Entering Link 1 = C:\G09W\l1.exe PID= 1432. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\smw110\Desktop\Inorganic\BH3MO_1dp.chk ----------------------------------------------------- # b3lyp/6-31g nosymm pop=(npa,full) geom=connectivity ----------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=-1/1,7; 99/5=1,9=1/99; ---------------- BH3 Optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19143 0. H 1.03181 -0.59572 0. H -1.03181 -0.59572 0. 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 1.191435 0.000000 3 1 0 1.031810 -0.595717 0.000000 4 1 0 -1.031810 -0.595717 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191435 0.000000 3 H 1.191432 2.063624 0.000000 4 H 1.191432 2.063624 2.063620 0.000000 Symmetry turned off by external request. Stoichiometry BH3 Framework group C2V[C2(BH),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Rotational constants (GHZ): 235.5063887 235.5051410 117.7528824 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4315718347 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=916955. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6059544802 A.U. after 10 cycles Convg = 0.4540D-09 -V/T = 2.0061 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -6.76545 -0.51561 -0.35319 -0.35319 Alpha virt. eigenvalues -- -0.06806 0.16726 0.18006 0.18006 0.38549 Alpha virt. eigenvalues -- 0.38549 0.44269 0.48743 0.95497 1.01062 Alpha virt. eigenvalues -- 1.01062 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.76545 -0.51561 -0.35319 -0.35319 -0.06806 1 1 B 1S 0.99478 -0.20058 0.00000 0.00000 0.00000 2 2S 0.03638 0.34957 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.41665 0.00000 4 2PY 0.00000 0.00000 0.41665 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49010 6 3S -0.02295 0.27706 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12139 0.00000 8 3PY 0.00000 0.00000 0.12139 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61806 10 2 H 1S -0.00153 0.16477 0.28702 0.00000 0.00000 11 2S 0.00475 0.11038 0.29268 0.00000 0.00000 12 3 H 1S -0.00153 0.16477 -0.14351 0.24857 0.00000 13 2S 0.00475 0.11038 -0.14634 0.25347 0.00000 14 4 H 1S -0.00153 0.16477 -0.14351 -0.24857 0.00000 15 2S 0.00475 0.11038 -0.14634 -0.25347 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.16726 0.18006 0.18006 0.38549 0.38549 1 1 B 1S -0.16958 -0.00001 0.00000 0.00000 0.00000 2 2S 0.28046 0.00001 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.33137 0.00000 -1.01664 4 2PY 0.00001 -0.33137 0.00000 -1.01664 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.59754 0.00009 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.88139 0.00000 1.40854 8 3PY 0.00005 -1.88139 0.00000 1.40854 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.08041 0.11575 0.00000 -0.22222 0.00000 11 2S -1.27462 1.96497 0.00000 -0.15069 0.00000 12 3 H 1S -0.08040 -0.05788 -0.10024 0.11111 -0.19245 13 2S -1.27454 -0.98255 -1.70175 0.07534 -0.13050 14 4 H 1S -0.08040 -0.05788 0.10024 0.11111 0.19245 15 2S -1.27454 -0.98255 1.70175 0.07534 0.13050 11 12 13 14 15 V V V V V Eigenvalues -- 0.44269 0.48743 0.95497 1.01062 1.01062 1 1 B 1S 0.00000 -0.02449 0.06570 0.00000 0.00000 2 2S 0.00000 -1.72541 -1.32321 -0.00003 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.71582 4 2PY 0.00000 0.00000 -0.00001 0.71582 0.00000 5 2PZ 1.18164 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.94824 3.02184 0.00006 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.18589 8 3PY 0.00000 0.00000 0.00002 -1.18589 0.00000 9 3PZ -1.12003 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29575 0.72217 -1.12214 0.00000 11 2S 0.00000 -0.43706 -1.32163 1.74004 0.00000 12 3 H 1S 0.00000 -0.29575 0.72213 0.56109 -0.97182 13 2S 0.00000 -0.43707 -1.32158 -0.87006 1.50694 14 4 H 1S 0.00000 -0.29575 0.72213 0.56109 0.97182 15 2S 0.00000 -0.43707 -1.32158 -0.87006 -1.50694 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05962 2 2S -0.06785 0.24705 3 2PX 0.00000 0.00000 0.34720 4 2PY 0.00000 0.00000 0.00000 0.34720 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15680 0.19204 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10116 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10116 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06914 0.11509 0.00000 0.23918 0.00000 11 2S -0.03483 0.07751 0.00000 0.24390 0.00000 12 3 H 1S -0.06914 0.11509 0.20713 -0.11959 0.00000 13 2S -0.03483 0.07751 0.21122 -0.12195 0.00000 14 4 H 1S -0.06914 0.11509 -0.20713 -0.11959 0.00000 15 2S -0.03483 0.07751 -0.21122 -0.12195 0.00000 6 7 8 9 10 6 3S 0.15458 7 3PX 0.00000 0.02947 8 3PY 0.00000 0.00000 0.02947 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09138 0.00000 0.06968 0.00000 0.21906 11 2S 0.06095 0.00000 0.07106 0.00000 0.20437 12 3 H 1S 0.09137 0.06035 -0.03484 0.00000 -0.02808 13 2S 0.06094 0.06154 -0.03553 0.00000 -0.04765 14 4 H 1S 0.09137 -0.06035 -0.03484 0.00000 -0.02808 15 2S 0.06094 -0.06154 -0.03553 0.00000 -0.04765 11 12 13 14 15 11 2S 0.19574 12 3 H 1S -0.04765 0.21906 13 2S -0.06125 0.20437 0.19574 14 4 H 1S -0.04765 -0.02808 -0.04765 0.21906 15 2S -0.06125 -0.04765 -0.06125 0.20437 0.19574 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05962 2 2S -0.01512 0.24705 3 2PX 0.00000 0.00000 0.34720 4 2PY 0.00000 0.00000 0.00000 0.34720 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03116 0.16281 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06309 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06309 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00206 0.03237 0.00000 0.09650 0.00000 11 2S -0.00375 0.04078 0.00000 0.08844 0.00000 12 3 H 1S -0.00206 0.03237 0.07237 0.02412 0.00000 13 2S -0.00375 0.04078 0.06633 0.02211 0.00000 14 4 H 1S -0.00206 0.03237 0.07237 0.02412 0.00000 15 2S -0.00375 0.04078 0.06633 0.02211 0.00000 6 7 8 9 10 6 3S 0.15458 7 3PX 0.00000 0.02947 8 3PY 0.00000 0.00000 0.02947 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03095 0.00000 0.03205 0.00000 0.21906 11 2S 0.04207 0.00000 0.04403 0.00000 0.13454 12 3 H 1S 0.03095 0.02404 0.00801 0.00000 -0.00015 13 2S 0.04207 0.03302 0.01101 0.00000 -0.00427 14 4 H 1S 0.03095 0.02404 0.00801 0.00000 -0.00015 15 2S 0.04207 0.03302 0.01101 0.00000 -0.00427 11 12 13 14 15 11 2S 0.19574 12 3 H 1S -0.00427 0.21906 13 2S -0.01797 0.13454 0.19574 14 4 H 1S -0.00427 -0.00015 -0.00427 0.21906 15 2S -0.01797 -0.00427 -0.01797 0.13454 0.19574 Gross orbital populations: 1 1 1 B 1S 1.99591 2 2S 0.61420 3 2PX 0.68770 4 2PY 0.68770 5 2PZ 0.00000 6 3S 0.50528 7 3PX 0.20668 8 3PY 0.20668 9 3PZ 0.00000 10 2 H 1S 0.53458 11 2S 0.49737 12 3 H 1S 0.53458 13 2S 0.49737 14 4 H 1S 0.53458 15 2S 0.49737 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700001 0.401386 0.401386 0.401386 2 H 0.401386 0.683871 -0.026656 -0.026656 3 H 0.401386 -0.026656 0.683875 -0.026657 4 H 0.401386 -0.026656 -0.026657 0.683875 Mulliken atomic charges: 1 1 B 0.095840 2 H -0.031945 3 H -0.031948 4 H -0.031948 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.9299 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= -9.0960 YY= -9.0960 ZZ= -6.9902 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7019 YY= -0.7019 ZZ= 1.4039 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0062 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0063 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7228 YYYY= -22.7228 ZZZZ= -6.5834 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5743 XXZZ= -5.0459 YYZZ= -5.0459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.431571834670D+00 E-N=-7.554095444607D+01 KE= 2.644520016757D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.765451 10.848515 2 O -0.515614 0.914232 3 O -0.353190 0.729926 4 O -0.353190 0.729927 5 V -0.068063 0.644365 6 V 0.167256 0.954995 7 V 0.180056 0.641174 8 V 0.180057 0.641176 9 V 0.385493 1.290438 10 V 0.385494 1.290434 11 V 0.442692 1.580385 12 V 0.487426 1.161719 13 V 0.954972 2.409988 14 V 1.010621 2.449549 15 V 1.010622 2.449552 Total kinetic energy from orbitals= 2.644520016757D+01 ******************************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: BH3 Optimisation Storage needed: 789 in NPA ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99954 -6.68293 2 B 1 S Val( 2S) 0.98222 -0.10090 3 B 1 S Ryd( 3S) 0.00000 0.53872 4 B 1 px Val( 2p) 0.86975 0.09969 5 B 1 px Ryd( 3p) 0.00000 0.37490 6 B 1 py Val( 2p) 0.86975 0.09969 7 B 1 py Ryd( 3p) 0.00000 0.37490 8 B 1 pz Val( 2p) 0.00000 -0.04037 9 B 1 pz Ryd( 3p) 0.00000 0.41500 10 H 2 S Val( 1S) 1.09276 -0.04256 11 H 2 S Ryd( 2S) 0.00015 0.73272 12 H 3 S Val( 1S) 1.09276 -0.04256 13 H 3 S Ryd( 2S) 0.00015 0.73272 14 H 4 S Val( 1S) 1.09276 -0.04256 15 H 4 S Ryd( 2S) 0.00015 0.73272 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.27874 1.99954 2.72172 0.00000 4.72126 H 2 -0.09291 0.00000 1.09276 0.00015 1.09291 H 3 -0.09291 0.00000 1.09276 0.00015 1.09291 H 4 -0.09291 0.00000 1.09276 0.00015 1.09291 ======================================================================= * Total * 0.00000 1.99954 6.00000 0.00046 8.00000 Natural Population -------------------------------------------------------- Core 1.99954 ( 99.9770% of 2) Valence 6.00000 ( 99.9999% of 6) Natural Minimal Basis 7.99954 ( 99.9942% of 8) Natural Rydberg Basis 0.00046 ( 0.0058% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.74) H 2 1S( 1.09) H 3 1S( 1.09) H 4 1S( 1.09) NBO analysis skipped by request. 1|1|UNPC-CHWS-LAP72|SP|RB3LYP|6-31G|B1H3|SMW110|14-Oct-2012|0||# b3lyp /6-31g nosymm pop=(npa,full) geom=connectivity||BH3 Optimisation||0,1| B,0,0.,-0.00000004,0.|H,0,0.,1.19143459,0.|H,0,1.03180988,-0.59571728, 0.|H,0,-1.03180988,-0.59571728,0.||Version=EM64W-G09RevC.01|HF=-26.605 9545|RMSD=4.540e-010|Dipole=0.,0.0000027,0.|Quadrupole=-0.5218727,-0.5 218646,1.0437373,0.,0.,0.|PG=C02V [C2(B1H1),SGV(H2)]||@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 14 02:58:56 2012.