Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86033/Gau-17308.inp" -scrdir="/home/scan-user-1/run/86033/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17309. 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: ES64L-G09RevD.01 24-Apr-2013 22-Jan-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6322230.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=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 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00004 0. H 1.19212 0.02306 0. H -0.61619 1.02076 0. H -0.57593 -1.04402 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000041 0.000000 2 1 0 1.192117 0.023058 0.000000 3 1 0 -0.616190 1.020756 0.000000 4 1 0 -0.575928 -1.044018 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192340 0.000000 3 H 1.192288 2.065279 0.000000 4 H 1.192372 2.065099 2.065167 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 0.000041 0.000000 2 1 0 1.192118 0.023021 0.000000 3 1 0 -0.616158 1.020775 0.000000 4 1 0 -0.575960 -1.044000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1742017 235.1264475 117.5751611 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4259615853 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= 30 RedAO= T EigKep= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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') (A") (A") (A') (A') (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=991291. 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) = -26.6153237248 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0113 ********************************************************************** 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') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77140 -0.51253 -0.35081 -0.35077 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17926 0.17931 0.38114 Alpha virt. eigenvalues -- 0.38116 0.44414 0.47385 0.90324 0.90333 Alpha virt. eigenvalues -- 0.91300 1.17084 1.17087 1.57602 1.62055 Alpha virt. eigenvalues -- 1.62067 2.00618 2.21192 2.39225 2.39241 Alpha virt. eigenvalues -- 2.55205 2.55219 3.00180 3.24482 3.24490 Alpha virt. eigenvalues -- 3.46268 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.77140 -0.51253 -0.35081 -0.35077 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33252 0.00000 0.00001 0.00000 3 2PX 0.00000 0.00000 0.29850 0.28082 0.00000 4 2PY 0.00000 0.00000 -0.28083 0.29849 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27981 0.00001 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09278 0.08731 0.00000 8 3PY 0.00000 0.00000 -0.08729 0.09280 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61546 10 4XX -0.00974 0.00898 0.01550 0.01638 0.00000 11 4YY -0.00974 0.00898 -0.01549 -0.01639 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.01891 -0.01790 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16257 0.20056 0.19616 0.00000 17 2S 0.00307 0.11350 0.20884 0.20427 0.00000 18 3PX -0.00031 -0.01021 -0.00597 -0.00600 0.00000 19 3PY -0.00001 -0.00020 -0.00422 0.00408 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16258 -0.27016 0.07560 0.00000 22 2S 0.00307 0.11351 -0.28131 0.07873 0.00000 23 3PX 0.00016 0.00528 -0.00286 0.00601 0.00000 24 3PY -0.00027 -0.00874 0.00780 0.00097 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16256 0.06961 -0.27177 0.00000 27 2S 0.00307 0.11350 0.07248 -0.28302 0.00000 28 3PX 0.00015 0.00493 0.00599 -0.00269 0.00000 29 3PY 0.00028 0.00894 -0.00091 -0.00788 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 V V V V V Eigenvalues -- 0.16839 0.17926 0.17931 0.38114 0.38116 1 1 B 1S -0.16530 0.00012 -0.00006 0.00000 0.00000 2 2S 0.24495 -0.00019 0.00011 0.00018 -0.00017 3 2PX 0.00007 0.21883 0.23133 -0.70709 -0.68463 4 2PY 0.00019 0.23133 -0.21883 0.68459 -0.70713 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57134 -0.00177 0.00083 -0.00016 0.00013 7 3PX 0.00038 1.26915 1.34218 0.96327 0.93244 8 3PY 0.00124 1.34163 -1.26965 -0.93260 0.96307 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00873 -0.02119 -0.01991 -0.02256 -0.02457 11 4YY 0.00875 0.02116 0.01993 0.02258 0.02454 12 4ZZ 0.02881 -0.00002 0.00001 0.00000 0.00000 13 4XY 0.00003 0.02300 -0.02445 -0.02835 0.02606 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07814 -0.07765 -0.07897 -0.15550 -0.15656 17 2S -1.26424 -1.34420 -1.36874 -0.07102 -0.07122 18 3PX -0.00565 -0.00288 -0.00228 0.02787 0.02794 19 3PY -0.00009 0.01679 -0.01662 -0.00242 0.00347 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07818 -0.02953 0.10671 0.21337 -0.05645 22 2S -1.26481 -0.51102 1.84903 0.09729 -0.02562 23 3PX 0.00293 0.01999 0.00359 0.02063 -0.00177 24 3PY -0.00483 0.01094 0.00626 -0.03211 0.01071 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07801 0.10730 -0.02778 -0.05777 0.21293 27 2S -1.26240 1.85801 -0.48168 -0.02641 0.09698 28 3PX 0.00272 0.00348 0.02047 -0.00148 0.01935 29 3PY 0.00495 -0.00595 -0.01025 -0.01100 0.03283 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.44414 0.47385 0.90324 0.90333 0.91300 1 1 B 1S 0.00000 -0.03927 0.00006 -0.00003 0.05073 2 2S 0.00000 -1.49866 -0.00170 0.00074 -1.40816 3 2PX 0.00000 -0.00002 -0.40638 -0.43129 0.00027 4 2PY 0.00000 0.00018 -0.43123 0.40644 0.00076 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74749 0.00412 -0.00182 3.38212 7 3PX 0.00000 0.00000 1.00126 1.06277 -0.00068 8 3PY 0.00000 -0.00058 1.06247 -1.00154 -0.00194 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14031 0.26982 0.25458 0.15881 11 4YY 0.00000 -0.14030 -0.26945 -0.25473 0.15919 12 4ZZ 0.00000 0.04425 -0.00031 0.00013 -0.26094 13 4XY 0.00000 0.00001 -0.29404 0.31137 0.00044 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28178 0.59108 0.60232 0.61183 17 2S 0.00000 -0.36582 -1.31528 -1.34025 -1.40534 18 3PX 0.00000 -0.00435 0.05462 0.05430 0.05321 19 3PY 0.00000 -0.00009 -0.03431 0.03570 0.00109 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28174 0.22737 -0.81288 0.61151 22 2S 0.00000 -0.36558 -0.50603 1.80899 -1.40469 23 3PX 0.00000 0.00226 -0.05154 0.02697 -0.02745 24 3PY 0.00000 -0.00374 -0.00687 -0.07041 0.04557 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28180 -0.81633 0.20970 0.61335 27 2S 0.00000 -0.36611 1.81626 -0.46656 -1.40869 28 3PX 0.00000 0.00210 0.02520 -0.05123 -0.02578 29 3PY 0.00000 0.00380 0.07118 0.00640 -0.04671 30 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17084 1.17087 1.57602 1.62055 1.62067 1 1 B 1S 0.00000 0.00000 0.06778 0.00006 -0.00006 2 2S 0.00000 0.00000 -0.01250 -0.00011 0.00011 3 2PX 0.00000 0.00000 -0.00001 0.14399 0.11912 4 2PY 0.00000 0.00000 0.00017 -0.11919 0.14394 5 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57335 -0.00033 0.00033 7 3PX 0.00000 0.00000 -0.00003 0.31165 0.25776 8 3PY 0.00000 0.00000 0.00055 -0.25795 0.31145 9 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42598 0.51140 0.47666 11 4YY 0.00000 0.00000 -0.42596 -0.51203 -0.47601 12 4ZZ 0.00000 0.00000 1.08899 0.00084 -0.00087 13 4XY 0.00000 0.00000 -0.00091 0.55005 -0.59086 14 4XZ 0.62403 0.60486 0.00000 0.00000 0.00000 15 4YZ -0.60484 0.62405 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41369 -0.56457 -0.48675 17 2S 0.00000 0.00000 0.00186 0.08608 0.07440 18 3PX 0.00000 0.00000 0.07636 -0.11851 -0.09495 19 3PY 0.00000 0.00000 0.00122 0.18334 -0.21725 20 3PZ 0.16048 0.16168 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41291 0.70404 -0.24646 22 2S 0.00000 0.00000 0.00194 -0.10731 0.03766 23 3PX 0.00000 0.00000 -0.03948 -0.15450 -0.20389 24 3PY 0.00000 0.00000 0.06518 0.07414 -0.18169 25 3PZ -0.22026 0.05811 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41434 -0.13837 0.73205 27 2S 0.00000 0.00000 0.00182 0.02108 -0.11187 28 3PX 0.00000 0.00000 -0.03683 -0.23087 -0.11828 29 3PY 0.00000 0.00000 -0.06705 0.15954 -0.10504 30 3PZ 0.05980 -0.21982 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 2.00618 2.21192 2.39225 2.39241 2.55205 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 2 2S 0.00000 0.00000 0.00000 0.00000 0.00005 3 2PX 0.00003 0.00000 0.00000 0.00000 -0.19424 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.22593 5 2PZ 0.00000 -0.17264 0.00000 -0.00002 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX -0.00017 0.00000 0.00000 0.00000 -0.31148 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.36233 9 3PZ 0.00000 -0.20021 -0.00003 0.00002 0.00000 10 4XX -0.00012 0.00000 0.00000 0.00000 0.23934 11 4YY 0.00012 0.00000 0.00000 0.00000 -0.23965 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00007 13 4XY -0.00001 0.00000 0.00000 0.00000 -0.28616 14 4XZ 0.00000 -0.00001 0.42516 0.44540 0.00000 15 4YZ 0.00000 -0.00005 0.44532 -0.42523 0.00000 16 2 H 1S 0.00014 0.00000 0.00000 0.00000 -0.09636 17 2S -0.00001 0.00000 0.00000 0.00000 0.39495 18 3PX -0.01102 0.00000 0.00000 0.00000 -0.23991 19 3PY 0.57786 0.00000 0.00000 0.00000 0.59718 20 3PZ 0.00000 0.60455 -0.59122 -0.59579 0.00000 21 3 H 1S -0.00008 0.00000 0.00000 0.00000 -0.04517 22 2S 0.00001 0.00000 0.00000 0.00000 0.18514 23 3PX -0.49465 0.00000 0.00000 0.00000 0.71183 24 3PY -0.29866 0.00000 0.00000 0.00000 0.30459 25 3PZ 0.00000 0.60460 -0.22021 0.80994 0.00000 26 4 H 1S -0.00006 0.00000 0.00000 0.00000 0.14152 27 2S 0.00000 0.00000 0.00000 0.00000 -0.57991 28 3PX 0.50624 0.00000 0.00000 0.00000 -0.01737 29 3PY -0.27922 0.00000 0.00000 0.00000 -0.37303 30 3PZ 0.00000 0.60442 0.81163 -0.21424 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.55219 3.00180 3.24482 3.24490 3.46268 1 1 B 1S 0.00002 -0.13589 0.00008 -0.00012 -0.45576 2 2S -0.00007 1.19274 -0.00082 0.00119 4.04082 3 2PX -0.22594 0.00000 0.77078 0.59868 -0.00002 4 2PY 0.19423 -0.00059 -0.59887 0.77065 -0.00014 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00001 0.84635 -0.00031 0.00043 0.72668 7 3PX -0.36248 -0.00001 0.14324 0.11130 -0.00001 8 3PY 0.31163 -0.00029 -0.11128 0.14325 -0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.24799 0.13885 0.70869 0.61989 -2.35334 11 4YY -0.24774 0.13883 -0.70857 -0.62032 -2.35325 12 4ZZ 0.00008 -0.79564 0.00046 -0.00066 -1.89163 13 4XY 0.27662 0.00034 0.71583 -0.81843 0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.10774 -0.24766 -0.51591 -0.41744 0.31084 17 2S 0.44178 -0.45663 -0.30419 -0.24625 -0.16880 18 3PX -0.24474 0.74018 0.84162 0.67350 -0.30178 19 3PY -0.54286 0.01430 -0.17481 0.24907 -0.00596 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.13731 -0.24745 0.61955 -0.23849 0.31098 22 2S -0.56305 -0.45633 0.36545 -0.14073 -0.16882 23 3PX 0.04775 -0.38227 0.61358 0.04243 0.15595 24 3PY 0.40889 0.63334 -0.80529 0.47820 -0.25851 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02955 -0.24787 -0.10317 0.65543 0.31064 27 2S 0.12114 -0.45698 -0.06078 0.38638 -0.16883 28 3PX 0.72555 -0.35786 0.18162 0.55563 0.14576 29 3PY -0.32044 -0.64871 -0.29157 0.90944 0.26410 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00001 -0.00001 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18423 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10443 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00001 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.01845 0.00108 0.00000 11 4YY -0.02293 0.00491 -0.01845 -0.00108 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00124 -0.02131 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06620 0.10804 0.22990 0.00445 0.00000 17 2S -0.03916 0.07582 0.23940 0.00465 0.00000 18 3PX 0.00345 -0.00682 -0.00693 -0.00023 0.00000 19 3PY 0.00007 -0.00013 -0.00023 0.00480 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06621 0.10805 -0.11882 0.19687 0.00000 22 2S -0.03916 0.07583 -0.12372 0.20500 0.00000 23 3PX -0.00178 0.00353 0.00167 0.00520 0.00000 24 3PY 0.00295 -0.00584 0.00520 -0.00380 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06619 0.10803 -0.11108 -0.20134 0.00000 27 2S -0.03915 0.07581 -0.11568 -0.20967 0.00000 28 3PX -0.00166 0.00330 0.00207 -0.00497 0.00000 29 3PY -0.00302 0.00598 -0.00497 -0.00420 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15717 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00001 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00574 0.00034 0.00000 0.00137 11 4YY 0.00536 -0.00574 -0.00034 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 0.00038 -0.00662 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.09100 0.07147 0.00139 0.00000 0.01558 17 2S 0.06342 0.07442 0.00146 0.00000 0.01515 18 3PX -0.00570 -0.00216 -0.00007 0.00000 -0.00056 19 3PY -0.00011 -0.00007 0.00149 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09101 -0.03693 0.06119 0.00000 -0.00296 22 2S 0.06342 -0.03845 0.06372 0.00000 -0.00416 23 3PX 0.00295 0.00052 0.00162 0.00000 0.00020 24 3PY -0.00488 0.00162 -0.00118 0.00000 0.00012 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09100 -0.03454 -0.06259 0.00000 -0.00381 27 2S 0.06341 -0.03597 -0.06518 0.00000 -0.00505 28 3PX 0.00276 0.00064 -0.00154 0.00000 0.00018 29 3PY 0.00499 -0.00154 -0.00130 0.00000 -0.00013 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00971 -0.00433 0.00056 0.00000 0.00000 17 2S -0.01119 -0.00309 0.00059 0.00000 0.00000 18 3PX 0.00020 0.00028 -0.00001 0.00000 0.00000 19 3PY -0.00001 0.00001 -0.00031 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00883 -0.00433 -0.01293 0.00000 0.00000 22 2S 0.00812 -0.00309 -0.01346 0.00000 0.00000 23 3PX -0.00002 -0.00014 -0.00032 0.00000 0.00000 24 3PY -0.00043 0.00024 0.00026 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00968 -0.00433 0.01236 0.00000 0.00000 27 2S 0.00901 -0.00309 0.01287 0.00000 0.00000 28 3PX -0.00001 -0.00013 0.00032 0.00000 0.00000 29 3PY 0.00044 -0.00024 0.00025 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.20081 0.19647 18 3PX -0.00807 -0.00726 0.00035 19 3PY -0.00015 -0.00014 0.00001 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04505 -0.00100 0.00283 0.00000 22 2S -0.04505 -0.05954 0.00010 0.00297 0.00000 23 3PX 0.00293 0.00246 -0.00015 0.00007 0.00000 24 3PY 0.00066 0.00166 0.00007 -0.00005 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04506 -0.00089 -0.00287 0.00000 27 2S -0.04506 -0.05957 0.00021 -0.00296 0.00000 28 3PX 0.00295 0.00252 -0.00014 -0.00007 0.00000 29 3PY -0.00055 -0.00157 -0.00008 -0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.20081 0.19645 23 3PX 0.00417 0.00376 0.00014 24 3PY -0.00691 -0.00622 -0.00013 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04506 -0.00195 -0.00228 0.00000 27 2S -0.04506 -0.05956 -0.00262 -0.00140 0.00000 28 3PX -0.00204 -0.00267 -0.00001 0.00000 0.00000 29 3PY 0.00220 0.00130 0.00000 -0.00019 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21026 27 2S 0.20082 0.19649 28 3PX 0.00390 0.00351 0.00013 29 3PY 0.00706 0.00636 0.00012 0.00029 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15619 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06512 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06512 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03034 0.09262 0.00003 0.00000 17 2S -0.00421 0.03986 0.08678 0.00003 0.00000 18 3PX -0.00013 0.00167 0.00216 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00070 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03034 0.02474 0.06792 0.00000 22 2S -0.00421 0.03987 0.02318 0.06363 0.00000 23 3PX -0.00003 0.00045 0.00004 0.00105 0.00000 24 3PY -0.00010 0.00122 0.00105 0.00072 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03033 0.02162 0.07103 0.00000 27 2S -0.00421 0.03985 0.02026 0.06656 0.00000 28 3PX -0.00003 0.00039 0.00008 0.00096 0.00000 29 3PY -0.00010 0.00128 0.00096 0.00086 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15717 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03080 0.03286 0.00001 0.00000 0.00741 17 2S 0.04375 0.04612 0.00002 0.00000 0.00719 18 3PX 0.00074 0.00005 0.00000 0.00000 0.00023 19 3PY 0.00000 0.00000 0.00024 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.00878 0.02409 0.00000 -0.00059 22 2S 0.04375 0.01232 0.03381 0.00000 -0.00160 23 3PX 0.00020 0.00006 0.00013 0.00000 -0.00001 24 3PY 0.00054 0.00013 -0.00003 0.00000 -0.00003 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03079 0.00767 0.02521 0.00000 -0.00071 27 2S 0.04375 0.01077 0.03537 0.00000 -0.00192 28 3PX 0.00017 0.00008 0.00012 0.00000 -0.00001 29 3PY 0.00057 0.00012 -0.00002 0.00000 -0.00003 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00094 -0.00042 0.00001 0.00000 0.00000 17 2S -0.00395 -0.00109 0.00000 0.00000 0.00000 18 3PX -0.00002 -0.00002 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 -0.00009 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00331 -0.00042 0.00376 0.00000 0.00000 22 2S 0.00359 -0.00109 0.00126 0.00000 0.00000 23 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 24 3PY 0.00008 -0.00002 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00375 -0.00042 0.00343 0.00000 0.00000 27 2S 0.00402 -0.00109 0.00115 0.00000 0.00000 28 3PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 29 3PY 0.00010 -0.00002 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.13219 0.19647 18 3PX 0.00000 0.00000 0.00035 19 3PY 0.00000 0.00000 0.00000 0.00007 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00402 0.00000 0.00001 0.00000 22 2S -0.00402 -0.01743 -0.00001 0.00010 0.00000 23 3PX 0.00001 0.00014 0.00000 0.00000 0.00000 24 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00000 0.00001 0.00000 27 2S -0.00403 -0.01745 -0.00001 0.00010 0.00000 28 3PX 0.00001 0.00015 0.00000 0.00000 0.00000 29 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.13219 0.19645 23 3PX 0.00000 0.00000 0.00014 24 3PY 0.00000 0.00000 0.00000 0.00028 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00000 0.00001 0.00000 27 2S -0.00403 -0.01744 0.00000 0.00009 0.00000 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00009 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21026 27 2S 0.13220 0.19649 28 3PX 0.00000 0.00000 0.00013 29 3PY 0.00000 0.00000 0.00000 0.00029 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59340 3 2PX 0.67455 4 2PY 0.67455 5 2PZ 0.00000 6 3S 0.51261 7 3PX 0.21655 8 3PY 0.21655 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52492 17 2S 0.50042 18 3PX 0.00502 19 3PY 0.00115 20 3PZ 0.00000 21 3 H 1S 0.52494 22 2S 0.50040 23 3PX 0.00218 24 3PY 0.00399 25 3PZ 0.00000 26 4 H 1S 0.52491 27 2S 0.50044 28 3PX 0.00205 29 3PY 0.00412 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673018 0.410812 0.410818 0.410807 2 H 0.410812 0.671543 -0.025413 -0.025428 3 H 0.410818 -0.025413 0.671522 -0.025422 4 H 0.410807 -0.025428 -0.025422 0.671569 Mulliken charges: 1 1 B 0.094545 2 H -0.031514 3 H -0.031506 4 H -0.031525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0171 YY= -9.0171 ZZ= -6.9775 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6799 ZZ= 1.3597 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1133 YYY= -0.0063 ZZZ= 0.0000 XYY= -0.1133 XXY= 0.0067 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5346 YYYY= -22.5343 ZZZZ= -6.6225 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5115 XXZZ= -5.0906 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 7.425961585270D+00 E-N=-7.542464704973D+01 KE= 2.631789913494D+01 Symmetry A' KE= 2.631789913494D+01 Symmetry A" KE= 7.229676206563D-66 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771404 10.797556 2 O -0.512535 0.904871 3 O -0.350814 0.728274 4 O -0.350771 0.728249 5 V -0.066053 0.640365 6 V 0.168386 0.935067 7 V 0.179262 0.644608 8 V 0.179313 0.644595 9 V 0.381139 1.276234 10 V 0.381157 1.276311 11 V 0.444138 1.575600 12 V 0.473847 1.100129 13 V 0.903235 2.068309 14 V 0.903328 2.068508 15 V 0.913003 2.206167 16 V 1.170835 1.998396 17 V 1.170869 1.998412 18 V 1.576020 2.551393 19 V 1.620549 2.662665 20 V 1.620668 2.662789 21 V 2.006182 2.767803 22 V 2.211915 2.992396 23 V 2.392254 3.186648 24 V 2.392406 3.186824 25 V 2.552049 3.394058 26 V 2.552193 3.394199 27 V 3.001804 4.298319 28 V 3.244821 4.546070 29 V 3.244898 4.546075 30 V 3.462680 7.477824 Total kinetic energy from orbitals= 2.631789913494D+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: 2904 in NPA, 3721 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68891 2 B 1 S Val( 2S) 0.98293 -0.10397 3 B 1 S Ryd( 3S) 0.00000 0.54800 4 B 1 S Ryd( 4S) 0.00000 3.40511 5 B 1 px Val( 2p) 0.85872 0.10695 6 B 1 px Ryd( 3p) 0.00000 0.37501 7 B 1 py Val( 2p) 0.85872 0.10694 8 B 1 py Ryd( 3p) 0.00000 0.37501 9 B 1 pz Val( 2p) 0.00000 -0.03568 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01320 12 B 1 dxz Ryd( 3d) 0.00000 1.39253 13 B 1 dyz Ryd( 3d) 0.00000 1.39253 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01320 15 B 1 dz2 Ryd( 3d) 0.00060 1.67360 16 H 2 S Val( 1S) 1.09852 -0.03980 17 H 2 S Ryd( 2S) 0.00012 0.73982 18 H 2 px Ryd( 2p) 0.00045 2.89155 19 H 2 py Ryd( 2p) 0.00001 2.26004 20 H 2 pz Ryd( 2p) 0.00000 2.18370 21 H 3 S Val( 1S) 1.09852 -0.03978 22 H 3 S Ryd( 2S) 0.00012 0.73979 23 H 3 px Ryd( 2p) 0.00013 2.42861 24 H 3 py Ryd( 2p) 0.00033 2.72306 25 H 3 pz Ryd( 2p) 0.00000 2.18372 26 H 4 S Val( 1S) 1.09853 -0.03980 27 H 4 S Ryd( 2S) 0.00012 0.73984 28 H 4 px Ryd( 2p) 0.00011 2.40726 29 H 4 py Ryd( 2p) 0.00035 2.74429 30 H 4 pz Ryd( 2p) 0.00000 2.18369 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29733 1.99964 2.70037 0.00266 4.70267 H 2 -0.09911 0.00000 1.09852 0.00059 1.09911 H 3 -0.09910 0.00000 1.09852 0.00059 1.09910 H 4 -0.09912 0.00000 1.09853 0.00059 1.09912 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) 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 7.99444 0.00556 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99480 ( 99.913% of 6) ================== ============================ Total Lewis 7.99444 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00514 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00556 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.8159 0.0000 0.0158 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0282 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0004 0.0000 2. (1.99827) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4216 0.0000 0.6986 0.0000 0.0000 0.0000 -0.0250 0.0000 0.0000 -0.0132 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0105 -0.0173 0.0000 3. (1.99827) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5771 0.0000 0.0000 -0.3942 0.0000 -0.7145 0.0000 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0151 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0098 0.0177 0.0000 4. (1.99964) 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 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(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. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 -0.0690 -0.0017 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.52%)p99.99( 99.48%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0355 -0.0591 0.0000 21. (0.00001) RY*( 2) H 3 s( 0.14%)p99.99( 99.86%) 22. (0.00000) RY*( 3) H 3 s( 0.38%)p99.99( 99.62%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0335 0.0604 0.0000 25. (0.00001) RY*( 2) H 4 s( 0.12%)p99.99( 99.88%) 26. (0.00000) RY*( 3) H 4 s( 0.40%)p99.99( 99.60%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00171) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.8159 0.0000 0.0158 0.0000 0.0000 0.0000 0.0011 0.0000 0.0000 0.0282 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0202 -0.0004 0.0000 29. (0.00171) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.32%)p 2.00( 66.58%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.4216 0.0000 0.6986 0.0000 0.0000 0.0000 -0.0250 0.0000 0.0000 -0.0132 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0105 -0.0173 0.0000 30. (0.00171) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5771 0.0000 0.0000 -0.3942 0.0000 -0.7145 0.0000 0.0000 0.0000 0.0239 0.0000 0.0000 -0.0151 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0098 0.0177 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 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99827 -0.43089 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43091 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43086 29(g),28(g) 4. CR ( 1) B 1 1.99964 -6.68894 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54800 6. RY*( 1) B 1 0.00000 3.40511 7. RY*( 2) B 1 0.00000 0.37501 8. RY*( 3) B 1 0.00000 0.37501 9. RY*( 4) B 1 0.00000 -0.03568 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00286 12. RY*( 7) B 1 0.00000 1.39253 13. RY*( 8) B 1 0.00000 1.39253 14. RY*( 9) B 1 0.00000 2.00286 15. RY*( 10) B 1 0.00001 1.66961 16. RY*( 1) H 2 0.00013 0.75929 17. RY*( 2) H 2 0.00001 2.25981 18. RY*( 3) H 2 0.00000 2.86988 19. RY*( 4) H 2 0.00000 2.18370 20. RY*( 1) H 3 0.00013 0.75925 21. RY*( 2) H 3 0.00001 2.42339 22. RY*( 3) H 3 0.00000 2.70640 23. RY*( 4) H 3 0.00000 2.18372 24. RY*( 1) H 4 0.00013 0.75934 25. RY*( 2) H 4 0.00001 2.40267 26. RY*( 3) H 4 0.00000 2.72696 27. RY*( 4) H 4 0.00000 2.18369 28. BD*( 1) B 1 - H 2 0.00171 0.43838 29. BD*( 1) B 1 - H 3 0.00171 0.43845 30. BD*( 1) B 1 - H 4 0.00171 0.43834 ------------------------------- Total Lewis 7.99444 ( 99.9305%) Valence non-Lewis 0.00514 ( 0.0643%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-7-36-2\SP\RB3LYP\6-31G(d,p)\B1H3\SCAN-USER-1\22-Jan-2014\ 0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\BH3 Optimisati on\\0,1\B,0,0.,0.0000407,0.\H,0,1.19211734,0.02305788,0.\H,0,-0.616189 63,1.02075645,0.\H,0,-0.5759277,-1.04401785,0.\\Version=ES64L-G09RevD. 01\State=1-A'\HF=-26.6153237\RMSD=2.170e-09\Dipole=0.0000002,0.0000793 ,0.\Quadrupole=-0.5054495,-0.5054899,1.0109394,-0.0002165,0.,0.\PG=CS [SG(B1H3)]\\@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 11.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 22 17:56:02 2014.