Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\br516\1styearlab\BR516_SH4(2).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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 1.32506 -1.58337 -1.20025 H 1.9917 -3.469 -1.20025 H 1.99174 -0.64057 0.43274 H 1.99174 -0.64057 -2.83324 H -0.67494 -1.58334 -1.20025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0 estimate D2E/DX2 ! ! R2 R(1,3) 2.0 estimate D2E/DX2 ! ! R3 R(1,4) 2.0 estimate D2E/DX2 ! ! R4 R(1,5) 2.0 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 1.325060 -1.583369 -1.200250 2 1 0 1.991704 -3.468995 -1.200250 3 1 0 1.991738 -0.640569 0.432743 4 1 0 1.991738 -0.640569 -2.833244 5 1 0 -0.674940 -1.583344 -1.200250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 2.000000 0.000000 3 H 2.000000 3.265986 0.000000 4 H 2.000000 3.265986 3.265987 0.000000 5 H 2.000000 3.265987 3.265986 3.265986 0.000000 Stoichiometry H4Si Framework group T[O(Si),4C3(H)] Deg. of freedom 1 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 1.154701 1.154701 1.154701 3 1 0 -1.154701 1.154701 -1.154701 4 1 0 1.154701 -1.154701 -1.154701 5 1 0 -1.154701 -1.154701 1.154701 --------------------------------------------------------------------- Rotational constants (GHZ): 47.0114179 47.0114179 47.0114179 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 15.7891228230 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= 1.87D-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 (A) (T) (T) (T) (T) (T) (T) (A) (E) (E) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (E) (E) (T) (T) (T) (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) = -291.705826455 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (T) (T) (T) (A) (T) (T) (T) Virtual (A) (T) (T) (T) (T) (T) (T) (A) (E) (E) (T) (T) (T) (T) (T) (T) (A) (T) (T) (T) (E) (E) (T) (T) (T) (A) (T) (T) (T) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -66.23424 -5.36632 -3.72536 -3.72536 -3.72536 Alpha occ. eigenvalues -- -0.49493 -0.31495 -0.31495 -0.31495 Alpha virt. eigenvalues -- -0.09318 -0.02104 -0.02104 -0.02104 0.21873 Alpha virt. eigenvalues -- 0.21873 0.21873 0.26693 0.55911 0.55911 Alpha virt. eigenvalues -- 0.62123 0.62123 0.62123 0.85887 0.85887 Alpha virt. eigenvalues -- 0.85887 0.88390 2.00946 2.00946 2.00946 Alpha virt. eigenvalues -- 2.02647 2.02647 2.06461 2.06461 2.06461 Alpha virt. eigenvalues -- 2.12220 2.20716 2.20716 2.20716 2.87375 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (A)--O (T)--O (T)--O (T)--O Eigenvalues -- -66.23424 -5.36632 -3.72536 -3.72536 -3.72536 1 1 Si 1S 0.99660 -0.26822 0.00000 0.00000 0.00000 2 2S 0.01283 1.02437 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99230 4 2PY 0.00000 0.00000 0.00000 0.99230 0.00000 5 2PZ 0.00000 0.00000 0.99230 0.00000 0.00000 6 3S -0.02783 0.07358 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02860 8 3PY 0.00000 0.00000 0.00000 0.02860 0.00000 9 3PZ 0.00000 0.00000 0.02860 0.00000 0.00000 10 4S 0.00538 -0.01904 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00860 12 4PY 0.00000 0.00000 0.00000 -0.00860 0.00000 13 4PZ 0.00000 0.00000 -0.00860 0.00000 0.00000 14 5XX 0.00960 -0.01759 0.00000 0.00000 0.00000 15 5YY 0.00960 -0.01759 0.00000 0.00000 0.00000 16 5ZZ 0.00960 -0.01759 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00009 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00009 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00009 20 2 H 1S 0.00025 -0.00070 -0.00045 -0.00045 -0.00045 21 2S -0.00042 0.00166 0.00059 0.00059 0.00059 22 3PX -0.00009 0.00035 0.00038 0.00038 0.00032 23 3PY -0.00009 0.00035 0.00038 0.00032 0.00038 24 3PZ -0.00009 0.00035 0.00032 0.00038 0.00038 25 3 H 1S 0.00025 -0.00070 0.00045 -0.00045 0.00045 26 2S -0.00042 0.00166 -0.00059 0.00059 -0.00059 27 3PX 0.00009 -0.00035 0.00038 -0.00038 0.00032 28 3PY -0.00009 0.00035 -0.00038 0.00032 -0.00038 29 3PZ 0.00009 -0.00035 0.00032 -0.00038 0.00038 30 4 H 1S 0.00025 -0.00070 0.00045 0.00045 -0.00045 31 2S -0.00042 0.00166 -0.00059 -0.00059 0.00059 32 3PX -0.00009 0.00035 -0.00038 -0.00038 0.00032 33 3PY 0.00009 -0.00035 0.00038 0.00032 -0.00038 34 3PZ 0.00009 -0.00035 0.00032 0.00038 -0.00038 35 5 H 1S 0.00025 -0.00070 -0.00045 0.00045 0.00045 36 2S -0.00042 0.00166 0.00059 -0.00059 -0.00059 37 3PX 0.00009 -0.00035 -0.00038 0.00038 0.00032 38 3PY 0.00009 -0.00035 -0.00038 0.00032 0.00038 39 3PZ -0.00009 0.00035 0.00032 -0.00038 -0.00038 6 7 8 9 10 (A)--O (T)--O (T)--O (T)--O (A)--V Eigenvalues -- -0.49493 -0.31495 -0.31495 -0.31495 -0.09318 1 1 Si 1S 0.06201 0.00000 0.00000 0.00000 0.05179 2 2S -0.28522 0.00000 0.00000 0.00000 -0.21024 3 2PX 0.00000 -0.13743 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.13743 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.13743 0.00000 6 3S 0.65453 0.00000 0.00000 0.00000 0.76410 7 3PX 0.00000 0.35533 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.35533 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.35533 0.00000 10 4S 0.25490 0.00000 0.00000 0.00000 0.29409 11 4PX 0.00000 0.14233 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.14233 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.14233 0.00000 14 5XX -0.01467 0.00000 0.00000 0.00000 -0.03330 15 5YY -0.01467 0.00000 0.00000 0.00000 -0.03330 16 5ZZ -0.01467 0.00000 0.00000 0.00000 -0.03330 17 5XY 0.00000 0.00000 0.00000 0.05115 0.00000 18 5XZ 0.00000 0.00000 0.05115 0.00000 0.00000 19 5YZ 0.00000 0.05115 0.00000 0.00000 0.00000 20 2 H 1S 0.08797 0.15929 0.15929 0.15929 -0.16931 21 2S 0.08180 0.22822 0.22822 0.22822 -0.43034 22 3PX -0.00400 -0.00232 -0.00439 -0.00439 -0.00332 23 3PY -0.00400 -0.00439 -0.00232 -0.00439 -0.00332 24 3PZ -0.00400 -0.00439 -0.00439 -0.00232 -0.00332 25 3 H 1S 0.08797 -0.15929 0.15929 -0.15929 -0.16931 26 2S 0.08180 -0.22822 0.22822 -0.22822 -0.43034 27 3PX 0.00400 -0.00232 0.00439 -0.00439 0.00332 28 3PY -0.00400 0.00439 -0.00232 0.00439 -0.00332 29 3PZ 0.00400 -0.00439 0.00439 -0.00232 0.00332 30 4 H 1S 0.08797 0.15929 -0.15929 -0.15929 -0.16931 31 2S 0.08180 0.22822 -0.22822 -0.22822 -0.43034 32 3PX -0.00400 -0.00232 0.00439 0.00439 -0.00332 33 3PY 0.00400 0.00439 -0.00232 -0.00439 0.00332 34 3PZ 0.00400 0.00439 -0.00439 -0.00232 0.00332 35 5 H 1S 0.08797 -0.15929 -0.15929 0.15929 -0.16931 36 2S 0.08180 -0.22822 -0.22822 0.22822 -0.43034 37 3PX 0.00400 -0.00232 -0.00439 0.00439 0.00332 38 3PY 0.00400 -0.00439 -0.00232 0.00439 0.00332 39 3PZ -0.00400 0.00439 0.00439 -0.00232 -0.00332 11 12 13 14 15 (T)--V (T)--V (T)--V (T)--V (T)--V Eigenvalues -- -0.02104 -0.02104 -0.02104 0.21873 0.21873 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 -0.18942 0.00000 0.00000 0.26731 4 2PY 0.00000 0.00000 -0.18942 0.00000 0.00000 5 2PZ -0.18942 0.00000 0.00000 0.26731 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.54351 0.00000 0.00000 -1.23213 8 3PY 0.00000 0.00000 0.54351 0.00000 0.00000 9 3PZ 0.54351 0.00000 0.00000 -1.23213 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.77527 0.00000 0.00000 1.49264 12 4PY 0.00000 0.00000 0.77527 0.00000 0.00000 13 4PZ 0.77527 0.00000 0.00000 1.49264 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 -0.08300 0.00000 0.00000 -0.11583 0.00000 18 5XZ 0.00000 0.00000 -0.08300 0.00000 0.00000 19 5YZ 0.00000 -0.08300 0.00000 0.00000 -0.11583 20 2 H 1S -0.10322 -0.10322 -0.10322 0.00100 0.00100 21 2S -0.45729 -0.45729 -0.45729 -0.20736 -0.20736 22 3PX -0.00528 0.00548 -0.00528 0.00895 0.01848 23 3PY -0.00528 -0.00528 0.00548 0.00895 0.00895 24 3PZ 0.00548 -0.00528 -0.00528 0.01848 0.00895 25 3 H 1S 0.10322 0.10322 -0.10322 -0.00100 -0.00100 26 2S 0.45729 0.45729 -0.45729 0.20736 0.20736 27 3PX -0.00528 0.00548 0.00528 0.00895 0.01848 28 3PY 0.00528 0.00528 0.00548 -0.00895 -0.00895 29 3PZ 0.00548 -0.00528 0.00528 0.01848 0.00895 30 4 H 1S 0.10322 -0.10322 0.10322 -0.00100 0.00100 31 2S 0.45729 -0.45729 0.45729 0.20736 -0.20736 32 3PX 0.00528 0.00548 0.00528 -0.00895 0.01848 33 3PY -0.00528 0.00528 0.00548 0.00895 -0.00895 34 3PZ 0.00548 0.00528 -0.00528 0.01848 -0.00895 35 5 H 1S -0.10322 0.10322 0.10322 0.00100 -0.00100 36 2S -0.45729 0.45729 0.45729 -0.20736 0.20736 37 3PX 0.00528 0.00548 -0.00528 -0.00895 0.01848 38 3PY 0.00528 -0.00528 0.00548 -0.00895 0.00895 39 3PZ 0.00548 0.00528 0.00528 0.01848 -0.00895 16 17 18 19 20 (T)--V (A)--V (E)--V (E)--V (T)--V Eigenvalues -- 0.21873 0.26693 0.55911 0.55911 0.62123 1 1 Si 1S 0.00000 -0.06081 0.00000 0.00000 0.00000 2 2S 0.00000 -0.02849 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.26731 0.00000 0.00000 0.00000 0.03534 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -2.05188 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY -1.23213 0.00000 0.00000 0.00000 -0.19805 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 2.88848 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 1.49264 0.00000 0.00000 0.00000 0.54350 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.05530 -0.42631 0.89939 0.00000 15 5YY 0.00000 0.05530 -0.56574 -0.81889 0.00000 16 5ZZ 0.00000 0.05530 0.99205 -0.08050 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.11583 0.00000 0.00000 0.00000 0.99856 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00100 -0.09726 0.00000 0.00000 -0.02678 21 2S -0.20736 -0.51085 0.00000 0.00000 -0.25135 22 3PX 0.00895 0.00390 -0.01049 0.02212 -0.03028 23 3PY 0.01848 0.00390 -0.01392 -0.02014 -0.03842 24 3PZ 0.00895 0.00390 0.02440 -0.00198 -0.03028 25 3 H 1S 0.00100 -0.09726 0.00000 0.00000 -0.02678 26 2S -0.20736 -0.51085 0.00000 0.00000 -0.25135 27 3PX -0.00895 -0.00390 0.01049 -0.02212 0.03028 28 3PY 0.01848 0.00390 -0.01392 -0.02014 -0.03842 29 3PZ -0.00895 -0.00390 -0.02440 0.00198 0.03028 30 4 H 1S -0.00100 -0.09726 0.00000 0.00000 0.02678 31 2S 0.20736 -0.51085 0.00000 0.00000 0.25135 32 3PX -0.00895 0.00390 -0.01049 0.02212 0.03028 33 3PY 0.01848 -0.00390 0.01392 0.02014 -0.03842 34 3PZ 0.00895 -0.00390 -0.02440 0.00198 -0.03028 35 5 H 1S -0.00100 -0.09726 0.00000 0.00000 0.02678 36 2S 0.20736 -0.51085 0.00000 0.00000 0.25135 37 3PX 0.00895 -0.00390 0.01049 -0.02212 -0.03028 38 3PY 0.01848 -0.00390 0.01392 0.02014 -0.03842 39 3PZ -0.00895 0.00390 0.02440 -0.00198 0.03028 21 22 23 24 25 (T)--V (T)--V (T)--V (T)--V (T)--V Eigenvalues -- 0.62123 0.62123 0.85887 0.85887 0.85887 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 0.03534 0.00000 0.00000 0.00000 -0.02107 4 2PY 0.00000 0.00000 0.00000 -0.02107 0.00000 5 2PZ 0.00000 0.03534 -0.02107 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.19805 0.00000 0.00000 0.00000 0.01765 8 3PY 0.00000 0.00000 0.00000 0.01765 0.00000 9 3PZ 0.00000 -0.19805 0.01765 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.54350 0.00000 0.00000 0.00000 -0.48588 12 4PY 0.00000 0.00000 0.00000 -0.48588 0.00000 13 4PZ 0.00000 0.54350 -0.48588 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.99856 -0.06595 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.06595 0.00000 19 5YZ 0.99856 0.00000 0.00000 0.00000 -0.06595 20 2 H 1S -0.02678 -0.02678 -0.66545 -0.66545 -0.66545 21 2S -0.25135 -0.25135 0.77168 0.77168 0.77168 22 3PX -0.03842 -0.03028 0.02041 0.02041 0.00188 23 3PY -0.03028 -0.03028 0.02041 0.00188 0.02041 24 3PZ -0.03028 -0.03842 0.00188 0.02041 0.02041 25 3 H 1S 0.02678 0.02678 0.66545 -0.66545 0.66545 26 2S 0.25135 0.25135 -0.77168 0.77168 -0.77168 27 3PX -0.03842 -0.03028 0.02041 -0.02041 0.00188 28 3PY 0.03028 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0.00003 0.00001 -0.00002 -0.00424 36 37 38 39 36 2S 0.32589 37 3PX 0.00572 0.00012 38 3PY 0.00572 0.00011 0.00012 39 3PZ -0.00572 -0.00011 -0.00011 0.00012 Full Mulliken population analysis: 1 2 3 4 5 1 1 Si 1S 2.13800 2 2S -0.14109 2.26168 3 2PX 0.00000 0.00000 2.00711 4 2PY 0.00000 0.00000 0.00000 2.00711 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.00711 6 3S -0.00005 -0.06289 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01146 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.01146 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01146 10 4S 0.00155 -0.04464 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00394 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00394 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00394 14 5XX 0.00006 -0.00430 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00430 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00430 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 0.00000 -0.00005 -0.00004 -0.00004 -0.00004 21 2S 0.00004 -0.00206 -0.00102 -0.00102 -0.00102 22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00000 -0.00005 -0.00004 -0.00004 -0.00004 26 2S 0.00004 -0.00206 -0.00102 -0.00102 -0.00102 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00000 -0.00005 -0.00004 -0.00004 -0.00004 31 2S 0.00004 -0.00206 -0.00102 -0.00102 -0.00102 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.00000 -0.00005 -0.00004 -0.00004 -0.00004 36 2S 0.00004 -0.00206 -0.00102 -0.00102 -0.00102 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.86918 7 3PX 0.00000 0.25415 8 3PY 0.00000 0.00000 0.25415 9 3PZ 0.00000 0.00000 0.00000 0.25415 10 4S 0.27778 0.00000 0.00000 0.00000 0.13073 11 4PX 0.00000 0.06646 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06646 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.06646 0.00000 14 5XX -0.01639 0.00000 0.00000 0.00000 -0.00394 15 5YY -0.01639 0.00000 0.00000 0.00000 -0.00394 16 5ZZ -0.01639 0.00000 0.00000 0.00000 -0.00394 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 0.00856 0.01011 0.01011 0.01011 0.00732 21 2S 0.02916 0.03267 0.03267 0.03267 0.01784 22 3PX 0.00020 0.00004 0.00016 0.00016 0.00008 23 3PY 0.00020 0.00016 0.00004 0.00016 0.00008 24 3PZ 0.00020 0.00016 0.00016 0.00004 0.00008 25 3 H 1S 0.00856 0.01011 0.01011 0.01011 0.00732 26 2S 0.02916 0.03267 0.03267 0.03267 0.01784 27 3PX 0.00020 0.00004 0.00016 0.00016 0.00008 28 3PY 0.00020 0.00016 0.00004 0.00016 0.00008 29 3PZ 0.00020 0.00016 0.00016 0.00004 0.00008 30 4 H 1S 0.00856 0.01011 0.01011 0.01011 0.00732 31 2S 0.02916 0.03267 0.03267 0.03267 0.01784 32 3PX 0.00020 0.00004 0.00016 0.00016 0.00008 33 3PY 0.00020 0.00016 0.00004 0.00016 0.00008 34 3PZ 0.00020 0.00016 0.00016 0.00004 0.00008 35 5 H 1S 0.00856 0.01011 0.01011 0.01011 0.00732 36 2S 0.02916 0.03267 0.03267 0.03267 0.01784 37 3PX 0.00020 0.00004 0.00016 0.00016 0.00008 38 3PY 0.00020 0.00016 0.00004 0.00016 0.00008 39 3PZ 0.00020 0.00016 0.00016 0.00004 0.00008 11 12 13 14 15 11 4PX 0.04066 12 4PY 0.00000 0.04066 13 4PZ 0.00000 0.00000 0.04066 14 5XX 0.00000 0.00000 0.00000 0.00123 15 5YY 0.00000 0.00000 0.00000 0.00041 0.00123 16 5ZZ 0.00000 0.00000 0.00000 0.00041 0.00041 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 0.00810 0.00810 0.00810 -0.00011 -0.00011 21 2S 0.02286 0.02286 0.02286 -0.00045 -0.00045 22 3PX -0.00001 0.00005 0.00005 0.00000 0.00000 23 3PY 0.00005 -0.00001 0.00005 0.00000 0.00000 24 3PZ 0.00005 0.00005 -0.00001 0.00000 0.00000 25 3 H 1S 0.00810 0.00810 0.00810 -0.00011 -0.00011 26 2S 0.02286 0.02286 0.02286 -0.00045 -0.00045 27 3PX -0.00001 0.00005 0.00005 0.00000 0.00000 28 3PY 0.00005 -0.00001 0.00005 0.00000 0.00000 29 3PZ 0.00005 0.00005 -0.00001 0.00000 0.00000 30 4 H 1S 0.00810 0.00810 0.00810 -0.00011 -0.00011 31 2S 0.02286 0.02286 0.02286 -0.00045 -0.00045 32 3PX -0.00001 0.00005 0.00005 0.00000 0.00000 33 3PY 0.00005 -0.00001 0.00005 0.00000 0.00000 34 3PZ 0.00005 0.00005 -0.00001 0.00000 0.00000 35 5 H 1S 0.00810 0.00810 0.00810 -0.00011 -0.00011 36 2S 0.02286 0.02286 0.02286 -0.00045 -0.00045 37 3PX -0.00001 0.00005 0.00005 0.00000 0.00000 38 3PY 0.00005 -0.00001 0.00005 0.00000 0.00000 39 3PZ 0.00005 0.00005 -0.00001 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00123 17 5XY 0.00000 0.00523 18 5XZ 0.00000 0.00000 0.00523 19 5YZ 0.00000 0.00000 0.00000 0.00523 20 2 H 1S -0.00011 0.00093 0.00093 0.00093 0.16772 21 2S -0.00045 0.00211 0.00211 0.00211 0.15305 22 3PX 0.00000 0.00002 0.00002 0.00001 0.00000 23 3PY 0.00000 0.00002 0.00001 0.00002 0.00000 24 3PZ 0.00000 0.00001 0.00002 0.00002 0.00000 25 3 H 1S -0.00011 0.00093 0.00093 0.00093 0.00000 26 2S -0.00045 0.00211 0.00211 0.00211 -0.00026 27 3PX 0.00000 0.00002 0.00002 0.00001 0.00000 28 3PY 0.00000 0.00002 0.00001 0.00002 0.00000 29 3PZ 0.00000 0.00001 0.00002 0.00002 0.00000 30 4 H 1S -0.00011 0.00093 0.00093 0.00093 0.00000 31 2S -0.00045 0.00211 0.00211 0.00211 -0.00026 32 3PX 0.00000 0.00002 0.00002 0.00001 0.00000 33 3PY 0.00000 0.00002 0.00001 0.00002 0.00000 34 3PZ 0.00000 0.00001 0.00002 0.00002 0.00000 35 5 H 1S -0.00011 0.00093 0.00093 0.00093 0.00000 36 2S -0.00045 0.00211 0.00211 0.00211 -0.00026 37 3PX 0.00000 0.00002 0.00002 0.00001 0.00000 38 3PY 0.00000 0.00002 0.00001 0.00002 0.00000 39 3PZ 0.00000 0.00001 0.00002 0.00002 0.00000 21 22 23 24 25 21 2S 0.32589 22 3PX 0.00000 0.00012 23 3PY 0.00000 0.00000 0.00012 24 3PZ 0.00000 0.00000 0.00000 0.00012 25 3 H 1S -0.00026 0.00000 0.00000 0.00000 0.16772 26 2S -0.00421 0.00000 0.00000 0.00000 0.15305 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 31 2S -0.00421 0.00000 0.00000 0.00000 -0.00026 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 36 2S -0.00421 0.00000 0.00000 0.00000 -0.00026 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.32589 27 3PX 0.00000 0.00012 28 3PY 0.00000 0.00000 0.00012 29 3PZ 0.00000 0.00000 0.00000 0.00012 30 4 H 1S -0.00026 0.00000 0.00000 0.00000 0.16772 31 2S -0.00421 0.00000 0.00000 0.00000 0.15305 32 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S -0.00026 0.00000 0.00000 0.00000 0.00000 36 2S -0.00421 0.00000 0.00000 0.00000 -0.00026 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 2S 0.32589 32 3PX 0.00000 0.00012 33 3PY 0.00000 0.00000 0.00012 34 3PZ 0.00000 0.00000 0.00000 0.00012 35 5 H 1S -0.00026 0.00000 0.00000 0.00000 0.16772 36 2S -0.00421 0.00000 0.00000 0.00000 0.15305 37 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 3PY 0.00000 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 0.32589 37 3PX 0.00000 0.00012 38 3PY 0.00000 0.00000 0.00012 39 3PZ 0.00000 0.00000 0.00000 0.00012 Gross orbital populations: 1 1 1 Si 1S 1.99874 2 2S 1.99169 3 2PX 1.98744 4 2PY 1.98744 5 2PZ 1.98744 6 3S 1.18814 7 3PX 0.48173 8 3PY 0.48173 9 3PZ 0.48173 10 4S 0.45517 11 4PX 0.22742 12 4PY 0.22742 13 4PZ 0.22742 14 5XX -0.02477 15 5YY -0.02477 16 5ZZ -0.02477 17 5XY 0.01760 18 5XZ 0.01760 19 5YZ 0.01760 20 2 H 1S 0.39280 21 2S 0.67903 22 3PX 0.00089 23 3PY 0.00089 24 3PZ 0.00089 25 3 H 1S 0.39280 26 2S 0.67903 27 3PX 0.00089 28 3PY 0.00089 29 3PZ 0.00089 30 4 H 1S 0.39280 31 2S 0.67903 32 3PX 0.00089 33 3PY 0.00089 34 3PZ 0.00089 35 5 H 1S 0.39280 36 2S 0.67903 37 3PX 0.00089 38 3PY 0.00089 39 3PZ 0.00089 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.547445 0.288643 0.288643 0.288643 0.288643 2 H 0.288643 0.800077 -0.004742 -0.004742 -0.004742 3 H 0.288643 -0.004742 0.800077 -0.004742 -0.004742 4 H 0.288643 -0.004742 -0.004742 0.800077 -0.004742 5 H 0.288643 -0.004742 -0.004742 -0.004742 0.800077 Mulliken charges: 1 1 Si 0.297981 2 H -0.074495 3 H -0.074495 4 H -0.074495 5 H -0.074495 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 98.6314 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= -18.6038 YY= -18.6038 ZZ= -18.6038 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= -0.5242 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.1461 YYYY= -69.1461 ZZZZ= -69.1461 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0586 XXZZ= -22.0586 YYZZ= -22.0586 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.578912282299D+01 E-N=-7.235819640892D+02 KE= 2.896832967173D+02 Symmetry A KE= 2.128901144760D+02 Symmetry B1 KE= 2.559772741375D+01 Symmetry B2 KE= 2.559772741375D+01 Symmetry B3 KE= 2.559772741375D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -66.234242 92.109196 2 (A)--O -5.366321 13.132721 3 (T)--O -3.725360 12.164499 4 (T)--O -3.725360 12.164499 5 (T)--O -3.725360 12.164499 6 (A)--O -0.494928 1.203140 7 (T)--O -0.314948 0.634365 8 (T)--O -0.314948 0.634365 9 (T)--O -0.314948 0.634365 10 (A)--V -0.093183 1.256511 11 (T)--V -0.021041 0.944687 12 (T)--V -0.021041 0.944687 13 (T)--V -0.021041 0.944687 14 (T)--V 0.218725 1.408884 15 (T)--V 0.218725 1.408884 16 (T)--V 0.218725 1.408884 17 (A)--V 0.266931 1.071653 18 (E)--V 0.559110 1.566263 19 (E)--V 0.559110 1.566263 20 (T)--V 0.621228 1.615349 21 (T)--V 0.621228 1.615349 22 (T)--V 0.621228 1.615349 23 (T)--V 0.858871 1.946648 24 (T)--V 0.858871 1.946648 25 (T)--V 0.858871 1.946648 26 (A)--V 0.883897 1.926296 27 (T)--V 2.009458 2.750000 28 (T)--V 2.009458 2.750000 29 (T)--V 2.009458 2.750000 30 (E)--V 2.026467 2.771961 31 (E)--V 2.026467 2.771961 32 (T)--V 2.064608 2.808273 33 (T)--V 2.064608 2.808273 34 (T)--V 2.064608 2.808273 35 (A)--V 2.122198 3.139481 36 (T)--V 2.207160 3.043987 37 (T)--V 2.207160 3.043987 38 (T)--V 2.207160 3.043987 39 (A)--V 2.873750 8.459135 Total kinetic energy from orbitals= 2.896832967173D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 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 -66.09634 2 Si 1 S Cor( 2S) 1.99978 -5.46580 3 Si 1 S Val( 3S) 1.51631 -0.42271 4 Si 1 S Ryd( 4S) 0.00000 0.29559 5 Si 1 S Ryd( 5S) 0.00000 2.85742 6 Si 1 px Cor( 2p) 1.99997 -3.72393 7 Si 1 px Val( 3p) 0.73901 -0.11959 8 Si 1 px Ryd( 4p) 0.00000 0.22380 9 Si 1 py Cor( 2p) 1.99997 -3.72393 10 Si 1 py Val( 3p) 0.73901 -0.11959 11 Si 1 py Ryd( 4p) 0.00000 0.22380 12 Si 1 pz Cor( 2p) 1.99997 -3.72393 13 Si 1 pz Val( 3p) 0.73901 -0.11959 14 Si 1 pz Ryd( 4p) 0.00000 0.22380 15 Si 1 dxy Ryd( 3d) 0.00501 0.67570 16 Si 1 dxz Ryd( 3d) 0.00501 0.67570 17 Si 1 dyz Ryd( 3d) 0.00501 0.67570 18 Si 1 dx2y2 Ryd( 3d) 0.00000 0.56941 19 Si 1 dz2 Ryd( 3d) 0.00000 0.56941 20 H 2 S Val( 1S) 1.06217 -0.19588 21 H 2 S Ryd( 2S) 0.00029 0.85228 22 H 2 px Ryd( 2p) 0.00018 2.06540 23 H 2 py Ryd( 2p) 0.00018 2.06540 24 H 2 pz Ryd( 2p) 0.00018 2.06540 25 H 3 S Val( 1S) 1.06217 -0.19588 26 H 3 S Ryd( 2S) 0.00029 0.85228 27 H 3 px Ryd( 2p) 0.00018 2.06540 28 H 3 py Ryd( 2p) 0.00018 2.06540 29 H 3 pz Ryd( 2p) 0.00018 2.06540 30 H 4 S Val( 1S) 1.06217 -0.19588 31 H 4 S Ryd( 2S) 0.00029 0.85228 32 H 4 px Ryd( 2p) 0.00018 2.06540 33 H 4 py Ryd( 2p) 0.00018 2.06540 34 H 4 pz Ryd( 2p) 0.00018 2.06540 35 H 5 S Val( 1S) 1.06217 -0.19588 36 H 5 S Ryd( 2S) 0.00029 0.85228 37 H 5 px Ryd( 2p) 0.00018 2.06540 38 H 5 py Ryd( 2p) 0.00018 2.06540 39 H 5 pz Ryd( 2p) 0.00018 2.06540 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 0.25195 9.99968 3.73334 0.01503 13.74805 H 2 -0.06299 0.00000 1.06217 0.00082 1.06299 H 3 -0.06299 0.00000 1.06217 0.00082 1.06299 H 4 -0.06299 0.00000 1.06217 0.00082 1.06299 H 5 -0.06299 0.00000 1.06217 0.00082 1.06299 ======================================================================= * Total * 0.00000 9.99968 7.98201 0.01831 18.00000 Natural Population -------------------------------------------------------- Core 9.99968 ( 99.9968% of 10) Valence 7.98201 ( 99.7751% of 8) Natural Minimal Basis 17.98169 ( 99.8983% of 18) Natural Rydberg Basis 0.01831 ( 0.1017% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 1.52)3p( 2.22)3d( 0.02) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 1.06) H 5 1S( 1.06) 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 17.76325 0.23675 5 4 0 0 0 0 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99968 ( 99.997% of 10) Valence Lewis 7.76356 ( 97.045% of 8) ================== ============================ Total Lewis 17.76325 ( 98.685% of 18) ----------------------------------------------------- Valence non-Lewis 0.23532 ( 1.307% of 18) Rydberg non-Lewis 0.00143 ( 0.008% of 18) ================== ============================ Total non-Lewis 0.23675 ( 1.315% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.94089) BD ( 1)Si 1 - H 2 ( 46.66%) 0.6831*Si 1 s( 25.00%)p 2.98( 74.50%)d 0.02( 0.50%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4983 0.0000 0.0000 0.4983 0.0000 0.0000 0.4983 0.0000 0.0410 0.0410 0.0410 0.0000 0.0000 ( 53.34%) 0.7303* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0062 -0.0130 -0.0130 -0.0130 2. (1.94089) BD ( 1)Si 1 - H 3 ( 46.66%) 0.6831*Si 1 s( 25.00%)p 2.98( 74.50%)d 0.02( 0.50%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4983 0.0000 0.0000 0.4983 0.0000 0.0000 -0.4983 0.0000 -0.0410 0.0410 -0.0410 0.0000 0.0000 ( 53.34%) 0.7303* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0062 0.0130 -0.0130 0.0130 3. (1.94089) BD ( 1)Si 1 - H 4 ( 46.66%) 0.6831*Si 1 s( 25.00%)p 2.98( 74.50%)d 0.02( 0.50%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4983 0.0000 0.0000 -0.4983 0.0000 0.0000 -0.4983 0.0000 -0.0410 -0.0410 0.0410 0.0000 0.0000 ( 53.34%) 0.7303* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0062 -0.0130 0.0130 0.0130 4. (1.94089) BD ( 1)Si 1 - H 5 ( 46.66%) 0.6831*Si 1 s( 25.00%)p 2.98( 74.50%)d 0.02( 0.50%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4983 0.0000 0.0000 -0.4983 0.0000 0.0000 0.4983 0.0000 0.0410 -0.0410 -0.0410 0.0000 0.0000 ( 53.34%) 0.7303* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0062 0.0130 0.0130 -0.0130 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. (1.99978) CR ( 2)Si 1 s(100.00%) 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99997) 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. (1.99997) 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. (1.99997) 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. (0.00000) RY*( 6)Si 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 16. (0.00000) RY*( 7)Si 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 17. (0.00000) RY*( 8)Si 1 s( 0.00%)p 1.00( 0.67%)d99.99( 99.33%) 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. (0.00034) RY*( 1) H 2 s( 97.54%)p 0.03( 2.46%) -0.0096 0.9876 -0.0906 -0.0906 -0.0906 21. (0.00001) RY*( 2) H 2 s( 0.85%)p99.99( 99.15%) 22. (0.00001) RY*( 3) H 2 s( 0.84%)p99.99( 99.16%) 23. (0.00001) RY*( 4) H 2 s( 0.82%)p99.99( 99.18%) 24. (0.00034) RY*( 1) H 3 s( 97.54%)p 0.03( 2.46%) -0.0096 0.9876 0.0906 -0.0906 0.0906 25. (0.00001) RY*( 2) H 3 s( 0.85%)p99.99( 99.15%) 26. (0.00001) RY*( 3) H 3 s( 0.84%)p99.99( 99.16%) 27. (0.00001) RY*( 4) H 3 s( 0.82%)p99.99( 99.18%) 28. (0.00034) RY*( 1) H 4 s( 97.54%)p 0.03( 2.46%) -0.0096 0.9876 -0.0906 0.0906 0.0906 29. (0.00001) RY*( 2) H 4 s( 0.85%)p99.99( 99.15%) 30. (0.00001) RY*( 3) H 4 s( 0.84%)p99.99( 99.16%) 31. (0.00001) RY*( 4) H 4 s( 0.82%)p99.99( 99.18%) 32. (0.00034) RY*( 1) H 5 s( 97.54%)p 0.03( 2.46%) -0.0096 0.9876 0.0906 0.0906 -0.0906 33. (0.00001) RY*( 2) H 5 s( 0.85%)p99.99( 99.15%) 34. (0.00001) RY*( 3) H 5 s( 0.84%)p99.99( 99.16%) 35. (0.00001) RY*( 4) H 5 s( 0.82%)p99.99( 99.18%) 36. (0.05883) BD*( 1)Si 1 - H 2 ( 53.34%) 0.7303*Si 1 s( 25.00%)p 2.98( 74.50%)d 0.02( 0.50%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4983 0.0000 0.0000 0.4983 0.0000 0.0000 0.4983 0.0000 0.0410 0.0410 0.0410 0.0000 0.0000 ( 46.66%) -0.6831* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0062 -0.0130 -0.0130 -0.0130 37. (0.05883) BD*( 1)Si 1 - H 3 ( 53.34%) 0.7303*Si 1 s( 25.00%)p 2.98( 74.50%)d 0.02( 0.50%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4983 0.0000 0.0000 0.4983 0.0000 0.0000 -0.4983 0.0000 -0.0410 0.0410 -0.0410 0.0000 0.0000 ( 46.66%) -0.6831* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0062 0.0130 -0.0130 0.0130 38. (0.05883) BD*( 1)Si 1 - H 4 ( 53.34%) 0.7303*Si 1 s( 25.00%)p 2.98( 74.50%)d 0.02( 0.50%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 0.4983 0.0000 0.0000 -0.4983 0.0000 0.0000 -0.4983 0.0000 -0.0410 -0.0410 0.0410 0.0000 0.0000 ( 46.66%) -0.6831* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0062 -0.0130 0.0130 0.0130 39. (0.05883) BD*( 1)Si 1 - H 5 ( 53.34%) 0.7303*Si 1 s( 25.00%)p 2.98( 74.50%)d 0.02( 0.50%) 0.0000 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4983 0.0000 0.0000 -0.4983 0.0000 0.0000 0.4983 0.0000 0.0410 -0.0410 -0.0410 0.0000 0.0000 ( 46.66%) -0.6831* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0062 0.0130 0.0130 -0.0130 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 5.84 0.33 0.039 1. BD ( 1)Si 1 - H 2 / 38. BD*( 1)Si 1 - H 4 5.84 0.33 0.039 1. BD ( 1)Si 1 - H 2 / 39. BD*( 1)Si 1 - H 5 5.84 0.33 0.039 2. BD ( 1)Si 1 - H 3 / 36. BD*( 1)Si 1 - H 2 5.84 0.33 0.039 2. BD ( 1)Si 1 - H 3 / 38. BD*( 1)Si 1 - H 4 5.84 0.33 0.039 2. BD ( 1)Si 1 - H 3 / 39. BD*( 1)Si 1 - H 5 5.84 0.33 0.039 3. BD ( 1)Si 1 - H 4 / 36. BD*( 1)Si 1 - H 2 5.84 0.33 0.039 3. BD ( 1)Si 1 - H 4 / 37. BD*( 1)Si 1 - H 3 5.84 0.33 0.039 3. BD ( 1)Si 1 - H 4 / 39. BD*( 1)Si 1 - H 5 5.84 0.33 0.039 4. BD ( 1)Si 1 - H 5 / 36. BD*( 1)Si 1 - H 2 5.84 0.33 0.039 4. BD ( 1)Si 1 - H 5 / 37. BD*( 1)Si 1 - H 3 5.84 0.33 0.039 4. BD ( 1)Si 1 - H 5 / 38. BD*( 1)Si 1 - H 4 5.84 0.33 0.039 6. CR ( 2)Si 1 / 36. BD*( 1)Si 1 - H 2 0.91 5.44 0.064 6. CR ( 2)Si 1 / 37. BD*( 1)Si 1 - H 3 0.91 5.44 0.064 6. CR ( 2)Si 1 / 38. BD*( 1)Si 1 - H 4 0.91 5.44 0.064 6. CR ( 2)Si 1 / 39. BD*( 1)Si 1 - H 5 0.91 5.44 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4Si) 1. BD ( 1)Si 1 - H 2 1.94089 -0.35826 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.94089 -0.35826 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.94089 -0.35826 36(g),37(g),39(g) 4. BD ( 1)Si 1 - H 5 1.94089 -0.35826 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -66.09634 6. CR ( 2)Si 1 1.99978 -5.46571 36(g),37(g),38(g),39(g) 7. CR ( 3)Si 1 1.99997 -3.72393 8. CR ( 4)Si 1 1.99997 -3.72393 9. CR ( 5)Si 1 1.99997 -3.72393 10. RY*( 1)Si 1 0.00000 0.29559 11. RY*( 2)Si 1 0.00000 2.85742 12. RY*( 3)Si 1 0.00000 0.22380 13. RY*( 4)Si 1 0.00000 0.22380 14. RY*( 5)Si 1 0.00000 0.22380 15. RY*( 6)Si 1 0.00000 0.66877 16. RY*( 7)Si 1 0.00000 0.66877 17. RY*( 8)Si 1 0.00000 0.66877 18. RY*( 9)Si 1 0.00000 0.56941 19. RY*( 10)Si 1 0.00000 0.56941 20. RY*( 1) H 2 0.00034 0.86162 21. RY*( 2) H 2 0.00001 2.06219 22. RY*( 3) H 2 0.00001 2.06170 23. RY*( 4) H 2 0.00001 2.06123 24. RY*( 1) H 3 0.00034 0.86162 25. RY*( 2) H 3 0.00001 2.06219 26. RY*( 3) H 3 0.00001 2.06170 27. RY*( 4) H 3 0.00001 2.06123 28. RY*( 1) H 4 0.00034 0.86162 29. RY*( 2) H 4 0.00001 2.06219 30. RY*( 3) H 4 0.00001 2.06170 31. RY*( 4) H 4 0.00001 2.06123 32. RY*( 1) H 5 0.00034 0.86162 33. RY*( 2) H 5 0.00001 2.06219 34. RY*( 3) H 5 0.00001 2.06170 35. RY*( 4) H 5 0.00001 2.06123 36. BD*( 1)Si 1 - H 2 0.05883 -0.02608 37. BD*( 1)Si 1 - H 3 0.05883 -0.02608 38. BD*( 1)Si 1 - H 4 0.05883 -0.02608 39. BD*( 1)Si 1 - H 5 0.05883 -0.02608 ------------------------------- Total Lewis 17.76325 ( 98.6847%) Valence non-Lewis 0.23532 ( 1.3073%) Rydberg non-Lewis 0.00143 ( 0.0080%) ------------------------------- 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 -0.021197696 0.059958464 -0.000000003 3 1 -0.021198791 -0.029978846 -0.051925328 4 1 -0.021198794 -0.029978842 0.051925329 5 1 0.063595280 -0.000000775 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.063595280 RMS 0.032840461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063595280 RMS 0.033993107 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 0.05712 R2 0.00000 0.05712 R3 0.00000 0.00000 0.05712 R4 0.00000 0.00000 0.00000 0.05712 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05712 0.05712 0.05712 0.05712 Eigenvalues --- 0.05715 0.08641 0.16000 0.16000 RFO step: Lambda=-1.01796307D-01 EMin= 5.08230769D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77945 -0.06360 0.00000 -0.15000 -0.15000 3.62945 R2 3.77945 -0.06360 0.00000 -0.15000 -0.15000 3.62945 R3 3.77945 -0.06360 0.00000 -0.15000 -0.15000 3.62945 R4 3.77945 -0.06360 0.00000 -0.15000 -0.15000 3.62945 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 0.063595 0.000450 NO RMS Force 0.033993 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-3.558661D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.325060 -1.583369 -1.200250 2 1 0 1.965246 -3.394158 -1.200250 3 1 0 1.965279 -0.677986 0.367932 4 1 0 1.965279 -0.677986 -2.768433 5 1 0 -0.595563 -1.583346 -1.200250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.920623 0.000000 3 H 1.920623 3.136365 0.000000 4 H 1.920623 3.136365 3.136365 0.000000 5 H 1.920623 3.136365 3.136365 3.136365 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),4C3(H1)] 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 1.108872 1.108872 1.108872 3 1 0 -1.108872 -1.108872 1.108872 4 1 0 -1.108872 1.108872 -1.108872 5 1 0 1.108872 -1.108872 -1.108872 --------------------------------------------------------------------- Rotational constants (GHZ): 50.9775433 50.9775433 50.9775433 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 16.4416643936 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= 1.87D-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: "\\icnas4.cc.ic.ac.uk\br516\1styearlab\BR516_SH4(2).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.500000 -0.500000 -0.500000 -0.500000 Ang=-120.00 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) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (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) = -291.743972541 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0068 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 -0.021089235 0.059651680 -0.000000003 3 1 -0.021090325 -0.029825456 -0.051659647 4 1 -0.021090328 -0.029825452 0.051659648 5 1 0.063269888 -0.000000771 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.063269888 RMS 0.032672430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063269888 RMS 0.033819178 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.81D-02 DEPred=-3.56D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.07D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04338 R2 -0.01374 0.04338 R3 -0.01374 -0.01374 0.04338 R4 -0.01374 -0.01374 -0.01374 0.04338 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.05082 0.05712 0.05712 0.05712 Eigenvalues --- 0.05715 0.08641 0.16000 0.16000 RFO could not converge Lambda in 999 iterations. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Iteration 1 RMS(Cart)= 0.01690959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.09D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62945 -0.06327 0.00000 -0.03163 -0.03163 3.59782 R2 3.62945 -0.06327 0.00000 -0.03163 -0.03163 3.59782 R3 3.62945 -0.06327 0.00000 -0.03163 -0.03163 3.59782 R4 3.62945 -0.06327 0.00000 -0.03163 -0.03163 3.59782 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 0.063270 0.000450 NO RMS Force 0.033819 0.000300 NO Maximum Displacement 0.031635 0.001800 NO RMS Displacement 0.016910 0.001200 NO Predicted change in Energy=-8.001816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.325060 -1.583369 -1.200250 2 1 0 1.959666 -3.378375 -1.200250 3 1 0 1.959699 -0.685878 0.354264 4 1 0 1.959699 -0.685878 -2.754764 5 1 0 -0.578823 -1.583346 -1.200250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.903883 0.000000 3 H 1.903883 3.109028 0.000000 4 H 1.903883 3.109028 3.109028 0.000000 5 H 1.903883 3.109028 3.109028 3.109028 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 1.099207 1.099207 1.099207 3 1 0 -1.099207 -1.099207 1.099207 4 1 0 -1.099207 1.099207 -1.099207 5 1 0 1.099207 -1.099207 -1.099207 --------------------------------------------------------------------- Rotational constants (GHZ): 51.8779568 51.8779568 51.8779568 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 16.5862329192 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= 1.86D-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: "\\icnas4.cc.ic.ac.uk\br516\1styearlab\BR516_SH4(2).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) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (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) = -291.751960126 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0068 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 -0.020986120 0.059360015 -0.000000003 3 1 -0.020987204 -0.029679625 -0.051407059 4 1 -0.020987208 -0.029679622 0.051407060 5 1 0.062960532 -0.000000768 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.062960532 RMS 0.032512679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062960532 RMS 0.033653820 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.99D-03 DEPred=-8.00D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.33D-02 DXNew= 8.4853D-01 1.8981D-01 Trust test= 9.98D-01 RLast= 6.33D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04529 R2 -0.01184 0.04529 R3 -0.01184 -0.01184 0.04529 R4 -0.01184 -0.01184 -0.01184 0.04529 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00978 0.05082 0.05712 0.05712 0.05712 Eigenvalues --- 0.05715 0.08641 0.16000 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 9.77892563D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03381918 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.17D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.59782 -0.06296 -0.06327 0.00000 -0.06327 3.53455 R2 3.59782 -0.06296 -0.06327 0.00000 -0.06327 3.53455 R3 3.59782 -0.06296 -0.06327 0.00000 -0.06327 3.53455 R4 3.59782 -0.06296 -0.06327 0.00000 -0.06327 3.53455 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 0.062961 0.000450 NO RMS Force 0.033654 0.000300 NO Maximum Displacement 0.063270 0.001800 NO RMS Displacement 0.033819 0.001200 NO Predicted change in Energy=-1.585573D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.325060 -1.583369 -1.200250 2 1 0 1.948506 -3.346809 -1.200250 3 1 0 1.948538 -0.701661 0.326927 4 1 0 1.948538 -0.701661 -2.727427 5 1 0 -0.545342 -1.583346 -1.200250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.870402 0.000000 3 H 1.870402 3.054354 0.000000 4 H 1.870402 3.054354 3.054354 0.000000 5 H 1.870402 3.054354 3.054354 3.054354 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 1.079877 1.079877 1.079877 3 1 0 -1.079877 -1.079877 1.079877 4 1 0 -1.079877 1.079877 -1.079877 5 1 0 1.079877 -1.079877 -1.079877 --------------------------------------------------------------------- Rotational constants (GHZ): 53.7518544 53.7518544 53.7518544 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 16.8831334831 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= 1.86D-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: "\\icnas4.cc.ic.ac.uk\br516\1styearlab\BR516_SH4(2).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) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (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) = -291.767786672 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0067 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 -0.020679922 0.058493921 -0.000000003 3 1 -0.020680990 -0.029246584 -0.050657003 4 1 -0.020680993 -0.029246581 0.050657004 5 1 0.062041905 -0.000000756 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.062041905 RMS 0.032038302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062041905 RMS 0.033162793 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-02 DEPred=-1.59D-02 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.7962D-01 Trust test= 9.98D-01 RLast= 1.27D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04647 R2 -0.01065 0.04647 R3 -0.01065 -0.01065 0.04647 R4 -0.01065 -0.01065 -0.01065 0.04647 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01452 0.05082 0.05712 0.05712 0.05712 Eigenvalues --- 0.05715 0.08641 0.16000 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 1.45191832D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06763836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.07D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53455 -0.06204 -0.12654 0.00000 -0.12654 3.40801 R2 3.53455 -0.06204 -0.12654 0.00000 -0.12654 3.40801 R3 3.53455 -0.06204 -0.12654 0.00000 -0.12654 3.40801 R4 3.53455 -0.06204 -0.12654 0.00000 -0.12654 3.40801 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 0.062042 0.000450 NO RMS Force 0.033163 0.000300 NO Maximum Displacement 0.126540 0.001800 NO RMS Displacement 0.067638 0.001200 NO Predicted change in Energy=-3.093810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.325060 -1.583369 -1.200250 2 1 0 1.926186 -3.283676 -1.200250 3 1 0 1.926217 -0.733227 0.272252 4 1 0 1.926217 -0.733227 -2.672753 5 1 0 -0.478380 -1.583347 -1.200250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.803440 0.000000 3 H 1.803440 2.945005 0.000000 4 H 1.803440 2.945005 2.945005 0.000000 5 H 1.803440 2.945005 2.945005 2.945005 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 1.041217 1.041217 1.041217 3 1 0 -1.041217 -1.041217 1.041217 4 1 0 -1.041217 1.041217 -1.041217 5 1 0 1.041217 -1.041217 -1.041217 --------------------------------------------------------------------- Rotational constants (GHZ): 57.8175863 57.8175863 57.8175863 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 17.5100064836 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= 1.85D-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: "\\icnas4.cc.ic.ac.uk\br516\1styearlab\BR516_SH4(2).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) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (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) = -291.798461514 A.U. after 10 cycles NFock= 10 Conv=0.28D-09 -V/T= 2.0065 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 -0.019611710 0.055472444 -0.000000003 3 1 -0.019612723 -0.027735865 -0.048040338 4 1 -0.019612726 -0.027735861 0.048040339 5 1 0.058837158 -0.000000717 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.058837158 RMS 0.030383378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058837158 RMS 0.031449784 Search for a local minimum. Step number 5 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.07D-02 DEPred=-3.09D-02 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 8.4853D-01 7.5924D-01 Trust test= 9.91D-01 RLast= 2.53D-01 DXMaxT set to 7.59D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.04917 R2 -0.00795 0.04917 R3 -0.00795 -0.00795 0.04917 R4 -0.00795 -0.00795 -0.00795 0.04917 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02533 0.05082 0.05712 0.05712 0.05712 Eigenvalues --- 0.05715 0.08641 0.16000 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 2.53260068D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10690450 RMS(Int)= 0.02837221 Iteration 2 RMS(Cart)= 0.02837221 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.91D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40801 -0.05884 -0.25308 0.00000 -0.25308 3.15493 R2 3.40801 -0.05884 -0.25308 0.00000 -0.25308 3.15493 R3 3.40801 -0.05884 -0.25308 0.00000 -0.25308 3.15493 R4 3.40801 -0.05884 -0.25308 0.00000 -0.25308 3.15493 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 0.058837 0.000450 NO RMS Force 0.031450 0.000300 NO Maximum Displacement 0.253080 0.001800 NO RMS Displacement 0.135277 0.001200 NO Predicted change in Energy=-5.631770D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.325060 -1.583369 -1.200250 2 1 0 1.881546 -3.157411 -1.200250 3 1 0 1.881575 -0.796358 0.162904 4 1 0 1.881575 -0.796359 -2.563404 5 1 0 -0.344456 -1.583349 -1.200250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.669516 0.000000 3 H 1.669516 2.726308 0.000000 4 H 1.669516 2.726308 2.726308 0.000000 5 H 1.669516 2.726308 2.726308 2.726308 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 0.963896 0.963896 0.963896 3 1 0 -0.963896 -0.963896 0.963896 4 1 0 -0.963896 0.963896 -0.963896 5 1 0 0.963896 -0.963896 -0.963896 --------------------------------------------------------------------- Rotational constants (GHZ): 67.4655630 67.4655630 67.4655630 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 18.9146105113 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= 1.81D-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: "\\icnas4.cc.ic.ac.uk\br516\1styearlab\BR516_SH4(2).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) = -291.852020621 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 0.000000000 0.000000000 0.000000000 2 1 -0.015020974 0.042487378 -0.000000002 3 1 -0.015021750 -0.021243416 -0.036794990 4 1 -0.015021752 -0.021243413 0.036794990 5 1 0.045064475 -0.000000549 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.045064475 RMS 0.023271195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045064475 RMS 0.024087975 Search for a local minimum. Step number 6 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.36D-02 DEPred=-5.63D-02 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 1.2769D+00 1.5185D+00 Trust test= 9.51D-01 RLast= 5.06D-01 DXMaxT set to 1.28D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.05645 R2 -0.00068 0.05645 R3 -0.00068 -0.00068 0.05645 R4 -0.00068 -0.00068 -0.00068 0.05645 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05442 0.05712 0.05712 0.05712 Eigenvalues --- 0.05715 0.08641 0.16000 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of 1.42998. Iteration 1 RMS(Cart)= 0.10690450 RMS(Int)= 0.08653887 Iteration 2 RMS(Cart)= 0.08653887 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.56D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15493 -0.04506 -0.36190 0.00000 -0.36190 2.79303 R2 3.15493 -0.04506 -0.36190 0.00000 -0.36190 2.79303 R3 3.15493 -0.04506 -0.36190 0.00000 -0.36190 2.79303 R4 3.15493 -0.04506 -0.36190 0.00000 -0.36190 2.79303 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 0.045064 0.000450 NO RMS Force 0.024088 0.000300 NO Maximum Displacement 0.361899 0.001800 NO RMS Displacement 0.193443 0.001200 NO Predicted change in Energy=-5.098023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.325060 -1.583369 -1.200250 2 1 0 1.817712 -2.976854 -1.200250 3 1 0 1.817738 -0.886636 0.006538 4 1 0 1.817738 -0.886636 -2.407038 5 1 0 -0.152947 -1.583351 -1.200250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.478007 0.000000 3 H 1.478007 2.413575 0.000000 4 H 1.478007 2.413575 2.413575 0.000000 5 H 1.478007 2.413575 2.413575 2.413575 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 0.853328 0.853328 0.853328 3 1 0 -0.853328 -0.853328 0.853328 4 1 0 -0.853328 0.853328 -0.853328 5 1 0 0.853328 -0.853328 -0.853328 --------------------------------------------------------------------- Rotational constants (GHZ): 86.0815921 86.0815921 86.0815921 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 21.3654219135 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\br516\1styearlab\BR516_SH4(2).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) = -291.887962692 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0036 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 0.000840747 -0.002378084 0.000000000 3 1 0.000840790 0.001189027 0.002059472 4 1 0.000840791 0.001189026 -0.002059472 5 1 -0.002522328 0.000000031 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002522328 RMS 0.001302525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002522328 RMS 0.001348241 Search for a local minimum. Step number 7 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.59D-02 DEPred=-5.10D-02 R= 7.05D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-01 DXNew= 2.1475D+00 2.1714D+00 Trust test= 7.05D-01 RLast= 7.24D-01 DXMaxT set to 2.15D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.07572 R2 0.01859 0.07572 R3 0.01859 0.01859 0.07572 R4 0.01859 0.01859 0.01859 0.07572 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05712 0.05712 0.05712 0.05715 Eigenvalues --- 0.08641 0.13149 0.16000 0.16000 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.03623. Iteration 1 RMS(Cart)= 0.00700936 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.21D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79303 0.00252 0.01311 0.00000 0.01311 2.80614 R2 2.79303 0.00252 0.01311 0.00000 0.01311 2.80614 R3 2.79303 0.00252 0.01311 0.00000 0.01311 2.80614 R4 2.79303 0.00252 0.01311 0.00000 0.01311 2.80614 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 0.002522 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.013113 0.001800 NO RMS Displacement 0.007009 0.001200 NO Predicted change in Energy=-8.708190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 14 0 1.325060 -1.583369 -1.200250 2 1 0 1.820025 -2.983396 -1.200250 3 1 0 1.820051 -0.883365 0.012203 4 1 0 1.820051 -0.883365 -2.412704 5 1 0 -0.159886 -1.583351 -1.200250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484946 0.000000 3 H 1.484946 2.424907 0.000000 4 H 1.484946 2.424907 2.424907 0.000000 5 H 1.484946 2.424907 2.424907 2.424907 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 0.857334 0.857334 0.857334 3 1 0 -0.857334 -0.857334 0.857334 4 1 0 -0.857334 0.857334 -0.857334 5 1 0 0.857334 -0.857334 -0.857334 --------------------------------------------------------------------- Rotational constants (GHZ): 85.2789405 85.2789405 85.2789405 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 21.2655797110 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: "\\icnas4.cc.ic.ac.uk\br516\1styearlab\BR516_SH4(2).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) = -291.888027588 A.U. after 6 cycles NFock= 6 Conv=0.14D-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 -0.000011623 0.000032876 0.000000000 3 1 -0.000011624 -0.000016438 -0.000028471 4 1 -0.000011624 -0.000016438 0.000028471 5 1 0.000034870 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034870 RMS 0.000018007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034870 RMS 0.000018639 Search for a local minimum. Step number 8 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 7 8 DE= -6.49D-05 DEPred=-8.71D-05 R= 7.45D-01 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 3.6116D+00 7.8680D-02 Trust test= 7.45D-01 RLast= 2.62D-02 DXMaxT set to 2.15D+00 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.09159 R2 0.03447 0.09159 R3 0.03447 0.03447 0.09159 R4 0.03447 0.03447 0.03447 0.09159 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05712 0.05712 0.05712 0.05715 Eigenvalues --- 0.08641 0.16000 0.16000 0.19501 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.01384. Iteration 1 RMS(Cart)= 0.00009704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.46D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80614 -0.00003 -0.00018 0.00000 -0.00018 2.80596 R2 2.80614 -0.00003 -0.00018 0.00000 -0.00018 2.80596 R3 2.80614 -0.00003 -0.00018 0.00000 -0.00018 2.80596 R4 2.80614 -0.00003 -0.00018 0.00000 -0.00018 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 0.000035 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.246754D-08 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 1.325060 -1.583369 -1.200250 2 1 0 1.820025 -2.983396 -1.200250 3 1 0 1.820051 -0.883365 0.012203 4 1 0 1.820051 -0.883365 -2.412704 5 1 0 -0.159886 -1.583351 -1.200250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484946 0.000000 3 H 1.484946 2.424907 0.000000 4 H 1.484946 2.424907 2.424907 0.000000 5 H 1.484946 2.424907 2.424907 2.424907 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 0.857334 0.857334 0.857334 3 1 0 -0.857334 -0.857334 0.857334 4 1 0 -0.857334 0.857334 -0.857334 5 1 0 0.857334 -0.857334 -0.857334 --------------------------------------------------------------------- Rotational constants (GHZ): 85.2789405 85.2789405 85.2789405 ********************************************************************** 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 -- -66.12599 -5.28058 -3.63860 -3.63860 -3.63860 Alpha occ. eigenvalues -- -0.54725 -0.35183 -0.35183 -0.35183 Alpha virt. eigenvalues -- 0.05052 0.05052 0.05052 0.12281 0.22051 Alpha virt. eigenvalues -- 0.23394 0.23394 0.23394 0.55590 0.55590 Alpha virt. eigenvalues -- 0.65902 0.65902 0.65902 0.97406 1.12822 Alpha virt. eigenvalues -- 1.12822 1.12822 1.97751 1.97751 1.97751 Alpha virt. eigenvalues -- 2.17570 2.17570 2.17570 2.23187 2.23187 Alpha virt. eigenvalues -- 2.42782 2.76517 2.76517 2.76517 3.04504 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -66.12599 -5.28058 -3.63860 -3.63860 -3.63860 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 0.00000 0.00000 0.99148 4 2PY 0.00000 0.00000 0.99148 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.99148 0.00000 6 3S -0.02763 0.07827 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03151 8 3PY 0.00000 0.00000 0.03151 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.03151 0.00000 10 4S 0.00432 -0.01660 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00789 12 4PY 0.00000 0.00000 -0.00789 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.00789 0.00000 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 0.00095 0.00000 18 5XZ 0.00000 0.00000 0.00095 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00095 20 2 H 1S 0.00016 -0.00068 -0.00042 -0.00042 -0.00042 21 2S 0.00002 0.00029 -0.00047 -0.00047 -0.00047 22 3PX 0.00009 -0.00022 -0.00007 -0.00007 -0.00043 23 3PY 0.00009 -0.00022 -0.00043 -0.00007 -0.00007 24 3PZ 0.00009 -0.00022 -0.00007 -0.00043 -0.00007 25 3 H 1S 0.00016 -0.00068 0.00042 -0.00042 0.00042 26 2S 0.00002 0.00029 0.00047 -0.00047 0.00047 27 3PX -0.00009 0.00022 -0.00007 0.00007 -0.00043 28 3PY -0.00009 0.00022 -0.00043 0.00007 -0.00007 29 3PZ 0.00009 -0.00022 0.00007 -0.00043 0.00007 30 4 H 1S 0.00016 -0.00068 -0.00042 0.00042 0.00042 31 2S 0.00002 0.00029 -0.00047 0.00047 0.00047 32 3PX -0.00009 0.00022 0.00007 -0.00007 -0.00043 33 3PY 0.00009 -0.00022 -0.00043 0.00007 0.00007 34 3PZ -0.00009 0.00022 0.00007 -0.00043 -0.00007 35 5 H 1S 0.00016 -0.00068 0.00042 0.00042 -0.00042 36 2S 0.00002 0.00029 0.00047 0.00047 -0.00047 37 3PX 0.00009 -0.00022 0.00007 0.00007 -0.00043 38 3PY -0.00009 0.00022 -0.00043 -0.00007 0.00007 39 3PZ -0.00009 0.00022 -0.00007 -0.00043 0.00007 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V Eigenvalues -- -0.54725 -0.35183 -0.35183 -0.35183 0.05052 1 1 Si 1S 0.05925 0.00000 0.00000 0.00000 0.00000 2 2S -0.27506 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.16968 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.16968 -0.09880 5 2PZ 0.00000 0.00000 -0.16968 0.00000 0.00000 6 3S 0.58224 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.40048 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.40048 0.30917 9 3PZ 0.00000 0.00000 0.40048 0.00000 0.00000 10 4S 0.13914 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.09052 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.09052 1.32286 13 4PZ 0.00000 0.00000 0.09052 0.00000 0.00000 14 5XX -0.01269 0.00000 0.00000 0.00000 0.00000 15 5YY -0.01269 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.01269 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.07455 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.07455 -0.14209 19 5YZ 0.00000 0.07455 0.00000 0.00000 0.00000 20 2 H 1S 0.12831 0.17278 0.17278 0.17278 -0.08967 21 2S 0.08859 0.19101 0.19101 0.19101 -0.65467 22 3PX -0.00647 -0.00112 -0.00463 -0.00463 -0.00561 23 3PY -0.00647 -0.00463 -0.00463 -0.00112 0.01247 24 3PZ -0.00647 -0.00463 -0.00112 -0.00463 -0.00561 25 3 H 1S 0.12831 -0.17278 0.17278 -0.17278 0.08967 26 2S 0.08859 -0.19101 0.19101 -0.19101 0.65467 27 3PX 0.00647 -0.00112 0.00463 -0.00463 -0.00561 28 3PY 0.00647 -0.00463 0.00463 -0.00112 0.01247 29 3PZ -0.00647 0.00463 -0.00112 0.00463 0.00561 30 4 H 1S 0.12831 -0.17278 -0.17278 0.17278 -0.08967 31 2S 0.08859 -0.19101 -0.19101 0.19101 -0.65467 32 3PX 0.00647 -0.00112 -0.00463 0.00463 0.00561 33 3PY -0.00647 0.00463 0.00463 -0.00112 0.01247 34 3PZ 0.00647 -0.00463 -0.00112 0.00463 0.00561 35 5 H 1S 0.12831 0.17278 -0.17278 -0.17278 0.08967 36 2S 0.08859 0.19101 -0.19101 -0.19101 0.65467 37 3PX -0.00647 -0.00112 0.00463 0.00463 0.00561 38 3PY 0.00647 0.00463 -0.00463 -0.00112 0.01247 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 -- 0.05052 0.05052 0.12281 0.22051 0.23394 1 1 Si 1S 0.00000 0.00000 0.07480 -0.01742 0.00000 2 2S 0.00000 0.00000 -0.18530 -0.12332 0.00000 3 2PX 0.00000 -0.09880 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.28916 5 2PZ -0.09880 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.59894 -1.06457 0.00000 7 3PX 0.00000 0.30917 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 1.29278 9 3PZ 0.30917 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.09218 3.88825 0.00000 11 4PX 0.00000 1.32286 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.98201 13 4PZ 1.32286 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.03697 0.05296 0.00000 15 5YY 0.00000 0.00000 -0.03697 0.05296 0.00000 16 5ZZ 0.00000 0.00000 -0.03697 0.05296 0.00000 17 5XY -0.14209 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00912 19 5YZ 0.00000 -0.14209 0.00000 0.00000 0.00000 20 2 H 1S -0.08967 -0.08967 -0.08798 -0.14416 0.01627 21 2S -0.65467 -0.65467 -0.51211 -1.07811 -0.17326 22 3PX -0.00561 0.01247 -0.00878 0.00647 -0.01177 23 3PY -0.00561 -0.00561 -0.00878 0.00647 -0.00174 24 3PZ 0.01247 -0.00561 -0.00878 0.00647 -0.01177 25 3 H 1S -0.08967 0.08967 -0.08798 -0.14416 -0.01627 26 2S -0.65467 0.65467 -0.51211 -1.07811 0.17326 27 3PX 0.00561 0.01247 0.00878 -0.00647 -0.01177 28 3PY 0.00561 -0.00561 0.00878 -0.00647 -0.00174 29 3PZ 0.01247 0.00561 -0.00878 0.00647 0.01177 30 4 H 1S 0.08967 0.08967 -0.08798 -0.14416 0.01627 31 2S 0.65467 0.65467 -0.51211 -1.07811 -0.17326 32 3PX -0.00561 0.01247 0.00878 -0.00647 0.01177 33 3PY 0.00561 0.00561 -0.00878 0.00647 -0.00174 34 3PZ 0.01247 -0.00561 0.00878 -0.00647 0.01177 35 5 H 1S 0.08967 -0.08967 -0.08798 -0.14416 -0.01627 36 2S 0.65467 -0.65467 -0.51211 -1.07811 0.17326 37 3PX 0.00561 0.01247 -0.00878 0.00647 0.01177 38 3PY -0.00561 0.00561 0.00878 -0.00647 -0.00174 39 3PZ 0.01247 0.00561 0.00878 -0.00647 -0.01177 16 17 18 19 20 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.23394 0.23394 0.55590 0.55590 0.65902 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 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.28916 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.29278 0.00000 0.00000 -0.03332 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 1.29278 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 -0.98201 0.00000 0.00000 1.03575 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.98201 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.13625 0.94761 0.00000 15 5YY 0.00000 0.00000 0.88878 -0.35581 0.00000 16 5ZZ 0.00000 0.00000 -0.75253 -0.59180 0.00000 17 5XY -0.00912 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00912 0.00000 0.00000 0.88349 20 2 H 1S 0.01627 0.01627 0.00000 0.00000 0.25354 21 2S -0.17326 -0.17326 0.00000 0.00000 -0.87409 22 3PX -0.01177 -0.00174 -0.00738 0.05130 -0.02412 23 3PY -0.01177 -0.01177 0.04811 -0.01926 0.00069 24 3PZ -0.00174 -0.01177 -0.04074 -0.03204 0.00069 25 3 H 1S 0.01627 -0.01627 0.00000 0.00000 -0.25354 26 2S -0.17326 0.17326 0.00000 0.00000 0.87409 27 3PX 0.01177 -0.00174 0.00738 -0.05130 -0.02412 28 3PY 0.01177 -0.01177 -0.04811 0.01926 0.00069 29 3PZ -0.00174 0.01177 -0.04074 -0.03204 -0.00069 30 4 H 1S -0.01627 -0.01627 0.00000 0.00000 -0.25354 31 2S 0.17326 0.17326 0.00000 0.00000 0.87409 32 3PX -0.01177 -0.00174 0.00738 -0.05130 -0.02412 33 3PY 0.01177 0.01177 0.04811 -0.01926 -0.00069 34 3PZ -0.00174 -0.01177 0.04074 0.03204 0.00069 35 5 H 1S -0.01627 0.01627 0.00000 0.00000 0.25354 36 2S 0.17326 -0.17326 0.00000 0.00000 -0.87409 37 3PX 0.01177 -0.00174 -0.00738 0.05130 -0.02412 38 3PY -0.01177 0.01177 -0.04811 0.01926 -0.00069 39 3PZ -0.00174 0.01177 0.04074 0.03204 -0.00069 21 22 23 24 25 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.65902 0.65902 0.97406 1.12822 1.12822 1 1 Si 1S 0.00000 0.00000 -0.02882 0.00000 0.00000 2 2S 0.00000 0.00000 0.08243 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.10299 4 2PY 0.00000 0.03514 0.00000 0.00000 0.00000 5 2PZ 0.03514 0.00000 0.00000 0.10299 0.00000 6 3S 0.00000 0.00000 -0.67006 0.00000 0.00000 7 3PX 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0.05002 28 3PY -0.00069 -0.02412 0.01373 -0.01239 0.01239 29 3PZ -0.02412 -0.00069 -0.01373 0.05002 -0.01239 30 4 H 1S -0.25354 0.25354 0.69721 -0.66839 -0.66839 31 2S 0.87409 -0.87409 -1.49235 0.59978 0.59978 32 3PX 0.00069 -0.00069 0.01373 0.01239 0.05002 33 3PY -0.00069 -0.02412 -0.01373 -0.01239 -0.01239 34 3PZ -0.02412 -0.00069 0.01373 0.05002 0.01239 35 5 H 1S -0.25354 -0.25354 0.69721 -0.66839 0.66839 36 2S 0.87409 0.87409 -1.49235 0.59978 -0.59978 37 3PX -0.00069 -0.00069 -0.01373 -0.01239 0.05002 38 3PY 0.00069 -0.02412 0.01373 0.01239 -0.01239 39 3PZ -0.02412 0.00069 0.01373 0.05002 -0.01239 26 27 28 29 30 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.12822 1.97751 1.97751 1.97751 2.17570 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 0.10299 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.03576 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 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28 3PY 0.05002 0.35357 0.35357 0.00000 0.19715 29 3PZ -0.01239 0.35357 0.00000 0.35357 0.43562 30 4 H 1S 0.66839 0.00000 0.00000 0.00000 0.06182 31 2S -0.59978 0.00000 0.00000 0.00000 -0.15356 32 3PX -0.01239 0.00000 0.35357 -0.35357 -0.19715 33 3PY 0.05002 -0.35357 0.35357 0.00000 0.19715 34 3PZ -0.01239 -0.35357 0.00000 0.35357 0.43562 35 5 H 1S -0.66839 0.00000 0.00000 0.00000 0.06182 36 2S 0.59978 0.00000 0.00000 0.00000 -0.15356 37 3PX -0.01239 0.00000 -0.35357 -0.35357 0.19715 38 3PY 0.05002 -0.35357 -0.35357 0.00000 -0.19715 39 3PZ 0.01239 0.35357 0.00000 -0.35357 0.43562 31 32 33 34 35 (T2)--V (T2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.17570 2.17570 2.23187 2.23187 2.42782 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.06717 2 2S 0.00000 0.00000 0.00000 0.00000 -0.23229 3 2PX 0.00000 0.03576 0.00000 0.00000 0.00000 4 2PY 0.03576 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 2.52963 7 3PX 0.00000 -0.13061 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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 0.21204 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 -0.02678 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 -0.02678 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 -0.02678 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 0.23461 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 0.21204 26 2S -0.05728 -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 -0.02678 31 2S -0.05728 -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 -0.02678 36 2S -0.05728 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 0.23461 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 0.21204 31 2S -0.05728 -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 -0.02678 36 2S -0.05728 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 0.23461 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 0.21204 36 2S -0.05728 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 0.23461 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 2.02363 4 2PY 0.00000 0.00000 0.00000 2.02363 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.02363 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 -0.02675 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 0.69178 7 3PX 0.00000 0.32276 8 3PY 0.00000 0.00000 0.32276 9 3PZ 0.00000 0.00000 0.00000 0.32276 10 4S 0.13376 0.00000 0.00000 0.00000 0.03931 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 0.03215 0.02926 0.02926 0.02926 0.00913 21 2S 0.05009 0.04269 0.04269 0.04269 0.01479 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 0.03215 0.02926 0.02926 0.02926 0.00913 26 2S 0.05009 0.04269 0.04269 0.04269 0.01479 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 0.03215 0.02926 0.02926 0.02926 0.00913 31 2S 0.05009 0.04269 0.04269 0.04269 0.01479 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 0.03215 0.02926 0.02926 0.02926 0.00913 36 2S 0.05009 0.04269 0.04269 0.04269 0.01479 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 0.21204 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 0.23461 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 0.21204 26 2S -0.01053 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 -0.01053 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 -0.01053 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 0.23461 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 0.21204 31 2S -0.01053 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 -0.01053 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 0.23461 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 0.21204 36 2S -0.01053 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 0.23461 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 0.64087 8 3PY 0.64087 9 3PZ 0.64087 10 4S 0.23900 11 4PX 0.13764 12 4PY 0.13764 13 4PZ 0.13764 14 5XX -0.02325 15 5YY -0.02325 16 5ZZ -0.02325 17 5XY 0.04279 18 5XZ 0.04279 19 5YZ 0.04279 20 2 H 1S 0.50966 21 2S 0.56873 22 3PX 0.00188 23 3PY 0.00188 24 3PZ 0.00188 25 3 H 1S 0.50966 26 2S 0.56873 27 3PX 0.00188 28 3PY 0.00188 29 3PZ 0.00188 30 4 H 1S 0.50966 31 2S 0.56873 32 3PX 0.00188 33 3PY 0.00188 34 3PZ 0.00188 35 5 H 1S 0.50966 36 2S 0.56873 37 3PX 0.00188 38 3PY 0.00188 39 3PZ 0.00188 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109500 0.388591 0.388591 0.388591 0.388591 2 H 0.388591 0.737809 -0.014122 -0.014122 -0.014122 3 H 0.388591 -0.014122 0.737809 -0.014122 -0.014122 4 H 0.388591 -0.014122 -0.014122 0.737809 -0.014122 5 H 0.388591 -0.014122 -0.014122 -0.014122 0.737809 Mulliken charges: 1 1 Si 0.336136 2 H -0.084034 3 H -0.084034 4 H -0.084034 5 H -0.084034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.9563 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= -16.3460 YY= -16.3460 ZZ= -16.3460 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= -40.7185 YYYY= -40.7185 ZZZZ= -40.7185 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3940 XXZZ= -13.3940 YYZZ= -13.3940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.126557971096D+01 E-N=-7.363918393273D+02 KE= 2.908034112669D+02 Symmetry A KE= 2.128016958725D+02 Symmetry B1 KE= 2.600057179812D+01 Symmetry B2 KE= 2.600057179812D+01 Symmetry B3 KE= 2.600057179812D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.125987 92.107458 2 (A1)--O -5.280578 13.113563 3 (T2)--O -3.638604 12.146410 4 (T2)--O -3.638604 12.146410 5 (T2)--O -3.638604 12.146410 6 (A1)--O -0.547249 1.179826 7 (T2)--O -0.351832 0.853876 8 (T2)--O -0.351832 0.853876 9 (T2)--O -0.351832 0.853876 10 (T2)--V 0.050522 0.583247 11 (T2)--V 0.050522 0.583247 12 (T2)--V 0.050522 0.583247 13 (A1)--V 0.122813 1.742248 14 (A1)--V 0.220509 0.580687 15 (T2)--V 0.233940 1.592045 16 (T2)--V 0.233940 1.592045 17 (T2)--V 0.233940 1.592045 18 (E)--V 0.555901 1.530220 19 (E)--V 0.555901 1.530220 20 (T2)--V 0.659016 1.490551 21 (T2)--V 0.659016 1.490551 22 (T2)--V 0.659016 1.490551 23 (A1)--V 0.974064 2.239744 24 (T2)--V 1.128217 2.544921 25 (T2)--V 1.128217 2.544921 26 (T2)--V 1.128217 2.544921 27 (T1)--V 1.977508 2.751415 28 (T1)--V 1.977508 2.751415 29 (T1)--V 1.977508 2.751415 30 (T2)--V 2.175698 2.975951 31 (T2)--V 2.175698 2.975951 32 (T2)--V 2.175698 2.975951 33 (E)--V 2.231874 3.048545 34 (E)--V 2.231874 3.048545 35 (A1)--V 2.427816 4.147905 36 (T2)--V 2.765169 3.905156 37 (T2)--V 2.765169 3.905156 38 (T2)--V 2.765169 3.905156 39 (A1)--V 3.045041 7.893585 Total kinetic energy from orbitals= 2.908034112669D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 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 -65.46400 2 Si 1 S Cor( 2S) 1.99926 -5.81429 3 Si 1 S Val( 3S) 1.07735 -0.25844 4 Si 1 S Ryd( 4S) 0.00000 0.24261 5 Si 1 S Ryd( 5S) 0.00000 2.95265 6 Si 1 px Cor( 2p) 1.99994 -3.63239 7 Si 1 px Val( 3p) 0.75344 -0.01449 8 Si 1 px Ryd( 4p) 0.00000 0.20088 9 Si 1 py Cor( 2p) 1.99994 -3.63239 10 Si 1 py Val( 3p) 0.75344 -0.01449 11 Si 1 py Ryd( 4p) 0.00000 0.20088 12 Si 1 pz Cor( 2p) 1.99994 -3.63239 13 Si 1 pz Val( 3p) 0.75344 -0.01449 14 Si 1 pz Ryd( 4p) 0.00000 0.20088 15 Si 1 dxy Ryd( 3d) 0.01131 0.80638 16 Si 1 dxz Ryd( 3d) 0.01131 0.80638 17 Si 1 dyz Ryd( 3d) 0.01131 0.80638 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) 1.15661 -0.14570 21 H 2 S Ryd( 2S) 0.00037 0.86675 22 H 2 px Ryd( 2p) 0.00012 2.30211 23 H 2 py Ryd( 2p) 0.00012 2.30211 24 H 2 pz Ryd( 2p) 0.00012 2.30211 25 H 3 S Val( 1S) 1.15661 -0.14570 26 H 3 S Ryd( 2S) 0.00037 0.86675 27 H 3 px Ryd( 2p) 0.00012 2.30211 28 H 3 py Ryd( 2p) 0.00012 2.30211 29 H 3 pz Ryd( 2p) 0.00012 2.30211 30 H 4 S Val( 1S) 1.15661 -0.14570 31 H 4 S Ryd( 2S) 0.00037 0.86675 32 H 4 px Ryd( 2p) 0.00012 2.30211 33 H 4 py Ryd( 2p) 0.00012 2.30211 34 H 4 pz Ryd( 2p) 0.00012 2.30211 35 H 5 S Val( 1S) 1.15661 -0.14570 36 H 5 S Ryd( 2S) 0.00037 0.86675 37 H 5 px Ryd( 2p) 0.00012 2.30211 38 H 5 py Ryd( 2p) 0.00012 2.30211 39 H 5 pz Ryd( 2p) 0.00012 2.30211 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 0.62933 9.99907 3.33767 0.03394 13.37067 H 2 -0.15733 0.00000 1.15661 0.00072 1.15733 H 3 -0.15733 0.00000 1.15661 0.00072 1.15733 H 4 -0.15733 0.00000 1.15661 0.00072 1.15733 H 5 -0.15733 0.00000 1.15661 0.00072 1.15733 ======================================================================= * 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 17.96103 0.03897 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.96196 ( 99.525% of 8) ================== ============================ Total Lewis 17.96103 ( 99.784% of 18) ----------------------------------------------------- Valence non-Lewis 0.03710 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03897 ( 0.216% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99049) 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 0.0015 -0.0091 -0.0091 -0.0091 2. (1.99049) 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 0.0015 0.0091 0.0091 -0.0091 3. (1.99049) 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 0.0015 0.0091 -0.0091 0.0091 4. (1.99049) 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 0.0015 -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%)d66.66( 98.52%) 16. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00( 1.48%)d66.66( 98.52%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.48%)d66.66( 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%)p45.70( 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%)p45.70( 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%)p45.70( 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%)p45.70( 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 0.0015 -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 0.0015 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 0.0015 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 0.0015 -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 1.99049 -0.43317 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.99049 -0.43317 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99049 -0.43317 36(g),37(g),39(g) 4. BD ( 1)Si 1 - H 5 1.99049 -0.43317 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.46400 6. CR ( 2)Si 1 1.99926 -5.81403 20(v),24(v),28(v),32(v) 36(g),37(g),38(g),39(g) 7. CR ( 3)Si 1 1.99994 -3.63240 8. CR ( 4)Si 1 1.99994 -3.63240 9. CR ( 5)Si 1 1.99994 -3.63240 10. RY*( 1)Si 1 0.00000 0.24261 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 0.77974 16. RY*( 7)Si 1 0.00001 0.77974 17. RY*( 8)Si 1 0.00001 0.77974 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 0.98668 21. RY*( 2) H 2 0.00002 2.26874 22. RY*( 3) H 2 0.00002 2.26143 23. RY*( 4) H 2 0.00002 2.25475 24. RY*( 1) H 3 0.00040 0.98668 25. RY*( 2) H 3 0.00002 2.26874 26. RY*( 3) H 3 0.00002 2.26143 27. RY*( 4) H 3 0.00002 2.25475 28. RY*( 1) H 4 0.00040 0.98668 29. RY*( 2) H 4 0.00002 2.26874 30. RY*( 3) H 4 0.00002 2.26143 31. RY*( 4) H 4 0.00002 2.25475 32. RY*( 1) H 5 0.00040 0.98668 33. RY*( 2) H 5 0.00002 2.26874 34. RY*( 3) H 5 0.00002 2.26143 35. RY*( 4) H 5 0.00002 2.25475 36. BD*( 1)Si 1 - H 2 0.00927 0.23339 37. BD*( 1)Si 1 - H 3 0.00927 0.23339 38. BD*( 1)Si 1 - H 4 0.00927 0.23339 39. BD*( 1)Si 1 - H 5 0.00927 0.23339 ------------------------------- Total Lewis 17.96103 ( 99.7835%) Valence non-Lewis 0.03710 ( 0.2061%) Rydberg non-Lewis 0.00187 ( 0.0104%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|H4Si1|BR516|23-F eb-2017|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||Title Card Required||0,1|Si,1.3250600917,-1 .583369145,-1.2002501994|H,1.8200251365,-2.983396022,-1.2002501348|H,1 .8200507063,-0.8833647163,0.0122034051|H,1.8200507785,-0.8833648028,-2 .4127038245|H,-0.1598862547,-1.5833510389,-1.2002502436||Version=EM64W -G09RevD.01|State=1-A1|HF=-291.8880276|RMSD=1.440e-009|RMSF=1.801e-005 |Dipole=0.,0.,0.|Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(Si1),4C3(H1)]|| @ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 11:27:09 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\br516\1styearlab\BR516_SH4(2).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Si,0,1.3250600917,-1.583369145,-1.2002501994 H,0,1.8200251365,-2.983396022,-1.2002501348 H,0,1.8200507063,-0.8833647163,0.0122034051 H,0,1.8200507785,-0.8833648028,-2.4127038245 H,0,-0.1598862547,-1.5833510389,-1.2002502436 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 1.325060 -1.583369 -1.200250 2 1 0 1.820025 -2.983396 -1.200250 3 1 0 1.820051 -0.883365 0.012203 4 1 0 1.820051 -0.883365 -2.412704 5 1 0 -0.159886 -1.583351 -1.200250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 H 1.484946 0.000000 3 H 1.484946 2.424907 0.000000 4 H 1.484946 2.424907 2.424907 0.000000 5 H 1.484946 2.424907 2.424907 2.424907 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 0.857334 0.857334 0.857334 3 1 0 -0.857334 -0.857334 0.857334 4 1 0 -0.857334 0.857334 -0.857334 5 1 0 0.857334 -0.857334 -0.857334 --------------------------------------------------------------------- Rotational constants (GHZ): 85.2789405 85.2789405 85.2789405 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 21.2655797110 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: "\\icnas4.cc.ic.ac.uk\br516\1styearlab\BR516_SH4(2).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) = -291.888027588 A.U. after 1 cycles NFock= 1 Conv=0.20D-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= 3.67D-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 -- -66.12599 -5.28058 -3.63860 -3.63860 -3.63860 Alpha occ. eigenvalues -- -0.54725 -0.35183 -0.35183 -0.35183 Alpha virt. eigenvalues -- 0.05052 0.05052 0.05052 0.12281 0.22051 Alpha virt. eigenvalues -- 0.23394 0.23394 0.23394 0.55590 0.55590 Alpha virt. eigenvalues -- 0.65902 0.65902 0.65902 0.97406 1.12822 Alpha virt. eigenvalues -- 1.12822 1.12822 1.97751 1.97751 1.97751 Alpha virt. eigenvalues -- 2.17570 2.17570 2.17570 2.23187 2.23187 Alpha virt. eigenvalues -- 2.42782 2.76517 2.76517 2.76517 3.04504 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -66.12599 -5.28058 -3.63860 -3.63860 -3.63860 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 0.00000 0.00000 0.99148 4 2PY 0.00000 0.00000 0.00000 0.99148 0.00000 5 2PZ 0.00000 0.00000 0.99148 0.00000 0.00000 6 3S -0.02763 0.07827 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.03151 8 3PY 0.00000 0.00000 0.00000 0.03151 0.00000 9 3PZ 0.00000 0.00000 0.03151 0.00000 0.00000 10 4S 0.00432 -0.01660 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00789 12 4PY 0.00000 0.00000 0.00000 -0.00789 0.00000 13 4PZ 0.00000 0.00000 -0.00789 0.00000 0.00000 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 0.00095 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00095 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00095 20 2 H 1S 0.00016 -0.00068 -0.00042 -0.00042 -0.00042 21 2S 0.00002 0.00029 -0.00047 -0.00047 -0.00047 22 3PX 0.00009 -0.00022 -0.00007 -0.00007 -0.00043 23 3PY 0.00009 -0.00022 -0.00007 -0.00043 -0.00007 24 3PZ 0.00009 -0.00022 -0.00043 -0.00007 -0.00007 25 3 H 1S 0.00016 -0.00068 -0.00042 0.00042 0.00042 26 2S 0.00002 0.00029 -0.00047 0.00047 0.00047 27 3PX -0.00009 0.00022 0.00007 -0.00007 -0.00043 28 3PY -0.00009 0.00022 0.00007 -0.00043 -0.00007 29 3PZ 0.00009 -0.00022 -0.00043 0.00007 0.00007 30 4 H 1S 0.00016 -0.00068 0.00042 -0.00042 0.00042 31 2S 0.00002 0.00029 0.00047 -0.00047 0.00047 32 3PX -0.00009 0.00022 -0.00007 0.00007 -0.00043 33 3PY 0.00009 -0.00022 0.00007 -0.00043 0.00007 34 3PZ -0.00009 0.00022 -0.00043 0.00007 -0.00007 35 5 H 1S 0.00016 -0.00068 0.00042 0.00042 -0.00042 36 2S 0.00002 0.00029 0.00047 0.00047 -0.00047 37 3PX 0.00009 -0.00022 0.00007 0.00007 -0.00043 38 3PY -0.00009 0.00022 -0.00007 -0.00043 0.00007 39 3PZ -0.00009 0.00022 -0.00043 -0.00007 0.00007 6 7 8 9 10 (A1)--O (T2)--O (T2)--O (T2)--O (T2)--V Eigenvalues -- -0.54725 -0.35183 -0.35183 -0.35183 0.05052 1 1 Si 1S 0.05925 0.00000 0.00000 0.00000 0.00000 2 2S -0.27506 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.16968 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.16968 -0.09880 5 2PZ 0.00000 0.00000 -0.16968 0.00000 0.00000 6 3S 0.58224 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.40048 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.40048 0.30917 9 3PZ 0.00000 0.00000 0.40048 0.00000 0.00000 10 4S 0.13914 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.09052 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.09052 1.32286 13 4PZ 0.00000 0.00000 0.09052 0.00000 0.00000 14 5XX -0.01269 0.00000 0.00000 0.00000 0.00000 15 5YY -0.01269 0.00000 0.00000 0.00000 0.00000 16 5ZZ -0.01269 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.07455 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.07455 -0.14209 19 5YZ 0.00000 0.07455 0.00000 0.00000 0.00000 20 2 H 1S 0.12831 0.17278 0.17278 0.17278 -0.08967 21 2S 0.08859 0.19101 0.19101 0.19101 -0.65467 22 3PX -0.00647 -0.00112 -0.00463 -0.00463 -0.00561 23 3PY -0.00647 -0.00463 -0.00463 -0.00112 0.01247 24 3PZ -0.00647 -0.00463 -0.00112 -0.00463 -0.00561 25 3 H 1S 0.12831 -0.17278 0.17278 -0.17278 0.08967 26 2S 0.08859 -0.19101 0.19101 -0.19101 0.65467 27 3PX 0.00647 -0.00112 0.00463 -0.00463 -0.00561 28 3PY 0.00647 -0.00463 0.00463 -0.00112 0.01247 29 3PZ -0.00647 0.00463 -0.00112 0.00463 0.00561 30 4 H 1S 0.12831 -0.17278 -0.17278 0.17278 -0.08967 31 2S 0.08859 -0.19101 -0.19101 0.19101 -0.65467 32 3PX 0.00647 -0.00112 -0.00463 0.00463 0.00561 33 3PY -0.00647 0.00463 0.00463 -0.00112 0.01247 34 3PZ 0.00647 -0.00463 -0.00112 0.00463 0.00561 35 5 H 1S 0.12831 0.17278 -0.17278 -0.17278 0.08967 36 2S 0.08859 0.19101 -0.19101 -0.19101 0.65467 37 3PX -0.00647 -0.00112 0.00463 0.00463 0.00561 38 3PY 0.00647 0.00463 -0.00463 -0.00112 0.01247 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 -- 0.05052 0.05052 0.12281 0.22051 0.23394 1 1 Si 1S 0.00000 0.00000 0.07480 -0.01742 0.00000 2 2S 0.00000 0.00000 -0.18530 -0.12332 0.00000 3 2PX 0.00000 -0.09880 0.00000 0.00000 -0.28916 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.09880 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 1.59894 -1.06457 0.00000 7 3PX 0.00000 0.30917 0.00000 0.00000 1.29278 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.30917 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.09218 3.88825 0.00000 11 4PX 0.00000 1.32286 0.00000 0.00000 -0.98201 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 1.32286 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.03697 0.05296 0.00000 15 5YY 0.00000 0.00000 -0.03697 0.05296 0.00000 16 5ZZ 0.00000 0.00000 -0.03697 0.05296 0.00000 17 5XY -0.14209 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.14209 0.00000 0.00000 -0.00912 20 2 H 1S -0.08967 -0.08967 -0.08798 -0.14416 0.01627 21 2S -0.65467 -0.65467 -0.51211 -1.07811 -0.17326 22 3PX -0.00561 0.01247 -0.00878 0.00647 -0.00174 23 3PY -0.00561 -0.00561 -0.00878 0.00647 -0.01177 24 3PZ 0.01247 -0.00561 -0.00878 0.00647 -0.01177 25 3 H 1S -0.08967 0.08967 -0.08798 -0.14416 -0.01627 26 2S -0.65467 0.65467 -0.51211 -1.07811 0.17326 27 3PX 0.00561 0.01247 0.00878 -0.00647 -0.00174 28 3PY 0.00561 -0.00561 0.00878 -0.00647 -0.01177 29 3PZ 0.01247 0.00561 -0.00878 0.00647 0.01177 30 4 H 1S 0.08967 0.08967 -0.08798 -0.14416 -0.01627 31 2S 0.65467 0.65467 -0.51211 -1.07811 0.17326 32 3PX -0.00561 0.01247 0.00878 -0.00647 -0.00174 33 3PY 0.00561 0.00561 -0.00878 0.00647 0.01177 34 3PZ 0.01247 -0.00561 0.00878 -0.00647 -0.01177 35 5 H 1S 0.08967 -0.08967 -0.08798 -0.14416 0.01627 36 2S 0.65467 -0.65467 -0.51211 -1.07811 -0.17326 37 3PX 0.00561 0.01247 -0.00878 0.00647 -0.00174 38 3PY -0.00561 0.00561 0.00878 -0.00647 0.01177 39 3PZ 0.01247 0.00561 0.00878 -0.00647 0.01177 16 17 18 19 20 (T2)--V (T2)--V (E)--V (E)--V (T2)--V Eigenvalues -- 0.23394 0.23394 0.55590 0.55590 0.65902 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 -0.28916 0.00000 0.00000 0.03514 5 2PZ -0.28916 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 1.29278 0.00000 0.00000 -0.03332 9 3PZ 1.29278 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 -0.98201 0.00000 0.00000 1.03575 13 4PZ -0.98201 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.31951 0.90247 0.00000 15 5YY 0.00000 0.00000 0.94131 -0.17453 0.00000 16 5ZZ 0.00000 0.00000 -0.62180 -0.72794 0.00000 17 5XY -0.00912 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00912 0.00000 0.00000 0.88349 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.01627 0.01627 0.00000 0.00000 0.25354 21 2S -0.17326 -0.17326 0.00000 0.00000 -0.87409 22 3PX -0.01177 -0.01177 -0.01730 0.04885 0.00069 23 3PY -0.01177 -0.00174 0.05095 -0.00945 -0.02412 24 3PZ -0.00174 -0.01177 -0.03366 -0.03940 0.00069 25 3 H 1S 0.01627 -0.01627 0.00000 0.00000 -0.25354 26 2S -0.17326 0.17326 0.00000 0.00000 0.87409 27 3PX 0.01177 -0.01177 0.01730 -0.04885 0.00069 28 3PY 0.01177 -0.00174 -0.05095 0.00945 -0.02412 29 3PZ -0.00174 0.01177 -0.03366 -0.03940 -0.00069 30 4 H 1S -0.01627 0.01627 0.00000 0.00000 0.25354 31 2S 0.17326 -0.17326 0.00000 0.00000 -0.87409 32 3PX -0.01177 0.01177 0.01730 -0.04885 -0.00069 33 3PY 0.01177 -0.00174 0.05095 -0.00945 -0.02412 34 3PZ -0.00174 0.01177 0.03366 0.03940 -0.00069 35 5 H 1S -0.01627 -0.01627 0.00000 0.00000 -0.25354 36 2S 0.17326 0.17326 0.00000 0.00000 0.87409 37 3PX 0.01177 0.01177 -0.01730 0.04885 -0.00069 38 3PY -0.01177 -0.00174 -0.05095 0.00945 -0.02412 39 3PZ -0.00174 -0.01177 0.03366 0.03940 0.00069 21 22 23 24 25 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.65902 0.65902 0.97406 1.12822 1.12822 1 1 Si 1S 0.00000 0.00000 -0.02882 0.00000 0.00000 2 2S 0.00000 0.00000 0.08243 0.00000 0.00000 3 2PX 0.00000 0.03514 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.10299 5 2PZ 0.03514 0.00000 0.00000 0.10299 0.00000 6 3S 0.00000 0.00000 -0.67006 0.00000 0.00000 7 3PX 0.00000 -0.03332 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.30039 9 3PZ -0.03332 0.00000 0.00000 -0.30039 0.00000 10 4S 0.00000 0.00000 3.14688 0.00000 0.00000 11 4PX 0.00000 1.03575 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.40392 13 4PZ 1.03575 0.00000 0.00000 0.40392 0.00000 14 5XX 0.00000 0.00000 0.07913 0.00000 0.00000 15 5YY 0.00000 0.00000 0.07913 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.07913 0.00000 0.00000 17 5XY 0.88349 0.00000 0.00000 -0.59289 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.59289 19 5YZ 0.00000 0.88349 0.00000 0.00000 0.00000 20 2 H 1S 0.25354 0.25354 0.69721 0.66839 0.66839 21 2S -0.87409 -0.87409 -1.49235 -0.59978 -0.59978 22 3PX 0.00069 -0.02412 -0.01373 0.01239 0.01239 23 3PY 0.00069 0.00069 -0.01373 0.01239 0.05002 24 3PZ -0.02412 0.00069 -0.01373 0.05002 0.01239 25 3 H 1S 0.25354 -0.25354 0.69721 0.66839 -0.66839 26 2S -0.87409 0.87409 -1.49235 -0.59978 0.59978 27 3PX -0.00069 -0.02412 0.01373 -0.01239 0.01239 28 3PY -0.00069 0.00069 0.01373 -0.01239 0.05002 29 3PZ -0.02412 -0.00069 -0.01373 0.05002 -0.01239 30 4 H 1S -0.25354 -0.25354 0.69721 -0.66839 0.66839 31 2S 0.87409 0.87409 -1.49235 0.59978 -0.59978 32 3PX 0.00069 -0.02412 0.01373 0.01239 -0.01239 33 3PY -0.00069 -0.00069 -0.01373 -0.01239 0.05002 34 3PZ -0.02412 0.00069 0.01373 0.05002 -0.01239 35 5 H 1S -0.25354 0.25354 0.69721 -0.66839 -0.66839 36 2S 0.87409 -0.87409 -1.49235 0.59978 0.59978 37 3PX -0.00069 -0.02412 -0.01373 -0.01239 -0.01239 38 3PY 0.00069 -0.00069 0.01373 0.01239 0.05002 39 3PZ -0.02412 -0.00069 0.01373 0.05002 0.01239 26 27 28 29 30 (T2)--V (T1)--V (T1)--V (T1)--V (T2)--V Eigenvalues -- 1.12822 1.97751 1.97751 1.97751 2.17570 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 0.10299 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.03576 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 -0.30039 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.13061 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 0.40392 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.26270 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 15 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.22890 19 5YZ -0.59289 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.66839 0.00000 0.00000 0.00000 -0.06182 21 2S -0.59978 0.00000 0.00000 0.00000 0.15356 22 3PX 0.05002 0.00000 0.35357 0.35357 -0.19715 23 3PY 0.01239 0.35357 -0.35357 0.00000 0.43562 24 3PZ 0.01239 -0.35357 0.00000 -0.35357 -0.19715 25 3 H 1S -0.66839 0.00000 0.00000 0.00000 0.06182 26 2S 0.59978 0.00000 0.00000 0.00000 -0.15356 27 3PX 0.05002 0.00000 -0.35357 0.35357 -0.19715 28 3PY 0.01239 0.35357 0.35357 0.00000 0.43562 29 3PZ -0.01239 0.35357 0.00000 0.35357 0.19715 30 4 H 1S -0.66839 0.00000 0.00000 0.00000 -0.06182 31 2S 0.59978 0.00000 0.00000 0.00000 0.15356 32 3PX 0.05002 0.00000 0.35357 -0.35357 0.19715 33 3PY -0.01239 -0.35357 0.35357 0.00000 0.43562 34 3PZ 0.01239 -0.35357 0.00000 0.35357 0.19715 35 5 H 1S 0.66839 0.00000 0.00000 0.00000 0.06182 36 2S -0.59978 0.00000 0.00000 0.00000 -0.15356 37 3PX 0.05002 0.00000 -0.35357 -0.35357 0.19715 38 3PY -0.01239 -0.35357 -0.35357 0.00000 0.43562 39 3PZ -0.01239 0.35357 0.00000 -0.35357 -0.19715 31 32 33 34 35 (T2)--V (T2)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.17570 2.17570 2.23187 2.23187 2.42782 1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.06717 2 2S 0.00000 0.00000 0.00000 0.00000 -0.23229 3 2PX 0.03576 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.03576 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 2.52963 7 3PX -0.13061 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.13061 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.64969 11 4PX -0.26270 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.26270 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 -0.40697 0.03188 -0.77367 15 5YY 0.00000 0.00000 0.17588 -0.36838 -0.77367 16 5ZZ 0.00000 0.00000 0.23109 0.33651 -0.77367 17 5XY 0.00000 0.22890 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.22890 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.06182 -0.06182 0.00000 0.00000 0.09268 21 2S 0.15356 0.15356 0.00000 0.00000 -0.53923 22 3PX 0.43562 -0.19715 0.42040 -0.03293 0.29239 23 3PY -0.19715 -0.19715 -0.18169 0.38055 0.29239 24 3PZ -0.19715 0.43562 -0.23872 -0.34762 0.29239 25 3 H 1S 0.06182 -0.06182 0.00000 0.00000 0.09268 26 2S -0.15356 0.15356 0.00000 0.00000 -0.53923 27 3PX 0.43562 0.19715 -0.42040 0.03293 -0.29239 28 3PY -0.19715 0.19715 0.18169 -0.38055 -0.29239 29 3PZ 0.19715 0.43562 -0.23872 -0.34762 0.29239 30 4 H 1S 0.06182 0.06182 0.00000 0.00000 0.09268 31 2S -0.15356 -0.15356 0.00000 0.00000 -0.53923 32 3PX 0.43562 -0.19715 -0.42040 0.03293 -0.29239 33 3PY 0.19715 0.19715 -0.18169 0.38055 0.29239 34 3PZ -0.19715 0.43562 0.23872 0.34762 -0.29239 35 5 H 1S -0.06182 0.06182 0.00000 0.00000 0.09268 36 2S 0.15356 -0.15356 0.00000 0.00000 -0.53923 37 3PX 0.43562 0.19715 0.42040 -0.03293 0.29239 38 3PY 0.19715 -0.19715 0.18169 -0.38055 -0.29239 39 3PZ 0.19715 0.43562 0.23872 0.34762 -0.29239 36 37 38 39 (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 2.76517 2.76517 2.76517 3.04504 1 1 Si 1S 0.00000 0.00000 0.00000 0.15005 2 2S 0.00000 0.00000 0.00000 -0.52550 3 2PX -0.14259 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.14259 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.14259 0.00000 6 3S 0.00000 0.00000 0.00000 7.88759 7 3PX 0.80395 0.00000 0.00000 0.00000 8 3PY 0.00000 0.80395 0.00000 0.00000 9 3PZ 0.00000 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0.01479 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 0.03215 0.02926 0.02926 0.02926 0.00913 31 2S 0.05009 0.04269 0.04269 0.04269 0.01479 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 0.03215 0.02926 0.02926 0.02926 0.00913 36 2S 0.05009 0.04269 0.04269 0.04269 0.01479 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 0.21204 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 0.23461 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 0.21204 26 2S -0.01053 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 -0.01053 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 -0.01053 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 0.23461 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 0.21204 31 2S -0.01053 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 -0.01053 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 0.23461 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 0.21204 36 2S -0.01053 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 0.23461 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 0.64087 8 3PY 0.64087 9 3PZ 0.64087 10 4S 0.23900 11 4PX 0.13764 12 4PY 0.13764 13 4PZ 0.13764 14 5XX -0.02325 15 5YY -0.02325 16 5ZZ -0.02325 17 5XY 0.04279 18 5XZ 0.04279 19 5YZ 0.04279 20 2 H 1S 0.50966 21 2S 0.56873 22 3PX 0.00188 23 3PY 0.00188 24 3PZ 0.00188 25 3 H 1S 0.50966 26 2S 0.56873 27 3PX 0.00188 28 3PY 0.00188 29 3PZ 0.00188 30 4 H 1S 0.50966 31 2S 0.56873 32 3PX 0.00188 33 3PY 0.00188 34 3PZ 0.00188 35 5 H 1S 0.50966 36 2S 0.56873 37 3PX 0.00188 38 3PY 0.00188 39 3PZ 0.00188 Condensed to atoms (all electrons): 1 2 3 4 5 1 Si 12.109500 0.388591 0.388591 0.388591 0.388591 2 H 0.388591 0.737809 -0.014122 -0.014122 -0.014122 3 H 0.388591 -0.014122 0.737809 -0.014122 -0.014122 4 H 0.388591 -0.014122 -0.014122 0.737809 -0.014122 5 H 0.388591 -0.014122 -0.014122 -0.014122 0.737809 Mulliken charges: 1 1 Si 0.336136 2 H -0.084034 3 H -0.084034 4 H -0.084034 5 H -0.084034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 APT charges: 1 1 Si 0.989983 2 H -0.247496 3 H -0.247496 4 H -0.247496 5 H -0.247496 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Si 0.000000 Electronic spatial extent (au): = 67.9563 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= -16.3460 YY= -16.3460 ZZ= -16.3460 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= -40.7185 YYYY= -40.7185 ZZZZ= -40.7185 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3940 XXZZ= -13.3940 YYZZ= -13.3940 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.126557971096D+01 E-N=-7.363918394128D+02 KE= 2.908034112914D+02 Symmetry A KE= 2.128016958818D+02 Symmetry B1 KE= 2.600057180319D+01 Symmetry B2 KE= 2.600057180319D+01 Symmetry B3 KE= 2.600057180319D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -66.125987 92.107458 2 (A1)--O -5.280578 13.113563 3 (T2)--O -3.638604 12.146410 4 (T2)--O -3.638604 12.146410 5 (T2)--O -3.638604 12.146410 6 (A1)--O -0.547249 1.179826 7 (T2)--O -0.351832 0.853876 8 (T2)--O -0.351832 0.853876 9 (T2)--O -0.351832 0.853876 10 (T2)--V 0.050522 0.583247 11 (T2)--V 0.050522 0.583247 12 (T2)--V 0.050522 0.583247 13 (A1)--V 0.122813 1.742248 14 (A1)--V 0.220509 0.580687 15 (T2)--V 0.233940 1.592045 16 (T2)--V 0.233940 1.592045 17 (T2)--V 0.233940 1.592045 18 (E)--V 0.555901 1.530220 19 (E)--V 0.555901 1.530220 20 (T2)--V 0.659016 1.490551 21 (T2)--V 0.659016 1.490551 22 (T2)--V 0.659016 1.490551 23 (A1)--V 0.974064 2.239744 24 (T2)--V 1.128217 2.544921 25 (T2)--V 1.128217 2.544921 26 (T2)--V 1.128217 2.544921 27 (T1)--V 1.977508 2.751415 28 (T1)--V 1.977508 2.751415 29 (T1)--V 1.977508 2.751415 30 (T2)--V 2.175698 2.975951 31 (T2)--V 2.175698 2.975951 32 (T2)--V 2.175698 2.975951 33 (E)--V 2.231874 3.048545 34 (E)--V 2.231874 3.048545 35 (A1)--V 2.427816 4.147905 36 (T2)--V 2.765169 3.905156 37 (T2)--V 2.765169 3.905156 38 (T2)--V 2.765169 3.905156 39 (A1)--V 3.045041 7.893585 Total kinetic energy from orbitals= 2.908034112914D+02 Exact polarizability: 22.801 0.000 22.801 0.000 0.000 22.801 Approx polarizability: 29.672 0.000 29.672 0.000 0.000 29.672 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 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 -65.46400 2 Si 1 S Cor( 2S) 1.99926 -5.81429 3 Si 1 S Val( 3S) 1.07735 -0.25844 4 Si 1 S Ryd( 4S) 0.00000 0.24261 5 Si 1 S Ryd( 5S) 0.00000 2.95265 6 Si 1 px Cor( 2p) 1.99994 -3.63239 7 Si 1 px Val( 3p) 0.75344 -0.01449 8 Si 1 px Ryd( 4p) 0.00000 0.20088 9 Si 1 py Cor( 2p) 1.99994 -3.63239 10 Si 1 py Val( 3p) 0.75344 -0.01449 11 Si 1 py Ryd( 4p) 0.00000 0.20088 12 Si 1 pz Cor( 2p) 1.99994 -3.63239 13 Si 1 pz Val( 3p) 0.75344 -0.01449 14 Si 1 pz Ryd( 4p) 0.00000 0.20088 15 Si 1 dxy Ryd( 3d) 0.01131 0.80638 16 Si 1 dxz Ryd( 3d) 0.01131 0.80638 17 Si 1 dyz Ryd( 3d) 0.01131 0.80638 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) 1.15661 -0.14570 21 H 2 S Ryd( 2S) 0.00037 0.86675 22 H 2 px Ryd( 2p) 0.00012 2.30211 23 H 2 py Ryd( 2p) 0.00012 2.30211 24 H 2 pz Ryd( 2p) 0.00012 2.30211 25 H 3 S Val( 1S) 1.15661 -0.14570 26 H 3 S Ryd( 2S) 0.00037 0.86675 27 H 3 px Ryd( 2p) 0.00012 2.30211 28 H 3 py Ryd( 2p) 0.00012 2.30211 29 H 3 pz Ryd( 2p) 0.00012 2.30211 30 H 4 S Val( 1S) 1.15661 -0.14570 31 H 4 S Ryd( 2S) 0.00037 0.86675 32 H 4 px Ryd( 2p) 0.00012 2.30211 33 H 4 py Ryd( 2p) 0.00012 2.30211 34 H 4 pz Ryd( 2p) 0.00012 2.30211 35 H 5 S Val( 1S) 1.15661 -0.14570 36 H 5 S Ryd( 2S) 0.00037 0.86675 37 H 5 px Ryd( 2p) 0.00012 2.30211 38 H 5 py Ryd( 2p) 0.00012 2.30211 39 H 5 pz Ryd( 2p) 0.00012 2.30211 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 0.62933 9.99907 3.33767 0.03394 13.37067 H 2 -0.15733 0.00000 1.15661 0.00072 1.15733 H 3 -0.15733 0.00000 1.15661 0.00072 1.15733 H 4 -0.15733 0.00000 1.15661 0.00072 1.15733 H 5 -0.15733 0.00000 1.15661 0.00072 1.15733 ======================================================================= * 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 17.96103 0.03897 5 4 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99907 ( 99.991% of 10) Valence Lewis 7.96196 ( 99.525% of 8) ================== ============================ Total Lewis 17.96103 ( 99.784% of 18) ----------------------------------------------------- Valence non-Lewis 0.03710 ( 0.206% of 18) Rydberg non-Lewis 0.00187 ( 0.010% of 18) ================== ============================ Total non-Lewis 0.03897 ( 0.216% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99049) 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 0.0015 -0.0091 -0.0091 -0.0091 2. (1.99049) 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 0.0015 0.0091 0.0091 -0.0091 3. (1.99049) 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 0.0015 0.0091 -0.0091 0.0091 4. (1.99049) 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 0.0015 -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%)d66.66( 98.52%) 16. (0.00001) RY*( 7)Si 1 s( 0.00%)p 1.00( 1.48%)d66.66( 98.52%) 17. (0.00001) RY*( 8)Si 1 s( 0.00%)p 1.00( 1.48%)d66.66( 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%)p45.70( 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%)p45.70( 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%)p45.70( 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%)p45.70( 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 0.0015 -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 0.0015 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 0.0015 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 0.0015 -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 1.99049 -0.43317 37(g),38(g),39(g) 2. BD ( 1)Si 1 - H 3 1.99049 -0.43317 36(g),38(g),39(g) 3. BD ( 1)Si 1 - H 4 1.99049 -0.43317 36(g),37(g),39(g) 4. BD ( 1)Si 1 - H 5 1.99049 -0.43317 36(g),37(g),38(g) 5. CR ( 1)Si 1 2.00000 -65.46400 6. CR ( 2)Si 1 1.99926 -5.81403 20(v),24(v),28(v),32(v) 36(g),37(g),38(g),39(g) 7. CR ( 3)Si 1 1.99994 -3.63240 8. CR ( 4)Si 1 1.99994 -3.63240 9. CR ( 5)Si 1 1.99994 -3.63240 10. RY*( 1)Si 1 0.00000 0.24261 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 0.77974 16. RY*( 7)Si 1 0.00001 0.77974 17. RY*( 8)Si 1 0.00001 0.77974 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 0.98668 21. RY*( 2) H 2 0.00002 2.26874 22. RY*( 3) H 2 0.00002 2.26143 23. RY*( 4) H 2 0.00002 2.25475 24. RY*( 1) H 3 0.00040 0.98668 25. RY*( 2) H 3 0.00002 2.26874 26. RY*( 3) H 3 0.00002 2.26143 27. RY*( 4) H 3 0.00002 2.25475 28. RY*( 1) H 4 0.00040 0.98668 29. RY*( 2) H 4 0.00002 2.26874 30. RY*( 3) H 4 0.00002 2.26143 31. RY*( 4) H 4 0.00002 2.25475 32. RY*( 1) H 5 0.00040 0.98668 33. RY*( 2) H 5 0.00002 2.26874 34. RY*( 3) H 5 0.00002 2.26143 35. RY*( 4) H 5 0.00002 2.25475 36. BD*( 1)Si 1 - H 2 0.00927 0.23339 37. BD*( 1)Si 1 - H 3 0.00927 0.23339 38. BD*( 1)Si 1 - H 4 0.00927 0.23339 39. BD*( 1)Si 1 - H 5 0.00927 0.23339 ------------------------------- Total Lewis 17.96103 ( 99.7835%) Valence non-Lewis 0.03710 ( 0.2061%) 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 --- -0.0062 -0.0049 -0.0042 28.4257 28.4257 28.4257 Low frequencies --- 919.3212 919.3212 919.3212 Diagonal vibrational polarizability: 5.0944811 5.0944811 5.0944811 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 -- 919.3212 919.3212 919.3212 Red. masses -- 1.0954 1.0954 1.0954 Frc consts -- 0.5454 0.5454 0.5454 IR Inten -- 136.1455 136.1455 136.1455 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.04 0.04 -0.03 -0.04 0.04 0.05 -0.02 0.02 2 1 0.31 -0.13 -0.13 0.18 0.28 -0.48 -0.35 0.39 -0.01 3 1 0.00 -0.43 -0.43 -0.09 0.01 -0.01 -0.49 0.25 -0.25 4 1 0.00 -0.43 -0.43 0.45 0.21 -0.21 -0.21 -0.13 0.13 5 1 -0.30 -0.13 -0.12 0.18 0.48 -0.28 -0.35 0.01 -0.39 4 5 6 E E A1 Frequencies -- 978.8454 978.8454 2243.9276 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 0.5689 0.5689 2.9899 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 -0.02 -0.35 0.36 0.41 -0.22 -0.19 -0.29 -0.29 -0.29 3 1 0.02 0.35 0.36 -0.41 0.22 -0.19 0.29 0.29 -0.29 4 1 0.02 -0.35 -0.36 -0.41 -0.22 0.19 0.29 -0.29 0.29 5 1 -0.02 0.35 -0.36 0.41 0.22 0.19 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 2254.4219 2254.4219 2254.4219 Red. masses -- 1.0514 1.0514 1.0514 Frc consts -- 3.1485 3.1485 3.1485 IR Inten -- 143.4105 143.4105 143.4105 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 0.41 0.40 0.40 -0.02 -0.03 -0.01 0.29 0.30 0.30 3 1 0.00 -0.01 -0.01 0.41 0.40 -0.40 0.29 0.30 -0.31 4 1 -0.01 0.00 -0.02 -0.42 0.41 -0.41 0.27 -0.28 0.28 5 1 -0.42 0.41 0.41 0.00 -0.01 0.01 0.27 -0.29 -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 -- 21.16280 21.16280 21.16280 X -0.10860 0.00000 0.99409 Y 0.99409 0.00000 0.10860 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 4.09274 4.09274 4.09274 Rotational constants (GHZ): 85.27894 85.27894 85.27894 Zero-point vibrational energy 82080.9 (Joules/Mol) 19.61780 (Kcal/Mol) Vibrational temperatures: 1322.70 1322.70 1322.70 1408.34 1408.34 (Kelvin) 3228.51 3243.61 3243.61 3243.61 Zero-point correction= 0.031263 (Hartree/Particle) Thermal correction to Energy= 0.034327 Thermal correction to Enthalpy= 0.035271 Thermal correction to Gibbs Free Energy= 0.012047 Sum of electronic and zero-point Energies= -291.856765 Sum of electronic and thermal Energies= -291.853701 Sum of electronic and thermal Enthalpies= -291.852757 Sum of electronic and thermal Free Energies= -291.875981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.540 8.204 48.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.322 Rotational 0.889 2.981 11.963 Vibrational 19.763 2.242 0.593 Q Log10(Q) Ln(Q) Total Bot 0.287572D-05 -5.541254 -12.759208 Total V=0 0.689720D+09 8.838673 20.351797 Vib (Bot) 0.439920D-14 -14.356626 -33.057354 Vib (V=0) 0.105512D+01 0.023301 0.053651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.711783D+07 6.852348 15.778114 Rotational 0.918385D+02 1.963025 4.520032 ***** 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 -0.000011623 0.000032875 0.000000000 3 1 -0.000011623 -0.000016438 -0.000028471 4 1 -0.000011623 -0.000016438 0.000028471 5 1 0.000034870 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034870 RMS 0.000018007 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034870 RMS 0.000018639 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 0.18710 R2 0.00165 0.18710 R3 0.00165 0.00165 0.18710 R4 0.00165 0.00165 0.00165 0.18710 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 0.00441 -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 0.02916 A3 -0.01714 0.05693 A4 0.00022 0.01521 0.02916 A5 0.01521 -0.02592 -0.01714 0.05693 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 0.09888 Eigenvalues --- 0.18585 0.18585 0.18597 0.19204 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.56D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80614 -0.00003 0.00000 -0.00018 -0.00018 2.80596 R2 2.80614 -0.00003 0.00000 -0.00018 -0.00018 2.80596 R3 2.80614 -0.00003 0.00000 -0.00018 -0.00018 2.80596 R4 2.80614 -0.00003 0.00000 -0.00018 -0.00018 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 0.000035 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.266278D-08 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-121|Freq|RB3LYP|6-31G(d,p)|H4Si1|BR516|23-F eb-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|Si,1.3250600917,-1.583369145,-1. 2002501994|H,1.8200251365,-2.983396022,-1.2002501348|H,1.8200507063,-0 .8833647163,0.0122034051|H,1.8200507785,-0.8833648028,-2.4127038245|H, -0.1598862547,-1.5833510389,-1.2002502436||Version=EM64W-G09RevD.01|St ate=1-A1|HF=-291.8880276|RMSD=2.044e-010|RMSF=1.801e-005|ZeroPoint=0.0 312629|Thermal=0.0343268|Dipole=0.,0.,0.|DipoleDeriv=0.9899828,0.,0.,0 .,0.9899828,0.,0.,0.,0.9899828,-0.2255336,0.0310571,0.,0.0310571,-0.30 23999,0.,0.,0.,-0.2145536,-0.2255347,-0.0155292,-0.0268975,-0.0155292, -0.2365146,-0.0380379,-0.0268975,-0.0380379,-0.2804378,-0.2255347,-0.0 155292,0.0268976,-0.0155292,-0.2365146,0.0380379,0.0268976,0.0380379,- 0.2804378,-0.3133798,0.0000012,0.,0.0000012,-0.2145536,0.,0.,0.,-0.214 5536|Polar=22.8011923,0.,22.8011923,0.,0.,22.8011923|PG=TD [O(Si1),4C3 (H1)]|NImag=0||0.30569188,0.,0.30569188,0.,0.,0.30569188,-0.04264476,0 .04776651,0.,0.03878809,0.04776651,-0.16086675,0.,-0.05243477,0.168563 99,0.,0.,-0.02575740,0.,0.,0.02025032,-0.04264650,-0.02388418,-0.04136 897,0.00348619,0.00201175,0.00364819,0.03879000,-0.02388418,-0.0595338 7,-0.05850306,-0.00416556,-0.00470254,-0.01065080,0.02621840,0.0573277 8,-0.04136897,-0.05850306,-0.12708854,0.00008184,-0.00056326,0.0017718 5,0.04541199,0.06422060,0.13148461,-0.04264651,-0.02388418,0.04136898, 0.00348619,0.00201175,-0.00364819,0.00348627,0.00215363,-0.00356653,0. 03879001,-0.02388418,-0.05953386,0.05850305,-0.00416556,-0.00470254,0. 01065080,0.00215363,0.00500900,-0.00504371,0.02621840,0.05732777,0.041 36898,0.05850305,-0.12708854,-0.00008184,0.00056326,0.00177185,0.00356 653,0.00504371,-0.00793977,-0.04541200,-0.06422059,0.13148461,-0.17775 410,0.00000185,0.,-0.00311572,0.00064476,0.,-0.00311597,-0.00032229,-0 .00055833,-0.00311597,-0.00032229,0.00055833,0.18710176,0.00000185,-0. 02575740,0.,0.01299937,0.00170784,0.,-0.00649960,0.00189962,-0.0001105 8,-0.00649960,0.00189962,0.00011058,-0.00000203,0.02025032,0.,0.,-0.02 575740,0.,0.,0.00196338,-0.01125774,-0.00011045,0.00177185,0.01125774, 0.00011045,0.00177185,0.,0.,0.02025032||0.,0.,0.,0.00001162,-0.0000328 8,0.,0.00001162,0.00001644,0.00002847,0.00001162,0.00001644,-0.0000284 7,-0.00003487,0.,0.|||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 23 11:27:18 2017.