Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6872. 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. 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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: EM64W-G09RevD.01 13-Apr-2013 09-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_NH3BH 3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ultrafi ne ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; --------------------------- Ammonia Borane Optimization --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.16911 1.02945 0. H -1.16933 -0.53782 -0.90492 H -1.16939 -0.53787 0.90486 H 1.12176 -1.06016 0.00006 H 1.12128 0.50706 -0.90498 H 1.1213 0.50714 0.90492 B -0.77399 -0.01548 0. N 0.72626 -0.01548 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.169108 1.029451 0.000000 2 1 0 -1.169330 -0.537822 -0.904922 3 1 0 -1.169389 -0.537867 0.904863 4 1 0 1.121756 -1.060159 0.000060 5 1 0 1.121278 0.507062 -0.904978 6 1 0 1.121296 0.507144 0.904921 7 5 0 -0.773994 -0.015480 0.000000 8 7 0 0.726256 -0.015480 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 B 1.117137 1.117146 1.117140 2.164537 2.164276 8 N 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 B 2.164288 0.000000 8 N 1.117173 1.500250 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] 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 -1.228567 0.077245 1.042038 2 1 0 -1.228798 0.863817 -0.587849 3 1 0 -1.228850 -0.941018 -0.454091 4 1 0 1.062290 -0.077299 -1.041858 5 1 0 1.061814 0.941132 0.454162 6 1 0 1.061839 -0.863808 0.588055 7 5 0 -0.833457 -0.000009 -0.000035 8 7 0 0.666793 -0.000004 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0983637 20.0980561 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274035041 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= 60 RedAO= T EigKep= 5.69D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.1836791095 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.43761 -6.62437 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23255 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45129 0.45130 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73653 0.75662 Alpha virt. eigenvalues -- 0.75666 0.86744 0.97677 0.97679 1.13699 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43830 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45719 2.45721 2.57989 2.68576 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748088 -0.017996 -0.017994 0.005360 -0.003240 -0.003242 2 H -0.017996 0.748025 -0.017982 -0.003235 -0.003238 0.005358 3 H -0.017994 -0.017982 0.748006 -0.003236 0.005358 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454180 -0.021390 -0.021391 5 H -0.003240 -0.003238 0.005358 -0.021390 0.454182 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454191 7 B 0.422627 0.422634 0.422636 -0.033097 -0.033125 -0.033124 8 N -0.028921 -0.028910 -0.028905 0.321677 0.321685 0.321681 7 8 1 H 0.422627 -0.028921 2 H 0.422634 -0.028910 3 H 0.422636 -0.028905 4 H -0.033097 0.321677 5 H -0.033125 0.321685 6 H -0.033124 0.321681 7 B 3.638200 0.250717 8 N 0.250717 6.402948 Mulliken charges: 1 1 H -0.104681 2 H -0.104655 3 H -0.104647 4 H 0.301133 5 H 0.301147 6 H 0.301142 7 B -0.057467 8 N -0.531971 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371450 8 N 0.371450 Electronic spatial extent (au): = 109.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6586 Y= 0.0000 Z= 0.0004 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1935 YY= -14.9498 ZZ= -14.9504 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8289 YY= 0.4148 ZZ= 0.4141 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6007 YYY= 0.4288 ZZZ= -1.8972 XYY= 7.5297 XXY= -0.0002 XXZ= -0.0011 XZZ= 7.5299 YZZ= -0.4287 YYZ= 1.8987 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6001 YYYY= -31.3543 ZZZZ= -31.3548 XXXY= -0.0004 XXXZ= -0.0035 YYYX= 0.2667 YYYZ= 0.0002 ZZZX= -1.1799 ZZZY= -0.0001 XXYY= -20.6875 XXZZ= -20.6858 YYZZ= -10.4509 XXYZ= 0.0002 YYXZ= 1.1798 ZZXY= -0.2666 N-N= 4.172740350406D+01 E-N=-2.756666904980D+02 KE= 8.241610980503D+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: Ammonia Borane Optimization Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.03330 0.10851 2 H 1 S Ryd( 2S) 0.00015 0.83307 3 H 1 px Ryd( 2p) 0.00013 2.46887 4 H 1 py Ryd( 2p) 0.00002 2.40950 5 H 1 pz Ryd( 2p) 0.00026 3.01799 6 H 2 S Val( 1S) 1.03330 0.10852 7 H 2 S Ryd( 2S) 0.00015 0.83307 8 H 2 px Ryd( 2p) 0.00013 2.46898 9 H 2 py Ryd( 2p) 0.00019 2.82657 10 H 2 pz Ryd( 2p) 0.00010 2.60081 11 H 3 S Val( 1S) 1.03330 0.10853 12 H 3 S Ryd( 2S) 0.00015 0.83307 13 H 3 px Ryd( 2p) 0.00013 2.46902 14 H 3 py Ryd( 2p) 0.00022 2.90507 15 H 3 pz Ryd( 2p) 0.00007 2.52230 16 H 4 S Val( 1S) 0.54472 0.01325 17 H 4 S Ryd( 2S) 0.00173 0.61364 18 H 4 px Ryd( 2p) 0.00028 2.30913 19 H 4 py Ryd( 2p) 0.00014 2.22889 20 H 4 pz Ryd( 2p) 0.00067 2.74131 21 H 5 S Val( 1S) 0.54469 0.01313 22 H 5 S Ryd( 2S) 0.00173 0.61378 23 H 5 px Ryd( 2p) 0.00028 2.30890 24 H 5 py Ryd( 2p) 0.00057 2.64622 25 H 5 pz Ryd( 2p) 0.00024 2.32387 26 H 6 S Val( 1S) 0.54470 0.01313 27 H 6 S Ryd( 2S) 0.00173 0.61378 28 H 6 px Ryd( 2p) 0.00028 2.30890 29 H 6 py Ryd( 2p) 0.00050 2.58000 30 H 6 pz Ryd( 2p) 0.00030 2.39009 31 B 7 S Cor( 1S) 1.99932 -6.51218 32 B 7 S Val( 2S) 0.76058 0.17435 33 B 7 S Ryd( 3S) 0.00048 1.01433 34 B 7 S Ryd( 4S) 0.00004 3.24924 35 B 7 px Val( 2p) 0.51073 0.15453 36 B 7 px Ryd( 3p) 0.00320 0.47117 37 B 7 py Val( 2p) 0.99681 0.15227 38 B 7 py Ryd( 3p) 0.00194 0.43752 39 B 7 pz Val( 2p) 0.99679 0.15226 40 B 7 pz Ryd( 3p) 0.00194 0.43750 41 B 7 dxy Ryd( 3d) 0.00014 1.93979 42 B 7 dxz Ryd( 3d) 0.00014 1.93963 43 B 7 dyz Ryd( 3d) 0.00080 2.04028 44 B 7 dx2y2 Ryd( 3d) 0.00139 2.03018 45 B 7 dz2 Ryd( 3d) 0.00100 2.03711 46 N 8 S Cor( 1S) 1.99958 -14.28344 47 N 8 S Val( 2S) 1.46371 -0.70791 48 N 8 S Ryd( 3S) 0.00018 1.47370 49 N 8 S Ryd( 4S) 0.00001 3.77491 50 N 8 px Val( 2p) 1.60666 -0.31856 51 N 8 px Ryd( 3p) 0.00081 0.78470 52 N 8 py Val( 2p) 1.45330 -0.30460 53 N 8 py Ryd( 3p) 0.00005 0.80713 54 N 8 pz Val( 2p) 1.45330 -0.30458 55 N 8 pz Ryd( 3p) 0.00005 0.80717 56 N 8 dxy Ryd( 3d) 0.00098 2.11854 57 N 8 dxz Ryd( 3d) 0.00098 2.11893 58 N 8 dyz Ryd( 3d) 0.00043 2.27401 59 N 8 dx2y2 Ryd( 3d) 0.00018 2.35735 60 N 8 dz2 Ryd( 3d) 0.00034 2.30155 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.03387 0.00000 1.03330 0.00057 1.03387 H 2 -0.03387 0.00000 1.03330 0.00057 1.03387 H 3 -0.03386 0.00000 1.03330 0.00057 1.03386 H 4 0.45246 0.00000 0.54472 0.00282 0.54754 H 5 0.45249 0.00000 0.54469 0.00282 0.54751 H 6 0.45248 0.00000 0.54470 0.00282 0.54752 B 7 -0.27528 1.99932 3.26490 0.01106 5.27528 N 8 -0.98055 1.99958 5.97697 0.00400 7.98055 ======================================================================= * Total * 0.00000 3.99890 13.97587 0.02523 18.00000 Natural Population -------------------------------------------------------- Core 3.99890 ( 99.9726% of 4) Valence 13.97587 ( 99.8276% of 14) Natural Minimal Basis 17.97477 ( 99.8599% of 18) Natural Rydberg Basis 0.02523 ( 0.1401% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.03) H 2 1S( 1.03) H 3 1S( 1.03) H 4 1S( 0.54) H 5 1S( 0.54) H 6 1S( 0.54) B 7 [core]2S( 0.76)2p( 2.50)3p( 0.01) N 8 [core]2S( 1.46)2p( 4.51) 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 17.91321 0.08679 2 7 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99890 ( 99.973% of 4) Valence Lewis 13.91431 ( 99.388% of 14) ================== ============================ Total Lewis 17.91321 ( 99.518% of 18) ----------------------------------------------------- Valence non-Lewis 0.07362 ( 0.409% of 18) Rydberg non-Lewis 0.01317 ( 0.073% of 18) ================== ============================ Total non-Lewis 0.08679 ( 0.482% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97916) BD ( 1) H 1 - B 7 ( 52.09%) 0.7217* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0111 -0.0011 -0.0155 ( 47.91%) 0.6922* B 7 s( 26.87%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 -0.2528 -0.0217 0.0603 -0.0011 0.8138 -0.0151 -0.0004 -0.0050 0.0034 0.0002 0.0261 2. (1.97918) BD ( 1) H 2 - B 7 ( 52.09%) 0.7217* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0111 -0.0128 0.0087 ( 47.91%) 0.6922* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 -0.2529 -0.0216 0.6746 -0.0126 -0.4591 0.0085 -0.0042 0.0028 -0.0214 -0.0154 -0.0008 3. (1.97918) BD ( 1) H 3 - B 7 ( 52.09%) 0.7217* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0111 0.0140 0.0068 ( 47.91%) 0.6922* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 -0.2529 -0.0216 -0.7349 0.0137 -0.3546 0.0066 0.0045 0.0022 0.0180 -0.0183 -0.0059 4. (1.99390) BD ( 1) H 4 - N 8 ( 26.69%) 0.5167* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 0.0052 -0.0026 -0.0346 ( 73.31%) 0.8562* N 8 s( 18.68%)p 4.35( 81.28%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 -0.3830 -0.0059 0.0604 0.0002 0.8139 0.0030 0.0012 0.0161 -0.0020 -0.0038 -0.0132 5. (1.99390) BD ( 1) H 5 - N 8 ( 26.69%) 0.5166* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 -0.0052 -0.0312 -0.0151 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4320 -0.0037 -0.0004 0.3828 0.0059 0.7351 0.0027 0.3548 0.0013 0.0146 0.0070 0.0105 -0.0071 -0.0056 6. (1.99390) BD ( 1) H 6 - N 8 ( 26.69%) 0.5166* H 6 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 0.0052 -0.0286 0.0195 ( 73.31%) 0.8562* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4320 0.0037 0.0004 -0.3828 -0.0059 0.6747 0.0024 -0.4594 -0.0017 0.0134 -0.0091 0.0125 0.0053 0.0026 7. (1.99509) BD ( 1) B 7 - N 8 ( 20.83%) 0.4563* B 7 s( 19.46%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 -0.4400 0.0308 0.0011 -0.8942 -0.0551 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0452 0.0261 ( 79.17%) 0.8898* N 8 s( 43.96%)p 1.27( 56.04%)d 0.00( 0.00%) -0.0001 -0.6630 -0.0067 -0.0008 0.7484 -0.0176 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0023 8. (1.99932) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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 9. (1.99959) CR ( 1) N 8 s(100.00%) 1.0000 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 10. (0.00015) RY*( 1) H 1 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 0.0690 0.0049 0.0656 11. (0.00002) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.49%)p99.99( 99.51%) 13. (0.00001) RY*( 4) H 1 s( 0.46%)p99.99( 99.54%) 14. (0.00015) RY*( 1) H 2 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 0.0691 0.0545 -0.0369 15. (0.00001) RY*( 2) H 2 s( 0.49%)p99.99( 99.51%) 16. (0.00001) RY*( 3) H 2 s( 0.31%)p99.99( 99.69%) 17. (0.00002) RY*( 4) H 2 s( 0.14%)p99.99( 99.86%) 18. (0.00015) RY*( 1) H 3 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 0.0691 -0.0593 -0.0285 19. (0.00001) RY*( 2) H 3 s( 0.49%)p99.99( 99.51%) 20. (0.00001) RY*( 3) H 3 s( 0.37%)p99.99( 99.63%) 21. (0.00002) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 22. (0.00185) RY*( 1) H 4 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9719 -0.2341 -0.0016 -0.0217 23. (0.00018) RY*( 2) H 4 s( 5.52%)p17.10( 94.48%) 0.0014 0.2350 0.9700 0.0045 0.0621 24. (0.00013) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.9973 -0.0740 25. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 26. (0.00184) RY*( 1) H 5 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 -0.2344 0.0196 0.0094 27. (0.00018) RY*( 2) H 5 s( 5.54%)p17.06( 94.46%) 0.0014 0.2353 0.9700 -0.0557 -0.0266 28. (0.00013) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 -0.4345 0.9007 29. (0.00001) RY*( 4) H 5 s( 0.13%)p99.99( 99.87%) 30. (0.00184) RY*( 1) H 6 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 -0.2344 -0.0180 0.0122 31. (0.00018) RY*( 2) H 6 s( 5.54%)p17.06( 94.46%) 0.0014 0.2353 0.9700 0.0512 -0.0346 32. (0.00013) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 0.5627 0.8267 33. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 34. (0.00180) RY*( 1) B 7 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9625 0.0000 -0.0007 0.2439 -0.0002 0.1139 -0.0128 -0.0222 35. (0.00180) RY*( 2) B 7 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0007 0.0227 0.9625 0.0002 0.2438 -0.0256 -0.0570 -0.0986 36. (0.00113) RY*( 3) B 7 s( 7.82%)p10.97( 85.77%)d 0.82( 6.42%) 0.0000 -0.0062 0.2239 -0.1673 0.0822 -0.9224 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.2194 0.1266 37. (0.00003) RY*( 4) B 7 s( 95.33%)p 0.01( 0.92%)d 0.04( 3.76%) 38. (0.00000) RY*( 5) B 7 s( 93.75%)p 0.07( 6.25%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.03%)d15.57( 93.97%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.36%)d72.58( 98.64%) 42. (0.00000) RY*( 9) B 7 s( 2.32%)p 2.61( 6.05%)d39.45( 91.63%) 43. (0.00000) RY*(10) B 7 s( 0.70%)p 3.96( 2.78%)d99.99( 96.52%) 44. (0.00055) RY*( 1) N 8 s( 0.00%)p 1.00( 4.82%)d19.74( 95.18%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0226 -0.2184 0.0001 0.0011 0.9270 -0.0050 0.2970 -0.0327 -0.0566 45. (0.00055) RY*( 2) N 8 s( 0.00%)p 1.00( 4.79%)d19.87( 95.21%) 0.0000 0.0000 0.0005 -0.0002 0.0000 -0.0003 -0.0001 -0.0012 -0.0226 -0.2177 0.0050 0.9271 -0.0654 -0.1486 -0.2571 46. (0.00022) RY*( 3) N 8 s( 10.37%)p 8.57( 88.84%)d 0.08( 0.79%) 0.0000 0.0182 0.3093 -0.0875 -0.0039 -0.9425 0.0000 0.0001 0.0000 0.0004 0.0000 -0.0004 0.0000 -0.0770 0.0446 47. (0.00004) RY*( 4) N 8 s( 80.89%)p 0.14( 10.98%)d 0.10( 8.14%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 94.78%)d 0.06( 5.22%) 49. (0.00000) RY*( 6) N 8 s( 99.86%)p 0.00( 0.14%)d 0.00( 0.00%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 94.75%)d 0.06( 5.25%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 52. (0.00000) RY*( 9) N 8 s( 6.71%)p 0.02( 0.14%)d13.89( 93.15%) 53. (0.00000) RY*(10) N 8 s( 2.21%)p 0.17( 0.38%)d44.14( 97.42%) 54. (0.00565) BD*( 1) H 1 - B 7 ( 47.91%) 0.6922* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0111 0.0011 0.0155 ( 52.09%) -0.7217* B 7 s( 26.87%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 0.2528 0.0217 -0.0603 0.0011 -0.8138 0.0151 0.0004 0.0050 -0.0034 -0.0002 -0.0261 55. (0.00565) BD*( 1) H 2 - B 7 ( 47.91%) 0.6922* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0111 0.0128 -0.0087 ( 52.09%) -0.7217* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 0.2529 0.0216 -0.6746 0.0126 0.4591 -0.0085 0.0042 -0.0028 0.0214 0.0154 0.0008 56. (0.00565) BD*( 1) H 3 - B 7 ( 47.91%) 0.6922* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0111 -0.0140 -0.0068 ( 52.09%) -0.7217* B 7 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 0.2529 0.0216 0.7349 -0.0137 0.3546 -0.0066 -0.0045 -0.0022 -0.0180 0.0183 0.0059 57. (0.01793) BD*( 1) H 4 - N 8 ( 73.31%) 0.8562* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 0.0052 -0.0026 -0.0346 ( 26.69%) -0.5167* N 8 s( 18.68%)p 4.35( 81.28%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 -0.3830 -0.0059 0.0604 0.0002 0.8139 0.0030 0.0012 0.0161 -0.0020 -0.0038 -0.0132 58. (0.01792) BD*( 1) H 5 - N 8 ( 73.31%) 0.8562* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 -0.0052 -0.0312 -0.0151 ( 26.69%) -0.5166* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4320 -0.0037 -0.0004 0.3828 0.0059 0.7351 0.0027 0.3548 0.0013 0.0146 0.0070 0.0105 -0.0071 -0.0056 59. (0.01792) BD*( 1) H 6 - N 8 ( 73.31%) 0.8562* H 6 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 0.0052 -0.0286 0.0195 ( 26.69%) -0.5166* N 8 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4320 0.0037 0.0004 -0.3828 -0.0059 0.6747 0.0024 -0.4594 -0.0017 0.0134 -0.0091 0.0125 0.0053 0.0026 60. (0.00290) BD*( 1) B 7 - N 8 ( 79.17%) 0.8898* B 7 s( 19.46%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 -0.4400 0.0308 0.0011 -0.8942 -0.0551 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0452 0.0261 ( 20.83%) -0.4563* N 8 s( 43.96%)p 1.27( 56.04%)d 0.00( 0.00%) -0.0001 -0.6630 -0.0067 -0.0008 0.7484 -0.0176 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0023 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 - B 7 158.9 348.9 -- -- -- 19.4 167.8 1.8 2. BD ( 1) H 2 - B 7 58.3 294.6 -- -- -- 122.2 112.5 1.8 3. BD ( 1) H 3 - B 7 66.0 67.2 -- -- -- 114.3 249.2 1.8 4. BD ( 1) H 4 - N 8 21.1 168.9 -- -- -- 154.3 351.1 4.7 5. BD ( 1) H 5 - N 8 114.0 247.2 -- -- -- 66.9 62.2 4.7 6. BD ( 1) H 6 - N 8 121.8 114.6 -- -- -- 59.4 299.9 4.7 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 - B 7 / 55. BD*( 1) H 2 - B 7 0.98 0.96 0.027 1. BD ( 1) H 1 - B 7 / 56. BD*( 1) H 3 - B 7 0.98 0.96 0.027 1. BD ( 1) H 1 - B 7 / 57. BD*( 1) H 4 - N 8 3.99 0.60 0.044 2. BD ( 1) H 2 - B 7 / 54. BD*( 1) H 1 - B 7 0.98 0.96 0.027 2. BD ( 1) H 2 - B 7 / 56. BD*( 1) H 3 - B 7 0.98 0.96 0.027 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 3.99 0.60 0.044 3. BD ( 1) H 3 - B 7 / 54. BD*( 1) H 1 - B 7 0.98 0.96 0.027 3. BD ( 1) H 3 - B 7 / 55. BD*( 1) H 2 - B 7 0.98 0.96 0.027 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 3.99 0.60 0.044 4. BD ( 1) H 4 - N 8 / 35. RY*( 2) B 7 0.95 1.17 0.030 4. BD ( 1) H 4 - N 8 / 54. BD*( 1) H 1 - B 7 1.22 1.25 0.035 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 5. BD ( 1) H 5 - N 8 / 34. RY*( 1) B 7 0.77 1.17 0.027 5. BD ( 1) H 5 - N 8 / 56. BD*( 1) H 3 - B 7 1.22 1.25 0.035 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 6. BD ( 1) H 6 - N 8 / 34. RY*( 1) B 7 0.65 1.17 0.025 6. BD ( 1) H 6 - N 8 / 55. BD*( 1) H 2 - B 7 1.22 1.25 0.035 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.91 1.04 0.027 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.51 1.42 0.024 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.00 0.96 0.028 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.00 0.96 0.028 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.00 0.96 0.028 8. CR ( 1) B 7 / 57. BD*( 1) H 4 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 58. BD*( 1) H 5 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 59. BD*( 1) H 6 - N 8 0.58 6.77 0.056 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 0.60 6.93 0.058 9. CR ( 1) N 8 / 36. RY*( 3) B 7 1.66 14.99 0.141 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 1.48 14.70 0.132 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.97916 -0.33928 57(v),55(g),56(g) 2. BD ( 1) H 2 - B 7 1.97918 -0.33927 59(v),54(g),56(g) 3. BD ( 1) H 3 - B 7 1.97918 -0.33928 58(v),54(g),55(g) 4. BD ( 1) H 4 - N 8 1.99390 -0.62655 54(v),35(v),60(g) 5. BD ( 1) H 5 - N 8 1.99390 -0.62644 56(v),60(g),34(v) 6. BD ( 1) H 6 - N 8 1.99390 -0.62644 55(v),60(g),34(v) 7. BD ( 1) B 7 - N 8 1.99509 -0.70307 58(g),59(g),57(g),26(v) 30(v),22(v) 8. CR ( 1) B 7 1.99932 -6.51247 60(g),57(v),58(v),59(v) 9. CR ( 1) N 8 1.99959 -14.28343 36(v),60(g) 10. RY*( 1) H 1 0.00015 0.83775 11. RY*( 2) H 1 0.00002 2.40614 12. RY*( 3) H 1 0.00001 2.45380 13. RY*( 4) H 1 0.00001 3.02846 14. RY*( 1) H 2 0.00015 0.83777 15. RY*( 2) H 2 0.00001 2.45390 16. RY*( 3) H 2 0.00001 2.83202 17. RY*( 4) H 2 0.00002 2.60248 18. RY*( 1) H 3 0.00015 0.83777 19. RY*( 2) H 3 0.00001 2.45392 20. RY*( 3) H 3 0.00001 2.91124 21. RY*( 4) H 3 0.00002 2.52323 22. RY*( 1) H 4 0.00185 0.71242 23. RY*( 2) H 4 0.00018 2.18221 24. RY*( 3) H 4 0.00013 2.22605 25. RY*( 4) H 4 0.00001 2.76129 26. RY*( 1) H 5 0.00184 0.71278 27. RY*( 2) H 5 0.00018 2.18197 28. RY*( 3) H 5 0.00013 2.22597 29. RY*( 4) H 5 0.00001 2.76106 30. RY*( 1) H 6 0.00184 0.71276 31. RY*( 2) H 6 0.00018 2.18198 32. RY*( 3) H 6 0.00013 2.22598 33. RY*( 4) H 6 0.00001 2.76107 34. RY*( 1) B 7 0.00180 0.54307 35. RY*( 2) B 7 0.00180 0.54296 36. RY*( 3) B 7 0.00113 0.71152 37. RY*( 4) B 7 0.00003 0.87951 38. RY*( 5) B 7 0.00000 3.27030 39. RY*( 6) B 7 0.00000 1.86673 40. RY*( 7) B 7 0.00000 1.86662 41. RY*( 8) B 7 0.00000 2.00294 42. RY*( 9) B 7 0.00000 1.89730 43. RY*( 10) B 7 0.00000 1.97122 44. RY*( 1) N 8 0.00055 2.22248 45. RY*( 2) N 8 0.00055 2.22330 46. RY*( 3) N 8 0.00022 0.81927 47. RY*( 4) N 8 0.00004 1.48954 48. RY*( 5) N 8 0.00000 0.87411 49. RY*( 6) N 8 0.00000 3.77115 50. RY*( 7) N 8 0.00000 0.87451 51. RY*( 8) N 8 0.00000 2.09853 52. RY*( 9) N 8 0.00000 2.28006 53. RY*( 10) N 8 0.00000 2.15810 54. BD*( 1) H 1 - B 7 0.00565 0.62052 55. BD*( 1) H 2 - B 7 0.00565 0.62051 56. BD*( 1) H 3 - B 7 0.00565 0.62052 57. BD*( 1) H 4 - N 8 0.01793 0.25999 58. BD*( 1) H 5 - N 8 0.01792 0.25977 59. BD*( 1) H 6 - N 8 0.01792 0.25977 60. BD*( 1) B 7 - N 8 0.00290 0.41669 ------------------------------- Total Lewis 17.91321 ( 99.5178%) Valence non-Lewis 0.07362 ( 0.4090%) Rydberg non-Lewis 0.01317 ( 0.0732%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011209715 0.052307159 0.000000965 2 1 -0.011209173 -0.026148205 -0.045294624 3 1 -0.011209830 -0.026150784 0.045295974 4 1 -0.015274852 0.058001706 -0.000005268 5 1 -0.015247366 -0.029036490 0.050294841 6 1 -0.015248143 -0.029039150 -0.050290145 7 5 -0.017056523 -0.000016396 -0.000005082 8 7 0.096455603 0.000082159 0.000003338 ------------------------------------------------------------------- Cartesian Forces: Max 0.096455603 RMS 0.034752761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059714610 RMS 0.028228536 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.00956496D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059863 RMS(Int)= 0.00110077 Iteration 2 RMS(Cart)= 0.00155213 RMS(Int)= 0.00020309 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05289 0.00000 0.10341 0.10341 2.21450 R2 2.11110 0.05288 0.00000 0.10340 0.10340 2.21450 R3 2.11109 0.05288 0.00000 0.10340 0.10340 2.21449 R4 2.11090 -0.05965 0.00000 -0.11660 -0.11660 1.99430 R5 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R6 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R7 2.83506 0.05069 0.00000 0.09782 0.09782 2.93288 A1 1.88829 0.00846 0.00000 0.02845 0.02807 1.91636 A2 1.88831 0.00846 0.00000 0.02845 0.02807 1.91638 A3 1.93230 -0.00808 0.00000 -0.02718 -0.02756 1.90474 A4 1.88832 0.00846 0.00000 0.02846 0.02808 1.91640 A5 1.93251 -0.00810 0.00000 -0.02724 -0.02762 1.90489 A6 1.93257 -0.00810 0.00000 -0.02726 -0.02765 1.90493 A7 1.88840 -0.00660 0.00000 -0.02221 -0.02242 1.86598 A8 1.88837 -0.00660 0.00000 -0.02221 -0.02241 1.86596 A9 1.93271 0.00630 0.00000 0.02117 0.02095 1.95366 A10 1.88842 -0.00662 0.00000 -0.02225 -0.02245 1.86597 A11 1.93220 0.00634 0.00000 0.02131 0.02109 1.95329 A12 1.93222 0.00634 0.00000 0.02131 0.02109 1.95331 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 0.00000 0.00000 -0.00002 -0.00002 -1.04717 D3 1.04706 0.00000 0.00000 0.00000 0.00000 1.04706 D4 -1.04735 0.00000 0.00000 0.00002 0.00002 -1.04733 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14136 0.00000 0.00000 0.00003 0.00003 3.14139 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.059715 0.000450 NO RMS Force 0.028229 0.000300 NO Maximum Displacement 0.124330 0.001800 NO RMS Displacement 0.060118 0.001200 NO Predicted change in Energy=-3.072579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.187705 1.091653 0.000000 2 1 0 -1.187847 -0.568931 -0.958796 3 1 0 -1.187891 -0.568976 0.958736 4 1 0 1.142690 -0.994366 0.000054 5 1 0 1.142334 0.474149 -0.847921 6 1 0 1.142345 0.474228 0.847875 7 5 0 -0.803587 -0.015465 -0.000005 8 7 0 0.748427 -0.015443 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917506 0.000000 3 H 1.917516 1.917533 0.000000 4 H 3.127654 2.555737 2.555707 0.000000 5 H 2.555262 2.555397 3.127631 1.695760 0.000000 6 H 2.555238 3.127625 2.555498 1.695750 1.695796 7 B 1.171861 1.171862 1.171857 2.178588 2.178370 8 N 2.230307 2.230425 2.230448 1.055336 1.055385 6 7 8 6 H 0.000000 7 B 2.178383 0.000000 8 N 1.055386 1.552014 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] 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 -1.247963 0.143223 1.097797 2 1 0 -1.248139 0.879117 -0.672877 3 1 0 -1.248171 -1.022305 -0.424835 4 1 0 1.082397 -0.126706 -0.970724 5 1 0 1.082060 0.904136 0.375739 6 1 0 1.082083 -0.777397 0.595217 7 5 0 -0.863864 -0.000007 -0.000023 8 7 0 0.688150 -0.000004 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5287324 19.1468911 19.1467777 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3771625028 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= 60 RedAO= T EigKep= 7.05D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 0.027867 -0.000004 -0.000001 Ang= 3.19 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589627. 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) = -83.2156699442 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000945187 0.020430665 0.000000847 2 1 -0.000941944 -0.010215175 -0.017691672 3 1 -0.000941918 -0.010215790 0.017693395 4 1 -0.008843317 0.024558948 -0.000002224 5 1 -0.008832357 -0.012300033 0.021303348 6 1 -0.008833373 -0.012301725 -0.021301765 7 5 -0.025101601 -0.000005632 -0.000004051 8 7 0.054439696 0.000048742 0.000002123 ------------------------------------------------------------------- Cartesian Forces: Max 0.054439696 RMS 0.016951184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027930650 RMS 0.012298324 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05716 0.06207 0.06208 Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28456 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31993 0.34155 RFO step: Lambda=-1.86702754D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70805. Iteration 1 RMS(Cart)= 0.04358316 RMS(Int)= 0.00175097 Iteration 2 RMS(Cart)= 0.00177656 RMS(Int)= 0.00085227 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00085226 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21450 0.01961 0.07322 -0.01246 0.06076 2.27526 R2 2.21450 0.01961 0.07321 -0.01246 0.06075 2.27525 R3 2.21449 0.01961 0.07321 -0.01246 0.06076 2.27524 R4 1.99430 -0.02608 -0.08256 -0.00708 -0.08964 1.90466 R5 1.99439 -0.02612 -0.08268 -0.00712 -0.08980 1.90459 R6 1.99439 -0.02612 -0.08267 -0.00713 -0.08980 1.90459 R7 2.93288 0.02793 0.06926 0.03626 0.10552 3.03840 A1 1.91636 0.00643 0.01987 0.03069 0.04861 1.96496 A2 1.91638 0.00643 0.01987 0.03068 0.04859 1.96497 A3 1.90474 -0.00650 -0.01952 -0.03104 -0.05225 1.85249 A4 1.91640 0.00643 0.01988 0.03067 0.04859 1.96499 A5 1.90489 -0.00651 -0.01956 -0.03107 -0.05233 1.85256 A6 1.90493 -0.00652 -0.01957 -0.03108 -0.05236 1.85257 A7 1.86598 -0.00097 -0.01587 0.02009 0.00407 1.87005 A8 1.86596 -0.00097 -0.01587 0.02009 0.00408 1.87004 A9 1.95366 0.00088 0.01484 -0.01857 -0.00389 1.94977 A10 1.86597 -0.00098 -0.01590 0.02010 0.00406 1.87003 A11 1.95329 0.00091 0.01493 -0.01846 -0.00369 1.94961 A12 1.95331 0.00091 0.01493 -0.01847 -0.00369 1.94962 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04717 0.00000 -0.00001 -0.00003 -0.00004 -1.04721 D3 1.04706 0.00000 0.00000 0.00004 0.00004 1.04710 D4 -1.04733 0.00000 0.00002 0.00003 0.00004 -1.04728 D5 1.04716 0.00000 0.00001 0.00000 0.00000 1.04716 D6 3.14139 0.00000 0.00002 0.00007 0.00009 3.14147 D7 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04715 D8 -3.14154 0.00000 -0.00001 -0.00004 -0.00005 -3.14159 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.027931 0.000450 NO RMS Force 0.012298 0.000300 NO Maximum Displacement 0.093458 0.001800 NO RMS Displacement 0.043718 0.001200 NO Predicted change in Energy=-8.223968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.176820 1.141109 -0.000002 2 1 0 -1.176843 -0.593676 -1.001622 3 1 0 -1.176867 -0.593710 1.001567 4 1 0 1.138675 -0.951765 0.000047 5 1 0 1.138479 0.452827 -0.810954 6 1 0 1.138474 0.452893 0.810920 7 5 0 -0.842091 -0.015439 -0.000013 8 7 0 0.765761 -0.015390 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003179 0.000000 3 H 2.003181 2.003189 0.000000 4 H 3.121160 2.548174 2.548134 0.000000 5 H 2.547938 2.547988 3.121106 1.621913 0.000000 6 H 2.547905 3.121107 2.548044 1.621907 1.621874 7 B 1.204013 1.204009 1.204008 2.190923 2.190789 8 N 2.260776 2.260835 2.260839 1.007901 1.007866 6 7 8 6 H 0.000000 7 B 2.190795 0.000000 8 N 1.007866 1.607852 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] 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 -1.234286 1.140634 0.191187 2 1 0 -1.234367 -0.404725 -1.083407 3 1 0 -1.234372 -0.735875 0.892221 4 1 0 1.081151 -0.923519 -0.154740 5 1 0 1.080987 0.595807 -0.722411 6 1 0 1.080996 0.327783 0.877163 7 5 0 -0.899589 -0.000012 -0.000001 8 7 0 0.708263 -0.000007 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4828897 18.4344499 18.4344118 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2022883718 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= 60 RedAO= T EigKep= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.803587 0.595187 -0.000002 0.000001 Ang= 73.05 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589627. 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) = -83.2234684287 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000302580 0.003457467 0.000000377 2 1 0.000303943 -0.001729670 -0.002994573 3 1 0.000304089 -0.001729773 0.002995105 4 1 0.002669153 -0.009961594 -0.000000515 5 1 0.002684211 0.004993264 -0.008652084 6 1 0.002683472 0.004994337 0.008651405 7 5 -0.014307082 -0.000000294 -0.000001100 8 7 0.005359634 -0.000023738 0.000001384 ------------------------------------------------------------------- Cartesian Forces: Max 0.014307082 RMS 0.004957808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013396470 RMS 0.004424350 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4553D-01 Trust test= 9.48D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25170 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32662 0.45665 RFO step: Lambda=-1.64597685D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01614. Iteration 1 RMS(Cart)= 0.01458079 RMS(Int)= 0.00014352 Iteration 2 RMS(Cart)= 0.00018101 RMS(Int)= 0.00005213 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27526 0.00324 -0.00098 0.01926 0.01827 2.29353 R2 2.27525 0.00324 -0.00098 0.01926 0.01827 2.29352 R3 2.27524 0.00324 -0.00098 0.01926 0.01828 2.29352 R4 1.90466 0.01024 0.00145 0.01897 0.02042 1.92507 R5 1.90459 0.01027 0.00145 0.01906 0.02051 1.92510 R6 1.90459 0.01027 0.00145 0.01906 0.02051 1.92510 R7 3.03840 0.01340 -0.00170 0.05241 0.05071 3.08911 A1 1.96496 0.00141 -0.00078 0.01329 0.01238 1.97735 A2 1.96497 0.00141 -0.00078 0.01328 0.01238 1.97735 A3 1.85249 -0.00162 0.00084 -0.01528 -0.01454 1.83795 A4 1.96499 0.00141 -0.00078 0.01328 0.01237 1.97736 A5 1.85256 -0.00163 0.00084 -0.01532 -0.01457 1.83799 A6 1.85257 -0.00163 0.00085 -0.01533 -0.01458 1.83799 A7 1.87005 0.00114 -0.00007 0.00591 0.00583 1.87588 A8 1.87004 0.00114 -0.00007 0.00592 0.00584 1.87588 A9 1.94977 -0.00106 0.00006 -0.00554 -0.00550 1.94427 A10 1.87003 0.00114 -0.00007 0.00592 0.00585 1.87588 A11 1.94961 -0.00105 0.00006 -0.00545 -0.00541 1.94420 A12 1.94962 -0.00106 0.00006 -0.00546 -0.00541 1.94421 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04721 0.00000 0.00000 -0.00002 -0.00002 -1.04723 D3 1.04710 0.00000 0.00000 0.00003 0.00003 1.04713 D4 -1.04728 0.00000 0.00000 0.00002 0.00002 -1.04726 D5 1.04716 0.00000 0.00000 -0.00001 -0.00001 1.04715 D6 3.14147 0.00000 0.00000 0.00004 0.00004 3.14152 D7 1.04715 0.00000 0.00000 0.00000 0.00000 1.04716 D8 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D9 -1.04728 0.00000 0.00000 0.00002 0.00002 -1.04726 Item Value Threshold Converged? Maximum Force 0.013396 0.000450 NO RMS Force 0.004424 0.000300 NO Maximum Displacement 0.034696 0.001800 NO RMS Displacement 0.014520 0.001200 NO Predicted change in Energy=-8.280457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.180888 1.155185 -0.000003 2 1 0 -1.180864 -0.600728 -1.013813 3 1 0 -1.180882 -0.600755 1.013760 4 1 0 1.145942 -0.963848 0.000041 5 1 0 1.145844 0.458873 -0.821448 6 1 0 1.145832 0.458936 0.821420 7 5 0 -0.860452 -0.015434 -0.000015 8 7 0 0.774235 -0.015379 0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027570 0.000000 3 H 2.027570 2.027573 0.000000 4 H 3.147132 2.563938 2.563898 0.000000 5 H 2.563845 2.563850 3.147134 1.642857 0.000000 6 H 2.563811 3.147139 2.563892 1.642857 1.642868 7 B 1.213684 1.213680 1.213679 2.219258 2.219221 8 N 2.278755 2.278786 2.278784 1.018705 1.018719 6 7 8 6 H 0.000000 7 B 2.219225 0.000000 8 N 1.018719 1.634687 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] 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 -1.237090 0.009000 1.170592 2 1 0 -1.237138 1.009256 -0.593078 3 1 0 -1.237135 -1.018257 -0.577488 4 1 0 1.089666 -0.007341 -0.948460 5 1 0 1.089609 0.825082 0.467892 6 1 0 1.089615 -0.817737 0.480609 7 5 0 -0.916694 -0.000001 -0.000004 8 7 0 0.717992 0.000000 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6347146 17.9777343 17.9777137 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7243467122 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= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.765796 -0.643084 -0.000002 0.000002 Ang= -80.04 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589627. 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) = -83.2244526278 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000719855 -0.001132647 -0.000000078 2 1 0.000720713 0.000565229 0.000979650 3 1 0.000720433 0.000565276 -0.000979174 4 1 -0.000242234 -0.000476631 -0.000000196 5 1 -0.000244034 0.000232378 -0.000402080 6 1 -0.000244407 0.000232189 0.000402175 7 5 -0.008757525 0.000001851 -0.000000171 8 7 0.007327200 0.000012355 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.008757525 RMS 0.002385859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006596524 RMS 0.001350753 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.84D-04 DEPred=-8.28D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2538D+00 2.3466D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06879 Eigenvalues --- 0.11263 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21351 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37452 0.45688 RFO step: Lambda=-2.01222736D-04 EMin= 8.94965552D-03 Quartic linear search produced a step of 0.27215. Iteration 1 RMS(Cart)= 0.00673309 RMS(Int)= 0.00005746 Iteration 2 RMS(Cart)= 0.00004321 RMS(Int)= 0.00004369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29353 -0.00128 0.00497 -0.00392 0.00106 2.29459 R2 2.29352 -0.00128 0.00497 -0.00391 0.00106 2.29459 R3 2.29352 -0.00128 0.00497 -0.00391 0.00106 2.29459 R4 1.92507 0.00036 0.00556 -0.00533 0.00023 1.92530 R5 1.92510 0.00034 0.00558 -0.00540 0.00019 1.92529 R6 1.92510 0.00034 0.00558 -0.00540 0.00019 1.92528 R7 3.08911 0.00660 0.01380 0.02574 0.03954 3.12865 A1 1.97735 0.00045 0.00337 0.00406 0.00733 1.98467 A2 1.97735 0.00045 0.00337 0.00406 0.00733 1.98467 A3 1.83795 -0.00053 -0.00396 -0.00486 -0.00890 1.82905 A4 1.97736 0.00045 0.00337 0.00406 0.00732 1.98468 A5 1.83799 -0.00054 -0.00397 -0.00489 -0.00894 1.82905 A6 1.83799 -0.00054 -0.00397 -0.00489 -0.00894 1.82905 A7 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A8 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A9 1.94427 -0.00036 -0.00150 -0.00222 -0.00372 1.94055 A10 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A11 1.94420 -0.00036 -0.00147 -0.00218 -0.00366 1.94054 A12 1.94421 -0.00036 -0.00147 -0.00218 -0.00366 1.94054 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14156 D2 -1.04723 0.00000 -0.00001 0.00001 0.00000 -1.04723 D3 1.04713 0.00000 0.00001 0.00002 0.00003 1.04716 D4 -1.04726 0.00000 0.00001 0.00002 0.00002 -1.04723 D5 1.04715 0.00000 0.00000 0.00001 0.00001 1.04716 D6 3.14152 0.00000 0.00001 0.00003 0.00004 3.14155 D7 1.04716 0.00000 0.00000 0.00001 0.00001 1.04716 D8 3.14157 0.00000 -0.00001 0.00000 -0.00001 3.14156 D9 -1.04726 0.00000 0.00001 0.00001 0.00002 -1.04724 Item Value Threshold Converged? Maximum Force 0.006597 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.024633 0.001800 NO RMS Displacement 0.006713 0.001200 NO Predicted change in Energy=-1.406250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.183635 1.158541 -0.000010 2 1 0 -1.183563 -0.602415 -1.016715 3 1 0 -1.183582 -0.602429 1.016671 4 1 0 1.150342 -0.965322 0.000031 5 1 0 1.150292 0.459608 -0.822702 6 1 0 1.150276 0.459657 0.822683 7 5 0 -0.873487 -0.015424 -0.000015 8 7 0 0.782123 -0.015365 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033385 0.000000 3 H 2.033385 2.033386 0.000000 4 H 3.155668 2.571495 2.571468 0.000000 5 H 2.571487 2.571461 3.155659 1.645392 0.000000 6 H 2.571459 3.155659 2.571488 1.645394 1.645385 7 B 1.214243 1.214242 1.214242 2.235663 2.235655 8 N 2.289598 2.289598 2.289597 1.018825 1.018817 6 7 8 6 H 0.000000 7 B 2.235654 0.000000 8 N 1.018817 1.655610 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] 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 -1.239569 -1.164936 0.145401 2 1 0 -1.239568 0.708390 0.936164 3 1 0 -1.239567 0.456547 -1.081566 4 1 0 1.094334 0.942651 -0.117691 5 1 0 1.094326 -0.369402 0.875200 6 1 0 1.094325 -0.573249 -0.757508 7 5 0 -0.929462 0.000001 0.000000 8 7 0 0.726147 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2910780 17.6702007 17.6701911 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5189288334 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= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.747066 -0.664750 0.000000 0.000001 Ang= -83.33 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 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=2589627. 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) = -83.2246393822 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000477642 -0.001712880 -0.000000255 2 1 0.000477081 0.000856232 0.001483357 3 1 0.000477213 0.000856320 -0.001483570 4 1 -0.000203568 -0.000000741 0.000000067 5 1 -0.000200820 0.000003690 -0.000006022 6 1 -0.000200651 0.000003253 0.000006774 7 5 -0.003662660 0.000000197 0.000000632 8 7 0.002835763 -0.000006071 -0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662660 RMS 0.001137687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230724 RMS 0.000723772 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2538D+00 1.3595D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09125 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19503 0.31852 0.31855 0.31856 Eigenvalues --- 0.31862 0.35043 0.47052 RFO step: Lambda=-3.46540045D-05 EMin= 8.94965423D-03 Quartic linear search produced a step of 0.47922. Iteration 1 RMS(Cart)= 0.00361030 RMS(Int)= 0.00001718 Iteration 2 RMS(Cart)= 0.00000498 RMS(Int)= 0.00001646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R2 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R3 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R4 1.92530 -0.00007 0.00011 -0.00008 0.00003 1.92533 R5 1.92529 -0.00007 0.00009 -0.00003 0.00006 1.92534 R6 1.92528 -0.00007 0.00009 -0.00003 0.00006 1.92534 R7 3.12865 0.00223 0.01895 0.00223 0.02118 3.14983 A1 1.98467 0.00003 0.00351 -0.00070 0.00278 1.98745 A2 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A3 1.82905 -0.00003 -0.00427 0.00085 -0.00345 1.82560 A4 1.98468 0.00003 0.00351 -0.00070 0.00277 1.98745 A5 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 A6 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82559 A7 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A8 1.87980 0.00018 0.00188 0.00053 0.00241 1.88221 A9 1.94055 -0.00017 -0.00178 -0.00050 -0.00229 1.93825 A10 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A11 1.94054 -0.00017 -0.00175 -0.00051 -0.00227 1.93827 A12 1.94054 -0.00017 -0.00176 -0.00051 -0.00227 1.93827 D1 3.14156 0.00000 0.00001 0.00002 0.00003 3.14158 D2 -1.04723 0.00000 0.00000 0.00002 0.00002 -1.04721 D3 1.04716 0.00000 0.00001 0.00002 0.00004 1.04719 D4 -1.04723 0.00000 0.00001 0.00002 0.00003 -1.04721 D5 1.04716 0.00000 0.00001 0.00002 0.00002 1.04719 D6 3.14155 0.00000 0.00002 0.00002 0.00004 3.14159 D7 1.04716 0.00000 0.00000 0.00002 0.00002 1.04718 D8 3.14156 0.00000 0.00000 0.00002 0.00002 3.14157 D9 -1.04724 0.00000 0.00001 0.00002 0.00003 -1.04721 Item Value Threshold Converged? Maximum Force 0.002231 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012401 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-3.618268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.185493 1.157073 -0.000023 2 1 0 -1.185411 -0.601696 -1.015437 3 1 0 -1.185428 -0.601689 1.015406 4 1 0 1.152813 -0.966174 0.000017 5 1 0 1.152792 0.460050 -0.823444 6 1 0 1.152774 0.460071 0.823440 7 5 0 -0.880049 -0.015423 -0.000015 8 7 0 0.786768 -0.015362 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030846 0.000000 3 H 2.030847 2.030843 0.000000 4 H 3.158458 2.575128 2.575118 0.000000 5 H 2.575159 2.575142 3.158470 1.646877 0.000000 6 H 2.575149 3.158469 2.575145 1.646877 1.646884 7 B 1.211628 1.211628 1.211628 2.244205 2.244227 8 N 2.294432 2.294426 2.294425 1.018839 1.018847 6 7 8 6 H 0.000000 7 B 2.244224 0.000000 8 N 1.018848 1.666817 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] 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 -1.241514 -0.238980 -1.147897 2 1 0 -1.241507 -0.874616 0.780911 3 1 0 -1.241506 1.113596 0.366988 4 1 0 1.096712 0.193806 0.930865 5 1 0 1.096737 -0.903056 -0.297588 6 1 0 1.096734 0.709254 -0.633269 7 5 0 -0.936115 0.000000 -0.000002 8 7 0 0.730703 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3492163 17.5128213 17.5128170 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4316843204 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= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.735182 -0.677870 0.000001 -0.000001 Ang= -85.35 deg. Keep R1 ints in memory in canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246844144 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000176565 -0.000773908 0.000000051 2 1 0.000176423 0.000387042 0.000670350 3 1 0.000176267 0.000387427 -0.000670290 4 1 -0.000137579 0.000243316 -0.000000043 5 1 -0.000140603 -0.000124762 0.000216223 6 1 -0.000140678 -0.000125112 -0.000216880 7 5 -0.000636280 -0.000000099 -0.000000079 8 7 0.000525885 0.000006098 0.000000669 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773908 RMS 0.000342479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793620 RMS 0.000277281 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.50D-05 DEPred=-3.62D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2538D+00 7.4315D-02 Trust test= 1.24D+00 RLast= 2.48D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08339 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16107 0.18845 0.27798 0.31852 0.31855 Eigenvalues --- 0.31856 0.31862 0.47996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.04410240D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22251 -0.22251 Iteration 1 RMS(Cart)= 0.00100498 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28965 -0.00079 -0.00110 -0.00190 -0.00300 2.28665 R2 2.28965 -0.00079 -0.00110 -0.00190 -0.00300 2.28665 R3 2.28965 -0.00079 -0.00110 -0.00190 -0.00300 2.28665 R4 1.92533 -0.00028 0.00001 -0.00044 -0.00044 1.92489 R5 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R6 1.92534 -0.00028 0.00001 -0.00048 -0.00046 1.92488 R7 3.14983 0.00011 0.00471 -0.00236 0.00236 3.15218 A1 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A2 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A3 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82557 A4 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A5 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82556 A6 1.82559 0.00003 -0.00077 0.00074 -0.00003 1.82556 A7 1.88221 0.00004 0.00054 -0.00008 0.00045 1.88266 A8 1.88221 0.00004 0.00054 -0.00008 0.00045 1.88266 A9 1.93825 -0.00004 -0.00051 0.00009 -0.00042 1.93783 A10 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88266 A11 1.93827 -0.00004 -0.00050 0.00007 -0.00043 1.93784 A12 1.93827 -0.00004 -0.00051 0.00008 -0.00043 1.93784 D1 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D3 1.04719 0.00000 0.00001 0.00000 0.00000 1.04720 D4 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 D5 1.04719 0.00000 0.00001 0.00000 0.00001 1.04719 D6 3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D7 1.04718 0.00000 0.00000 0.00000 0.00001 1.04719 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04721 0.00000 0.00001 0.00000 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.002881 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-3.936724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.185654 1.155548 -0.000025 2 1 0 -1.185572 -0.600935 -1.014115 3 1 0 -1.185592 -0.600922 1.014086 4 1 0 1.152970 -0.966112 0.000013 5 1 0 1.152938 0.460020 -0.823380 6 1 0 1.152921 0.460035 0.823379 7 5 0 -0.880653 -0.015423 -0.000015 8 7 0 0.787411 -0.015361 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574992 0.000000 5 H 2.575012 2.575002 3.157626 1.646763 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294340 1.018608 1.018603 6 7 8 6 H 0.000000 7 B 2.244874 0.000000 8 N 1.018603 1.668064 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] 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 -1.241757 -1.170915 -0.012640 2 1 0 -1.241748 0.574513 1.020362 3 1 0 -1.241750 0.596407 -1.007721 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466462 -0.828463 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686182 17.4992981 17.4992889 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349855019 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= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr1416\2nd Year Comp Labs\Molecular Modelling\JR_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.779223 0.626746 -0.000001 0.000000 Ang= 77.62 deg. Keep R1 ints in memory in canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246889332 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040870 -0.000115494 -0.000000056 2 1 0.000039932 0.000057712 0.000099354 3 1 0.000040099 0.000057720 -0.000099372 4 1 -0.000053137 0.000100769 -0.000000023 5 1 -0.000051962 -0.000048733 0.000084399 6 1 -0.000051614 -0.000048580 -0.000084023 7 5 -0.000021819 0.000000426 -0.000000100 8 7 0.000057631 -0.000003820 -0.000000180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115494 RMS 0.000059754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122167 RMS 0.000057558 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.52D-06 DEPred=-3.94D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-03 DXNew= 1.2538D+00 1.7580D-02 Trust test= 1.15D+00 RLast= 5.86D-03 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08052 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16047 0.19850 0.23562 0.31852 0.31855 Eigenvalues --- 0.31856 0.31863 0.45672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.71660738D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26682 -0.32236 0.05554 Iteration 1 RMS(Cart)= 0.00029636 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28665 -0.00012 -0.00053 0.00001 -0.00051 2.28613 R2 2.28665 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R3 2.28665 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R4 1.92489 -0.00011 -0.00012 -0.00015 -0.00027 1.92462 R5 1.92488 -0.00011 -0.00013 -0.00012 -0.00025 1.92463 R6 1.92488 -0.00011 -0.00013 -0.00012 -0.00025 1.92463 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98751 A2 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98751 A3 1.82557 -0.00001 0.00018 -0.00022 -0.00004 1.82553 A4 1.98748 0.00001 -0.00015 0.00017 0.00003 1.98750 A5 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A6 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A7 1.88266 0.00001 -0.00001 0.00011 0.00009 1.88275 A8 1.88266 0.00001 -0.00001 0.00011 0.00009 1.88275 A9 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93774 A10 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A11 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A12 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.631175D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 113.8743 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8743 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5968 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5969 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8685 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8685 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0294 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8686 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0303 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0302 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9998 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0003 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0001 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9998 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9998 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9997 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9995 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.185654 1.155548 -0.000025 2 1 0 -1.185572 -0.600935 -1.014115 3 1 0 -1.185592 -0.600922 1.014086 4 1 0 1.152970 -0.966112 0.000013 5 1 0 1.152938 0.460020 -0.823380 6 1 0 1.152921 0.460035 0.823379 7 5 0 -0.880653 -0.015423 -0.000015 8 7 0 0.787411 -0.015361 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 2.574992 0.000000 5 H 2.575012 2.575002 3.157626 1.646763 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210041 2.244868 2.244876 8 N 2.294344 2.294338 2.294340 1.018608 1.018603 6 7 8 6 H 0.000000 7 B 2.244874 0.000000 8 N 1.018603 1.668064 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] 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 -1.241757 -1.170915 -0.012640 2 1 0 -1.241748 0.574513 1.020362 3 1 0 -1.241750 0.596407 -1.007721 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466462 -0.828463 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686182 17.4992981 17.4992889 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766713 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766715 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766715 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417343 0.417343 0.417343 -0.017535 -0.017535 -0.017535 8 N -0.027546 -0.027546 -0.027546 0.338484 0.338484 0.338484 7 8 1 H 0.417343 -0.027546 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017535 0.338484 5 H -0.017535 0.338484 6 H -0.017535 0.338484 7 B 3.582089 0.182849 8 N 0.182849 6.475919 Mulliken charges: 1 1 H -0.116957 2 H -0.116958 3 H -0.116958 4 H 0.302273 5 H 0.302273 6 H 0.302273 7 B 0.035637 8 N -0.591583 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315235 8 N 0.315235 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5651 Y= 0.0000 Z= 0.0000 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1082 YY= -15.5751 ZZ= -15.5751 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3554 YY= 0.1777 ZZ= 0.1777 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3936 YYY= 1.5910 ZZZ= -0.0515 XYY= 8.1087 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1087 YZZ= -1.5910 YYZ= 0.0515 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7227 YYYY= -34.2963 ZZZZ= -34.2962 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.7839 YYYZ= 0.0000 ZZZX= -0.0254 ZZZY= 0.0000 XXYY= -23.5234 XXZZ= -23.5233 YYZZ= -11.4321 XXYZ= 0.0000 YYXZ= 0.0254 ZZXY= -0.7839 N-N= 4.043498550185D+01 E-N=-2.729565401567D+02 KE= 8.236638723404D+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: Ammonia Borane Optimization Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00008 2.33620 4 H 1 py Ryd( 2p) 0.00029 2.90368 5 H 1 pz Ryd( 2p) 0.00001 2.33167 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00008 2.33620 9 H 2 py Ryd( 2p) 0.00008 2.46933 10 H 2 pz Ryd( 2p) 0.00022 2.76603 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00008 2.33620 14 H 3 py Ryd( 2p) 0.00009 2.48002 15 H 3 pz Ryd( 2p) 0.00022 2.75533 16 H 4 S Val( 1S) 0.56150 0.09976 17 H 4 S Ryd( 2S) 0.00110 0.55199 18 H 4 px Ryd( 2p) 0.00031 2.37498 19 H 4 py Ryd( 2p) 0.00056 2.91456 20 H 4 pz Ryd( 2p) 0.00022 2.29799 21 H 5 S Val( 1S) 0.56150 0.09976 22 H 5 S Ryd( 2S) 0.00110 0.55198 23 H 5 px Ryd( 2p) 0.00031 2.37499 24 H 5 py Ryd( 2p) 0.00031 2.45790 25 H 5 pz Ryd( 2p) 0.00047 2.75466 26 H 6 S Val( 1S) 0.56150 0.09976 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00031 2.37499 29 H 6 py Ryd( 2p) 0.00030 2.44637 30 H 6 pz Ryd( 2p) 0.00048 2.76619 31 B 7 S Cor( 1S) 1.99948 -6.58903 32 B 7 S Val( 2S) 0.85099 0.04279 33 B 7 S Ryd( 3S) 0.00019 0.80498 34 B 7 S Ryd( 4S) 0.00001 3.57322 35 B 7 px Val( 2p) 0.40526 0.09575 36 B 7 px Ryd( 3p) 0.00133 0.48330 37 B 7 py Val( 2p) 0.95392 0.11550 38 B 7 py Ryd( 3p) 0.00097 0.44952 39 B 7 pz Val( 2p) 0.95392 0.11550 40 B 7 pz Ryd( 3p) 0.00097 0.44952 41 B 7 dxy Ryd( 3d) 0.00008 1.70340 42 B 7 dxz Ryd( 3d) 0.00008 1.70339 43 B 7 dyz Ryd( 3d) 0.00093 1.98433 44 B 7 dx2y2 Ryd( 3d) 0.00130 1.95016 45 B 7 dz2 Ryd( 3d) 0.00105 1.97294 46 N 8 S Cor( 1S) 1.99973 -14.26088 47 N 8 S Val( 2S) 1.43848 -0.67187 48 N 8 S Ryd( 3S) 0.00104 1.39021 49 N 8 S Ryd( 4S) 0.00000 3.83675 50 N 8 px Val( 2p) 1.62710 -0.30118 51 N 8 px Ryd( 3p) 0.00337 0.79996 52 N 8 py Val( 2p) 1.44429 -0.27996 53 N 8 py Ryd( 3p) 0.00046 0.76248 54 N 8 pz Val( 2p) 1.44429 -0.27996 55 N 8 pz Ryd( 3p) 0.00046 0.76248 56 N 8 dxy Ryd( 3d) 0.00111 2.16250 57 N 8 dxz Ryd( 3d) 0.00111 2.16251 58 N 8 dyz Ryd( 3d) 0.00029 2.38732 59 N 8 dx2y2 Ryd( 3d) 0.00010 2.32237 60 N 8 dz2 Ryd( 3d) 0.00023 2.36568 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05878 0.00000 1.05827 0.00052 1.05878 H 2 -0.05878 0.00000 1.05827 0.00052 1.05878 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 B 7 -0.17049 1.99948 3.16409 0.00692 5.17049 N 8 -0.96208 1.99973 5.95417 0.00819 7.96208 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.31) N 8 [core]2S( 1.44)2p( 4.52) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 7 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0162 0.0002 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.2260 -0.0155 -0.8160 0.0070 -0.0088 0.0001 0.0040 0.0000 0.0005 -0.0263 -0.0141 2. (1.99085) BD ( 1) H 2 - B 7 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0079 -0.0141 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.2260 -0.0155 0.4004 -0.0034 0.7111 -0.0061 -0.0020 -0.0035 0.0217 -0.0070 0.0192 3. (1.99085) BD ( 1) H 3 - B 7 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0082 0.0139 ( 46.87%) 0.6846* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.2260 -0.0155 0.4156 -0.0035 -0.7023 0.0060 -0.0020 0.0034 -0.0222 -0.0075 0.0184 4. (1.99648) BD ( 1) H 4 - N 8 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0312 -0.0003 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.3435 0.0045 0.8160 0.0146 0.0088 0.0002 0.0199 0.0002 0.0002 -0.0075 -0.0088 5. (1.99648) BD ( 1) H 5 - N 8 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 0.0159 -0.0268 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.3435 0.0045 -0.4156 -0.0074 0.7023 0.0126 -0.0101 0.0171 -0.0100 0.0010 0.0058 6. (1.99648) BD ( 1) H 6 - N 8 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 0.0153 0.0272 ( 72.14%) 0.8494* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.3435 0.0045 -0.4004 -0.0072 -0.7111 -0.0127 -0.0097 -0.0173 0.0097 0.0012 0.0061 7. (1.99381) BD ( 1) B 7 - N 8 ( 18.11%) 0.4256* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 ( 81.89%) 0.9049* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 8. (1.99947) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 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 9. (1.99973) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 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 10. (0.00014) RY*( 1) H 1 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.1384 -0.0343 -0.0004 11. (0.00001) RY*( 2) H 1 s( 1.92%)p50.95( 98.08%) 12. (0.00001) RY*( 3) H 1 s( 0.14%)p99.99( 99.86%) 13. (0.00001) RY*( 4) H 1 s( 0.00%)p 1.00(100.00%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.1384 0.0169 0.0299 15. (0.00001) RY*( 2) H 2 s( 1.92%)p50.95( 98.08%) 16. (0.00001) RY*( 3) H 2 s( 0.03%)p99.99( 99.97%) 17. (0.00001) RY*( 4) H 2 s( 0.11%)p99.99( 99.89%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.1384 0.0175 -0.0295 19. (0.00001) RY*( 2) H 3 s( 1.92%)p50.95( 98.08%) 20. (0.00001) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 21. (0.00001) RY*( 4) H 3 s( 0.11%)p99.99( 99.89%) 22. (0.00119) RY*( 1) H 4 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.2941 -0.0415 -0.0004 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0108 0.9999 24. (0.00021) RY*( 3) H 4 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.9448 0.1385 0.0015 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.2941 0.0211 -0.0357 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8606 0.5093 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.9448 -0.0705 0.1192 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.2941 0.0204 0.0362 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8714 -0.4906 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.9448 -0.0679 -0.1207 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00100) RY*( 1) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 0.0005 0.2436 0.0001 0.0040 -0.0634 -0.1098 35. (0.00100) RY*( 2) B 7 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0133 0.9614 -0.0001 0.2436 -0.1268 -0.0020 -0.0035 36. (0.00067) RY*( 3) B 7 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1224 -0.0470 0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1861 -0.1074 37. (0.00002) RY*( 4) B 7 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 38. (0.00000) RY*( 5) B 7 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 40. (0.00000) RY*( 7) B 7 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 41. (0.00000) RY*( 8) B 7 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 42. (0.00000) RY*( 9) B 7 s( 0.56%)p 7.49( 4.23%)d99.99( 95.21%) 43. (0.00000) RY*(10) B 7 s( 0.18%)p13.51( 2.45%)d99.99( 97.37%) 44. (0.00048) RY*( 1) N 8 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1329 0.0767 45. (0.00032) RY*( 2) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0258 -0.0561 0.0000 -0.0001 0.9734 0.0015 0.0068 -0.1102 -0.1909 46. (0.00032) RY*( 3) N 8 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0258 -0.0560 -0.0015 0.9734 -0.2204 -0.0034 -0.0059 47. (0.00003) RY*( 4) N 8 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 48. (0.00000) RY*( 5) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 49. (0.00000) RY*( 6) N 8 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 50. (0.00000) RY*( 7) N 8 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 51. (0.00000) RY*( 8) N 8 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 52. (0.00000) RY*( 9) N 8 s( 1.38%)p 0.31( 0.43%)d71.22( 98.19%) 53. (0.00000) RY*(10) N 8 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 54. (0.00206) BD*( 1) H 1 - B 7 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 -0.0162 -0.0002 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.2260 0.0155 0.8160 -0.0070 0.0088 -0.0001 -0.0040 0.0000 -0.0005 0.0263 0.0141 55. (0.00206) BD*( 1) H 2 - B 7 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 0.0079 0.0141 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.2260 0.0155 -0.4004 0.0034 -0.7111 0.0061 0.0020 0.0035 -0.0217 0.0070 -0.0192 56. (0.00206) BD*( 1) H 3 - B 7 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 0.0082 -0.0139 ( 53.13%) -0.7289* B 7 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 0.2260 0.0155 -0.4156 0.0035 0.7023 -0.0060 0.0020 -0.0034 0.0222 0.0075 -0.0184 57. (0.00812) BD*( 1) H 4 - N 8 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0312 -0.0003 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.3435 0.0045 0.8160 0.0146 0.0088 0.0002 0.0199 0.0002 0.0002 -0.0075 -0.0088 58. (0.00812) BD*( 1) H 5 - N 8 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 0.0159 -0.0268 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.3435 0.0045 -0.4156 -0.0074 0.7023 0.0126 -0.0101 0.0171 -0.0100 0.0010 0.0058 59. (0.00812) BD*( 1) H 6 - N 8 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 0.0153 0.0272 ( 27.86%) -0.5278* N 8 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.3435 0.0045 -0.4004 -0.0072 -0.7111 -0.0127 -0.0097 -0.0173 0.0097 0.0012 0.0061 60. (0.00526) BD*( 1) B 7 - N 8 ( 81.89%) 0.9049* B 7 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3930 0.0205 -0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 ( 18.11%) -0.4256* N 8 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 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 - B 7 89.4 75.4 -- -- -- 90.6 253.4 2.0 2. BD ( 1) H 2 - B 7 147.5 298.0 -- -- -- 33.4 121.3 2.0 3. BD ( 1) H 3 - B 7 33.6 297.1 -- -- -- 145.6 120.4 2.0 4. BD ( 1) H 4 - N 8 90.6 249.0 -- -- -- 89.4 67.3 1.7 5. BD ( 1) H 5 - N 8 143.4 127.0 -- -- -- 37.5 309.4 1.7 6. BD ( 1) H 6 - N 8 35.6 128.1 -- -- -- 143.5 310.5 1.7 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 - B 7 / 57. BD*( 1) H 4 - N 8 2.15 0.76 0.036 1. BD ( 1) H 1 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 7 / 59. BD*( 1) H 6 - N 8 2.15 0.76 0.036 2. BD ( 1) H 2 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 7 / 58. BD*( 1) H 5 - N 8 2.15 0.76 0.036 3. BD ( 1) H 3 - B 7 / 60. BD*( 1) B 7 - N 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 8 / 34. RY*( 1) B 7 0.52 1.22 0.023 4. BD ( 1) H 4 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 8 / 60. BD*( 1) B 7 - N 8 0.81 0.94 0.025 7. BD ( 1) B 7 - N 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) B 7 - N 8 / 57. BD*( 1) H 4 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 58. BD*( 1) H 5 - N 8 1.47 1.02 0.035 7. BD ( 1) B 7 - N 8 / 59. BD*( 1) H 6 - N 8 1.47 1.02 0.035 8. CR ( 1) B 7 / 60. BD*( 1) B 7 - N 8 1.02 6.86 0.075 9. CR ( 1) N 8 / 36. RY*( 3) B 7 0.92 14.87 0.104 9. CR ( 1) N 8 / 60. BD*( 1) B 7 - N 8 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 7 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 7 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 8 1.99648 -0.67477 60(g),34(v) 5. BD ( 1) H 5 - N 8 1.99648 -0.67477 60(g) 6. BD ( 1) H 6 - N 8 1.99648 -0.67477 60(g) 7. BD ( 1) B 7 - N 8 1.99381 -0.59796 57(g),58(g),59(g),22(v) 26(v),30(v) 8. CR ( 1) B 7 1.99947 -6.58909 60(g) 9. CR ( 1) N 8 1.99973 -14.26075 36(v),60(g) 10. RY*( 1) H 1 0.00014 0.83238 11. RY*( 2) H 1 0.00001 2.30133 12. RY*( 3) H 1 0.00001 2.90609 13. RY*( 4) H 1 0.00001 2.33167 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.30133 16. RY*( 3) H 2 0.00001 2.46975 17. RY*( 4) H 2 0.00001 2.76801 18. RY*( 1) H 3 0.00014 0.83238 19. RY*( 2) H 3 0.00001 2.30133 20. RY*( 3) H 3 0.00001 2.48049 21. RY*( 4) H 3 0.00001 2.75728 22. RY*( 1) H 4 0.00119 0.72001 23. RY*( 2) H 4 0.00022 2.29792 24. RY*( 3) H 4 0.00021 2.15136 25. RY*( 4) H 4 0.00001 2.96011 26. RY*( 1) H 5 0.00119 0.71999 27. RY*( 2) H 5 0.00022 2.29792 28. RY*( 3) H 5 0.00021 2.15137 29. RY*( 4) H 5 0.00001 2.96012 30. RY*( 1) H 6 0.00119 0.71999 31. RY*( 2) H 6 0.00022 2.29792 32. RY*( 3) H 6 0.00021 2.15137 33. RY*( 4) H 6 0.00001 2.96012 34. RY*( 1) B 7 0.00100 0.54822 35. RY*( 2) B 7 0.00100 0.54822 36. RY*( 3) B 7 0.00067 0.60728 37. RY*( 4) B 7 0.00002 0.82440 38. RY*( 5) B 7 0.00000 3.51455 39. RY*( 6) B 7 0.00000 1.63811 40. RY*( 7) B 7 0.00000 1.63811 41. RY*( 8) B 7 0.00000 1.94468 42. RY*( 9) B 7 0.00000 1.86226 43. RY*( 10) B 7 0.00000 1.91821 44. RY*( 1) N 8 0.00048 1.25773 45. RY*( 2) N 8 0.00032 2.28891 46. RY*( 3) N 8 0.00032 2.28892 47. RY*( 4) N 8 0.00003 0.95480 48. RY*( 5) N 8 0.00000 0.76438 49. RY*( 6) N 8 0.00000 3.82309 50. RY*( 7) N 8 0.00000 0.76438 51. RY*( 8) N 8 0.00000 2.25285 52. RY*( 9) N 8 0.00000 2.28718 53. RY*( 10) N 8 0.00000 2.26471 54. BD*( 1) H 1 - B 7 0.00206 0.48687 55. BD*( 1) H 2 - B 7 0.00206 0.48687 56. BD*( 1) H 3 - B 7 0.00206 0.48687 57. BD*( 1) H 4 - N 8 0.00812 0.41799 58. BD*( 1) H 5 - N 8 0.00812 0.41800 59. BD*( 1) H 6 - N 8 0.00812 0.41800 60. BD*( 1) B 7 - N 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-104|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JR1416|09 -May-2018|0||# opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral =grid=ultrafine||Ammonia Borane Optimization||0,1|H,-1.1856542545,1.15 55484465,-0.0000250665|H,-1.1855719629,-0.6009351419,-1.0141148381|H,- 1.1855923973,-0.6009220697,1.0140864413|H,1.1529695891,-0.9661122859,0 .0000128282|H,1.1529376561,0.4600200596,-0.8233802068|H,1.1529206758,0 .460034513,0.8233793693|B,-0.8806534291,-0.0154225513,-0.0000148195|N, 0.7874107227,-0.0153610104,0.000000292||Version=EM64W-G09RevD.01|State =1-A|HF=-83.2246889|RMSD=1.614e-009|RMSF=5.975e-005|Dipole=2.1894961,0 .0000769,0.0000209|Quadrupole=-0.2642502,0.1321321,0.1321181,-0.000012 2,-0.0000057,-0.0000015|PG=C01 [X(B1H6N1)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 14:37:03 2018.