Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89358/Gau-22993.inp" -scrdir="/home/scan-user-1/run/89358/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22994. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 5-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6644356.cx1b/rwf ------------------------------------------------------ # b3lyp/3-21g pop=(nbo,savenbo,full) geom=connectivity ------------------------------------------------------ 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=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=1,73=1/1,7; 99/5=1,9=1/99; ---------------------- BH3 molecular orbitals ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H -1.19435 0.01559 0. H 0.61073 1.0268 0. H 0.58361 -1.04253 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 -1.194346 0.015588 0.000000 3 1 0 0.610733 1.026797 0.000000 4 1 0 0.583613 -1.042531 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194448 0.000000 3 H 1.194675 2.069023 0.000000 4 H 1.194796 2.068999 2.069506 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 1.194346 0.015588 0.000000 3 1 0 -0.610733 1.026797 0.000000 4 1 0 -0.583613 -1.042531 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3181285 234.1685214 117.1216505 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4116262013 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.27D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=886929. 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) = -26.4622642889 A.U. after 10 cycles NFock= 10 Conv=0.99D-09 -V/T= 2.0130 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73057 -0.51760 -0.35679 -0.35676 Alpha virt. eigenvalues -- -0.07459 0.18850 0.18855 0.19177 0.40231 Alpha virt. eigenvalues -- 0.40233 0.46359 0.60793 1.09319 1.14234 Alpha virt. eigenvalues -- 1.14243 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.73057 -0.51760 -0.35679 -0.35676 -0.07459 1 1 B 1S 0.98594 -0.20027 -0.00002 0.00003 0.00000 2 2S 0.09751 0.24626 0.00002 -0.00003 0.00000 3 2PX 0.00000 0.00011 -0.25451 0.28955 0.00000 4 2PY 0.00000 0.00002 0.28954 0.25448 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45124 6 3S -0.05566 0.43250 0.00008 -0.00014 0.00000 7 3PX 0.00000 0.00003 -0.12405 0.14115 0.00000 8 3PY 0.00000 0.00000 0.14115 0.12409 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67766 10 2 H 1S -0.00559 0.15395 -0.16829 0.19658 0.00000 11 2S 0.01301 0.10235 -0.19659 0.22966 0.00000 12 3 H 1S -0.00558 0.15386 0.25442 0.04741 0.00000 13 2S 0.01300 0.10231 0.29723 0.05539 0.00000 14 4 H 1S -0.00558 0.15382 -0.08610 -0.24407 0.00000 15 2S 0.01300 0.10227 -0.10058 -0.28517 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.18850 0.18855 0.19177 0.40231 0.40233 1 1 B 1S 0.00292 0.00164 -0.16019 -0.00001 -0.00002 2 2S -0.00305 -0.00170 0.16681 0.00022 0.00025 3 2PX 0.20953 0.13387 0.00500 0.88308 0.53532 4 2PY 0.13406 -0.20969 0.00022 -0.53531 0.88310 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04696 -0.02669 2.65698 0.00007 0.00019 7 3PX 1.62539 1.03914 0.04076 -0.86182 -0.52254 8 3PY 1.03896 -1.62623 0.00220 0.52275 -0.86255 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.09874 -0.06137 -0.09664 0.11690 0.07299 11 2S -1.52068 -0.94557 -1.30830 -0.07686 -0.04798 12 3 H 1S -0.00206 0.11913 -0.09308 -0.12154 0.06477 13 2S -0.03568 1.82901 -1.25234 0.07932 -0.04211 14 4 H 1S 0.10595 -0.05482 -0.09289 0.00479 -0.13760 15 2S 1.62398 -0.84521 -1.24954 -0.00298 0.08935 11 12 13 14 15 V V V V V Eigenvalues -- 0.46359 0.60793 1.09319 1.14234 1.14243 1 1 B 1S 0.00000 0.02246 0.08338 0.00014 -0.00018 2 2S 0.00000 -1.41131 -0.92369 -0.00144 0.00190 3 2PX 0.00000 0.00036 0.00101 -0.20936 0.45316 4 2PY 0.00000 0.00011 0.00021 -0.45293 -0.20938 5 2PZ 1.11038 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85939 2.50690 0.00397 -0.00530 7 3PX 0.00000 -0.00024 -0.00215 0.44137 -0.95535 8 3PY 0.00000 -0.00026 -0.00055 0.95524 0.44157 9 3PZ -0.98861 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29645 0.70602 0.48743 -1.01875 11 2S 0.00000 -0.12704 -1.26080 -0.73103 1.52771 12 3 H 1S 0.00000 -0.29652 0.70955 0.63884 0.92849 13 2S 0.00000 -0.12689 -1.26583 -0.95801 -1.39144 14 4 H 1S 0.00000 -0.29653 0.71043 -1.12315 0.08601 15 2S 0.00000 -0.12715 -1.26714 1.68326 -0.12844 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.02436 2 2S 0.09365 0.14030 3 2PX -0.00001 0.00003 0.29723 4 2PY 0.00000 0.00001 -0.00001 0.29718 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.28299 0.20216 -0.00002 -0.00001 0.00000 7 3PX -0.00001 0.00000 0.14489 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00001 0.14489 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07266 0.07471 0.19954 0.00261 0.00000 11 2S -0.01532 0.05292 0.23309 0.00305 0.00000 12 3 H 1S -0.07265 0.07470 -0.10202 0.17146 0.00000 13 2S -0.01535 0.05293 -0.11920 0.20031 0.00000 14 4 H 1S -0.07263 0.07468 -0.09748 -0.17407 0.00000 15 2S -0.01534 0.05292 -0.11392 -0.20338 0.00000 6 7 8 9 10 6 3S 0.38031 7 3PX -0.00003 0.07063 8 3PY -0.00002 0.00001 0.07064 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13371 0.09726 0.00128 0.00000 0.18139 11 2S 0.08699 0.11362 0.00150 0.00000 0.18783 12 3 H 1S 0.13373 -0.04973 0.08359 0.00000 -0.01956 13 2S 0.08708 -0.05810 0.09766 0.00000 -0.04691 14 4 H 1S 0.13373 -0.04753 -0.08488 0.00000 -0.01956 15 2S 0.08709 -0.05554 -0.09917 0.00000 -0.04692 11 12 13 14 15 11 2S 0.20408 12 3 H 1S -0.04691 0.18136 13 2S -0.07015 0.18783 0.20410 14 4 H 1S -0.04691 -0.01956 -0.04689 0.18134 15 2S -0.07017 -0.04689 -0.07012 0.18784 0.20414 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02436 2 2S 0.01712 0.14030 3 2PX 0.00000 0.00000 0.29723 4 2PY 0.00000 0.00000 0.00000 0.29718 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04920 0.15674 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07987 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07988 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00113 0.01644 0.06998 0.00001 0.00000 11 2S -0.00143 0.02464 0.08124 0.00001 0.00000 12 3 H 1S -0.00113 0.01643 0.01828 0.05166 0.00000 13 2S -0.00143 0.02464 0.02124 0.06000 0.00000 14 4 H 1S -0.00113 0.01642 0.01669 0.05324 0.00000 15 2S -0.00143 0.02463 0.01939 0.06185 0.00000 6 7 8 9 10 6 3S 0.38031 7 3PX 0.00000 0.07063 8 3PY 0.00000 0.00000 0.07064 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04048 0.04095 0.00001 0.00000 0.18139 11 2S 0.05800 0.07183 0.00001 0.00000 0.12132 12 3 H 1S 0.04048 0.01071 0.03025 0.00000 -0.00003 13 2S 0.05805 0.01878 0.05307 0.00000 -0.00301 14 4 H 1S 0.04047 0.00978 0.03119 0.00000 -0.00003 15 2S 0.05805 0.01715 0.05471 0.00000 -0.00301 11 12 13 14 15 11 2S 0.20408 12 3 H 1S -0.00301 0.18136 13 2S -0.01729 0.12132 0.20410 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18134 15 2S -0.01730 -0.00301 -0.01727 0.12132 0.20414 Gross orbital populations: 1 1 1 B 1S 1.98462 2 2S 0.43737 3 2PX 0.60392 4 2PY 0.60383 5 2PZ 0.00000 6 3S 0.78338 7 3PX 0.31969 8 3PY 0.31976 9 3PZ 0.00000 10 2 H 1S 0.46337 11 2S 0.51908 12 3 H 1S 0.46329 13 2S 0.51918 14 4 H 1S 0.46326 15 2S 0.51923 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849481 0.401045 0.401037 0.401026 2 H 0.401045 0.628101 -0.023344 -0.023350 3 H 0.401037 -0.023344 0.628099 -0.023316 4 H 0.401026 -0.023350 -0.023316 0.628126 Mulliken charges: 1 1 B -0.052588 2 H 0.017549 3 H 0.017524 4 H 0.017515 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3153 YY= -9.3149 ZZ= -7.2615 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6847 YY= -0.6844 ZZ= 1.3691 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0793 YYY= -0.0027 ZZZ= 0.0000 XYY= -0.0780 XXY= 0.0032 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5506 YYYY= -23.5580 ZZZZ= -7.4144 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8514 XXZZ= -5.3484 YYZZ= -5.3500 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.411626201350D+00 E-N=-7.496015489896D+01 KE= 2.612331184154D+01 Symmetry A' KE= 2.612331184154D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.730573 10.744952 2 O -0.517601 0.875451 3 O -0.356794 0.720638 4 O -0.356764 0.720616 5 V -0.074593 0.626784 6 V 0.188503 0.628468 7 V 0.188547 0.628399 8 V 0.191771 0.968873 9 V 0.402315 1.451784 10 V 0.402334 1.451799 11 V 0.463586 1.621977 12 V 0.607935 1.415585 13 V 1.093185 2.505859 14 V 1.142345 2.500098 15 V 1.142434 2.500330 Total kinetic energy from orbitals= 2.612331184154D+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 molecular orbitals Storage needed: 789 in NPA, 970 in NBO (1703935888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99904 -6.64527 2 B 1 S Val( 2S) 0.96695 -0.09737 3 B 1 S Ryd( 3S) 0.00000 0.67710 4 B 1 px Val( 2p) 0.85144 0.09545 5 B 1 px Ryd( 3p) 0.00000 0.37190 6 B 1 py Val( 2p) 0.85141 0.09542 7 B 1 py Ryd( 3p) 0.00000 0.37188 8 B 1 pz Val( 2p) 0.00000 -0.04548 9 B 1 pz Ryd( 3p) 0.00000 0.43447 10 H 2 S Val( 1S) 1.11009 -0.05745 11 H 2 S Ryd( 2S) 0.00032 0.90029 12 H 3 S Val( 1S) 1.11005 -0.05753 13 H 3 S Ryd( 2S) 0.00032 0.90037 14 H 4 S Val( 1S) 1.11005 -0.05757 15 H 4 S Ryd( 2S) 0.00032 0.90042 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33116 1.99904 2.66980 0.00000 4.66884 H 2 -0.11041 0.00000 1.11009 0.00032 1.11041 H 3 -0.11038 0.00000 1.11005 0.00032 1.11038 H 4 -0.11037 0.00000 1.11005 0.00032 1.11037 ======================================================================= * Total * 0.00000 1.99904 6.00000 0.00096 8.00000 Natural Population -------------------------------------------------------- Core 1.99904 ( 99.9518% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99904 ( 99.9879% of 8) Natural Rydberg Basis 0.00096 ( 0.0121% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.70) H 2 1S( 1.11) H 3 1S( 1.11) H 4 1S( 1.11) 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 7.99455 0.00545 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99904 ( 99.952% of 2) Valence Lewis 5.99551 ( 99.925% of 6) ================== ============================ Total Lewis 7.99455 ( 99.932% of 8) ----------------------------------------------------- Valence non-Lewis 0.00449 ( 0.056% of 8) Rydberg non-Lewis 0.00096 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00545 ( 0.068% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99850) BD ( 1) B 1 - H 2 ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 0.8164 0.0000 0.0107 0.0000 0.0000 0.0000 ( 55.51%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99850) BD ( 1) B 1 - H 3 ( 44.49%) 0.6670* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 -0.4175 0.0000 0.7017 0.0000 0.0000 0.0000 ( 55.51%) 0.7451* H 3 s(100.00%) 1.0000 0.0000 3. (1.99850) BD ( 1) B 1 - H 4 ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 -0.3989 0.0000 -0.7124 0.0000 0.0000 0.0000 ( 55.51%) 0.7451* H 4 s(100.00%) 1.0000 0.0000 4. (1.99904) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00032) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00032) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00032) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00150) BD*( 1) B 1 - H 2 ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 0.8164 0.0000 0.0107 0.0000 0.0000 0.0000 ( 44.49%) -0.6670* H 2 s(100.00%) 1.0000 0.0000 14. (0.00150) BD*( 1) B 1 - H 3 ( 55.51%) 0.7451* B 1 s( 33.34%)p 2.00( 66.66%) 0.0000 0.5774 0.0000 -0.4175 0.0000 0.7017 0.0000 0.0000 0.0000 ( 44.49%) -0.6670* H 3 s(100.00%) 1.0000 0.0000 15. (0.00150) BD*( 1) B 1 - H 4 ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 -0.3989 0.0000 -0.7124 0.0000 0.0000 0.0000 ( 44.49%) -0.6670* H 4 s(100.00%) 1.0000 0.0000 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 1.51 7.55 0.095 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.51 7.55 0.095 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.51 7.55 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99850 -0.43696 2. BD ( 1) B 1 - H 3 1.99850 -0.43692 3. BD ( 1) B 1 - H 4 1.99850 -0.43687 4. CR ( 1) B 1 1.99904 -6.64528 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67710 6. RY*( 1) B 1 0.00000 0.37189 7. RY*( 2) B 1 0.00000 0.37188 8. RY*( 3) B 1 0.00000 -0.04548 9. RY*( 4) B 1 0.00000 0.43447 10. RY*( 1) H 2 0.00032 0.90030 11. RY*( 1) H 3 0.00032 0.90039 12. RY*( 1) H 4 0.00032 0.90044 13. BD*( 1) B 1 - H 2 0.00150 0.41080 14. BD*( 1) B 1 - H 3 0.00150 0.41050 15. BD*( 1) B 1 - H 4 0.00150 0.41036 ------------------------------- Total Lewis 7.99455 ( 99.9318%) Valence non-Lewis 0.00449 ( 0.0561%) Rydberg non-Lewis 0.00096 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Sorting of NBOs: 4 1 2 3 8 7 6 15 14 13 Sorting of NBOs: 9 5 10 11 12 Reordering of NBOs for storage: 4 1 2 3 15 14 13 5 8 7 Reordering of NBOs for storage: 6 9 10 11 12 Labels of output orbitals: CR BD BD BD BD* BD* BD* LP* RY* RY* RY* RY* RY* RY* RY* 1\1\GINC-CX1-29-9-3\SP\RB3LYP\3-21G\B1H3\SCAN-USER-1\05-Mar-2014\0\\# b3lyp/3-21g pop=(nbo,savenbo,full) geom=connectivity\\BH3 molecular or bitals\\0,1\B,0,0.,0.00002912,0.\H,0,-1.19434636,0.01558846,0.\H,0,0.6 1073296,1.02679716,0.\H,0,0.5836134,-1.04253123,0.\\Version=ES64L-G09R evD.01\State=1-A'\HF=-26.4622643\RMSD=9.901e-10\Dipole=-0.00009,0.0000 696,0.\Quadrupole=-0.5090652,-0.5088018,1.017867,0.0001141,0.,0.\PG=CS [SG(B1H3)]\\@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 0 minutes 13.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 5 20:21:00 2014.