Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5028. 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 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_PH3BH3_MO.chk Default route: MaxDisk=10GB --------------------------------------------------- # 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; ------------- NPA_PH3BH3_MO ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.22914 0.91566 0.83891 H -1.22887 0.2688 -1.21254 H -1.22907 -1.18444 0.37338 H 1.68327 -0.86556 -0.7931 H 1.68332 1.11961 -0.35307 H 1.68358 -0.25404 1.14607 P -0.55858 0. 0.00002 B 1.40312 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.229143 0.915660 0.838914 2 1 0 -1.228872 0.268804 -1.212541 3 1 0 -1.229067 -1.184439 0.373385 4 1 0 1.683274 -0.865558 -0.793102 5 1 0 1.683323 1.119607 -0.353067 6 1 0 1.683577 -0.254043 1.146072 7 15 0 -0.558581 -0.000004 0.000022 8 5 0 1.403125 0.000004 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.151020 0.000000 3 H 2.151077 2.151064 0.000000 4 H 3.783965 3.153300 3.153428 0.000000 5 H 3.153550 3.153322 3.783963 2.033350 0.000000 6 H 3.153806 3.784017 3.153756 2.033310 2.033306 7 P 1.411323 1.411331 1.411325 2.530641 2.530679 8 B 2.910504 2.910313 2.910456 1.206936 1.206930 6 7 8 6 H 0.000000 7 P 2.530858 0.000000 8 B 1.206926 1.961706 0.000000 Stoichiometry BH6P Framework group C1[X(BH6P)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.229143 -0.915660 -0.838914 2 1 0 -1.228872 -0.268804 1.212541 3 1 0 -1.229067 1.184439 -0.373385 4 1 0 1.683274 0.865558 0.793102 5 1 0 1.683323 -1.119607 0.353067 6 1 0 1.683577 0.254043 -1.146072 7 15 0 -0.558581 0.000003 -0.000022 8 5 0 1.403125 -0.000004 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 57.2343906 10.3383543 10.3383041 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 122 primitive gaussians, 64 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 58.7630245913 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 64 RedAO= T EigKep= 7.89D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=3081597. 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) = -369.793759895 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -77.13837 -6.68880 -6.61157 -4.77353 -4.77353 Alpha occ. eigenvalues -- -4.76983 -0.70348 -0.49827 -0.43942 -0.43941 Alpha occ. eigenvalues -- -0.31649 -0.29960 -0.29960 Alpha virt. eigenvalues -- 0.02230 0.02232 0.05749 0.07249 0.17873 Alpha virt. eigenvalues -- 0.17873 0.18949 0.26025 0.26025 0.28988 Alpha virt. eigenvalues -- 0.40972 0.44685 0.44686 0.46748 0.62482 Alpha virt. eigenvalues -- 0.62484 0.65222 0.65222 0.77720 0.90094 Alpha virt. eigenvalues -- 0.91667 0.91667 0.94773 1.05491 1.10642 Alpha virt. eigenvalues -- 1.10643 1.31601 1.31604 1.73623 1.73625 Alpha virt. eigenvalues -- 1.79704 1.91604 1.99764 1.99765 2.05753 Alpha virt. eigenvalues -- 2.15675 2.15676 2.23360 2.34560 2.34561 Alpha virt. eigenvalues -- 2.40176 2.55632 2.63868 2.63870 2.77884 Alpha virt. eigenvalues -- 2.77887 3.02627 3.23359 3.23361 3.52949 Alpha virt. eigenvalues -- 3.65424 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -77.13837 -6.68880 -6.61157 -4.77353 -4.77353 1 1 H 1S 0.00020 -0.00013 -0.00104 0.00011 0.00165 2 2S -0.00063 -0.00111 0.00376 -0.00011 -0.00160 3 3PX -0.00008 -0.00012 0.00013 0.00002 0.00031 4 3PY -0.00011 -0.00002 0.00016 -0.00024 0.00023 5 3PZ -0.00010 -0.00002 0.00015 0.00029 0.00018 6 2 H 1S 0.00020 -0.00013 -0.00104 0.00137 -0.00092 7 2S -0.00063 -0.00111 0.00377 -0.00133 0.00089 8 3PX -0.00008 -0.00012 0.00013 0.00026 -0.00017 9 3PY -0.00003 -0.00001 0.00005 -0.00015 -0.00034 10 3PZ 0.00015 0.00003 -0.00021 -0.00028 0.00009 11 3 H 1S 0.00020 -0.00013 -0.00104 -0.00149 -0.00073 12 2S -0.00063 -0.00111 0.00376 0.00144 0.00070 13 3PX -0.00008 -0.00012 0.00013 -0.00028 -0.00014 14 3PY 0.00015 0.00003 -0.00021 0.00030 0.00002 15 3PZ -0.00005 -0.00001 0.00007 0.00008 -0.00036 16 4 H 1S -0.00001 -0.00051 -0.00010 0.00000 -0.00004 17 2S -0.00040 0.00487 0.00182 0.00009 0.00125 18 3PX 0.00003 -0.00010 -0.00017 -0.00002 -0.00023 19 3PY 0.00003 -0.00015 -0.00010 0.00004 -0.00004 20 3PZ 0.00003 -0.00014 -0.00009 -0.00005 -0.00003 21 5 H 1S -0.00001 -0.00051 -0.00010 0.00003 0.00002 22 2S -0.00040 0.00487 0.00182 -0.00113 -0.00055 23 3PX 0.00003 -0.00010 -0.00017 0.00021 0.00010 24 3PY -0.00004 0.00020 0.00013 -0.00005 0.00000 25 3PZ 0.00001 -0.00006 -0.00004 -0.00002 0.00006 26 6 H 1S -0.00001 -0.00051 -0.00010 -0.00003 0.00002 27 2S -0.00040 0.00487 0.00182 0.00104 -0.00070 28 3PX 0.00003 -0.00010 -0.00017 -0.00019 0.00013 29 3PY 0.00001 -0.00004 -0.00003 0.00003 0.00006 30 3PZ -0.00004 0.00020 0.00014 0.00005 -0.00001 31 7 P 1S 0.99625 -0.00024 -0.27410 0.00000 0.00000 32 2S 0.01417 0.00072 1.02338 0.00000 0.00000 33 2PX 0.00000 0.00004 -0.00579 -0.00008 0.00007 34 2PY 0.00000 0.00000 0.00000 0.71841 0.68378 35 2PZ 0.00000 0.00000 0.00000 -0.68378 0.71841 36 3S -0.02716 -0.00055 0.07962 0.00000 0.00000 37 3PX -0.00022 0.00028 0.00034 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.02088 0.01987 39 3PZ 0.00000 0.00000 0.00000 -0.01987 0.02088 40 4S 0.00519 0.01061 -0.02461 0.00000 0.00000 41 4PX -0.00010 0.00379 0.00063 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 -0.00650 -0.00618 43 4PZ 0.00000 0.00000 0.00000 0.00618 -0.00650 44 5XX 0.00943 -0.00046 -0.01927 0.00000 0.00000 45 5YY 0.00951 -0.00009 -0.01927 0.00055 -0.00009 46 5ZZ 0.00951 -0.00009 -0.01927 -0.00055 0.00009 47 5XY 0.00000 0.00000 0.00000 -0.00086 -0.00082 48 5XZ 0.00000 0.00000 0.00000 0.00082 -0.00086 49 5YZ 0.00000 0.00000 0.00000 -0.00010 -0.00064 50 8 B 1S 0.00001 0.99310 -0.00093 0.00000 0.00000 51 2S 0.00010 0.05852 -0.00014 0.00000 0.00000 52 2PX -0.00019 -0.00186 0.00082 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 -0.00027 -0.00026 54 2PZ 0.00000 0.00000 0.00000 0.00026 -0.00027 55 3S 0.00035 -0.03166 -0.00028 0.00000 0.00000 56 3PX 0.00027 0.00436 -0.00183 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 -0.00007 -0.00006 58 3PZ 0.00000 0.00000 0.00000 0.00006 -0.00007 59 4XX -0.00003 -0.00933 -0.00044 0.00000 0.00000 60 4YY 0.00005 -0.00912 -0.00019 0.00013 -0.00002 61 4ZZ 0.00005 -0.00912 -0.00019 -0.00013 0.00002 62 4XY 0.00000 0.00000 0.00000 0.00029 0.00027 63 4XZ 0.00000 0.00000 0.00000 -0.00027 0.00029 64 4YZ 0.00000 0.00000 0.00000 -0.00002 -0.00016 6 7 8 9 10 O O O O O Eigenvalues -- -4.76983 -0.70348 -0.49827 -0.43942 -0.43941 1 1 H 1S 0.00077 0.12390 -0.07301 -0.19839 -0.18977 2 2S -0.00146 0.05659 -0.05815 -0.19250 -0.18415 3 3PX -0.00025 0.00547 0.00009 -0.00531 -0.00508 4 3PY 0.00018 0.00764 -0.00338 -0.00280 -0.00736 5 3PZ 0.00017 0.00700 -0.00309 -0.00726 -0.00183 6 2 H 1S 0.00077 0.12390 -0.07296 -0.06516 0.26671 7 2S -0.00146 0.05659 -0.05811 -0.06323 0.25880 8 3PX -0.00025 0.00547 0.00010 -0.00174 0.00714 9 3PY 0.00005 0.00224 -0.00099 0.00426 0.00319 10 3PZ -0.00024 -0.01012 0.00447 0.00329 -0.00889 11 3 H 1S 0.00077 0.12390 -0.07300 0.26355 -0.07691 12 2S -0.00146 0.05659 -0.05814 0.25573 -0.07463 13 3PX -0.00025 0.00547 0.00009 0.00705 -0.00206 14 3PY -0.00024 -0.00989 0.00437 -0.00840 0.00402 15 3PZ 0.00007 0.00312 -0.00138 0.00412 0.00377 16 4 H 1S 0.00009 0.01980 0.12790 0.02483 0.02374 17 2S 0.00253 0.00615 0.09130 0.02378 0.02273 18 3PX -0.00024 -0.00144 -0.00347 -0.00146 -0.00140 19 3PY -0.00003 -0.00117 -0.00587 0.00006 -0.00113 20 3PZ -0.00002 -0.00107 -0.00538 -0.00114 0.00021 21 5 H 1S 0.00009 0.01979 0.12790 -0.03299 0.00961 22 2S 0.00253 0.00615 0.09129 -0.03159 0.00920 23 3PX -0.00024 -0.00144 -0.00347 0.00194 -0.00057 24 3PY 0.00003 0.00152 0.00760 -0.00081 0.00063 25 3PZ -0.00001 -0.00048 -0.00240 0.00063 0.00108 26 6 H 1S 0.00009 0.01979 0.12789 0.00815 -0.03340 27 2S 0.00253 0.00615 0.09129 0.00781 -0.03198 28 3PX -0.00024 -0.00144 -0.00347 -0.00048 0.00197 29 3PY -0.00001 -0.00034 -0.00172 0.00115 0.00051 30 3PZ 0.00004 0.00155 0.00778 0.00050 -0.00089 31 7 P 1S -0.00157 0.06620 -0.00235 0.00000 0.00000 32 2S 0.00598 -0.30033 0.00963 0.00000 0.00000 33 2PX 0.99165 0.02726 -0.12334 0.00000 -0.00001 34 2PY 0.00001 0.00000 0.00000 -0.18997 -0.00408 35 2PZ -0.00011 -0.00001 -0.00001 0.00408 -0.18997 36 3S -0.00003 0.63022 -0.02908 0.00001 -0.00001 37 3PX 0.02978 -0.06421 0.30379 0.00000 0.00001 38 3PY 0.00000 0.00000 0.00000 0.47528 0.01021 39 3PZ 0.00000 0.00001 0.00003 -0.01021 0.47528 40 4S 0.00462 0.18101 0.02170 0.00000 0.00001 41 4PX -0.00794 -0.00715 0.07402 0.00000 0.00000 42 4PY 0.00000 0.00000 0.00000 0.10314 0.00222 43 4PZ 0.00000 0.00000 0.00001 -0.00221 0.10314 44 5XX 0.00058 -0.00673 0.03252 0.00000 -0.00002 45 5YY -0.00031 -0.00675 -0.01403 0.02661 -0.03318 46 5ZZ -0.00031 -0.00676 -0.01403 -0.02661 0.03319 47 5XY 0.00000 0.00000 0.00000 -0.05677 -0.00122 48 5XZ 0.00000 0.00000 0.00000 0.00122 -0.05676 49 5YZ 0.00000 0.00000 0.00000 -0.03830 -0.03072 50 8 B 1S 0.00004 -0.04331 -0.17461 0.00000 0.00002 51 2S 0.00218 0.06546 0.27897 0.00000 -0.00004 52 2PX 0.00137 -0.05243 -0.03579 0.00000 -0.00001 53 2PY 0.00000 0.00000 0.00000 0.05970 0.00128 54 2PZ 0.00000 0.00000 0.00001 -0.00128 0.05970 55 3S -0.00787 0.03779 0.19656 -0.00001 -0.00004 56 3PX 0.00178 -0.00570 -0.00979 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00566 0.00012 58 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00567 59 4XX -0.00152 0.01048 0.00232 0.00000 0.00000 60 4YY 0.00015 -0.00142 0.00464 -0.00091 0.00113 61 4ZZ 0.00015 -0.00142 0.00464 0.00091 -0.00113 62 4XY 0.00000 0.00000 0.00000 -0.00361 -0.00008 63 4XZ 0.00000 0.00000 0.00000 0.00008 -0.00361 64 4YZ 0.00000 0.00000 0.00000 0.00131 0.00105 11 12 13 14 15 O O O V V Eigenvalues -- -0.31649 -0.29960 -0.29960 0.02230 0.02232 1 1 H 1S -0.07525 0.07224 0.03518 0.12057 0.14261 2 2S -0.08776 0.14623 0.07117 0.72761 0.86076 3 3PX 0.00436 0.00035 0.00017 -0.00493 -0.00584 4 3PY -0.00289 0.00111 0.00133 -0.00912 0.00876 5 3PZ -0.00265 0.00164 -0.00006 0.01100 -0.00833 6 2 H 1S -0.07530 -0.00568 -0.08010 -0.18379 0.03309 7 2S -0.08786 -0.01150 -0.16213 -1.10930 0.19972 8 3PX 0.00436 -0.00003 -0.00039 0.00751 -0.00135 9 3PY -0.00085 -0.00105 -0.00039 0.00300 0.01799 10 3PZ 0.00383 -0.00008 0.00210 0.00176 0.00379 11 3 H 1S -0.07526 -0.06655 0.04502 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0.00000 0.00000 32 2S -0.10420 0.00001 0.00006 0.00002 -0.00001 33 2PX -0.17539 0.00001 0.00008 -0.00001 0.00001 34 2PY 0.00000 0.01143 -0.00340 0.00657 -0.16419 35 2PZ 0.00003 0.00340 0.01143 -0.16418 -0.00657 36 3S 0.28119 -0.00003 -0.00015 -0.00003 0.00004 37 3PX 0.45870 -0.00004 -0.00022 0.00006 -0.00002 38 3PY 0.00000 -0.03241 0.00963 -0.01981 0.49527 39 3PZ -0.00007 -0.00964 -0.03242 0.49524 0.01981 40 4S 0.17331 -0.00002 -0.00009 -0.00023 0.00004 41 4PX 0.21261 -0.00001 -0.00009 -0.00022 -0.00008 42 4PY -0.00001 0.08072 -0.02399 -0.04617 1.15425 43 4PZ 0.00000 0.02400 0.08069 1.15420 0.04616 44 5XX 0.00835 0.00000 0.00000 0.00007 0.00001 45 5YY -0.01006 -0.00647 0.01692 0.08453 -0.05967 46 5ZZ -0.01007 0.00647 -0.01691 -0.08460 0.05966 47 5XY 0.00000 0.05037 -0.01497 -0.00372 0.09318 48 5XZ 0.00002 0.01497 0.05036 0.09314 0.00374 49 5YZ 0.00000 0.01953 0.00747 0.06889 0.09762 50 8 B 1S 0.06226 0.00000 -0.00002 -0.00003 0.00000 51 2S -0.08463 0.00000 0.00003 0.00002 0.00000 52 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0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 8 B 1S -0.00011 -0.00117 0.00000 0.00000 0.00087 51 2S 0.00243 0.01901 0.00000 0.00000 0.00209 52 2PX 0.04135 0.07637 0.00000 0.00000 0.02389 53 2PY 0.00000 0.00000 0.00243 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00243 0.00000 55 3S -0.01253 -0.00535 0.00000 0.00000 -0.01314 56 3PX 0.02074 0.01988 0.00000 0.00000 0.01265 57 3PY 0.00000 0.00000 -0.00081 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 -0.00081 0.00000 59 4XX 0.00521 0.00737 0.00000 0.00000 0.00315 60 4YY -0.00046 -0.00082 0.00000 0.00000 -0.00079 61 4ZZ -0.00046 -0.00082 0.00000 0.00000 -0.00079 62 4XY 0.00000 0.00000 0.00032 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00032 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4PX 0.10162 42 4PY 0.00000 0.03563 43 4PZ 0.00000 0.00000 0.03562 44 5XX 0.00000 0.00000 0.00000 0.00327 45 5YY 0.00000 0.00000 0.00000 -0.00002 0.00589 46 5ZZ 0.00000 0.00000 0.00000 -0.00002 -0.00089 47 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 8 B 1S 0.00089 0.00000 0.00000 -0.00011 0.00000 51 2S 0.00233 0.00000 0.00000 0.00288 -0.00027 52 2PX 0.02543 0.00000 0.00000 0.00171 -0.00050 53 2PY 0.00000 0.01327 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.01327 0.00000 0.00000 55 3S -0.01988 0.00000 0.00000 0.00257 -0.00048 56 3PX 0.00673 0.00000 0.00000 0.00061 -0.00056 57 3PY 0.00000 0.01087 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.01087 0.00000 0.00000 59 4XX 0.00424 0.00000 0.00000 0.00015 -0.00004 60 4YY -0.00151 0.00000 0.00000 0.00001 0.00001 61 4ZZ -0.00151 0.00000 0.00000 0.00001 0.00000 62 4XY 0.00000 0.00008 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00008 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 5ZZ 0.00589 47 5XY 0.00000 0.01197 48 5XZ 0.00000 0.00000 0.01197 49 5YZ 0.00000 0.00000 0.00000 0.00570 50 8 B 1S 0.00000 0.00000 0.00000 0.00000 2.04497 51 2S -0.00027 0.00000 0.00000 0.00000 0.00058 52 2PX -0.00050 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00269 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00269 0.00000 0.00000 55 3S -0.00049 0.00000 0.00000 0.00000 -0.03036 56 3PX -0.00056 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00182 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00182 0.00000 0.00000 59 4XX -0.00004 0.00000 0.00000 0.00000 -0.00155 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00191 61 4ZZ 0.00001 0.00000 0.00000 0.00000 -0.00191 62 4XY 0.00000 -0.00005 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00005 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 51 52 53 54 55 51 2S 0.18540 52 2PX 0.00000 0.15924 53 2PY 0.00000 0.00000 0.28757 54 2PZ 0.00000 0.00000 0.00000 0.28758 55 3S 0.11474 0.00000 0.00000 0.00000 0.12405 56 3PX 0.00000 0.02196 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.06327 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.06328 0.00000 59 4XX -0.00204 0.00000 0.00000 0.00000 -0.00326 60 4YY 0.00236 0.00000 0.00000 0.00000 0.00352 61 4ZZ 0.00236 0.00000 0.00000 0.00000 0.00352 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.00793 57 3PY 0.00000 0.03628 58 3PZ 0.00000 0.00000 0.03629 59 4XX 0.00000 0.00000 0.00000 0.00175 60 4YY 0.00000 0.00000 0.00000 -0.00014 0.00133 61 4ZZ 0.00000 0.00000 0.00000 -0.00014 -0.00013 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00133 62 4XY 0.00000 0.00003 63 4XZ 0.00000 0.00000 0.00003 64 4YZ 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 H 1S 0.51182 2 2S 0.46398 3 3PX 0.00258 4 3PY 0.00338 5 3PZ 0.00296 6 2 H 1S 0.51181 7 2S 0.46397 8 3PX 0.00258 9 3PY 0.00100 10 3PZ 0.00534 11 3 H 1S 0.51182 12 2S 0.46398 13 3PX 0.00258 14 3PY 0.00513 15 3PZ 0.00121 16 4 H 1S 0.51275 17 2S 0.54896 18 3PX 0.00141 19 3PY 0.00262 20 3PZ 0.00238 21 5 H 1S 0.51276 22 2S 0.54895 23 3PX 0.00141 24 3PY 0.00365 25 3PZ 0.00135 26 6 H 1S 0.51275 27 2S 0.54894 28 3PX 0.00141 29 3PY 0.00123 30 3PZ 0.00377 31 7 P 1S 1.99858 32 2S 1.98953 33 2PX 1.99011 34 2PY 1.98904 35 2PZ 1.98904 36 3S 1.27287 37 3PX 0.94757 38 3PY 0.75957 39 3PZ 0.75957 40 4S 0.32777 41 4PX 0.26971 42 4PY 0.18704 43 4PZ 0.18704 44 5XX -0.00744 45 5YY -0.00718 46 5ZZ -0.00718 47 5XY 0.03941 48 5XZ 0.03940 49 5YZ 0.02006 50 8 B 1S 1.99197 51 2S 0.52905 52 2PX 0.37147 53 2PY 0.60681 54 2PZ 0.60681 55 3S 0.40983 56 3PX 0.08754 57 3PY 0.22583 58 3PZ 0.22587 59 4XX 0.00479 60 4YY 0.01354 61 4ZZ 0.01353 62 4XY 0.00034 63 4XZ 0.00034 64 4YZ 0.00930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.714540 -0.025756 -0.025754 0.001619 -0.001637 -0.001636 2 H -0.025756 0.714510 -0.025753 -0.001638 -0.001638 0.001618 3 H -0.025754 -0.025753 0.714532 -0.001638 0.001619 -0.001636 4 H 0.001619 -0.001638 -0.001638 0.725938 -0.014525 -0.014526 5 H -0.001637 -0.001638 0.001619 -0.014525 0.725939 -0.014527 6 H -0.001636 0.001618 -0.001636 -0.014526 -0.014527 0.725905 7 P 0.335190 0.335215 0.335196 -0.032644 -0.032652 -0.032650 8 B -0.011847 -0.011854 -0.011849 0.405535 0.405542 0.405561 7 8 1 H 0.335190 -0.011847 2 H 0.335215 -0.011854 3 H 0.335196 -0.011849 4 H -0.032644 0.405535 5 H -0.032652 0.405542 6 H -0.032650 0.405561 7 P 13.564145 0.272696 8 B 0.272696 3.643230 Mulliken charges: 1 1 H 0.015282 2 H 0.015296 3 H 0.015283 4 H -0.068122 5 H -0.068121 6 H -0.068110 7 P 0.255504 8 B -0.097013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 P 0.301366 8 B -0.301366 Electronic spatial extent (au): = 183.7755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0701 Y= 0.0000 Z= 0.0000 Tot= 4.0701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.7103 YY= -23.0147 ZZ= -23.0148 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4637 YY= 1.2319 ZZ= 1.2318 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.5190 YYY= 0.2893 ZZZ= 0.3767 XYY= -6.3256 XXY= 0.0000 XXZ= -0.0002 XZZ= -6.3256 YZZ= -0.2892 YYZ= -0.3770 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.4867 YYYY= -52.1330 ZZZZ= -52.1317 XXXY= 0.0002 XXXZ= 0.0009 YYYX= -0.2822 YYYZ= 0.0000 ZZZX= -0.3681 ZZZY= -0.0003 XXYY= -43.0549 XXZZ= -43.0552 YYZZ= -17.3777 XXYZ= 0.0001 YYXZ= 0.3679 ZZXY= 0.2824 N-N= 5.876302459127D+01 E-N=-9.928520561899D+02 KE= 3.682434538422D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -77.138369 106.045105 2 O -6.688798 10.797861 3 O -6.611569 15.681724 4 O -4.773529 14.710436 5 O -4.773529 14.710436 6 O -4.769830 14.707271 7 O -0.703476 1.620174 8 O -0.498271 1.009350 9 O -0.439421 1.080940 10 O -0.439414 1.080939 11 O -0.316493 1.276155 12 O -0.299605 0.700664 13 O -0.299595 0.700670 14 V 0.022305 1.081534 15 V 0.022320 1.081583 16 V 0.057488 0.892188 17 V 0.072495 1.577356 18 V 0.178725 0.657822 19 V 0.178731 0.657810 20 V 0.189486 0.973322 21 V 0.260249 1.633065 22 V 0.260249 1.633094 23 V 0.289878 1.515793 24 V 0.409720 1.308597 25 V 0.446847 1.447519 26 V 0.446856 1.447496 27 V 0.467483 1.762981 28 V 0.624818 1.749946 29 V 0.624844 1.749901 30 V 0.652218 1.766250 31 V 0.652223 1.766255 32 V 0.777202 2.116617 33 V 0.900937 2.384344 34 V 0.916668 2.070065 35 V 0.916672 2.070074 36 V 0.947735 1.562495 37 V 1.054914 2.629731 38 V 1.106419 2.544706 39 V 1.106431 2.544786 40 V 1.316010 2.244241 41 V 1.316044 2.244359 42 V 1.736232 2.725732 43 V 1.736249 2.725760 44 V 1.797041 3.103814 45 V 1.916040 2.760280 46 V 1.997641 2.848998 47 V 1.997652 2.849016 48 V 2.057532 2.771633 49 V 2.156751 3.046496 50 V 2.156756 3.046502 51 V 2.233600 3.130150 52 V 2.345599 3.131045 53 V 2.345609 3.131058 54 V 2.401760 3.161714 55 V 2.556321 4.264757 56 V 2.638677 3.435266 57 V 2.638699 3.435332 58 V 2.778836 4.094253 59 V 2.778867 4.094274 60 V 3.026273 4.327183 61 V 3.233592 4.468048 62 V 3.233611 4.468068 63 V 3.529486 10.282483 64 V 3.654236 7.879904 Total kinetic energy from orbitals= 3.682434538422D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NPA_PH3BH3_MO Storage needed: 12664 in NPA, 16659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.97423 -0.14247 2 H 1 S Ryd( 2S) 0.00119 0.76813 3 H 1 px Ryd( 2p) 0.00015 2.21759 4 H 1 py Ryd( 2p) 0.00019 2.32976 5 H 1 pz Ryd( 2p) 0.00016 2.28699 6 H 2 S Val( 1S) 0.97422 -0.14247 7 H 2 S Ryd( 2S) 0.00119 0.76813 8 H 2 px Ryd( 2p) 0.00015 2.21748 9 H 2 py Ryd( 2p) 0.00006 2.08644 10 H 2 pz Ryd( 2p) 0.00030 2.53042 11 H 3 S Val( 1S) 0.97423 -0.14247 12 H 3 S Ryd( 2S) 0.00119 0.76813 13 H 3 px Ryd( 2p) 0.00015 2.21756 14 H 3 py Ryd( 2p) 0.00028 2.50902 15 H 3 pz Ryd( 2p) 0.00007 2.10776 16 H 4 S Val( 1S) 0.98762 0.03096 17 H 4 S Ryd( 2S) 0.00055 0.79204 18 H 4 px Ryd( 2p) 0.00011 2.30335 19 H 4 py Ryd( 2p) 0.00017 2.62259 20 H 4 pz Ryd( 2p) 0.00014 2.57122 21 H 5 S Val( 1S) 0.98762 0.03097 22 H 5 S Ryd( 2S) 0.00055 0.79204 23 H 5 px Ryd( 2p) 0.00011 2.30337 24 H 5 py Ryd( 2p) 0.00027 2.83819 25 H 5 pz Ryd( 2p) 0.00004 2.35561 26 H 6 S Val( 1S) 0.98761 0.03098 27 H 6 S Ryd( 2S) 0.00055 0.79203 28 H 6 px Ryd( 2p) 0.00011 2.30344 29 H 6 py Ryd( 2p) 0.00003 2.32992 30 H 6 pz Ryd( 2p) 0.00028 2.86384 31 P 7 S Cor( 1S) 2.00000 -76.43228 32 P 7 S Cor( 2S) 1.99893 -7.12321 33 P 7 S Val( 3S) 1.31438 -0.50254 34 P 7 S Ryd( 4S) 0.00064 0.47068 35 P 7 S Ryd( 5S) 0.00000 3.43211 36 P 7 px Cor( 2p) 1.99979 -4.76169 37 P 7 px Val( 3p) 1.16664 -0.12487 38 P 7 px Ryd( 4p) 0.00275 0.22327 39 P 7 py Cor( 2p) 1.99988 -4.76637 40 P 7 py Val( 3p) 0.97758 -0.14306 41 P 7 py Ryd( 4p) 0.00121 0.25995 42 P 7 pz Cor( 2p) 1.99988 -4.76637 43 P 7 pz Val( 3p) 0.97758 -0.14307 44 P 7 pz Ryd( 4p) 0.00121 0.25995 45 P 7 dxy Ryd( 3d) 0.01198 0.75872 46 P 7 dxz Ryd( 3d) 0.01198 0.75867 47 P 7 dyz Ryd( 3d) 0.00621 0.74009 48 P 7 dx2y2 Ryd( 3d) 0.00326 0.80593 49 P 7 dz2 Ryd( 3d) 0.00523 0.76208 50 B 8 S Cor( 1S) 1.99935 -6.59875 51 B 8 S Val( 2S) 0.91740 -0.03964 52 B 8 S Ryd( 3S) 0.00012 0.87729 53 B 8 S Ryd( 4S) 0.00003 3.57938 54 B 8 px Val( 2p) 0.68001 -0.00403 55 B 8 px Ryd( 3p) 0.00122 0.49710 56 B 8 py Val( 2p) 1.01247 0.06894 57 B 8 py Ryd( 3p) 0.00070 0.45180 58 B 8 pz Val( 2p) 1.01249 0.06894 59 B 8 pz Ryd( 3p) 0.00070 0.45180 60 B 8 dxy Ryd( 3d) 0.00003 1.58074 61 B 8 dxz Ryd( 3d) 0.00002 1.58082 62 B 8 dyz Ryd( 3d) 0.00090 1.97440 63 B 8 dx2y2 Ryd( 3d) 0.00100 1.91820 64 B 8 dz2 Ryd( 3d) 0.00094 1.95558 WARNING: 1 low occupancy (<1.9990e) core orbital found on P 7 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.02408 0.00000 0.97423 0.00169 0.97592 H 2 0.02409 0.00000 0.97422 0.00169 0.97591 H 3 0.02408 0.00000 0.97423 0.00169 0.97592 H 4 0.01141 0.00000 0.98762 0.00097 0.98859 H 5 0.01141 0.00000 0.98762 0.00097 0.98859 H 6 0.01142 0.00000 0.98761 0.00097 0.98858 P 7 0.52088 9.99848 4.43618 0.04446 14.47912 B 8 -0.62738 1.99935 3.62238 0.00565 5.62738 ======================================================================= * Total * 0.00000 11.99782 13.94408 0.05809 26.00000 Natural Population -------------------------------------------------------- Core 11.99782 ( 99.9819% of 12) Valence 13.94408 ( 99.6006% of 14) Natural Minimal Basis 25.94191 ( 99.7766% of 26) Natural Rydberg Basis 0.05809 ( 0.2234% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.97) H 2 1S( 0.97) H 3 1S( 0.97) H 4 1S( 0.99) H 5 1S( 0.99) H 6 1S( 0.99) P 7 [core]3S( 1.31)3p( 3.12)3d( 0.04)4p( 0.01) B 8 [core]2S( 0.92)2p( 2.70) 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 25.87093 0.12907 6 7 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals WARNING: 1 low occupancy (<1.9990e) core orbital found on P 7 -------------------------------------------------------- Core 11.99782 ( 99.982% of 12) Valence Lewis 13.87311 ( 99.094% of 14) ================== ============================ Total Lewis 25.87093 ( 99.504% of 26) ----------------------------------------------------- Valence non-Lewis 0.10742 ( 0.413% of 26) Rydberg non-Lewis 0.02166 ( 0.083% of 26) ================== ============================ Total non-Lewis 0.12907 ( 0.496% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99287) BD ( 1) H 1 - P 7 ( 48.08%) 0.6934* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0051 0.0093 0.0128 0.0117 ( 51.92%) 0.7205* P 7 s( 20.13%)p 3.92( 78.83%)d 0.05( 1.04%) 0.0000 0.0001 0.4486 -0.0049 0.0004 0.0000 -0.3632 -0.0029 0.0000 -0.5972 0.0154 0.0000 -0.5472 0.0141 0.0576 0.0528 0.0635 -0.0147 0.0021 2. (1.99287) BD ( 1) H 2 - P 7 ( 48.08%) 0.6934* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0051 0.0093 0.0038 -0.0169 ( 51.92%) 0.7205* P 7 s( 20.13%)p 3.92( 78.84%)d 0.05( 1.04%) 0.0000 0.0001 0.4486 -0.0049 0.0004 0.0000 -0.3630 -0.0029 0.0000 -0.1753 0.0045 0.0000 0.7908 -0.0204 0.0169 -0.0763 -0.0269 0.0169 0.0569 3. (1.99287) BD ( 1) H 3 - P 7 ( 48.08%) 0.6934* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0051 0.0093 -0.0166 0.0052 ( 51.92%) 0.7205* P 7 s( 20.13%)p 3.92( 78.83%)d 0.05( 1.04%) 0.0000 0.0001 0.4486 -0.0049 0.0004 0.0000 -0.3631 -0.0029 0.0000 0.7725 -0.0199 0.0000 -0.2435 0.0063 -0.0746 0.0235 -0.0365 -0.0380 -0.0383 4. (1.96750) BD ( 1) H 4 - B 8 ( 50.14%) 0.7081* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0009 -0.0081 -0.0124 -0.0113 ( 49.86%) 0.7061* B 8 s( 27.64%)p 2.62( 72.28%)d 0.00( 0.08%) -0.0001 0.5257 -0.0011 0.0010 0.2376 0.0155 0.6017 -0.0008 0.5514 -0.0008 -0.0011 -0.0010 0.0242 -0.0132 0.0052 5. (1.96751) BD ( 1) H 5 - B 8 ( 50.14%) 0.7081* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0009 -0.0081 0.0160 -0.0050 ( 49.86%) 0.7061* B 8 s( 27.64%)p 2.61( 72.28%)d 0.00( 0.08%) -0.0001 0.5257 -0.0011 0.0010 0.2376 0.0155 -0.7784 0.0011 0.2455 -0.0003 0.0014 -0.0004 -0.0139 -0.0221 -0.0102 6. (1.96753) BD ( 1) H 6 - B 8 ( 50.14%) 0.7081* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0009 -0.0081 -0.0036 0.0164 ( 49.86%) 0.7061* B 8 s( 27.64%)p 2.61( 72.28%)d 0.00( 0.08%) -0.0001 0.5258 -0.0011 0.0010 0.2378 0.0155 0.1766 -0.0002 -0.7968 0.0011 -0.0003 0.0014 -0.0103 -0.0011 0.0261 7. (1.99197) BD ( 1) P 7 - B 8 ( 66.07%) 0.8128* P 7 s( 39.58%)p 1.52( 60.30%)d 0.00( 0.13%) 0.0000 0.0002 0.6291 0.0077 -0.0008 0.0000 0.7754 0.0405 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0308 -0.0178 ( 33.93%) 0.5825* B 8 s( 16.98%)p 4.88( 82.94%)d 0.00( 0.08%) 0.0003 0.4120 0.0041 -0.0051 -0.9106 0.0138 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0249 -0.0144 8. (2.00000) CR ( 1) P 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99893) CR ( 2) P 7 s(100.00%) 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99979) CR ( 3) P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99988) CR ( 4) P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99988) CR ( 5) P 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99934) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (0.00125) RY*( 1) H 1 s( 97.09%)p 0.03( 2.91%) -0.0082 0.9853 0.1190 0.0901 0.0826 15. (0.00007) RY*( 2) H 1 s( 0.35%)p99.99( 99.65%) 16. (0.00004) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 17. (0.00001) RY*( 4) H 1 s( 2.59%)p37.55( 97.41%) 18. (0.00125) RY*( 1) H 2 s( 97.09%)p 0.03( 2.91%) -0.0082 0.9853 0.1190 0.0264 -0.1193 19. (0.00007) RY*( 2) H 2 s( 0.35%)p99.99( 99.65%) 20. (0.00004) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 21. (0.00001) RY*( 4) H 2 s( 2.59%)p37.55( 97.41%) 22. (0.00125) RY*( 1) H 3 s( 97.09%)p 0.03( 2.91%) -0.0082 0.9853 0.1190 -0.1165 0.0367 23. (0.00007) RY*( 2) H 3 s( 0.35%)p99.99( 99.65%) 24. (0.00004) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 25. (0.00001) RY*( 4) H 3 s( 2.59%)p37.55( 97.41%) 26. (0.00059) RY*( 1) H 4 s( 92.11%)p 0.09( 7.89%) -0.0015 0.9597 -0.2652 0.0683 0.0625 27. (0.00002) RY*( 2) H 4 s( 7.10%)p13.08( 92.90%) 28. (0.00001) RY*( 3) H 4 s( 0.45%)p99.99( 99.55%) 29. (0.00001) RY*( 4) H 4 s( 0.37%)p99.99( 99.63%) 30. (0.00059) RY*( 1) H 5 s( 92.11%)p 0.09( 7.89%) -0.0015 0.9597 -0.2652 -0.0883 0.0278 31. (0.00002) RY*( 2) H 5 s( 7.66%)p12.05( 92.34%) 32. (0.00002) RY*( 3) H 5 s( 0.13%)p99.99( 99.87%) 33. (0.00000) RY*( 4) H 5 s( 0.14%)p99.99( 99.86%) 34. (0.00059) RY*( 1) H 6 s( 92.11%)p 0.09( 7.89%) -0.0015 0.9597 -0.2652 0.0201 -0.0905 35. (0.00002) RY*( 2) H 6 s( 7.73%)p11.94( 92.27%) 36. (0.00002) RY*( 3) H 6 s( 0.07%)p99.99( 99.93%) 37. (0.00000) RY*( 4) H 6 s( 0.14%)p99.99( 99.86%) 38. (0.00626) RY*( 1) P 7 s( 0.00%)p 1.00( 13.34%)d 6.49( 86.66%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1196 0.3451 0.0000 0.0005 0.0014 0.8637 0.0035 0.2764 0.1052 0.1821 39. (0.00625) RY*( 2) P 7 s( 0.00%)p 1.00( 13.34%)d 6.50( 86.66%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0005 0.0013 0.0000 -0.1196 -0.3451 0.0035 -0.8637 -0.2103 0.1381 0.2395 40. (0.00110) RY*( 3) P 7 s( 43.47%)p 1.08( 47.13%)d 0.22( 9.39%) 0.0000 0.0000 -0.0125 0.6589 0.0207 0.0000 -0.0182 0.6863 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 0.0000 -0.2654 0.1532 41. (0.00003) RY*( 4) P 7 s( 38.12%)p 1.39( 52.79%)d 0.24( 9.09%) 42. (0.00000) RY*( 5) P 7 s( 0.00%)p 1.00( 86.32%)d 0.16( 13.68%) 43. (0.00000) RY*( 6) P 7 s( 99.97%)p 0.00( 0.02%)d 0.00( 0.00%) 44. (0.00000) RY*( 7) P 7 s( 0.00%)p 1.00( 86.31%)d 0.16( 13.69%) 45. (0.00000) RY*( 8) P 7 s( 0.00%)p 1.00( 1.87%)d52.43( 98.13%) 46. (0.00000) RY*( 9) P 7 s( 14.10%)p 0.04( 0.59%)d 6.05( 85.31%) 47. (0.00000) RY*(10) P 7 s( 4.37%)p 0.34( 1.48%)d21.54( 94.15%) 48. (0.00073) RY*( 1) B 8 s( 0.00%)p 1.00( 95.89%)d 0.04( 4.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0043 0.9792 0.0000 0.0000 -0.1715 0.0000 -0.0857 -0.0329 -0.0569 49. (0.00073) RY*( 2) B 8 s( 0.00%)p 1.00( 95.89%)d 0.04( 4.11%) 0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0043 0.9792 0.0000 -0.1716 -0.0657 0.0429 0.0742 50. (0.00044) RY*( 3) B 8 s( 5.40%)p17.19( 92.85%)d 0.32( 1.75%) 0.0000 -0.0304 0.2225 -0.0598 -0.0020 0.9636 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 -0.1145 0.0661 51. (0.00010) RY*( 4) B 8 s( 88.86%)p 0.06( 5.02%)d 0.07( 6.13%) 52. (0.00000) RY*( 5) B 8 s( 98.02%)p 0.02( 1.58%)d 0.00( 0.40%) 53. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 2.98%)d32.58( 97.02%) 54. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 2.98%)d32.57( 97.02%) 55. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 1.22%)d80.96( 98.78%) 56. (0.00000) RY*( 9) B 8 s( 6.08%)p 0.12( 0.72%)d15.32( 93.20%) 57. (0.00000) RY*(10) B 8 s( 1.73%)p 0.63( 1.10%)d56.01( 97.17%) 58. (0.03147) BD*( 1) H 1 - P 7 ( 51.92%) 0.7205* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0051 0.0093 0.0128 0.0117 ( 48.08%) -0.6934* P 7 s( 20.13%)p 3.92( 78.83%)d 0.05( 1.04%) 0.0000 0.0001 0.4486 -0.0049 0.0004 0.0000 -0.3632 -0.0029 0.0000 -0.5972 0.0154 0.0000 -0.5472 0.0141 0.0576 0.0528 0.0635 -0.0147 0.0021 59. (0.03146) BD*( 1) H 2 - P 7 ( 51.92%) 0.7205* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0051 0.0093 0.0038 -0.0169 ( 48.08%) -0.6934* P 7 s( 20.13%)p 3.92( 78.84%)d 0.05( 1.04%) 0.0000 0.0001 0.4486 -0.0049 0.0004 0.0000 -0.3630 -0.0029 0.0000 -0.1753 0.0045 0.0000 0.7908 -0.0204 0.0169 -0.0763 -0.0269 0.0169 0.0569 60. (0.03147) BD*( 1) H 3 - P 7 ( 51.92%) 0.7205* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0051 0.0093 -0.0166 0.0052 ( 48.08%) -0.6934* P 7 s( 20.13%)p 3.92( 78.83%)d 0.05( 1.04%) 0.0000 0.0001 0.4486 -0.0049 0.0004 0.0000 -0.3631 -0.0029 0.0000 0.7725 -0.0199 0.0000 -0.2435 0.0063 -0.0746 0.0235 -0.0365 -0.0380 -0.0383 61. (0.00282) BD*( 1) H 4 - B 8 ( 49.86%) 0.7061* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0009 0.0081 0.0124 0.0113 ( 50.14%) -0.7081* B 8 s( 27.64%)p 2.62( 72.28%)d 0.00( 0.08%) 0.0001 -0.5257 0.0011 -0.0010 -0.2376 -0.0155 -0.6017 0.0008 -0.5514 0.0008 0.0011 0.0010 -0.0242 0.0132 -0.0052 62. (0.00282) BD*( 1) H 5 - B 8 ( 49.86%) 0.7061* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0009 0.0081 -0.0160 0.0050 ( 50.14%) -0.7081* B 8 s( 27.64%)p 2.61( 72.28%)d 0.00( 0.08%) 0.0001 -0.5257 0.0011 -0.0010 -0.2376 -0.0155 0.7784 -0.0011 -0.2455 0.0003 -0.0014 0.0004 0.0139 0.0221 0.0102 63. (0.00282) BD*( 1) H 6 - B 8 ( 49.86%) 0.7061* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0009 0.0081 0.0036 -0.0164 ( 50.14%) -0.7081* B 8 s( 27.64%)p 2.61( 72.28%)d 0.00( 0.08%) 0.0001 -0.5258 0.0011 -0.0010 -0.2378 -0.0155 -0.1766 0.0002 0.7968 -0.0011 0.0003 -0.0014 0.0103 0.0011 -0.0261 64. (0.00457) BD*( 1) P 7 - B 8 ( 33.93%) 0.5825* P 7 s( 39.58%)p 1.52( 60.30%)d 0.00( 0.13%) 0.0000 -0.0002 -0.6291 -0.0077 0.0008 0.0000 -0.7754 -0.0405 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0308 0.0178 ( 66.07%) -0.8128* B 8 s( 16.98%)p 4.88( 82.94%)d 0.00( 0.08%) -0.0003 -0.4120 -0.0041 0.0051 0.9106 -0.0138 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0249 0.0144 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 ======================================================================================== 1. BD ( 1) H 1 - P 7 53.5 53.8 -- -- -- 127.8 237.8 3.5 2. BD ( 1) H 2 - P 7 149.2 21.9 -- -- -- 27.7 205.0 3.5 3. BD ( 1) H 3 - P 7 74.7 299.5 -- -- -- 105.8 115.9 3.5 4. BD ( 1) H 4 - B 8 131.1 252.1 -- -- -- 49.8 67.2 3.8 5. BD ( 1) H 5 - B 8 107.0 104.1 -- -- -- 73.3 288.0 3.8 6. BD ( 1) H 6 - B 8 18.3 222.2 -- -- -- 158.8 34.9 3.8 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) H 1 - P 7 / 59. BD*( 1) H 2 - P 7 1.30 0.75 0.028 1. BD ( 1) H 1 - P 7 / 60. BD*( 1) H 3 - P 7 1.30 0.75 0.028 1. BD ( 1) H 1 - P 7 / 64. BD*( 1) P 7 - B 8 0.56 0.76 0.018 2. BD ( 1) H 2 - P 7 / 58. BD*( 1) H 1 - P 7 1.30 0.75 0.028 2. BD ( 1) H 2 - P 7 / 60. BD*( 1) H 3 - P 7 1.30 0.75 0.028 2. BD ( 1) H 2 - P 7 / 64. BD*( 1) P 7 - B 8 0.56 0.76 0.018 3. BD ( 1) H 3 - P 7 / 58. BD*( 1) H 1 - P 7 1.30 0.75 0.028 3. BD ( 1) H 3 - P 7 / 59. BD*( 1) H 2 - P 7 1.30 0.75 0.028 3. BD ( 1) H 3 - P 7 / 64. BD*( 1) P 7 - B 8 0.56 0.76 0.018 4. BD ( 1) H 4 - B 8 / 58. BD*( 1) H 1 - P 7 4.00 0.58 0.043 5. BD ( 1) H 5 - B 8 / 38. RY*( 1) P 7 0.61 1.07 0.023 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) H 3 - P 7 4.00 0.58 0.043 6. BD ( 1) H 6 - B 8 / 39. RY*( 2) P 7 0.64 1.07 0.024 6. BD ( 1) H 6 - B 8 / 59. BD*( 1) H 2 - P 7 3.99 0.58 0.043 7. BD ( 1) P 7 - B 8 / 58. BD*( 1) H 1 - P 7 1.03 0.75 0.025 7. BD ( 1) P 7 - B 8 / 59. BD*( 1) H 2 - P 7 1.03 0.75 0.025 7. BD ( 1) P 7 - B 8 / 60. BD*( 1) H 3 - P 7 1.03 0.75 0.025 9. CR ( 2) P 7 / 14. RY*( 1) H 1 0.77 7.95 0.070 9. CR ( 2) P 7 / 18. RY*( 1) H 2 0.77 7.95 0.070 9. CR ( 2) P 7 / 22. RY*( 1) H 3 0.77 7.95 0.070 9. CR ( 2) P 7 / 50. RY*( 3) B 8 1.60 7.71 0.099 9. CR ( 2) P 7 / 58. BD*( 1) H 1 - P 7 0.67 7.33 0.063 9. CR ( 2) P 7 / 59. BD*( 1) H 2 - P 7 0.67 7.33 0.063 9. CR ( 2) P 7 / 60. BD*( 1) H 3 - P 7 0.67 7.33 0.063 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BP) 1. BD ( 1) H 1 - P 7 1.99287 -0.54221 60(g),59(g),64(g) 2. BD ( 1) H 2 - P 7 1.99287 -0.54220 58(g),60(g),64(g) 3. BD ( 1) H 3 - P 7 1.99287 -0.54221 58(g),59(g),64(g) 4. BD ( 1) H 4 - B 8 1.96750 -0.36487 58(v) 5. BD ( 1) H 5 - B 8 1.96751 -0.36487 60(v),38(v) 6. BD ( 1) H 6 - B 8 1.96753 -0.36487 59(v),39(v) 7. BD ( 1) P 7 - B 8 1.99197 -0.54283 58(g),60(g),59(g) 8. CR ( 1) P 7 2.00000 -76.43228 9. CR ( 2) P 7 1.99893 -7.12274 50(v),14(v),18(v),22(v) 58(g),60(g),59(g) 10. CR ( 3) P 7 1.99979 -4.76168 11. CR ( 4) P 7 1.99988 -4.76638 12. CR ( 5) P 7 1.99988 -4.76638 13. CR ( 1) B 8 1.99934 -6.59877 14. RY*( 1) H 1 0.00125 0.82408 15. RY*( 2) H 1 0.00007 2.07771 16. RY*( 3) H 1 0.00004 2.06349 17. RY*( 4) H 1 0.00001 2.63326 18. RY*( 1) H 2 0.00125 0.82408 19. RY*( 2) H 2 0.00007 2.07770 20. RY*( 3) H 2 0.00004 2.06349 21. RY*( 4) H 2 0.00001 2.63326 22. RY*( 1) H 3 0.00125 0.82409 23. RY*( 2) H 3 0.00007 2.07771 24. RY*( 3) H 3 0.00004 2.06348 25. RY*( 4) H 3 0.00001 2.63326 26. RY*( 1) H 4 0.00059 0.90175 27. RY*( 2) H 4 0.00002 2.19003 28. RY*( 3) H 4 0.00001 2.62433 29. RY*( 4) H 4 0.00001 2.57040 30. RY*( 1) H 5 0.00059 0.90174 31. RY*( 2) H 5 0.00002 2.19326 32. RY*( 3) H 5 0.00002 2.30046 33. RY*( 4) H 5 0.00000 2.89109 34. RY*( 1) H 6 0.00059 0.90175 35. RY*( 2) H 6 0.00002 2.19235 36. RY*( 3) H 6 0.00002 2.30138 37. RY*( 4) H 6 0.00000 2.89107 38. RY*( 1) P 7 0.00626 0.70282 39. RY*( 2) P 7 0.00625 0.70284 40. RY*( 3) P 7 0.00110 0.32641 41. RY*( 4) P 7 0.00003 0.38464 42. RY*( 5) P 7 0.00000 0.34389 43. RY*( 6) P 7 0.00000 3.43543 44. RY*( 7) P 7 0.00000 0.34394 45. RY*( 8) P 7 0.00000 0.68433 46. RY*( 9) P 7 0.00000 0.77816 47. RY*( 10) P 7 0.00000 0.71341 48. RY*( 1) B 8 0.00073 0.49720 49. RY*( 2) B 8 0.00073 0.49723 50. RY*( 3) B 8 0.00044 0.58478 51. RY*( 4) B 8 0.00010 1.03736 52. RY*( 5) B 8 0.00000 3.37650 53. RY*( 6) B 8 0.00000 1.56002 54. RY*( 7) B 8 0.00000 1.56009 55. RY*( 8) B 8 0.00000 1.94326 56. RY*( 9) B 8 0.00000 1.86563 57. RY*( 10) B 8 0.00000 1.92669 58. BD*( 1) H 1 - P 7 0.03147 0.21193 59. BD*( 1) H 2 - P 7 0.03146 0.21192 60. BD*( 1) H 3 - P 7 0.03147 0.21193 61. BD*( 1) H 4 - B 8 0.00282 0.45125 62. BD*( 1) H 5 - B 8 0.00282 0.45126 63. BD*( 1) H 6 - B 8 0.00282 0.45128 64. BD*( 1) P 7 - B 8 0.00457 0.21402 ------------------------------- Total Lewis 25.87093 ( 99.5036%) Valence non-Lewis 0.10742 ( 0.4131%) Rydberg non-Lewis 0.02166 ( 0.0833%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-280|SP|RB3LYP|6-31G(d,p)|B1H6P1|NPA11|14-Oc t-2013|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||NPA_PH3 BH3_MO||0,1|H,0,-1.22914336,0.9156599,0.83891365|H,0,-1.22887168,0.268 80374,-1.212541|H,0,-1.22906677,-1.18443897,0.37338465|H,0,1.68327441, -0.86555773,-0.79310182|H,0,1.68332326,1.1196074,-0.35306749|H,0,1.683 57732,-0.25404251,1.14607249|P,0,-0.55858117,-0.0000035,0.00002178|B,0 ,1.40312487,0.00000412,0.00000257||Version=EM64W-G09RevD.01|State=1-A| HF=-369.7937599|RMSD=5.557e-009|Dipole=-1.6013047,-0.0000126,0.0000179 |Quadrupole=-1.8316696,0.9158781,0.9157916,-0.0000434,-0.0000676,-0.00 00363|PG=C01 [X(B1H6P1)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 15:16:45 2013.