Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6976. 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 22-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jw4116\Desktop\New folder\justin_wilson_bh3_sym_freq.c hk Default route: MaxDisk=10GB --------------------------------------------------- # freq b3lyp/6-31+g(d,p) geom=connectivity pop=full --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- BH3 optimisation freq --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19476 0. H 1.03469 -0.59738 0. H -1.03469 -0.59738 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194761 0.000000 3 1 0 1.034693 -0.597380 0.000000 4 1 0 -1.034693 -0.597380 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194761 0.000000 3 H 1.194761 2.069386 0.000000 4 H 1.194761 2.069386 2.069386 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194761 0.000000 3 1 0 1.034693 -0.597380 0.000000 4 1 0 -1.034693 -0.597380 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.1957219 234.1957219 117.0978609 Standard basis: 6-31+G(d,p) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4108732848 Hartrees. NAtoms= 4 NActive= 4 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= 34 RedAO= T EigKep= 4.22D-02 NBF= 17 2 9 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 9 6 ExpMin= 3.15D-02 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=1062474. 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) = -26.6172187912 A.U. after 7 cycles NFock= 7 Conv=0.63D-09 -V/T= 2.0121 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 34 NOA= 4 NOB= 4 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1039741. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.33D-15 1.11D-08 XBig12= 9.68D+00 2.19D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.33D-15 1.11D-08 XBig12= 1.66D-01 2.43D-01. 9 vectors produced by pass 2 Test12= 1.33D-15 1.11D-08 XBig12= 1.92D-04 8.01D-03. 9 vectors produced by pass 3 Test12= 1.33D-15 1.11D-08 XBig12= 3.11D-06 8.46D-04. 8 vectors produced by pass 4 Test12= 1.33D-15 1.11D-08 XBig12= 1.30D-09 2.25D-05. 3 vectors produced by pass 5 Test12= 1.33D-15 1.11D-08 XBig12= 3.17D-13 2.14D-07. InvSVY: IOpt=1 It= 1 EMax= 1.38D-16 Solved reduced A of dimension 47 with 9 vectors. Isotropic polarizability for W= 0.000000 14.51 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') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77721 -0.51731 -0.35589 -0.35589 Alpha virt. eigenvalues -- -0.08005 0.02065 0.04274 0.04274 0.06970 Alpha virt. eigenvalues -- 0.17492 0.17492 0.18721 0.46987 0.46987 Alpha virt. eigenvalues -- 0.52311 0.61235 0.90985 0.90985 0.92582 Alpha virt. eigenvalues -- 1.16544 1.16544 1.58240 1.63672 1.63672 Alpha virt. eigenvalues -- 2.00095 2.21171 2.38471 2.38471 2.54378 Alpha virt. eigenvalues -- 2.54378 3.00409 3.23540 3.23540 3.49087 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77721 -0.51731 -0.35589 -0.35589 -0.08005 1 1 B 1S 0.99277 -0.19849 0.00000 0.00000 0.00000 2 2S 0.05530 0.33774 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.41365 0.00000 4 2PY 0.00000 0.00000 0.41365 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46262 6 3S -0.01823 0.27164 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.11136 0.00000 8 3PY 0.00000 0.00000 0.11136 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.46140 10 4S 0.00246 0.02069 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.04061 0.00000 12 4PY 0.00000 0.00000 0.04061 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.29584 14 5XX -0.00946 0.01002 -0.02239 0.00000 0.00000 15 5YY -0.00946 0.01002 0.02239 0.00000 0.00000 16 5ZZ -0.00998 -0.01295 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.02585 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 -0.00049 0.16337 0.28235 0.00000 0.00000 21 2S 0.00223 0.10763 0.28418 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00604 0.00000 23 3PY -0.00020 -0.00996 -0.00838 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01441 25 3 H 1S -0.00049 0.16337 -0.14117 0.24452 0.00000 26 2S 0.00223 0.10763 -0.14209 0.24610 0.00000 27 3PX -0.00017 -0.00862 0.00624 -0.00477 0.00000 28 3PY 0.00010 0.00498 0.00243 0.00624 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.01441 30 4 H 1S -0.00049 0.16337 -0.14117 -0.24452 0.00000 31 2S 0.00223 0.10763 -0.14209 -0.24610 0.00000 32 3PX 0.00017 0.00862 -0.00624 -0.00477 0.00000 33 3PY 0.00010 0.00498 0.00243 -0.00624 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.01441 6 7 8 9 10 (A1')--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 0.02065 0.04274 0.04274 0.06970 0.17492 1 1 B 1S 0.09179 0.00000 0.00000 0.00000 0.00000 2 2S -0.11200 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.15620 0.00000 0.31445 4 2PY 0.00000 -0.15620 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.29588 0.00000 6 3S -0.80764 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.17276 0.00000 1.83934 8 3PY 0.00000 -0.17276 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50887 0.00000 10 4S 1.38436 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 1.12458 0.00000 0.02042 12 4PY 0.00000 1.12458 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 1.10617 0.00000 14 5XX 0.00183 0.01206 0.00000 0.00000 0.00000 15 5YY 0.00183 -0.01206 0.00000 0.00000 0.00000 16 5ZZ 0.01319 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.01392 0.00000 0.03466 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 -0.01659 -0.05813 0.00000 0.00000 0.00000 21 2S -0.00348 -0.13205 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00263 0.00000 0.02381 23 3PY 0.00907 0.00811 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00481 0.00000 25 3 H 1S -0.01659 0.02907 -0.05034 0.00000 -0.09932 26 2S -0.00348 0.06603 -0.11436 0.00000 -1.65463 27 3PX 0.00786 -0.00237 0.00674 0.00000 0.00326 28 3PY -0.00454 0.00400 -0.00237 0.00000 0.01186 29 3PZ 0.00000 0.00000 0.00000 -0.00481 0.00000 30 4 H 1S -0.01659 0.02907 0.05034 0.00000 0.09932 31 2S -0.00348 0.06603 0.11436 0.00000 1.65463 32 3PX -0.00786 0.00237 0.00674 0.00000 0.00326 33 3PY -0.00454 0.00400 0.00237 0.00000 -0.01186 34 3PZ 0.00000 0.00000 0.00000 -0.00481 0.00000 11 12 13 14 15 (E')--V (A1')--V (E')--V (E')--V (A2")--V Eigenvalues -- 0.17492 0.18721 0.46987 0.46987 0.52311 1 1 B 1S 0.00000 -0.14664 0.00000 0.00000 0.00000 2 2S 0.00000 0.09003 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -1.06744 0.00000 4 2PY -0.31445 0.00000 -1.06744 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -1.20711 6 3S 0.00000 2.65224 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.64606 0.00000 8 3PY -1.83934 0.00000 1.64606 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.43661 10 4S 0.00000 0.52590 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.58573 0.00000 12 4PY -0.02042 0.00000 -0.58573 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.53763 14 5XX -0.03001 -0.00757 0.02615 0.00000 0.00000 15 5YY 0.03001 -0.00757 -0.02615 0.00000 0.00000 16 5ZZ 0.00000 0.03751 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.03020 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 0.11469 -0.12476 -0.16048 0.00000 0.00000 21 2S 1.91060 -1.36175 -0.12620 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00541 0.00000 23 3PY 0.00358 -0.00509 0.04979 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00974 25 3 H 1S -0.05734 -0.12476 0.08024 -0.13898 0.00000 26 2S -0.95530 -1.36175 0.06310 -0.10929 0.00000 27 3PX -0.01186 -0.00441 -0.01921 0.03869 0.00000 28 3PY -0.01696 0.00255 0.01651 -0.01921 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00974 30 4 H 1S -0.05734 -0.12476 0.08024 0.13898 0.00000 31 2S -0.95530 -1.36175 0.06310 0.10929 0.00000 32 3PX 0.01186 0.00441 0.01921 0.03869 0.00000 33 3PY -0.01696 0.00255 0.01651 0.01921 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00974 16 17 18 19 20 (A1')--V (E')--V (E')--V (A1')--V (E")--V Eigenvalues -- 0.61235 0.90985 0.90985 0.92582 1.16544 1 1 B 1S -0.03571 0.00000 0.00000 0.05734 0.00000 2 2S -1.88157 0.00000 0.00000 -1.10021 0.00000 3 2PX 0.00000 0.00000 0.50093 0.00000 0.00000 4 2PY 0.00000 0.50093 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 3.12192 0.00000 0.00000 2.94839 0.00000 7 3PX 0.00000 0.00000 -1.29947 0.00000 0.00000 8 3PY 0.00000 -1.29947 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.84103 0.00000 0.00000 0.30519 0.00000 11 4PX 0.00000 0.00000 -0.16746 0.00000 0.00000 12 4PY 0.00000 -0.16746 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.13098 0.38576 0.00000 0.18152 0.00000 15 5YY -0.13098 -0.38576 0.00000 0.18152 0.00000 16 5ZZ 0.04229 0.00000 0.00000 -0.29129 0.00000 17 5XY 0.00000 0.00000 0.44544 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.86952 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.20397 -0.85198 0.00000 0.64940 0.00000 21 2S -0.16947 1.89428 0.00000 -1.46546 0.00000 22 3PX 0.00000 0.00000 0.05390 0.00000 0.00000 23 3PY 0.00861 -0.06803 0.00000 0.04745 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.20397 0.42599 -0.73784 0.64940 0.00000 26 2S -0.16947 -0.94714 1.64049 -1.46546 0.00000 27 3PX 0.00746 0.05280 -0.03755 0.04109 0.00000 28 3PY -0.00431 0.02342 0.05280 -0.02373 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.19736 30 4 H 1S -0.20397 0.42599 0.73784 0.64940 0.00000 31 2S -0.16947 -0.94714 -1.64049 -1.46546 0.00000 32 3PX -0.00746 -0.05280 -0.03755 -0.04109 0.00000 33 3PY -0.00431 0.02342 -0.05280 -0.02373 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 -0.19736 21 22 23 24 25 (E")--V (A1')--V (E')--V (E')--V (A2')--V Eigenvalues -- 1.16544 1.58240 1.63672 1.63672 2.00095 1 1 B 1S 0.00000 0.07191 0.00000 0.00000 0.00000 2 2S 0.00000 0.09435 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.14029 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.14029 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.66021 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.50402 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.50402 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.17761 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.16617 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.16617 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.42991 0.00000 0.69298 0.00000 15 5YY 0.00000 -0.42991 0.00000 -0.69298 0.00000 16 5ZZ 0.00000 1.07515 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.80018 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.86952 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.45058 0.00000 0.78691 0.00000 21 2S 0.00000 -0.07741 0.00000 -0.18267 0.00000 22 3PX 0.00000 0.00000 0.28664 0.00000 0.57796 23 3PY 0.00000 0.07149 0.00000 0.14780 0.00000 24 3PZ 0.22789 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00000 0.45058 0.68148 -0.39345 0.00000 26 2S 0.00000 -0.07741 -0.15820 0.09133 0.00000 27 3PX 0.00000 0.06191 0.18251 0.06012 -0.28898 28 3PY 0.00000 -0.03574 0.06012 0.25193 -0.50052 29 3PZ -0.11395 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00000 0.45058 -0.68148 -0.39345 0.00000 31 2S 0.00000 -0.07741 0.15820 0.09133 0.00000 32 3PX 0.00000 -0.06191 0.18251 -0.06012 -0.28898 33 3PY 0.00000 -0.03574 -0.06012 0.25193 0.50052 34 3PZ -0.11395 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (A2")--V (E")--V (E")--V (E')--V (E')--V Eigenvalues -- 2.21171 2.38471 2.38471 2.54378 2.54378 1 1 B 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 -0.29960 4 2PY 0.00000 0.00000 0.00000 -0.29960 0.00000 5 2PZ -0.14433 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 -0.46067 8 3PY 0.00000 0.00000 0.00000 -0.46067 0.00000 9 3PZ -0.26056 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 -0.02767 12 4PY 0.00000 0.00000 0.00000 -0.02767 0.00000 13 4PZ 0.06979 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 -0.34737 0.00000 15 5YY 0.00000 0.00000 0.00000 0.34737 0.00000 16 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 -0.40111 18 5XZ 0.00000 -0.61362 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.61362 0.00000 0.00000 20 2 H 1S 0.00000 0.00000 0.00000 -0.15545 0.00000 21 2S 0.00000 0.00000 0.00000 0.60170 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00000 0.80581 23 3PY 0.00000 0.00000 0.00000 -0.34044 0.00000 24 3PZ 0.60546 0.00000 0.83863 0.00000 0.00000 25 3 H 1S 0.00000 0.00000 0.00000 0.07772 -0.13462 26 2S 0.00000 0.00000 0.00000 -0.30085 0.52109 27 3PX 0.00000 0.00000 0.00000 0.49634 -0.05388 28 3PY 0.00000 0.00000 0.00000 0.51925 0.49634 29 3PZ 0.60546 0.72627 -0.41931 0.00000 0.00000 30 4 H 1S 0.00000 0.00000 0.00000 0.07772 0.13462 31 2S 0.00000 0.00000 0.00000 -0.30085 -0.52109 32 3PX 0.00000 0.00000 0.00000 -0.49634 -0.05388 33 3PY 0.00000 0.00000 0.00000 0.51925 -0.49634 34 3PZ 0.60546 -0.72627 -0.41931 0.00000 0.00000 31 32 33 34 (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 3.00409 3.23540 3.23540 3.49087 1 1 B 1S -0.15211 0.00000 0.00000 -0.45720 2 2S 1.41302 0.00000 0.00000 3.92495 3 2PX 0.00000 -0.97541 0.00000 0.00000 4 2PY 0.00000 0.00000 0.97541 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 6 3S 0.81688 0.00000 0.00000 0.78045 7 3PX 0.00000 -0.16646 0.00000 0.00000 8 3PY 0.00000 0.00000 0.16646 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.11646 0.00000 0.00000 -0.17519 11 4PX 0.00000 -0.02877 0.00000 0.00000 12 4PY 0.00000 0.00000 0.02877 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 14 5XX 0.03636 0.00000 -0.93449 -2.37203 15 5YY 0.03636 0.00000 0.93449 -2.37203 16 5ZZ -0.86946 0.00000 0.00000 -1.87187 17 5XY 0.00000 1.07905 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.20995 0.00000 -0.64718 0.29284 21 2S -0.50965 0.00000 -0.40387 -0.07908 22 3PX 0.00000 -0.30173 0.00000 0.00000 23 3PY 0.72823 0.00000 1.07779 -0.34302 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.20995 0.56047 0.32359 0.29284 26 2S -0.50965 0.34976 0.20193 -0.07908 27 3PX 0.63067 -0.88378 -0.33604 -0.29706 28 3PY -0.36412 0.33604 0.49575 0.17151 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.20995 -0.56047 0.32359 0.29284 31 2S -0.50965 -0.34976 0.20193 -0.07908 32 3PX -0.63067 -0.88378 0.33604 0.29706 33 3PY -0.36412 -0.33604 0.49575 0.17151 34 3PZ 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.04999 2 2S -0.02427 0.23426 3 2PX 0.00000 0.00000 0.34222 4 2PY 0.00000 0.00000 0.00000 0.34222 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14403 0.18147 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09213 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09213 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00334 0.01425 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.03360 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.03360 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.02276 0.00573 0.00000 -0.01852 0.00000 15 5YY -0.02276 0.00573 0.00000 0.01852 0.00000 16 5ZZ -0.01468 -0.00985 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.02139 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 -0.06582 0.11030 0.00000 0.23359 0.00000 21 2S -0.03830 0.07295 0.00000 0.23510 0.00000 22 3PX 0.00000 0.00000 0.00499 0.00000 0.00000 23 3PY 0.00356 -0.00675 0.00000 -0.00693 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.06582 0.11030 0.20229 -0.11679 0.00000 26 2S -0.03830 0.07295 0.20360 -0.11755 0.00000 27 3PX 0.00308 -0.00584 -0.00395 0.00516 0.00000 28 3PY -0.00178 0.00337 0.00516 0.00201 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.06582 0.11030 -0.20229 -0.11679 0.00000 31 2S -0.03830 0.07295 -0.20360 -0.11755 0.00000 32 3PX -0.00308 0.00584 -0.00395 -0.00516 0.00000 33 3PY -0.00178 0.00337 -0.00516 0.00201 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.14824 7 3PX 0.00000 0.02480 8 3PY 0.00000 0.00000 0.02480 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.01115 0.00000 0.00000 0.00000 0.00087 11 4PX 0.00000 0.00905 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00905 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00579 0.00000 -0.00499 0.00000 0.00037 15 5YY 0.00579 0.00000 0.00499 0.00000 0.00037 16 5ZZ -0.00667 0.00000 0.00000 0.00000 -0.00058 17 5XY 0.00000 -0.00576 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 0.08877 0.00000 0.06288 0.00000 0.00676 21 2S 0.05839 0.00000 0.06329 0.00000 0.00447 22 3PX 0.00000 0.00134 0.00000 0.00000 0.00000 23 3PY -0.00540 0.00000 -0.00187 0.00000 -0.00041 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.08877 0.05446 -0.03144 0.00000 0.00676 26 2S 0.05839 0.05481 -0.03164 0.00000 0.00447 27 3PX -0.00468 -0.00106 0.00139 0.00000 -0.00036 28 3PY 0.00270 0.00139 0.00054 0.00000 0.00021 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.08877 -0.05446 -0.03144 0.00000 0.00676 31 2S 0.05839 -0.05481 -0.03164 0.00000 0.00447 32 3PX 0.00468 -0.00106 -0.00139 0.00000 0.00036 33 3PY 0.00270 -0.00139 0.00054 0.00000 0.00021 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.00330 12 4PY 0.00000 0.00330 13 4PZ 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.00182 0.00000 0.00138 15 5YY 0.00000 0.00182 0.00000 -0.00062 0.00138 16 5ZZ 0.00000 0.00000 0.00000 -0.00007 -0.00007 17 5XY -0.00210 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 0.02293 0.00000 -0.00936 0.01593 21 2S 0.00000 0.02308 0.00000 -0.01061 0.01484 22 3PX 0.00049 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00068 0.00000 0.00018 -0.00057 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.01986 -0.01147 0.00000 0.00961 -0.00304 26 2S 0.01999 -0.01154 0.00000 0.00848 -0.00425 27 3PX -0.00039 0.00051 0.00000 -0.00045 0.00011 28 3PY 0.00051 0.00020 0.00000 -0.00001 0.00021 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.01986 -0.01147 0.00000 0.00961 -0.00304 31 2S -0.01999 -0.01154 0.00000 0.00848 -0.00425 32 3PX -0.00039 -0.00051 0.00000 0.00045 -0.00011 33 3PY -0.00051 0.00020 0.00000 -0.00001 0.00021 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00053 17 5XY 0.00000 0.00134 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00422 0.00000 0.00000 0.00000 0.21282 21 2S -0.00283 0.00000 0.00000 0.00000 0.19564 22 3PX 0.00000 -0.00031 0.00000 0.00000 0.00000 23 3PY 0.00026 0.00000 0.00000 0.00000 -0.00798 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00422 -0.01264 0.00000 0.00000 -0.02634 26 2S -0.00283 -0.01273 0.00000 0.00000 -0.04507 27 3PX 0.00023 0.00025 0.00000 0.00000 0.00071 28 3PY -0.00013 -0.00032 0.00000 0.00000 0.00300 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00422 0.01264 0.00000 0.00000 -0.02634 31 2S -0.00283 0.01273 0.00000 0.00000 -0.04507 32 3PX -0.00023 0.00025 0.00000 0.00000 -0.00071 33 3PY -0.00013 0.00032 0.00000 0.00000 0.00300 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.18469 22 3PX 0.00000 0.00007 23 3PY -0.00691 0.00000 0.00034 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.04507 0.00295 -0.00089 0.00000 0.21282 26 2S -0.05758 0.00297 0.00024 0.00000 0.19564 27 3PX 0.00169 -0.00006 0.00007 0.00000 -0.00691 28 3PY 0.00245 0.00008 -0.00014 0.00000 0.00399 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04507 -0.00295 -0.00089 0.00000 -0.02634 31 2S -0.05758 -0.00297 0.00024 0.00000 -0.04507 32 3PX -0.00169 -0.00006 -0.00007 0.00000 0.00224 33 3PY 0.00245 -0.00008 -0.00014 0.00000 -0.00211 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.18469 27 3PX -0.00598 0.00027 28 3PY 0.00345 -0.00012 0.00014 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.04507 -0.00224 -0.00211 0.00000 0.21282 31 2S -0.05758 -0.00128 -0.00269 0.00000 0.19564 32 3PX 0.00128 -0.00018 0.00000 0.00000 0.00691 33 3PY -0.00269 0.00000 -0.00002 0.00000 0.00399 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.18469 32 3PX 0.00598 0.00027 33 3PY 0.00345 0.00012 0.00014 34 3PZ 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.04999 2 2S -0.00541 0.23426 3 2PX 0.00000 0.00000 0.34222 4 2PY 0.00000 0.00000 0.00000 0.34222 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02862 0.15385 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05745 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05745 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00024 0.00602 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00607 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00607 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.00207 0.00414 0.00000 0.00000 0.00000 15 5YY -0.00207 0.00414 0.00000 0.00000 0.00000 16 5ZZ -0.00134 -0.00712 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 -0.00193 0.03083 0.00000 0.09379 0.00000 21 2S -0.00411 0.03826 0.00000 0.08521 0.00000 22 3PX 0.00000 0.00000 0.00073 0.00000 0.00000 23 3PY -0.00013 0.00165 0.00000 0.00215 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00193 0.03083 0.07034 0.02345 0.00000 26 2S -0.00411 0.03826 0.06391 0.02130 0.00000 27 3PX -0.00010 0.00124 0.00078 0.00102 0.00000 28 3PY -0.00003 0.00041 0.00102 0.00006 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00193 0.03083 0.07034 0.02345 0.00000 31 2S -0.00411 0.03826 0.06391 0.02130 0.00000 32 3PX -0.00010 0.00124 0.00078 0.00102 0.00000 33 3PY -0.00003 0.00041 0.00102 0.00006 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.14824 7 3PX 0.00000 0.02480 8 3PY 0.00000 0.00000 0.02480 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4S 0.00796 0.00000 0.00000 0.00000 0.00087 11 4PX 0.00000 0.00515 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00515 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00365 0.00000 0.00000 0.00000 0.00012 15 5YY 0.00365 0.00000 0.00000 0.00000 0.00012 16 5ZZ -0.00420 0.00000 0.00000 0.00000 -0.00018 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 0.02997 0.00000 0.02891 0.00000 0.00143 21 2S 0.04023 0.00000 0.03925 0.00000 0.00248 22 3PX 0.00000 0.00022 0.00000 0.00000 0.00000 23 3PY 0.00070 0.00000 0.00005 0.00000 0.00001 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.02997 0.02169 0.00723 0.00000 0.00143 26 2S 0.04023 0.02944 0.00981 0.00000 0.00248 27 3PX 0.00053 -0.00002 0.00011 0.00000 0.00001 28 3PY 0.00018 0.00011 0.00006 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.02997 0.02169 0.00723 0.00000 0.00143 31 2S 0.04023 0.02944 0.00981 0.00000 0.00248 32 3PX 0.00053 -0.00002 0.00011 0.00000 0.00001 33 3PY 0.00018 0.00011 0.00006 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4PX 0.00330 12 4PY 0.00000 0.00330 13 4PZ 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 0.00138 15 5YY 0.00000 0.00000 0.00000 -0.00021 0.00138 16 5ZZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 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 0.00372 0.00000 -0.00090 0.00755 21 2S 0.00000 0.00860 0.00000 -0.00373 0.00704 22 3PX 0.00003 0.00000 0.00000 0.00000 0.00000 23 3PY 0.00000 -0.00002 0.00000 -0.00002 0.00023 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00279 0.00093 0.00000 0.00365 -0.00058 26 2S 0.00645 0.00215 0.00000 0.00376 -0.00162 27 3PX -0.00002 0.00000 0.00000 0.00009 -0.00002 28 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00279 0.00093 0.00000 0.00365 -0.00058 31 2S 0.00645 0.00215 0.00000 0.00376 -0.00162 32 3PX -0.00002 0.00000 0.00000 0.00009 -0.00002 33 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00053 17 5XY 0.00000 0.00134 18 5XZ 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00041 0.00000 0.00000 0.00000 0.21282 21 2S -0.00100 0.00000 0.00000 0.00000 0.12879 22 3PX 0.00000 -0.00009 0.00000 0.00000 0.00000 23 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00041 0.00358 0.00000 0.00000 -0.00013 26 2S -0.00100 0.00117 0.00000 0.00000 -0.00400 27 3PX -0.00002 0.00007 0.00000 0.00000 0.00000 28 3PY -0.00001 0.00000 0.00000 0.00000 0.00001 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00041 0.00358 0.00000 0.00000 -0.00013 31 2S -0.00100 0.00117 0.00000 0.00000 -0.00400 32 3PX -0.00002 0.00007 0.00000 0.00000 0.00000 33 3PY -0.00001 0.00000 0.00000 0.00000 0.00001 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.18469 22 3PX 0.00000 0.00007 23 3PY 0.00000 0.00000 0.00034 24 3PZ 0.00000 0.00000 0.00000 0.00000 25 3 H 1S -0.00400 0.00001 0.00000 0.00000 0.21282 26 2S -0.01678 0.00010 -0.00001 0.00000 0.12879 27 3PX -0.00006 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00014 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00400 0.00001 0.00000 0.00000 -0.00013 31 2S -0.01678 0.00010 -0.00001 0.00000 -0.00400 32 3PX -0.00006 0.00000 0.00000 0.00000 0.00001 33 3PY 0.00014 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2S 0.18469 27 3PX 0.00000 0.00027 28 3PY 0.00000 0.00000 0.00014 29 3PZ 0.00000 0.00000 0.00000 0.00000 30 4 H 1S -0.00400 0.00001 0.00000 0.00000 0.21282 31 2S -0.01678 0.00009 0.00000 0.00000 0.12879 32 3PX 0.00009 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 31 32 33 34 31 2S 0.18469 32 3PX 0.00000 0.00027 33 3PY 0.00000 0.00000 0.00014 34 3PZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99172 2 2S 0.60209 3 2PX 0.67857 4 2PY 0.67857 5 2PZ 0.00000 6 3S 0.49724 7 3PX 0.19005 8 3PY 0.19005 9 3PZ 0.00000 10 4S 0.02642 11 4PX 0.03302 12 4PY 0.03302 13 4PZ 0.00000 14 5XX 0.01734 15 5YY 0.01734 16 5ZZ -0.01663 17 5XY 0.01089 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.52635 21 2S 0.48434 22 3PX 0.00117 23 3PY 0.00492 24 3PZ 0.00000 25 3 H 1S 0.52635 26 2S 0.48434 27 3PX 0.00398 28 3PY 0.00211 29 3PZ 0.00000 30 4 H 1S 0.52635 31 2S 0.48434 32 3PX 0.00398 33 3PY 0.00211 34 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.717600 0.410696 0.410696 0.410696 2 H 0.410696 0.655490 -0.024707 -0.024707 3 H 0.410696 -0.024707 0.655490 -0.024707 4 H 0.410696 -0.024707 -0.024707 0.655490 Mulliken charges: 1 1 B 0.050314 2 H -0.016771 3 H -0.016771 4 H -0.016771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.530553 2 H -0.176839 3 H -0.176848 4 H -0.176848 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000018 Electronic spatial extent (au): = 34.6025 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= -9.3955 YY= -9.3955 ZZ= -7.1816 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7380 YY= -0.7380 ZZ= 1.4759 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0437 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0437 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.8062 YYYY= -25.8062 ZZZZ= -7.6876 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.6021 XXZZ= -5.7835 YYZZ= -5.7835 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.410873284833D+00 E-N=-7.534376348414D+01 KE= 2.629930718474D+01 Symmetry A1 KE= 2.485012173802D+01 Symmetry A2 KE= 5.850212868506D-34 Symmetry B1 KE= 1.449185446714D+00 Symmetry B2 KE= 3.770299238529D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.777212 10.798076 2 (A1')--O -0.517308 0.902392 3 (E')--O -0.355886 0.724593 4 (E')--O -0.355886 0.724593 5 (A2")--V -0.080053 0.540920 6 (A1')--V 0.020654 0.237102 7 (E')--V 0.042736 0.155418 8 (E')--V 0.042736 0.155418 9 (A2")--V 0.069697 0.296759 10 (E')--V 0.174921 0.643882 11 (E')--V 0.174921 0.643882 12 (A1')--V 0.187211 0.856332 13 (E')--V 0.469867 1.407735 14 (E')--V 0.469867 1.407735 15 (A2")--V 0.523110 1.621440 16 (A1')--V 0.612350 1.273404 17 (E')--V 0.909852 2.029243 18 (E')--V 0.909852 2.029243 19 (A1')--V 0.925823 2.183523 20 (E")--V 1.165438 1.998177 21 (E")--V 1.165438 1.998177 22 (A1')--V 1.582404 2.571309 23 (E')--V 1.636717 2.685647 24 (E')--V 1.636717 2.685647 25 (A2')--V 2.000952 2.767345 26 (A2")--V 2.211709 2.991077 27 (E")--V 2.384712 3.184044 28 (E")--V 2.384712 3.184044 29 (E')--V 2.543775 3.391875 30 (E')--V 2.543775 3.391875 31 (A1')--V 3.004087 4.401333 32 (E')--V 3.235403 4.538386 33 (E')--V 3.235403 4.538386 34 (A1')--V 3.490871 7.411394 Total kinetic energy from orbitals= 2.629930718474D+01 Exact polarizability: 17.536 0.000 17.536 0.000 0.000 8.454 Approx polarizability: 20.140 0.000 20.140 0.000 0.000 10.834 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 --- -0.1081 -0.0520 -0.0054 101.9995 102.4267 102.4267 Low frequencies --- 1161.0318 1207.5802 1207.5825 Diagonal vibrational polarizability: 0.7847380 0.7846113 1.8639076 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 A2" E' E' Frequencies -- 1161.0318 1207.5802 1207.5825 Red. masses -- 1.2531 1.1074 1.1074 Frc consts -- 0.9952 0.9515 0.9515 IR Inten -- 93.3640 13.7238 13.7275 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 5 6 A1' E' E' Frequencies -- 2564.5196 2690.9685 2690.9699 Red. masses -- 1.0078 1.1270 1.1270 Frc consts -- 3.9052 4.8085 4.8085 IR Inten -- 0.0000 142.9916 142.9758 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.70612 7.70612 15.41225 X -0.14142 0.98995 0.00000 Y 0.98995 0.14142 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.23961 11.23961 5.61980 Rotational constants (GHZ): 234.19572 234.19572 117.09786 Zero-point vibrational energy 68920.8 (Joules/Mol) 16.47246 (Kcal/Mol) Vibrational temperatures: 1670.46 1737.44 1737.44 3689.77 3871.70 (Kelvin) 3871.70 Zero-point correction= 0.026251 (Hartree/Particle) Thermal correction to Energy= 0.029135 Thermal correction to Enthalpy= 0.030079 Thermal correction to Gibbs Free Energy= 0.008693 Sum of electronic and zero-point Energies= -26.590968 Sum of electronic and thermal Energies= -26.588084 Sum of electronic and thermal Enthalpies= -26.587139 Sum of electronic and thermal Free Energies= -26.608526 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.283 6.596 45.011 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.018 Vibrational 16.505 0.634 0.129 Q Log10(Q) Ln(Q) Total Bot 0.100328D-03 -3.998576 -9.207061 Total V=0 0.119071D+09 8.075806 18.595230 Vib (Bot) 0.850725D-12 -12.070211 -27.792688 Vib (V=0) 0.100965D+01 0.004171 0.009603 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.570774D+02 1.756464 4.044408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 -0.000886948 0.000000000 3 1 -0.000768120 0.000443474 0.000000000 4 1 0.000768120 0.000443474 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886948 RMS 0.000443474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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: X1 Y1 Z1 X2 Y2 X1 0.41145 Y1 0.00000 0.41145 Z1 0.00000 0.00000 0.12100 X2 -0.03979 0.00000 0.00000 0.03327 Y2 0.00000 -0.23451 0.00000 0.00000 0.24656 Z2 0.00000 0.00000 -0.04034 0.00000 0.00000 X3 -0.18583 0.08432 0.00000 0.00326 -0.00101 Y3 0.08432 -0.08847 0.00000 0.01710 -0.00603 Z3 0.00000 0.00000 -0.04033 0.00000 0.00000 X4 -0.18583 -0.08432 0.00000 0.00326 0.00101 Y4 -0.08432 -0.08847 0.00000 -0.01710 -0.00603 Z4 0.00000 0.00000 -0.04033 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01371 X3 0.00000 0.19324 Y3 0.00000 -0.09236 0.08659 Z3 0.01331 0.00000 0.00000 0.01371 X4 0.00000 -0.01067 -0.00905 0.00000 0.19324 Y4 0.00000 0.00905 0.00790 0.00000 0.09236 Z4 0.01331 0.00000 0.00000 0.01331 0.00000 Y4 Z4 Y4 0.08659 Z4 0.00000 0.01371 ITU= 0 Eigenvalues --- 0.07479 0.07479 0.13823 0.25084 0.55221 Eigenvalues --- 0.55221 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 7.22D-09 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25777 -0.00089 0.00000 -0.00354 -0.00354 2.25423 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95529 -0.00077 0.00000 -0.00306 -0.00306 1.95222 Y3 -1.12889 0.00044 0.00000 0.00177 0.00177 -1.12712 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95529 0.00077 0.00000 0.00306 0.00306 -1.95222 Y4 -1.12889 0.00044 0.00000 0.00177 0.00177 -1.12712 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.003536 0.001800 NO RMS Displacement 0.001768 0.001200 NO Predicted change in Energy=-4.704344D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RB3LYP|6-31+G(d,p)|B1H3|JW4116|22- May-2018|0||# freq b3lyp/6-31+g(d,p) geom=connectivity pop=full||BH3 o ptimisation freq||0,1|B,0.,-0.0000000013,0.|H,0.0000000013,1.19476067, 0.|H,1.0346930921,-0.597380338,0.|H,-1.0346930934,-0.5973803357,0.||Ve rsion=EM64W-G09RevD.01|State=1-A1'|HF=-26.6172188|RMSD=6.326e-010|RMSF =4.435e-004|ZeroPoint=0.0262505|Thermal=0.0291353|Dipole=0.,0.,0.|Dipo leDeriv=0.5575419,0.,0.,0.,0.557475,0.,0.,0.,0.4766411,-0.0859008,0.,0 .,0.,-0.2857499,0.,0.,0.,-0.1588654,-0.2358041,0.0865303,0.,0.0865236, -0.1358628,0.,0.,0.,-0.1588766,-0.2358041,-0.0865303,0.,-0.0865236,-0. 1358628,0.,0.,0.,-0.1588766|Polar=17.535993,0.,17.5359576,0.,0.,8.4543 976|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41144620,0.,0.41144705,0.,0.,0. 12099871,-0.03978983,0.,0.,0.03326869,0.,-0.23451140,0.,0.,0.24656423, 0.,0.,-0.04033545,0.,0.,0.01371191,-0.18582960,0.08431711,0.,0.0032599 5,-0.00101309,0.,0.19324034,0.08431684,-0.08846902,0.,0.01709646,-0.00 602579,0.,-0.09235968,0.08659257,0.,0.,-0.04033354,0.,0.,0.01331177,0. ,0.,0.01371191,-0.18582960,-0.08431711,0.,0.00325995,0.00101309,0.,-0. 01066866,-0.00905477,0.,0.19324034,-0.08431684,-0.08846902,0.,-0.01709 646,-0.00602579,0.,0.00905477,0.00790282,0.,0.09235968,0.08659257,0.,0 .,-0.04033354,0.,0.,0.01331177,0.,0.,0.01331177,0.,0.,0.01371191||0.,0 .,0.,0.,0.00088695,0.,0.00076812,-0.00044347,0.,-0.00076812,-0.0004434 7,0.|||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 15:03:07 2018.