.97410 1.12832 Alpha virt. eigenvalues -- 1.12832 1.12832 1.97749 1.97749 1.97749 Alpha virt. eigenvalues -- 2.17574 2.17574 2.17574 2.23196 2.23196 Alpha virt. eigenvalues -- 2.42795 2.76530 2.76530 2.76530 3.04499 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -66.12596 -5.28056 -3.63858 -3.63858 -3.63858 1 1 Si 1S 0.99660 -0.26806 0.00000 0.00000 0.00000 2 2S 0.01292 1.02338 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.99148 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.99148 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99148 6 3S -0.02764 0.07827 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03151 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03151 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.03151 10 4S 0.00432 -0.01660 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00789 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00789 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00789 14 5XX 0.00972 -0.01932 0.00000 0.00000 0.00000 15 5YY 0.00972 -0.01932 0.00000 0.00000 0.00000 16 5ZZ 0.00972 -0.01932 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00095 18 5XZ 0.00000 0.00000 0.00000 0.00095 0.00000 19 5YZ 0.00000 0.00000 0.00095 0.00000 0.00000 20 2 H 1S 0.00016 -0.00068 -0.00042 -0.00042 -0.00042 21 2S 0.00002 0.00028 -0.00047 -0.00047 -0.00047 22 3PX 0.00009 -0.00022 -0.00043 -0.00007 -0.00007 23 3PY 0.00009 -0.00022 -0.00007 -0.00043 -0.00007 24 3PZ 0.00009 -0.00022 -0.00007 -0.00007 -0.00043 25 3 H 1S 0.00016 -0.00068 0.00042 0.00042 -0.00042 26 2S 0.00002 0.00028 0.00047 0.00047 -0.00047 27 3PX -0.00009 0.00022 -0.00043 -0.00007 0.00007 28 3PY -0.00009 0.00022 -0.00007 -0.00043 0.00007 29 3PZ 0.00009 -0.00022 0.00007 0.00007 -0.00043 30 4 H 1S 0.00016 -0.00068 0.00042 -0.00042 0.00042 31 2S 0.00002 0.00028 0.00047 -0.00047 0.00047 32 3PX -0.00009 0.00022 -0.00043 0.00007 -0.00007 33 3PY 0.00009 -0.00022 0.00007 -0.00043 0.00007 34 3PZ -0.00009 0.00022 -0.00007 0.00007 -0.00043 35 5 H 1S 0.00016 -0.00068 -0.00042 0.00042 0.00042 36 2S 0.00002 0.00028 -0.00047 0.00047 0.00047 37 3PX 0.00009 -0.00022 -0.00043 0.00007 0.00007 38 3PY -0.00009 0.00022 0.00007 -0.00043 -0.00007 39 3PZ -0.00009 0.00022 0.00007 -0.00007 -0.00043 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V Eigenvalues -- -0.54726 -0.35184 -0.35184 -0.35184 0.05053 1 1 Si 1S 0.05925 0.00000 0.00000 0.00000 0.00000 2 2S -0.27507 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.16968 -0.09878 4 2PY 0.00000 -0.16968 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.16968 0.00000 0.00000 6 3S 0.58223 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.40049 0.30912 8 3PY 0.00000 0.40049 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.40049 0.00000 0.00000 10 4S 0.13912 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.09051 1.32295 12 4PY 0.00000 0.09051 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.09051 0.00000 0.00000 14 5XX -0.01270 0.00000 0.00000 0.00000 0.00000 15 5YY -0.01270 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.01270 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.07455 0.00000 0.00000 18 5XZ 0.00000 0.07455 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.07455 -0.14210 20 2 H 1S 0.12832 0.17278 0.17278 0.17278 -0.08967 21 2S 0.08859 0.19100 0.19100 0.19100 -0.65470 22 3PX -0.00647 -0.00463 -0.00463 -0.00112 0.01247 23 3PY -0.00647 -0.00112 -0.00463 -0.00463 -0.00561 24 3PZ -0.00647 -0.00463 -0.00112 -0.00463 -0.00561 25 3 H 1S 0.12832 -0.17278 0.17278 -0.17278 0.08967 26 2S 0.08859 -0.19100 0.19100 -0.19100 0.65470 27 3PX 0.00647 -0.00463 0.00463 -0.00112 0.01247 28 3PY 0.00647 -0.00112 0.00463 -0.00463 -0.00561 29 3PZ -0.00647 0.00463 -0.00112 0.00463 0.00561 30 4 H 1S 0.12832 0.17278 -0.17278 -0.17278 0.08967 31 2S 0.08859 0.19100 -0.19100 -0.19100 0.65470 32 3PX 0.00647 0.00463 -0.00463 -0.00112 0.01247 33 3PY -0.00647 -0.00112 0.00463 0.00463 0.00561 34 3PZ 0.00647 0.00463 -0.00112 -0.00463 -0.00561 35 5 H 1S 0.12832 -0.17278 -0.17278 0.17278 -0.08967 36 2S 0.08859 -0.19100 -0.19100 0.19100 -0.65470 37 3PX -0.00647 0.00463 0.00463 -0.00112 0.01247 38 3PY 0.00647 -0.00112 -0.00463 0.00463 0.00561 39 3PZ 0.00647 -0.00463 -0.00112 0.00463 0.00561 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (A1)--V (T2)--V Eigenvalues -- 0.05053 0.05053 0.12286 0.22050 0.23395 1 1 Si 1S 0.00000 0.00000 0.07481 -0.01739 0.00000 2 2S 0.00000 0.00000 -0.18524 -0.12336 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY -0.09878 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.09878 0.00000 0.00000 -0.28916 6 3S 0.00000 0.00000 1.59937 -1.06382 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.30912 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.30912 0.00000 0.00000 1.29279 10 4S 0.00000 0.00000 -0.09324 3.88850 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 1.32295 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.32295 0.00000 0.00000 -0.98187 14 5XX 0.00000 0.00000 -0.03699 0.05295 0.00000 15 5YY 0.00000 0.00000 -0.03699 0.05295 0.00000 16 5ZZ 0.00000 0.00000 -0.03699 0.05295 0.00000 17 5XY 0.00000 -0.14210 0.00000 0.00000 -0.00915 18 5XZ -0.14210 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.08967 -0.08967 -0.08792 -0.14418 0.01627 21 2S -0.65470 -0.65470 -0.51186 -1.07842 -0.17337 22 3PX -0.00561 -0.00561 -0.00878 0.00647 -0.01177 23 3PY 0.01247 -0.00561 -0.00878 0.00647 -0.01177 24 3PZ -0.00561 0.01247 -0.00878 0.00647 -0.00174 25 3 H 1S 0.08967 -0.08967 -0.08792 -0.14418 0.01627 26 2S 0.65470 -0.65470 -0.51186 -1.07842 -0.17337 27 3PX -0.00561 0.00561 0.00878 -0.00647 0.01177 28 3PY 0.01247 0.00561 0.00878 -0.00647 0.01177 29 3PZ 0.00561 0.01247 -0.00878 0.00647 -0.00174 30 4 H 1S -0.08967 0.08967 -0.08792 -0.14418 -0.01627 31 2S -0.65470 0.65470 -0.51186 -1.07842 0.17337 32 3PX 0.00561 -0.00561 0.00878 -0.00647 -0.01177 33 3PY 0.01247 0.00561 -0.00878 0.00647 0.01177 34 3PZ 0.00561 0.01247 0.00878 -0.00647 -0.00174 35 5 H 1S 0.08967 0.08967 -0.08792 -0.14418 -0.01627 36 2S 0.65470 0.65470 -0.51186 -1.07842 0.17337 37 3PX 0.00561 0.00561 -0.00878 0.00647 0.01177 38 3PY 0.01247 -0.00561 0.00878 -0.00647 -0.01177 39 3PZ -0.00561 0.01247 0.00878 -0.00647 -0.00174 16 17 18 19 20 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.23395 0.23395 0.55590 0.55590 0.65901 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.28916 0.00000 0.00000 0.03514 4 2PY -0.28916 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.29279 0.00000 0.00000 -0.03326 8 3PY 1.29279 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.98187 0.00000 0.00000 1.03582 12 4PY -0.98187 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.15191 0.94522 0.00000 15 5YY 0.00000 0.00000 -0.74263 -0.60416 0.00000 16 5ZZ 0.00000 0.00000 0.89454 -0.34105 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00915 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00915 0.00000 0.00000 0.88346 20 2 H 1S 0.01627 0.01627 0.00000 0.00000 0.25356 21 2S -0.17337 -0.17337 0.00000 0.00000 -0.87419 22 3PX -0.01177 -0.00174 -0.00822 0.05117 -0.02411 23 3PY -0.00174 -0.01177 -0.04020 -0.03271 0.00070 24 3PZ -0.01177 -0.01177 0.04842 -0.01846 0.00070 25 3 H 1S -0.01627 -0.01627 0.00000 0.00000 -0.25356 26 2S 0.17337 0.17337 0.00000 0.00000 0.87419 27 3PX -0.01177 -0.00174 0.00822 -0.05117 -0.02411 28 3PY -0.00174 -0.01177 0.04020 0.03271 0.00070 29 3PZ 0.01177 0.01177 0.04842 -0.01846 -0.00070 30 4 H 1S 0.01627 -0.01627 0.00000 0.00000 -0.25356 31 2S -0.17337 0.17337 0.00000 0.00000 0.87419 32 3PX 0.01177 -0.00174 0.00822 -0.05117 -0.02411 33 3PY -0.00174 0.01177 -0.04020 -0.03271 -0.00070 34 3PZ 0.01177 -0.01177 -0.04842 0.01846 0.00070 35 5 H 1S -0.01627 0.01627 0.00000 0.00000 0.25356 36 2S 0.17337 -0.17337 0.00000 0.00000 -0.87419 37 3PX 0.01177 -0.00174 -0.00822 0.05117 -0.02411 38 3PY -0.00174 0.01177 0.04020 0.03271 -0.00070 39 3PZ -0.01177 0.01177 -0.04842 0.01846 -0.00070 21 22 23 24 25 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.65901 0.65901 0.97410 1.12832 1.12832 1 1 Si 1S 0.00000 0.00000 -0.02882 0.00000 0.00000 2 2S 0.00000 0.00000 0.08247 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.10301 0.00000 4 2PY 0.00000 0.03514 0.00000 0.00000 0.10301 5 2PZ 0.03514 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.66991 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.30049 0.00000 8 3PY 0.00000 -0.03326 0.00000 0.00000 -0.30049 9 3PZ -0.03326 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 3.14717 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.40392 0.00000 12 4PY 0.00000 1.03582 0.00000 0.00000 0.40392 13 4PZ 1.03582 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.07911 0.00000 0.00000 15 5YY 0.00000 0.00000 0.07911 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.07911 0.00000 0.00000 17 5XY 0.88346 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.88346 0.00000 0.00000 -0.59298 19 5YZ 0.00000 0.00000 0.00000 -0.59298 0.00000 20 2 H 1S 0.25356 0.25356 0.69722 0.66841 0.66841 21 2S -0.87419 -0.87419 -1.49246 -0.59974 -0.59974 22 3PX 0.00070 0.00070 -0.01373 0.05002 0.01240 23 3PY 0.00070 -0.02411 -0.01373 0.01240 0.05002 24 3PZ -0.02411 0.00070 -0.01373 0.01240 0.01240 25 3 H 1S 0.25356 -0.25356 0.69722 -0.66841 -0.66841 26 2S -0.87419 0.87419 -1.49246 0.59974 0.59974 27 3PX -0.00070 0.00070 0.01373 0.05002 0.01240 28 3PY -0.00070 -0.02411 0.01373 0.01240 0.05002 29 3PZ -0.02411 -0.00070 -0.01373 -0.01240 -0.01240 30 4 H 1S -0.25356 0.25356 0.69722 -0.66841 0.66841 31 2S 0.87419 -0.87419 -1.49246 0.59974 -0.59974 32 3PX 0.00070 -0.00070 0.01373 0.05002 -0.01240 33 3PY -0.00070 -0.02411 -0.01373 -0.01240 0.05002 34 3PZ -0.02411 -0.00070 0.01373 0.01240 -0.01240 35 5 H 1S -0.25356 -0.25356 0.69722 0.66841 -0.66841 36 2S 0.87419 0.87419 -1.49246 -0.59974 0.59974 37 3PX -0.00070 -0.00070 -0.01373 0.05002 -0.01240 38 3PY 0.00070 -0.02411 0.01373 -0.01240 0.05002 39 3PZ -0.02411 0.00070 0.01373 -0.01240 0.01240 26 27 28 29 30 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.12832 1.97749 1.97749 1.97749 2.17574 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.03577 5 2PZ 0.10301 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.13066 9 3PZ -0.30049 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.26267 13 4PZ 0.40392 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY -0.59298 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.22897 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.66841 0.00000 0.00000 0.00000 -0.06183 21 2S -0.59974 0.00000 0.00000 0.00000 0.15355 22 3PX 0.01240 0.00000 0.35357 0.35357 -0.19715 23 3PY 0.01240 0.35357 -0.35357 0.00000 0.43563 24 3PZ 0.05002 -0.35357 0.00000 -0.35357 -0.19715 25 3 H 1S 0.66841 0.00000 0.00000 0.00000 0.06183 26 2S -0.59974 0.00000 0.00000 0.00000 -0.15355 27 3PX -0.01240 0.00000 -0.35357 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38 3PY 0.00072 0.00011 -0.00008 0.00004 0.00525 39 3PZ -0.00197 0.00004 -0.00004 0.00000 0.00525 36 37 38 39 36 2S 0.23459 37 3PX -0.00511 0.00017 38 3PY 0.00511 -0.00015 0.00017 39 3PZ 0.00511 -0.00015 0.00015 0.00017 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.13714 2 2S -0.14013 2.24627 3 2PX 0.00000 0.00000 2.02364 4 2PY 0.00000 0.00000 0.00000 2.02364 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.02364 6 3S -0.00011 -0.04529 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.02056 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02056 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02056 10 4S 0.00100 -0.02674 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00325 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00325 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00325 14 5XX 0.00006 -0.00507 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00507 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00507 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00001 -0.00119 -0.00079 -0.00079 -0.00079 21 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 22 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 23 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 24 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 25 3 H 1S 0.00001 -0.00119 -0.00079 -0.00079 -0.00079 26 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 27 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 28 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 29 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 30 4 H 1S 0.00001 -0.00119 -0.00079 -0.00079 -0.00079 31 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 32 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 33 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 34 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 35 5 H 1S 0.00001 -0.00119 -0.00079 -0.00079 -0.00079 36 2S 0.00015 -0.00590 -0.00208 -0.00208 -0.00208 37 3PX 0.00000 -0.00003 0.00000 -0.00002 -0.00002 38 3PY 0.00000 -0.00003 -0.00002 0.00000 -0.00002 39 3PZ 0.00000 -0.00003 -0.00002 -0.00002 0.00000 6 7 8 9 10 6 3S 0.69177 7 3PX 0.00000 0.32278 8 3PY 0.00000 0.00000 0.32278 9 3PZ 0.00000 0.00000 0.00000 0.32278 10 4S 0.13374 0.00000 0.00000 0.00000 0.03930 11 4PX 0.00000 0.04754 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.04754 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.04754 0.00000 14 5XX -0.01347 0.00000 0.00000 0.00000 -0.00165 15 5YY -0.01347 0.00000 0.00000 0.00000 -0.00165 16 5ZZ -0.01347 0.00000 0.00000 0.00000 -0.00165 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.03216 0.02927 0.02927 0.02927 0.00913 21 2S 0.05009 0.04269 0.04269 0.04269 0.01478 22 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 23 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 24 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 25 3 H 1S 0.03216 0.02927 0.02927 0.02927 0.00913 26 2S 0.05009 0.04269 0.04269 0.04269 0.01478 27 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 28 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 29 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 30 4 H 1S 0.03216 0.02927 0.02927 0.02927 0.00913 31 2S 0.05009 0.04269 0.04269 0.04269 0.01478 32 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 33 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 34 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 35 5 H 1S 0.03216 0.02927 0.02927 0.02927 0.00913 36 2S 0.05009 0.04269 0.04269 0.04269 0.01478 37 3PX 0.00070 0.00001 0.00041 0.00041 0.00008 38 3PY 0.00070 0.00041 0.00001 0.00041 0.00008 39 3PZ 0.00070 0.00041 0.00041 0.00001 0.00008 11 12 13 14 15 11 4PX 0.01651 12 4PY 0.00000 0.01651 13 4PZ 0.00000 0.00000 0.01651 14 5XX 0.00000 0.00000 0.00000 0.00126 15 5YY 0.00000 0.00000 0.00000 0.00042 0.00126 16 5ZZ 0.00000 0.00000 0.00000 0.00042 0.00042 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 21 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 22 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 23 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 24 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 25 3 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 26 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 27 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 28 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 29 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 30 4 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 31 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 32 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 33 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 34 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 35 5 H 1S 0.00650 0.00650 0.00650 -0.00050 -0.00050 36 2S 0.01265 0.01265 0.01265 -0.00076 -0.00076 37 3PX -0.00001 0.00003 0.00003 0.00000 -0.00002 38 3PY 0.00003 -0.00001 0.00003 -0.00002 0.00000 39 3PZ 0.00003 0.00003 -0.00001 -0.00002 -0.00002 16 17 18 19 20 16 5ZZ 0.00126 17 5XY 0.00000 0.01112 18 5XZ 0.00000 0.00000 0.01112 19 5YZ 0.00000 0.00000 0.00000 0.01112 20 2 H 1S -0.00050 0.00476 0.00476 0.00476 0.21206 21 2S -0.00076 0.00304 0.00304 0.00304 0.14532 22 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 23 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 24 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 25 3 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 26 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 27 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 28 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 29 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 30 4 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 31 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 32 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 33 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 34 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 35 5 H 1S -0.00050 0.00476 0.00476 0.00476 -0.00002 36 2S -0.00076 0.00304 0.00304 0.00304 -0.00182 37 3PX -0.00002 0.00005 0.00005 0.00003 0.00000 38 3PY -0.00002 0.00005 0.00003 0.00005 0.00000 39 3PZ 0.00000 0.00003 0.00005 0.00005 0.00000 21 22 23 24 25 21 2S 0.23459 22 3PX 0.00000 0.00017 23 3PY 0.00000 0.00000 0.00017 24 3PZ 0.00000 0.00000 0.00000 0.00017 25 3 H 1S -0.00182 0.00000 0.00000 0.00000 0.21206 26 2S -0.01054 0.00002 0.00002 0.00000 0.14532 27 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 31 2S -0.01054 0.00002 0.00000 0.00002 -0.00182 32 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01054 0.00000 0.00002 0.00002 -0.00182 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.23459 27 3PX 0.00000 0.00017 28 3PY 0.00000 0.00000 0.00017 29 3PZ 0.00000 0.00000 0.00000 0.00017 30 4 H 1S -0.00182 0.00000 0.00000 0.00000 0.21206 31 2S -0.01054 0.00000 0.00002 0.00002 0.14532 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 -0.00002 36 2S -0.01054 0.00002 0.00000 0.00002 -0.00182 37 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.23459 32 3PX 0.00000 0.00017 33 3PY 0.00000 0.00000 0.00017 34 3PZ 0.00000 0.00000 0.00000 0.00017 35 5 H 1S -0.00182 0.00000 0.00000 0.00000 0.21206 36 2S -0.01054 0.00002 0.00002 0.00000 0.14532 37 3PX 0.00002 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 36 2S 0.23459 37 3PX 0.00000 0.00017 38 3PY 0.00000 0.00000 0.00017 39 3PZ 0.00000 0.00000 0.00000 0.00017 Gross orbital populations: 1 1 1 Si 1S 1.99873 2 2S 1.99018 3 2PX 1.98824 4 2PY 1.98824 5 2PZ 1.98824 6 3S 1.07709 7 3PX 0.64090 8 3PY 0.64090 9 3PZ 0.64090 10 4S 0.23896 11 4PX 0.13762 12 4PY 0.13762 13 4PZ 0.13762 14 5XX -0.02326 15 5YY -0.02326 16 5ZZ -0.02326 17 5XY 0.04280 18 5XZ 0.04280 19 5YZ 0.04280 20 2 H 1S 0.50968 21 2S 0.56870 22 3PX 0.00188 23 3PY 0.00188 24 3PZ 0.00188 25 3 H 1S 0.50968 26 2S 0.56870 27 3PX 0.00188 28 3PY 0.00188 29 3PZ 0.00188 30 4 H 1S 0.50968 31 2S 0.56870 32 3PX 0.00188 33 3PY 0.00188 34 3PZ 0.00188 35 5 H 1S 0.50968 36 2S 0.56870 37 3PX 0.00188 38 3PY 0.00188 39 3PZ 0.00188 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109451 0.388608 0.388608 0.388608 0.388608 2 H 0.388608 0.737795 -0.014124 -0.014124 -0.014124 3 H 0.388608 -0.014124 0.737795 -0.014124 -0.014124 4 H 0.388608 -0.014124 -0.014124 0.737795 -0.014124 5 H 0.388608 -0.014124 -0.014124 -0.014124 0.737795 Mulliken charges: 1 1 Si 0.336118 2 H -0.084029 3 H -0.084029 4 H -0.084029 5 H -0.084029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 APT charges: 1 1 Si 0.989968 2 H -0.247492 3 H -0.247492 4 H -0.247492 5 H -0.247492 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.9512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3456 YY= -16.3456 ZZ= -16.3456 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.9078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.7139 YYYY= -40.7139 ZZZZ= -40.7139 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3926 XXZZ= -13.3926 YYZZ= -13.3926 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.126695743528D+01 E-N=-7.363950940406D+02 KE= 2.908038074164D+02 Symmetry A KE= 2.128017434881D+02 Symmetry B1 KE= 2.600068797610D+01 Symmetry B2 KE= 2.600068797610D+01 Symmetry B3 KE= 2.600068797610D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.125956 92.107457 2 (A1)--O -5.280557 13.113554 3 (T2)--O -3.638583 12.146403 4 (T2)--O -3.638583 12.146403 5 (T2)--O -3.638583 12.146403 6 (A1)--O -0.547263 1.179861 7 (T2)--O -0.351840 0.853941 8 (T2)--O -0.351840 0.853941 9 (T2)--O -0.351840 0.853941 10 (T2)--V 0.050532 0.583186 11 (T2)--V 0.050532 0.583186 12 (T2)--V 0.050532 0.583186 13 (A1)--V 0.122858 1.742232 14 (A1)--V 0.220504 0.580682 15 (T2)--V 0.233949 1.592072 16 (T2)--V 0.233949 1.592072 17 (T2)--V 0.233949 1.592072 18 (E)--V 0.555899 1.530218 19 (E)--V 0.555899 1.530218 20 (T2)--V 0.659013 1.490534 21 (T2)--V 0.659013 1.490534 22 (T2)--V 0.659013 1.490534 23 (A1)--V 0.974098 2.239844 24 (T2)--V 1.128318 2.545093 25 (T2)--V 1.128318 2.545093 26 (T2)--V 1.128318 2.545093 27 (T1)--V 1.977492 2.751417 28 (T1)--V 1.977492 2.751417 29 (T1)--V 1.977492 2.751417 30 (T2)--V 2.175736 2.976019 31 (T2)--V 2.175736 2.976019 32 (T2)--V 2.175736 2.976019 33 (E)--V 2.231959 3.048655 34 (E)--V 2.231959 3.048655 35 (A1)--V 2.427953 4.147818 36 (T2)--V 2.765298 3.905352 37 (T2)--V 2.765298 3.905352 38 (T2)--V 2.765298 3.905352 39 (A1)--V 3.044988 7.893774 Total kinetic energy from orbitals= 2.908038074164D+02 Exact polarizability: 22.798 0.000 22.798 0.000 0.000 22.798 Approx polarizability: 29.667 0.000 29.667 0.000 0.000 29.667 ******************************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: SiH4 Optimisation Storage needed: 4839 in NPA, 6245 in NBO ( 268435281 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Cor( 1S) 2.00000 -65.46382 2 Si 1 S Cor( 2S) 1.99926 -5.81440 3 Si 1 S Val( 3S) 1.07727 -0.25839 4 Si 1 S Ryd( 4S) 0.00000 0.24259 5 Si 1 S Ryd( 5S) 0.00000 2.95265 6 Si 1 px Cor( 2p) 1.99994 -3.63237 7 Si 1 px Val( 3p) 0.75345 -0.01446 8 Si 1 px Ryd( 4p) 0.00000 0.20088 9 Si 1 py Cor( 2p) 1.99994 -3.63237 10 Si 1 py Val( 3p) 0.75345 -0.01446 11 Si 1 py Ryd( 4p) 0.00000 0.20088 12 Si 1 pz Cor( 2p) 1.99994 -3.63237 13 Si 1 pz Val( 3p) 0.75345 -0.01446 14 Si 1 pz Ryd( 4p) 0.00000 0.20088 15 Si 1 dxy Ryd( 3d) 0.01131 0.80645 16 Si 1 dxz Ryd( 3d) 0.01131 0.80645 17 Si 1 dyz Ryd( 3d) 0.01131 0.80645 18 Si 1 dx2y2 Ryd( 3d) 0.00000 0.58084 19 Si 1 dz2 Ryd( 3d) 0.00000 0.58084 20 H 2 S Val( 1S) 1.15662 -0.14568 21 H 2 S Ryd( 2S) 0.00037 0.86674 22 H 2 px Ryd( 2p) 0.00012 2.30217 23 H 2 py Ryd( 2p) 0.00012 2.30217 24 H 2 pz Ryd( 2p) 0.00012 2.30217 25 H 3 S Val( 1S) 1.15662 -0.14568 26 H 3 S Ryd( 2S) 0.00037 0.86674 27 H 3 px Ryd( 2p) 0.00012 2.30217 28 H 3 py Ryd( 2p) 0.00012 2.30217 29 H 3 pz Ryd( 2p) 0.00012 2.30217 30 H 4 S Val( 1S) 1.15662 -0.14568 31 H 4 S Ryd( 2S) 0.00037 0.86674 32 H 4 px Ryd( 2p) 0.00012 2.30217 33 H 4 py Ryd( 2p) 0.00012 2.30217 34 H 4 pz Ryd( 2p) 0.00012 2.30217 35 H 5 S Val( 1S) 1.15662 -0.14568 36 H 5 S Ryd( 2S) 0.00037 0.86674 37 H 5 px Ryd( 2p) 0.00012 2.30217 38 H 5 py Ryd( 2p) 0.00012 2.30217 39 H 5 pz Ryd( 2p) 0.00012 2.30217 WARNING: Population inversion found on atom Si 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 0.62938 9.99907 3.33761 0.03394 13.37062 H 2 -0.15735 0.00000 1.15662 0.00072 1.15735 H 3 -0.15735 0.00000 1.15662 0.00072 1.15735 H 4 -0.15735 0.00000 1.15662 0.00072 1.15735 H 5 -0.15735 0.00000 1.15662 0.00072 1.15735 ======================================================================= * Total * 0.00000 9.99907 7.96410 0.03683 18.00000 Natural Population -------------------------------------------------------- Core 9.99907 ( 99.9907% of 10) Valence 7.96410 ( 99.5513% of 8) Natural Minimal Basis 17.96317 ( 99.7954% of 18) Natural Rydberg Basis 0.03683 ( 0.2046% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.08)3p( 2.26)3d( 0.03) H 2 1S( 1.16) H 3 1S( 1.16) H 4 1S( 1.16) H 5 1S( 1.16) 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 17.96105 0.03895 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.96198 ( 99.525% of 8) ================== ============================ Total Lewis 17.96105 ( 99.784% of 18) ----------------------------------------------------- Valence non-Lewis 0.03708 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03895 ( 0.216% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99050) BD ( 1)Si 1 - H 2 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 0.0608 0.0608 0.0000 0.0000 ( 57.92%) 0.7611* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 -0.0091 -0.0091 2. (1.99050) BD ( 1)Si 1 - H 3 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 -0.0608 -0.0608 0.0000 0.0000 ( 57.92%) 0.7611* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 0.0091 -0.0091 3. (1.99050) BD ( 1)Si 1 - H 4 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 0.0608 -0.0608 0.0000 0.0000 ( 57.92%) 0.7611* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 -0.0091 0.0091 4. (1.99050) BD ( 1)Si 1 - H 5 ( 42.08%) 0.6487*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 -0.0608 0.0608 0.0000 0.0000 ( 57.92%) 0.7611* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 0.0091 0.0091 5. (2.00000) CR ( 1)Si 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99926) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0002 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. (1.99994) CR ( 3)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99994) CR ( 4)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99994) CR ( 5)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00000) RY*( 1)Si 1 s(100.00%) 11. (0.00000) RY*( 2)Si 1 s(100.00%) 12. (0.00000) RY*( 3)Si 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 4)Si 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 5)Si 1 s( 0.00%)p 1.00(100.00%) 15. (0.00001) RY*( 6)Si 1 s( 0.00%)p 1.00( 1.48%)d66.65( 98.52%) 16. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00( 1.48%)d66.65( 98.52%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.48%)d66.65( 98.52%) 18. (0.00000) RY*( 9)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 19. (0.00000) RY*(10)Si 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00040) RY*( 1) H 2 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 -0.1461 -0.1461 -0.1461 21. (0.00002) RY*( 2) H 2 s( 2.24%)p43.60( 97.76%) 22. (0.00002) RY*( 3) H 2 s( 2.14%)p45.71( 97.86%) 23. (0.00002) RY*( 4) H 2 s( 2.05%)p47.81( 97.95%) 24. (0.00040) RY*( 1) H 3 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.1461 0.1461 -0.1461 25. (0.00002) RY*( 2) H 3 s( 2.24%)p43.60( 97.76%) 26. (0.00002) RY*( 3) H 3 s( 2.14%)p45.71( 97.86%) 27. (0.00002) RY*( 4) H 3 s( 2.05%)p47.81( 97.95%) 28. (0.00040) RY*( 1) H 4 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 0.1461 -0.1461 0.1461 29. (0.00002) RY*( 2) H 4 s( 2.24%)p43.60( 97.76%) 30. (0.00002) RY*( 3) H 4 s( 2.14%)p45.71( 97.86%) 31. (0.00002) RY*( 4) H 4 s( 2.05%)p47.81( 97.95%) 32. (0.00040) RY*( 1) H 5 s( 93.59%)p 0.07( 6.41%) -0.0054 0.9674 -0.1461 0.1461 0.1461 33. (0.00002) RY*( 2) H 5 s( 2.24%)p43.60( 97.76%) 34. (0.00002) RY*( 3) H 5 s( 2.14%)p45.71( 97.86%) 35. (0.00002) RY*( 4) H 5 s( 2.05%)p47.81( 97.95%) 36. (0.00927) BD*( 1)Si 1 - H 2 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 0.0608 0.0608 0.0000 0.0000 ( 42.08%) -0.6487* H 2 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 -0.0091 -0.0091 37. (0.00927) BD*( 1)Si 1 - H 3 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0608 -0.0608 -0.0608 0.0000 0.0000 ( 42.08%) -0.6487* H 3 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 0.0091 -0.0091 38. (0.00927) BD*( 1)Si 1 - H 4 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4963 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 0.0608 -0.0608 0.0000 0.0000 ( 42.08%) -0.6487* H 4 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 0.0091 -0.0091 0.0091 39. (0.00927) BD*( 1)Si 1 - H 5 ( 57.92%) 0.7611*Si 1 s( 25.00%)p 2.96( 73.89%)d 0.04( 1.11%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4963 0.0000 0.0000 -0.4963 0.0000 0.0000 -0.4963 0.0000 -0.0608 -0.0608 0.0608 0.0000 0.0000 ( 42.08%) -0.6487* H 5 s( 99.97%)p 0.00( 0.03%) 0.9999 0.0014 -0.0091 0.0091 0.0091 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 ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Si 1 - H 2 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 2. BD ( 1)Si 1 - H 3 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 3. BD ( 1)Si 1 - H 4 / 39. BD*( 1)Si 1 - H 5 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 1.77 0.67 0.031 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 1.77 0.67 0.031 6. CR ( 2)Si 1 / 20. RY*( 1) H 2 0.60 6.80 0.057 6. CR ( 2)Si 1 / 24. RY*( 1) H 3 0.60 6.80 0.057 6. CR ( 2)Si 1 / 28. RY*( 1) H 4 0.60 6.80 0.057 6. CR ( 2)Si 1 / 32. RY*( 1) H 5 0.60 6.80 0.057 6. CR ( 2)Si 1 / 36. BD*( 1)Si 1 - H 2 0.52 6.05 0.050 6. CR ( 2)Si 1 / 37. BD*( 1)Si 1 - H 3 0.52 6.05 0.050 6. CR ( 2)Si 1 / 38. BD*( 1)Si 1 - H 4 0.52 6.05 0.050 6. CR ( 2)Si 1 / 39. BD*( 1)Si 1 - H 5 0.52 6.05 0.050 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Si) 1. BD ( 1)Si 1 - H 2 1.99050 -0.43319 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.99050 -0.43319 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99050 -0.43319 36(g),37(g),39(g) 4. BD ( 1)Si 1 - H 5 1.99050 -0.43319 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.46381 6. CR ( 2)Si 1 1.99926 -5.81414 20(v),24(v),28(v),32(v) 36(g),37(g),38(g),39(g) 7. CR ( 3)Si 1 1.99994 -3.63237 8. CR ( 4)Si 1 1.99994 -3.63237 9. CR ( 5)Si 1 1.99994 -3.63237 10. RY*( 1)Si 1 0.00000 0.24259 11. RY*( 2)Si 1 0.00000 2.95265 12. RY*( 3)Si 1 0.00000 0.20088 13. RY*( 4)Si 1 0.00000 0.20088 14. RY*( 5)Si 1 0.00000 0.20088 15. RY*( 6)Si 1 0.00001 0.77980 16. RY*( 7)Si 1 0.00001 0.77980 17. RY*( 8)Si 1 0.00001 0.77980 18. RY*( 9)Si 1 0.00000 0.58084 19. RY*( 10)Si 1 0.00000 0.58084 20. RY*( 1) H 2 0.00040 0.98669 21. RY*( 2) H 2 0.00002 2.26880 22. RY*( 3) H 2 0.00002 2.26149 23. RY*( 4) H 2 0.00002 2.25481 24. RY*( 1) H 3 0.00040 0.98669 25. RY*( 2) H 3 0.00002 2.26880 26. RY*( 3) H 3 0.00002 2.26149 27. RY*( 4) H 3 0.00002 2.25481 28. RY*( 1) H 4 0.00040 0.98669 29. RY*( 2) H 4 0.00002 2.26880 30. RY*( 3) H 4 0.00002 2.26149 31. RY*( 4) H 4 0.00002 2.25481 32. RY*( 1) H 5 0.00040 0.98669 33. RY*( 2) H 5 0.00002 2.26880 34. RY*( 3) H 5 0.00002 2.26149 35. RY*( 4) H 5 0.00002 2.25481 36. BD*( 1)Si 1 - H 2 0.00927 0.23346 37. BD*( 1)Si 1 - H 3 0.00927 0.23346 38. BD*( 1)Si 1 - H 4 0.00927 0.23346 39. BD*( 1)Si 1 - H 5 0.00927 0.23346 ------------------------------- Total Lewis 17.96105 ( 99.7836%) Valence non-Lewis 0.03708 ( 0.2060%) Rydberg non-Lewis 0.00187 ( 0.0104%) ------------------------------- Total unit 1 18.00000 (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 --- -0.0035 -0.0028 0.0036 21.9490 21.9490 21.9490 Low frequencies --- 919.2084 919.2084 919.2084 Diagonal vibrational polarizability: 5.0952381 5.0952381 5.0952381 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 T2 T2 T2 Frequencies -- 919.2084 919.2084 919.2084 Red. masses -- 1.0954 1.0954 1.0954 Frc consts -- 0.5453 0.5453 0.5453 IR Inten -- 136.1485 136.1485 136.1485 Atom AN X Y Z X Y Z X Y Z 1 14 0.02 0.04 -0.04 0.05 -0.03 -0.01 0.02 0.03 0.04 2 1 -0.10 -0.36 0.47 -0.48 0.34 0.14 0.12 0.03 -0.08 3 1 0.19 -0.07 0.06 -0.42 0.40 -0.03 -0.20 -0.29 -0.49 4 1 -0.40 -0.19 0.17 -0.27 0.03 0.34 -0.12 -0.46 -0.32 5 1 -0.11 -0.48 0.36 -0.22 -0.03 -0.24 -0.44 -0.15 -0.26 4 5 6 E E A1 Frequencies -- 978.7776 978.7776 2244.4042 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 0.5689 0.5689 2.9911 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.40 -0.28 -0.12 -0.09 -0.30 0.39 -0.29 -0.29 -0.29 3 1 -0.40 0.28 -0.12 0.09 0.30 0.39 0.29 0.29 -0.29 4 1 -0.40 -0.28 0.12 0.09 -0.30 -0.39 0.29 -0.29 0.29 5 1 0.40 0.28 0.12 -0.09 0.30 -0.39 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 2254.9033 2254.9033 2254.9033 Red. masses -- 1.0514 1.0514 1.0514 Frc consts -- 3.1498 3.1498 3.1498 IR Inten -- 143.3961 143.3961 143.3961 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 -0.03 0.03 0.00 -0.03 -0.03 -0.04 0.00 0.00 2 1 -0.05 -0.06 -0.04 0.40 0.39 0.39 0.29 0.30 0.30 3 1 0.39 0.38 -0.38 0.02 0.01 -0.03 0.31 0.32 -0.32 4 1 -0.43 0.42 -0.42 -0.04 0.03 -0.05 0.25 -0.27 0.26 5 1 0.01 -0.02 0.00 -0.42 0.41 0.41 0.27 -0.28 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 32.00823 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 21.16006 21.16006 21.16006 X 0.55470 0.29839 0.77670 Y 0.83205 -0.19893 -0.51780 Z 0.00000 0.93348 -0.35862 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 4.09327 4.09327 4.09327 Rotational constants (GHZ): 85.28999 85.28999 85.28999 Zero-point vibrational energy 82089.5 (Joules/Mol) 19.61986 (Kcal/Mol) Vibrational temperatures: 1322.53 1322.53 1322.53 1408.24 1408.24 (Kelvin) 3229.19 3244.30 3244.30 3244.30 Zero-point correction= 0.031266 (Hartree/Particle) Thermal correction to Energy= 0.034330 Thermal correction to Enthalpy= 0.035274 Thermal correction to Gibbs Free Energy= 0.012051 Sum of electronic and zero-point Energies= -291.856761 Sum of electronic and thermal Energies= -291.853697 Sum of electronic and thermal Enthalpies= -291.852753 Sum of electronic and thermal Free Energies= -291.875977 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.543 8.205 48.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.322 Rotational 0.889 2.981 11.963 Vibrational 19.765 2.243 0.594 Q Log10(Q) Ln(Q) Total Bot 0.286521D-05 -5.542843 -12.762868 Total V=0 0.689604D+09 8.838600 20.351628 Vib (Bot) 0.438398D-14 -14.358131 -33.060819 Vib (V=0) 0.105514D+01 0.023312 0.053677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711783D+07 6.852348 15.778114 Rotational 0.918207D+02 1.962940 4.519837 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000000000 2 1 0.000000016 -0.000000046 0.000000000 3 1 0.000000016 0.000000023 0.000000040 4 1 0.000000016 0.000000023 -0.000000040 5 1 -0.000000049 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000049 RMS 0.000000025 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000049 RMS 0.000000026 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 R4 A1 R1 0.18718 R2 0.00165 0.18718 R3 0.00165 0.00165 0.18718 R4 0.00165 0.00165 0.00165 0.18718 A1 0.00084 0.00084 -0.00053 -0.00116 0.01493 A2 0.00132 -0.00034 0.00147 -0.00245 -0.00563 A3 0.00258 -0.00207 -0.00229 0.00178 -0.00952 A4 -0.00034 0.00132 0.00147 -0.00245 -0.00563 A5 -0.00207 0.00258 -0.00229 0.00178 -0.00952 A6 -0.00233 -0.00233 0.00217 0.00249 0.01537 D1 -0.00163 -0.00163 -0.00115 0.00442 -0.01139 D2 0.00134 0.00134 -0.00346 0.00077 0.00663 D3 -0.00177 0.00311 -0.00173 0.00038 0.00331 D4 -0.00311 0.00177 0.00173 -0.00038 -0.00331 A2 A3 A4 A5 A6 A2 0.02917 A3 -0.01714 0.05694 A4 0.00022 0.01521 0.02917 A5 0.01521 -0.02592 -0.01714 0.05694 A6 -0.02182 -0.01956 -0.02182 -0.01956 0.06738 D1 -0.01110 0.01285 -0.01110 0.01285 0.00790 D2 -0.00808 0.00733 -0.00808 0.00733 -0.00513 D3 -0.01186 -0.00189 0.00378 0.00922 -0.00256 D4 -0.00378 -0.00922 0.01186 0.00189 0.00256 D1 D2 D3 D4 D1 0.02755 D2 0.00178 0.01710 D3 0.00089 0.00855 0.01726 D4 -0.00089 -0.00855 0.00871 0.01726 ITU= 0 Eigenvalues --- 0.03456 0.03935 0.06155 0.09802 0.09889 Eigenvalues --- 0.18593 0.18593 0.18605 0.19212 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.52D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80596 0.00000 0.00000 0.00000 0.00000 2.80596 R2 2.80596 0.00000 0.00000 0.00000 0.00000 2.80596 R3 2.80596 0.00000 0.00000 0.00000 0.00000 2.80596 R4 2.80596 0.00000 0.00000 0.00000 0.00000 2.80596 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-2.453953D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4849 -DE/DX = 0.0 ! ! R4 R(1,5) 1.4849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RB3LYP|6-31G(d,p)|H4Si1|AL7215|27- Feb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||SiH4 Optimisation||0,1|Si,-0.4643962722,0.0154798461,0.| H,0.0305369163,-1.38445626,-0.000001717|H,0.0305636095,0.715437966,1.2 123750691|H,0.0305608056,0.7154399487,-1.2123750691|H,-1.9492464202,0. 0154977297,0.000001717||Version=EM64W-G09RevD.01|State=1-A1|HF=-291.88 80276|RMSD=2.449e-010|RMSF=2.507e-008|ZeroPoint=0.0312662|Thermal=0.03 43302|Dipole=0.,0.,0.|DipoleDeriv=0.9899683,0.,0.,0.,0.9899683,0.,0.,0 .,0.9899683,-0.2255345,0.0310507,0.,0.0310507,-0.3023848,-0.0000001,0. ,-0.0000001,-0.2145569,-0.2255357,-0.015526,-0.026892,-0.015526,-0.236 5132,-0.0380299,-0.026892,-0.0380299,-0.2804273,-0.2255356,-0.0155259, 0.0268919,-0.0155259,-0.2365134,0.03803,0.0268919,0.03803,-0.2804273,- 0.3133624,0.0000012,0.0000001,0.0000012,-0.2145569,0.,0.0000001,0.,-0. 2145569|Polar=22.7982772,0.,22.7982772,0.,0.,22.7982772|PG=TD [O(Si1), 4C3(H1)]|NImag=0||0.30577400,0.,0.30577400,0.,0.,0.30577400,-0.0426462 9,0.04779343,0.00000006,0.03878929,0.04779343,-0.16093481,-0.00000017, -0.05246256,0.16863390,0.00000006,-0.00000017,-0.02574941,-0.00000006, 0.00000018,0.02024168,-0.04264811,-0.02389766,-0.04139238,0.00348673,0 .00201199,0.00364901,0.03879129,-0.02389766,-0.05954480,-0.05853592,-0 .00416640,-0.00470361,-0.01065284,0.02623232,0.05733868,-0.04139238,-0 .05853592,-0.12713760,0.00008203,-0.00056356,0.00177210,0.04543617,0.0 6425453,0.13153490,-0.04264792,-0.02389760,0.04139214,0.00348672,0.002 01199,-0.00364901,0.00348680,0.00215423,-0.00356716,0.03879108,-0.0238 9760,-0.05954499,0.05853608,-0.00416637,-0.00470363,0.01065284,0.00215 421,0.00500994,-0.00504457,0.02623225,0.05733889,0.04139214,0.05853608 ,-0.12713760,-0.00008205,0.00056354,0.00177213,0.00356714,0.00504459,- 0.00794153,-0.04543591,-0.06425471,0.13153490,-0.17783169,0.00000183,0 .00000018,-0.00311644,0.00064515,0.,-0.00311670,-0.00032249,-0.0005586 7,-0.00311667,-0.00032249,0.00055868,0.18718151,0.00000183,-0.02574941 ,0.,0.01300191,0.00170816,-0.00000002,-0.00650086,0.00189979,-0.000110 48,-0.00650087,0.00189979,0.00011050,-0.00000201,0.02024168,0.00000018 ,0.,-0.02574941,0.00000002,0.,0.00196350,-0.01125994,-0.00011036,0.001 77213,0.01125994,0.00011036,0.00177210,-0.00000019,0.,0.02024168||0.,0 .,0.,-0.00000002,0.00000005,0.,-0.00000002,-0.00000002,-0.00000004,-0. 00000002,-0.00000002,0.00000004,0.00000005,0.,0.|||@ It takes a long time to grow an old friend. -- John Leonard Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 27 10:55:23 2017.