Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_nh3bh3.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.42171 1.8694 0. H -0.42193 0.30213 -0.90492 H -0.42199 0.30208 0.90486 H 1.86915 -0.22021 0.00006 H 1.86868 1.34701 -0.90498 H 1.86869 1.34709 0.90492 N -0.0266 0.82447 0. B 1.47365 0.82447 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 -0.421710 1.869399 0.000000 2 1 0 -0.421932 0.302126 -0.904922 3 1 0 -0.421991 0.302081 0.904863 4 1 0 1.869154 -0.220211 0.000060 5 1 0 1.868676 1.347010 -0.904978 6 1 0 1.868694 1.347092 0.904921 7 7 0 -0.026596 0.824468 0.000000 8 5 0 1.473654 0.824468 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 N 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 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 -1.061861 0.077248 1.042048 2 1 0 -1.062108 0.863819 -0.587840 3 1 0 -1.062162 -0.941016 -0.454080 4 1 0 1.228973 -0.077301 -1.041871 5 1 0 1.228515 0.941131 0.454148 6 1 0 1.228538 -0.863809 0.588043 7 7 0 -0.666762 -0.000007 -0.000029 8 5 0 0.833488 -0.000005 -0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 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 41.7274192595 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.1836748756 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 -- -14.43760 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25520 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78212 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.43760 -6.62437 -0.92390 -0.52662 -0.52661 1 1 H 1S 0.00028 0.00022 0.11636 0.12034 0.23096 2 2S -0.00030 0.00141 0.01521 0.07754 0.14881 3 3PX 0.00002 0.00031 0.00567 0.00323 0.00619 4 3PY -0.00001 -0.00001 -0.00118 0.00850 -0.00542 5 3PZ -0.00007 -0.00014 -0.01587 -0.00611 -0.01012 6 2 H 1S 0.00028 0.00022 0.11635 0.13982 -0.21994 7 2S -0.00030 0.00141 0.01521 0.09009 -0.14170 8 3PX 0.00002 0.00031 0.00567 0.00375 -0.00587 9 3PY -0.00006 -0.00011 -0.01316 -0.00047 0.01131 10 3PZ 0.00004 0.00008 0.00895 0.01060 -0.00115 11 3 H 1S 0.00028 0.00022 0.11635 -0.26042 -0.01136 12 2S -0.00030 0.00141 0.01521 -0.16778 -0.00732 13 3PX 0.00002 0.00031 0.00567 -0.00696 -0.00029 14 3PY 0.00007 0.00012 0.01433 -0.01047 -0.00484 15 3PZ 0.00003 0.00006 0.00692 -0.00553 0.00884 16 4 H 1S 0.00002 -0.00023 0.01230 -0.01356 -0.02608 17 2S 0.00007 0.00620 0.01072 -0.01284 -0.02468 18 3PX 0.00003 -0.00028 -0.00131 0.00034 0.00065 19 3PY 0.00000 0.00006 0.00014 0.00113 -0.00069 20 3PZ 0.00000 0.00083 0.00184 -0.00064 -0.00102 21 5 H 1S 0.00002 -0.00023 0.01230 0.02967 0.00142 22 2S 0.00007 0.00620 0.01073 0.02800 0.00131 23 3PX 0.00003 -0.00028 -0.00131 -0.00074 -0.00004 24 3PY 0.00000 -0.00075 -0.00167 -0.00108 -0.00063 25 3PZ 0.00000 -0.00036 -0.00080 -0.00058 0.00116 26 6 H 1S 0.00002 -0.00023 0.01230 -0.01576 0.02511 27 2S 0.00007 0.00620 0.01073 -0.01492 0.02368 28 3PX 0.00003 -0.00028 -0.00131 0.00039 -0.00063 29 3PY 0.00000 0.00069 0.00153 0.00009 0.00126 30 3PZ 0.00000 -0.00047 -0.00104 0.00128 0.00000 31 7 N 1S 0.99272 -0.00017 -0.20532 0.00000 0.00000 32 2S 0.03441 0.00015 0.43882 0.00000 0.00000 33 2PX -0.00071 -0.00032 -0.03031 0.00053 0.00068 34 2PY 0.00000 0.00000 0.00000 0.44406 -0.19113 35 2PZ 0.00000 0.00000 0.00001 0.19113 0.44406 36 3S 0.00415 0.00021 0.45330 -0.00002 -0.00002 37 3PX 0.00029 0.00079 -0.01863 0.00030 0.00039 38 3PY 0.00000 0.00000 0.00000 0.24363 -0.10486 39 3PZ 0.00000 0.00000 0.00001 0.10486 0.24363 40 4XX -0.00842 -0.00015 -0.00761 0.00001 0.00001 41 4YY -0.00829 -0.00015 -0.00675 -0.00655 -0.00901 42 4ZZ -0.00829 -0.00015 -0.00675 0.00654 0.00901 43 4XY 0.00000 0.00000 0.00000 -0.01284 0.00553 44 4XZ 0.00000 0.00000 0.00000 -0.00552 -0.01284 45 4YZ 0.00000 0.00000 0.00000 -0.01040 0.00756 46 8 B 1S -0.00001 0.99245 -0.04550 -0.00020 -0.00025 47 2S -0.00003 0.05938 0.06008 0.00027 0.00035 48 2PX -0.00040 -0.00222 -0.06925 -0.00011 -0.00014 49 2PY 0.00000 0.00000 0.00000 0.06645 -0.02860 50 2PZ 0.00000 0.00000 0.00001 0.02860 0.06645 51 3S -0.00076 -0.02852 -0.02398 0.00015 0.00019 52 3PX 0.00024 -0.00060 0.01092 -0.00001 -0.00002 53 3PY 0.00000 0.00000 0.00000 -0.00342 0.00147 54 3PZ 0.00000 0.00000 0.00000 -0.00148 -0.00343 55 4XX 0.00048 -0.00984 0.01877 0.00001 0.00002 56 4YY -0.00002 -0.01069 -0.00678 0.00052 0.00072 57 4ZZ -0.00002 -0.01069 -0.00678 -0.00054 -0.00074 58 4XY 0.00000 0.00000 0.00000 -0.00961 0.00414 59 4XZ 0.00000 0.00000 0.00000 -0.00414 -0.00961 60 4YZ 0.00000 0.00000 0.00000 0.00084 -0.00061 6 7 8 9 10 O O O O V Eigenvalues -- -0.51884 -0.36533 -0.25520 -0.25520 -0.00031 1 1 H 1S -0.07722 -0.04376 -0.08210 0.03205 -0.10253 2 2S -0.04622 -0.06722 -0.10512 0.04103 -0.76819 3 3PX 0.00748 0.00841 0.00263 -0.00103 0.00070 4 3PY 0.00049 0.00016 -0.00031 -0.00127 -0.00084 5 3PZ 0.00671 0.00222 0.00223 -0.00077 -0.01128 6 2 H 1S -0.07656 -0.04376 0.01330 -0.08716 -0.10251 7 2S -0.04578 -0.06721 0.01706 -0.11164 -0.76821 8 3PX 0.00749 0.00841 -0.00043 0.00279 0.00070 9 3PY 0.00553 0.00184 -0.00102 0.00182 -0.00935 10 3PZ -0.00379 -0.00125 -0.00086 -0.00148 0.00636 11 3 H 1S -0.07640 -0.04376 0.06883 0.05510 -0.10251 12 2S -0.04568 -0.06721 0.08817 0.07057 -0.76820 13 3PX 0.00749 0.00841 -0.00220 -0.00176 0.00070 14 3PY -0.00603 -0.00200 0.00201 0.00089 0.01019 15 3PZ -0.00293 -0.00097 0.00007 0.00155 0.00492 16 4 H 1S 0.09907 -0.14872 -0.25467 0.09938 0.02330 17 2S 0.06790 -0.15567 -0.27724 0.10819 -0.09510 18 3PX -0.00346 0.00049 0.00599 -0.00234 0.00287 19 3PY 0.00058 -0.00055 0.00196 0.00608 0.00015 20 3PZ 0.00777 -0.00740 -0.00499 0.00144 0.00198 21 5 H 1S 0.09897 -0.14861 0.21346 0.17086 0.02331 22 2S 0.06780 -0.15560 0.23247 0.18606 -0.09519 23 3PX -0.00345 0.00048 -0.00501 -0.00401 0.00288 24 3PY -0.00701 0.00668 -0.00539 -0.00075 -0.00179 25 3PZ -0.00339 0.00322 0.00184 -0.00590 -0.00086 26 6 H 1S 0.09899 -0.14862 0.04131 -0.27028 0.02331 27 2S 0.06782 -0.15560 0.04500 -0.29433 -0.09519 28 3PX -0.00345 0.00048 -0.00097 0.00635 0.00287 29 3PY 0.00644 -0.00613 0.00420 -0.00370 0.00164 30 3PZ -0.00438 0.00417 0.00478 0.00369 -0.00112 31 7 N 1S -0.00330 -0.04630 0.00002 -0.00001 -0.12918 32 2S 0.00806 0.11862 -0.00005 0.00002 0.21720 33 2PX 0.41964 0.35071 -0.00008 0.00003 -0.21468 34 2PY -0.00025 -0.00001 -0.03465 -0.07245 0.00001 35 2PZ -0.00096 -0.00005 -0.07245 0.03465 0.00002 36 3S -0.00219 0.17256 -0.00013 0.00004 1.49451 37 3PX 0.24346 0.20163 -0.00004 0.00002 -0.33783 38 3PY -0.00014 -0.00001 -0.01720 -0.03595 0.00002 39 3PZ -0.00053 -0.00004 -0.03599 0.01721 0.00003 40 4XX 0.00699 -0.00729 0.00001 0.00000 -0.02049 41 4YY -0.00287 -0.00084 0.00682 -0.00155 -0.03698 42 4ZZ -0.00291 -0.00084 -0.00682 0.00155 -0.03698 43 4XY 0.00001 0.00000 0.00847 0.01771 0.00000 44 4XZ 0.00003 0.00000 0.01770 -0.00847 0.00000 45 4YZ 0.00000 0.00000 0.00179 0.00787 0.00000 46 8 B 1S -0.16694 0.09257 0.00000 0.00000 -0.01153 47 2S 0.23275 -0.15138 0.00001 -0.00001 0.01003 48 2PX -0.08280 -0.28273 -0.00001 0.00000 0.08964 49 2PY -0.00004 0.00000 0.16595 0.34699 0.00001 50 2PZ -0.00013 0.00005 0.34701 -0.16596 0.00005 51 3S 0.12907 -0.07273 -0.00004 0.00002 0.22994 52 3PX -0.01358 -0.03639 -0.00002 0.00000 0.16897 53 3PY 0.00001 0.00000 0.07710 0.16121 0.00002 54 3PZ 0.00001 0.00002 0.16124 -0.07712 0.00016 55 4XX 0.01139 0.03181 -0.00001 0.00000 -0.00029 56 4YY -0.00748 -0.01876 0.01970 -0.00449 -0.00285 57 4ZZ -0.00748 -0.01877 -0.01968 0.00448 -0.00285 58 4XY 0.00000 0.00000 0.00419 0.00876 0.00000 59 4XZ 0.00002 0.00001 0.00877 -0.00420 0.00000 60 4YZ 0.00000 0.00000 0.00518 0.02274 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.06732 0.06732 0.23255 0.24781 0.24785 1 1 H 1S -0.07091 0.15478 0.04444 0.00134 -0.07161 2 2S -0.54294 1.18521 0.40043 0.00098 -0.05489 3 3PX 0.00307 -0.00671 -0.00110 -0.00044 0.02393 4 3PY -0.00870 -0.00332 0.00014 -0.00170 -0.00004 5 3PZ -0.00276 0.00768 0.00183 0.00013 -0.00011 6 2 H 1S 0.16949 -0.01599 0.04467 -0.06256 0.03454 7 2S 1.29788 -0.12240 0.40053 -0.04704 0.02503 8 3PX -0.00735 0.00069 -0.00118 0.02094 -0.01158 9 3PY 0.00622 -0.00585 0.00152 -0.00055 -0.00079 10 3PZ -0.00529 -0.00724 -0.00104 -0.00063 -0.00126 11 3 H 1S -0.09858 -0.13879 0.04466 0.06124 0.03685 12 2S -0.75497 -1.06281 0.40053 0.04605 0.02666 13 3PX 0.00427 0.00602 -0.00118 -0.02049 -0.01235 14 3PY 0.00095 0.00833 -0.00165 -0.00047 0.00058 15 3PZ 0.00889 -0.00197 -0.00080 0.00075 -0.00134 16 4 H 1S 0.01259 -0.02749 -0.02515 -0.00207 0.11090 17 2S 0.02761 -0.06037 -0.60089 -0.04057 2.17956 18 3PX 0.00091 -0.00200 0.01376 0.00003 -0.00175 19 3PY 0.00177 0.00070 0.00028 0.01442 0.00037 20 3PZ 0.00044 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0.08548 0.00000 -0.00001 48 2PX 0.05437 -0.12921 -0.26361 0.00000 0.00003 49 2PY 0.00000 0.00000 0.00000 0.00817 0.00000 50 2PZ 0.00001 -0.00003 -0.00002 0.00000 0.00816 51 3S 0.01424 -0.03628 0.05878 0.00000 -0.00001 52 3PX -0.00055 0.00075 -0.03759 0.00000 0.00001 53 3PY 0.00000 0.00000 0.00000 -0.03231 0.00000 54 3PZ 0.00001 -0.00002 -0.00001 0.00000 -0.03232 55 4XX -0.00978 0.02423 0.03074 0.00000 0.00000 56 4YY 0.00453 -0.01053 -0.01902 -0.00052 -0.00231 57 4ZZ 0.00453 -0.01053 -0.01902 0.00052 0.00232 58 4XY 0.00000 0.00000 0.00000 -0.01167 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01168 60 4YZ 0.00000 0.00000 0.00000 -0.00267 0.00060 36 37 38 39 40 36 3S 0.47057 37 3PX 0.05164 0.20055 38 3PY -0.00001 -0.00001 0.14388 39 3PZ -0.00001 -0.00002 0.00000 0.14389 40 4XX -0.00952 0.00074 0.00000 0.00000 0.00046 41 4YY -0.00647 -0.00150 -0.00142 -0.00631 0.00021 42 4ZZ -0.00646 -0.00150 0.00142 0.00631 0.00021 43 4XY 0.00000 0.00000 -0.00898 0.00000 0.00000 44 4XZ 0.00000 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1 1 1 H 1S 0.46657 2 2S 0.21260 3 3PX 0.00505 4 3PY 0.00276 5 3PZ 0.01188 6 2 H 1S 0.46658 7 2S 0.21262 8 3PX 0.00505 9 3PY 0.00901 10 3PZ 0.00563 11 3 H 1S 0.46658 12 2S 0.21262 13 3PX 0.00505 14 3PY 0.01019 15 3PZ 0.00445 16 4 H 1S 0.54598 17 2S 0.55143 18 3PX 0.00149 19 3PY 0.00169 20 3PZ 0.00403 21 5 H 1S 0.54594 22 2S 0.55157 23 3PX 0.00149 24 3PY 0.00359 25 3PZ 0.00212 26 6 H 1S 0.54594 27 2S 0.55157 28 3PX 0.00149 29 3PY 0.00329 30 3PZ 0.00242 31 7 N 1S 1.99176 32 2S 0.80102 33 2PX 0.92187 34 2PY 0.76841 35 2PZ 0.76842 36 3S 0.85646 37 3PX 0.50853 38 3PY 0.46133 39 3PZ 0.46132 40 4XX -0.01167 41 4YY -0.00830 42 4ZZ -0.00830 43 4XY 0.00846 44 4XZ 0.00845 45 4YZ 0.00419 46 8 B 1S 1.99128 47 2S 0.50951 48 2PX 0.43649 49 2PY 0.64583 50 2PZ 0.64589 51 3S 0.21171 52 3PX 0.02199 53 3PY 0.27133 54 3PZ 0.27138 55 4XX 0.01644 56 4YY 0.00698 57 4ZZ 0.00697 58 4XY 0.00624 59 4XZ 0.00625 60 4YZ 0.00911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454176 -0.021390 -0.021390 0.005355 -0.003239 -0.003240 2 H -0.021390 0.454233 -0.021390 -0.003235 -0.003239 0.005361 3 H -0.021390 -0.021390 0.454233 -0.003236 0.005361 -0.003237 4 H 0.005355 -0.003235 -0.003236 0.747931 -0.017992 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017992 0.748122 -0.017985 6 H -0.003240 0.005361 -0.003237 -0.017991 -0.017985 0.748114 7 N 0.321700 0.321661 0.321659 -0.028894 -0.028929 -0.028925 8 B -0.033114 -0.033113 -0.033109 0.422671 0.422612 0.422612 7 8 1 H 0.321700 -0.033114 2 H 0.321661 -0.033113 3 H 0.321659 -0.033109 4 H -0.028894 0.422671 5 H -0.028929 0.422612 6 H -0.028925 0.422612 7 N 6.402957 0.250717 8 B 0.250717 3.638116 Mulliken charges: 1 1 H 0.301142 2 H 0.301112 3 H 0.301110 4 H -0.104609 5 H -0.104710 6 H -0.104709 7 N -0.531945 8 B -0.057390 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371418 8 B -0.371418 Electronic spatial extent (au): = 109.4364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1928 YY= -14.9505 ZZ= -14.9501 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8283 YY= 0.4139 ZZ= 0.4144 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6014 YYY= -0.4284 ZZZ= 1.8975 XYY= -7.5298 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4284 YYZ= -1.8984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5973 YYYY= -31.3567 ZZZZ= -31.3519 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2660 YYYZ= 0.0000 ZZZX= -1.1811 ZZZY= 0.0003 XXYY= -20.6864 XXZZ= -20.6863 YYZZ= -10.4517 XXYZ= 0.0001 YYXZ= 1.1793 ZZXY= -0.2662 N-N= 4.172741925952D+01 E-N=-2.756667790343D+02 KE= 8.241615083968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.437605 21.961235 2 O -6.624366 10.785406 3 O -0.923904 1.855989 4 O -0.526618 1.264809 5 O -0.526614 1.264816 6 O -0.518839 1.339928 7 O -0.365329 1.173361 8 O -0.255205 0.781284 9 O -0.255200 0.781246 10 V -0.000306 1.164120 11 V 0.067317 1.162885 12 V 0.067319 1.162878 13 V 0.232549 0.919176 14 V 0.247809 0.654665 15 V 0.247845 0.654730 16 V 0.298017 1.122363 17 V 0.451276 1.358771 18 V 0.451287 1.358817 19 V 0.499883 1.735897 20 V 0.670922 2.017442 21 V 0.693223 1.728057 22 V 0.693265 1.728084 23 V 0.736516 2.343244 24 V 0.756644 2.808238 25 V 0.756654 2.808262 26 V 0.867432 2.115018 27 V 0.976796 2.052978 28 V 0.976803 2.053007 29 V 1.136978 2.639015 30 V 1.201140 2.124587 31 V 1.201167 2.124539 32 V 1.438303 2.440513 33 V 1.585404 2.560003 34 V 1.585483 2.559988 35 V 1.782116 3.126750 36 V 1.941763 3.000495 37 V 1.941906 3.000742 38 V 1.956222 2.824071 39 V 2.012721 3.248017 40 V 2.012768 3.248025 41 V 2.127588 2.824058 42 V 2.253952 3.105414 43 V 2.253994 3.105422 44 V 2.343131 3.794769 45 V 2.457144 3.281767 46 V 2.457289 3.281859 47 V 2.579990 3.656640 48 V 2.685651 3.451699 49 V 2.733925 3.770407 50 V 2.733966 3.770452 51 V 2.874872 3.790243 52 V 2.874956 3.790505 53 V 2.941552 5.036169 54 V 3.255650 4.690165 55 V 3.255662 4.690167 56 V 3.282688 4.365788 57 V 3.489367 4.926888 58 V 3.489476 4.927066 59 V 3.632693 8.031278 60 V 4.071787 9.378311 Total kinetic energy from orbitals= 8.241615083968D+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: Title Card Required 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) 0.54469 0.01316 2 H 1 S Ryd( 2S) 0.00173 0.61376 3 H 1 px Ryd( 2p) 0.00028 2.30896 4 H 1 py Ryd( 2p) 0.00014 2.22882 5 H 1 pz Ryd( 2p) 0.00067 2.74132 6 H 2 S Val( 1S) 0.54473 0.01315 7 H 2 S Ryd( 2S) 0.00173 0.61373 8 H 2 px Ryd( 2p) 0.00028 2.30902 9 H 2 py Ryd( 2p) 0.00050 2.58010 10 H 2 pz Ryd( 2p) 0.00030 2.38995 11 H 3 S Val( 1S) 0.54473 0.01316 12 H 3 S Ryd( 2S) 0.00173 0.61372 13 H 3 px Ryd( 2p) 0.00028 2.30904 14 H 3 py Ryd( 2p) 0.00057 2.64622 15 H 3 pz Ryd( 2p) 0.00024 2.32382 16 H 4 S Val( 1S) 1.03329 0.10859 17 H 4 S Ryd( 2S) 0.00015 0.83304 18 H 4 px Ryd( 2p) 0.00013 2.46915 19 H 4 py Ryd( 2p) 0.00002 2.40957 20 H 4 pz Ryd( 2p) 0.00026 3.01794 21 H 5 S Val( 1S) 1.03332 0.10849 22 H 5 S Ryd( 2S) 0.00015 0.83309 23 H 5 px Ryd( 2p) 0.00013 2.46878 24 H 5 py Ryd( 2p) 0.00022 2.90511 25 H 5 pz Ryd( 2p) 0.00007 2.52235 26 H 6 S Val( 1S) 1.03332 0.10849 27 H 6 S Ryd( 2S) 0.00015 0.83309 28 H 6 px Ryd( 2p) 0.00013 2.46880 29 H 6 py Ryd( 2p) 0.00019 2.82647 30 H 6 pz Ryd( 2p) 0.00010 2.60098 31 N 7 S Cor( 1S) 1.99958 -14.28344 32 N 7 S Val( 2S) 1.46373 -0.70790 33 N 7 S Ryd( 3S) 0.00018 1.47364 34 N 7 S Ryd( 4S) 0.00001 3.77499 35 N 7 px Val( 2p) 1.60664 -0.31856 36 N 7 px Ryd( 3p) 0.00081 0.78473 37 N 7 py Val( 2p) 1.45329 -0.30458 38 N 7 py Ryd( 3p) 0.00005 0.80715 39 N 7 pz Val( 2p) 1.45330 -0.30458 40 N 7 pz Ryd( 3p) 0.00005 0.80716 41 N 7 dxy Ryd( 3d) 0.00098 2.11892 42 N 7 dxz Ryd( 3d) 0.00098 2.11872 43 N 7 dyz Ryd( 3d) 0.00043 2.27367 44 N 7 dx2y2 Ryd( 3d) 0.00018 2.35730 45 N 7 dz2 Ryd( 3d) 0.00034 2.30174 46 B 8 S Cor( 1S) 1.99932 -6.51218 47 B 8 S Val( 2S) 0.76059 0.17436 48 B 8 S Ryd( 3S) 0.00048 1.01419 49 B 8 S Ryd( 4S) 0.00004 3.24935 50 B 8 px Val( 2p) 0.51070 0.15452 51 B 8 px Ryd( 3p) 0.00320 0.47116 52 B 8 py Val( 2p) 0.99676 0.15227 53 B 8 py Ryd( 3p) 0.00194 0.43749 54 B 8 pz Val( 2p) 0.99681 0.15231 55 B 8 pz Ryd( 3p) 0.00194 0.43750 56 B 8 dxy Ryd( 3d) 0.00014 1.93942 57 B 8 dxz Ryd( 3d) 0.00014 1.93981 58 B 8 dyz Ryd( 3d) 0.00080 2.04064 59 B 8 dx2y2 Ryd( 3d) 0.00139 2.03029 60 B 8 dz2 Ryd( 3d) 0.00100 2.03692 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.45249 0.00000 0.54469 0.00282 0.54751 H 2 0.45245 0.00000 0.54473 0.00282 0.54755 H 3 0.45245 0.00000 0.54473 0.00282 0.54755 H 4 -0.03386 0.00000 1.03329 0.00057 1.03386 H 5 -0.03388 0.00000 1.03332 0.00057 1.03388 H 6 -0.03388 0.00000 1.03332 0.00057 1.03388 N 7 -0.98053 1.99958 5.97695 0.00400 7.98053 B 8 -0.27524 1.99932 3.26485 0.01106 5.27524 ======================================================================= * 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( 0.54) H 2 1S( 0.54) H 3 1S( 0.54) H 4 1S( 1.03) H 5 1S( 1.03) H 6 1S( 1.03) N 7 [core]2S( 1.46)2p( 4.51) B 8 [core]2S( 0.76)2p( 2.50)3p( 0.01) 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 17.91320 0.08680 2 7 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99890 ( 99.973% of 4) Valence Lewis 13.91430 ( 99.388% of 14) ================== ============================ Total Lewis 17.91320 ( 99.518% of 18) ----------------------------------------------------- Valence non-Lewis 0.07363 ( 0.409% of 18) Rydberg non-Lewis 0.01317 ( 0.073% of 18) ================== ============================ Total non-Lewis 0.08680 ( 0.482% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99390) BD ( 1) H 1 - N 7 ( 26.69%) 0.5166* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0026 -0.0346 ( 73.31%) 0.8562* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3828 -0.0059 0.0603 0.0002 0.8140 0.0029 -0.0012 -0.0161 0.0020 0.0038 0.0132 2. (1.99390) BD ( 1) H 2 - N 7 ( 26.69%) 0.5167* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0286 0.0195 ( 73.31%) 0.8562* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3829 -0.0059 0.6748 0.0024 -0.4592 -0.0017 -0.0134 0.0091 -0.0125 -0.0053 -0.0026 3. (1.99390) BD ( 1) H 3 - N 7 ( 26.69%) 0.5167* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0052 -0.0312 -0.0151 ( 73.31%) 0.8562* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 0.3830 0.0059 0.7351 0.0027 0.3547 0.0013 -0.0146 -0.0070 -0.0105 0.0070 0.0056 4. (1.97918) BD ( 1) H 4 - B 8 ( 52.09%) 0.7217* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 0.0011 0.0155 ( 47.91%) 0.6922* B 8 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5185 0.0038 0.0003 0.2530 0.0216 -0.0604 0.0011 -0.8137 0.0151 -0.0004 -0.0050 0.0034 0.0002 0.0261 5. (1.97916) BD ( 1) H 5 - B 8 ( 52.09%) 0.7217* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 -0.0140 -0.0068 ( 47.91%) 0.6922* B 8 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 0.2528 0.0216 0.7349 -0.0137 0.3547 -0.0066 0.0045 0.0022 0.0180 -0.0183 -0.0059 6. (1.97916) BD ( 1) H 6 - B 8 ( 52.09%) 0.7217* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 0.0128 -0.0087 ( 47.91%) 0.6922* B 8 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 0.2528 0.0216 -0.6746 0.0126 0.4593 -0.0086 -0.0042 0.0028 -0.0214 -0.0154 -0.0008 7. (1.99509) BD ( 1) N 7 - B 8 ( 79.18%) 0.8898* N 7 s( 43.97%)p 1.27( 56.03%)d 0.00( 0.00%) 0.0001 0.6630 0.0067 0.0008 0.7483 -0.0176 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 ( 20.82%) 0.4563* B 8 s( 19.46%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 0.4400 -0.0308 -0.0011 -0.8943 -0.0551 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0451 -0.0261 8. (1.99959) CR ( 1) N 7 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 9. (1.99932) CR ( 1) B 8 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 10. (0.00184) RY*( 1) H 1 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 0.2344 0.0016 0.0216 11. (0.00018) RY*( 2) H 1 s( 5.54%)p17.06( 94.46%) 0.0014 0.2353 -0.9699 -0.0045 -0.0616 12. (0.00013) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.9973 -0.0739 13. (0.00001) RY*( 4) H 1 s( 0.13%)p99.99( 99.87%) 14. (0.00185) RY*( 1) H 2 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9719 0.2342 0.0179 -0.0122 15. (0.00018) RY*( 2) H 2 s( 5.53%)p17.09( 94.47%) 0.0014 0.2351 -0.9700 -0.0508 0.0354 16. (0.00013) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0007 -0.5626 -0.8267 17. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 18. (0.00185) RY*( 1) H 3 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9719 0.2342 -0.0195 -0.0095 19. (0.00018) RY*( 2) H 3 s( 5.53%)p17.09( 94.47%) 0.0014 0.2351 -0.9700 0.0557 0.0274 20. (0.00013) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0005 -0.4346 0.9006 21. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 22. (0.00015) RY*( 1) H 4 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 -0.0049 -0.0656 23. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.49%)p99.99( 99.51%) 25. (0.00001) RY*( 4) H 4 s( 0.46%)p99.99( 99.54%) 26. (0.00015) RY*( 1) H 5 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 0.0594 0.0286 27. (0.00001) RY*( 2) H 5 s( 0.49%)p99.99( 99.51%) 28. (0.00001) RY*( 3) H 5 s( 0.37%)p99.99( 99.63%) 29. (0.00002) RY*( 4) H 5 s( 0.09%)p99.99( 99.91%) 30. (0.00015) RY*( 1) H 6 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 -0.0545 0.0371 31. (0.00001) RY*( 2) H 6 s( 0.49%)p99.99( 99.51%) 32. (0.00001) RY*( 3) H 6 s( 0.31%)p99.99( 99.69%) 33. (0.00002) RY*( 4) H 6 s( 0.14%)p99.99( 99.86%) 34. (0.00055) RY*( 1) N 7 s( 0.00%)p 1.00( 4.79%)d19.90( 95.21%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0226 -0.2176 0.0001 0.0011 -0.9272 0.0050 -0.2970 0.0327 0.0566 35. (0.00055) RY*( 2) N 7 s( 0.00%)p 1.00( 4.83%)d19.72( 95.17%) 0.0000 0.0000 0.0006 -0.0002 0.0000 -0.0001 -0.0001 -0.0013 -0.0226 -0.2185 -0.0050 -0.9269 0.0654 0.1484 0.2572 36. (0.00022) RY*( 3) N 7 s( 10.37%)p 8.56( 88.83%)d 0.08( 0.79%) 0.0000 0.0182 0.3094 -0.0875 0.0039 0.9425 0.0000 0.0001 0.0000 0.0006 0.0000 0.0000 0.0000 -0.0771 0.0445 37. (0.00004) RY*( 4) N 7 s( 80.88%)p 0.14( 10.99%)d 0.10( 8.13%) 38. (0.00000) RY*( 5) N 7 s( 0.00%)p 1.00( 94.74%)d 0.06( 5.26%) 39. (0.00000) RY*( 6) N 7 s( 99.86%)p 0.00( 0.14%)d 0.00( 0.00%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 94.79%)d 0.05( 5.21%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 42. (0.00000) RY*( 9) N 7 s( 6.70%)p 0.02( 0.14%)d13.90( 93.16%) 43. (0.00000) RY*(10) N 7 s( 2.21%)p 0.17( 0.38%)d44.09( 97.41%) 44. (0.00180) RY*( 1) B 8 s( 0.00%)p 1.00( 92.70%)d 0.08( 7.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9625 0.0000 -0.0007 -0.2438 0.0002 -0.1138 0.0128 0.0222 45. (0.00180) RY*( 2) B 8 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0007 0.0227 0.9625 -0.0002 -0.2438 0.0256 0.0570 0.0986 46. (0.00113) RY*( 3) B 8 s( 7.82%)p10.97( 85.77%)d 0.82( 6.42%) 0.0000 -0.0062 0.2239 -0.1673 -0.0822 0.9225 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.2193 0.1267 47. (0.00003) RY*( 4) B 8 s( 95.33%)p 0.01( 0.92%)d 0.04( 3.76%) 48. (0.00000) RY*( 5) B 8 s( 93.75%)p 0.07( 6.25%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 1.36%)d72.63( 98.64%) 52. (0.00000) RY*( 9) B 8 s( 2.32%)p 2.61( 6.05%)d39.50( 91.63%) 53. (0.00000) RY*(10) B 8 s( 0.70%)p 3.95( 2.78%)d99.99( 96.51%) 54. (0.01791) BD*( 1) H 1 - N 7 ( 73.31%) 0.8562* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0026 -0.0346 ( 26.69%) -0.5166* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3828 -0.0059 0.0603 0.0002 0.8140 0.0029 -0.0012 -0.0161 0.0020 0.0038 0.0132 55. (0.01794) BD*( 1) H 2 - N 7 ( 73.31%) 0.8562* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0286 0.0195 ( 26.69%) -0.5167* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3829 -0.0059 0.6748 0.0024 -0.4592 -0.0017 -0.0134 0.0091 -0.0125 -0.0053 -0.0026 56. (0.01794) BD*( 1) H 3 - N 7 ( 73.31%) 0.8562* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0052 -0.0312 -0.0151 ( 26.69%) -0.5167* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 0.3830 0.0059 0.7351 0.0027 0.3547 0.0013 -0.0146 -0.0070 -0.0105 0.0070 0.0056 57. (0.00565) BD*( 1) H 4 - B 8 ( 47.91%) 0.6922* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 -0.0011 -0.0155 ( 52.09%) -0.7217* B 8 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5185 -0.0038 -0.0003 -0.2530 -0.0216 0.0604 -0.0011 0.8137 -0.0151 0.0004 0.0050 -0.0034 -0.0002 -0.0261 58. (0.00565) BD*( 1) H 5 - B 8 ( 47.91%) 0.6922* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 0.0140 0.0068 ( 52.09%) -0.7217* B 8 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 -0.2528 -0.0216 -0.7349 0.0137 -0.3547 0.0066 -0.0045 -0.0022 -0.0180 0.0183 0.0059 59. (0.00565) BD*( 1) H 6 - B 8 ( 47.91%) 0.6922* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 -0.0128 0.0087 ( 52.09%) -0.7217* B 8 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 -0.2528 -0.0216 0.6746 -0.0126 -0.4593 0.0086 0.0042 -0.0028 0.0214 0.0154 0.0008 60. (0.00289) BD*( 1) N 7 - B 8 ( 20.82%) 0.4563* N 7 s( 43.97%)p 1.27( 56.03%)d 0.00( 0.00%) -0.0001 -0.6630 -0.0067 -0.0008 -0.7483 0.0176 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0023 ( 79.18%) -0.8898* B 8 s( 19.46%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 -0.4400 0.0308 0.0011 0.8943 0.0551 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0451 0.0261 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 - N 7 158.9 348.9 -- -- -- 25.7 171.1 4.7 2. BD ( 1) H 2 - N 7 58.3 294.6 -- -- -- 120.5 119.9 4.7 3. BD ( 1) H 3 - N 7 66.0 67.2 -- -- -- 113.1 242.2 4.7 4. BD ( 1) H 4 - B 8 21.1 168.9 -- -- -- 160.6 347.8 1.8 5. BD ( 1) H 5 - B 8 114.0 247.2 -- -- -- 65.7 69.2 1.8 6. BD ( 1) H 6 - B 8 121.8 114.6 -- -- -- 57.8 292.5 1.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 7 / 45. RY*( 2) B 8 0.95 1.17 0.030 1. BD ( 1) H 1 - N 7 / 57. BD*( 1) H 4 - B 8 1.22 1.25 0.035 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.91 1.04 0.027 2. BD ( 1) H 2 - N 7 / 44. RY*( 1) B 8 0.65 1.17 0.025 2. BD ( 1) H 2 - N 7 / 59. BD*( 1) H 6 - B 8 1.22 1.25 0.035 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.91 1.04 0.027 3. BD ( 1) H 3 - N 7 / 44. RY*( 1) B 8 0.77 1.17 0.027 3. BD ( 1) H 3 - N 7 / 58. BD*( 1) H 5 - B 8 1.22 1.25 0.035 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.91 1.04 0.027 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 3.99 0.60 0.044 4. BD ( 1) H 4 - B 8 / 58. BD*( 1) H 5 - B 8 0.98 0.96 0.027 4. BD ( 1) H 4 - B 8 / 59. BD*( 1) H 6 - B 8 0.98 0.96 0.027 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 3.99 0.60 0.044 5. BD ( 1) H 5 - B 8 / 57. BD*( 1) H 4 - B 8 0.98 0.96 0.027 5. BD ( 1) H 5 - B 8 / 59. BD*( 1) H 6 - B 8 0.98 0.96 0.027 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 3.99 0.60 0.044 6. BD ( 1) H 6 - B 8 / 57. BD*( 1) H 4 - B 8 0.98 0.96 0.027 6. BD ( 1) H 6 - B 8 / 58. BD*( 1) H 5 - B 8 0.98 0.96 0.027 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.51 1.42 0.024 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.51 1.42 0.024 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.51 1.42 0.024 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.00 0.96 0.028 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.00 0.96 0.028 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.00 0.96 0.028 8. CR ( 1) N 7 / 46. RY*( 3) B 8 1.66 14.99 0.141 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 1.48 14.70 0.132 9. CR ( 1) B 8 / 54. BD*( 1) H 1 - N 7 0.58 6.77 0.056 9. CR ( 1) B 8 / 55. BD*( 1) H 2 - N 7 0.58 6.77 0.056 9. CR ( 1) B 8 / 56. BD*( 1) H 3 - N 7 0.58 6.77 0.056 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 0.60 6.93 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99390 -0.62646 57(v),45(v),60(g) 2. BD ( 1) H 2 - N 7 1.99390 -0.62646 59(v),60(g),44(v) 3. BD ( 1) H 3 - N 7 1.99390 -0.62647 58(v),60(g),44(v) 4. BD ( 1) H 4 - B 8 1.97918 -0.33932 54(v),58(g),59(g) 5. BD ( 1) H 5 - B 8 1.97916 -0.33927 56(v),57(g),59(g) 6. BD ( 1) H 6 - B 8 1.97916 -0.33927 55(v),57(g),58(g) 7. BD ( 1) N 7 - B 8 1.99509 -0.70308 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99959 -14.28343 46(v),60(g) 9. CR ( 1) B 8 1.99932 -6.51246 60(g),55(v),56(v),54(v) 10. RY*( 1) H 1 0.00184 0.71276 11. RY*( 2) H 1 0.00018 2.18201 12. RY*( 3) H 1 0.00013 2.22599 13. RY*( 4) H 1 0.00001 2.76112 14. RY*( 1) H 2 0.00185 0.71256 15. RY*( 2) H 2 0.00018 2.18217 16. RY*( 3) H 2 0.00013 2.22599 17. RY*( 4) H 2 0.00001 2.76110 18. RY*( 1) H 3 0.00185 0.71253 19. RY*( 2) H 3 0.00018 2.18218 20. RY*( 3) H 3 0.00013 2.22598 21. RY*( 4) H 3 0.00001 2.76111 22. RY*( 1) H 4 0.00015 0.83777 23. RY*( 2) H 4 0.00002 2.40621 24. RY*( 3) H 4 0.00001 2.45401 25. RY*( 4) H 4 0.00001 3.02843 26. RY*( 1) H 5 0.00015 0.83780 27. RY*( 2) H 5 0.00001 2.45367 28. RY*( 3) H 5 0.00001 2.91128 29. RY*( 4) H 5 0.00002 2.52329 30. RY*( 1) H 6 0.00015 0.83781 31. RY*( 2) H 6 0.00001 2.45368 32. RY*( 3) H 6 0.00001 2.83192 33. RY*( 4) H 6 0.00002 2.60264 34. RY*( 1) N 7 0.00055 2.22336 35. RY*( 2) N 7 0.00055 2.22260 36. RY*( 3) N 7 0.00022 0.81936 37. RY*( 4) N 7 0.00004 1.48941 38. RY*( 5) N 7 0.00000 0.87462 39. RY*( 6) N 7 0.00000 3.77122 40. RY*( 7) N 7 0.00000 0.87401 41. RY*( 8) N 7 0.00000 2.09821 42. RY*( 9) N 7 0.00000 2.28007 43. RY*( 10) N 7 0.00000 2.15825 44. RY*( 1) B 8 0.00180 0.54294 45. RY*( 2) B 8 0.00180 0.54297 46. RY*( 3) B 8 0.00113 0.71155 47. RY*( 4) B 8 0.00003 0.87950 48. RY*( 5) B 8 0.00000 3.27026 49. RY*( 6) B 8 0.00000 1.86643 50. RY*( 7) B 8 0.00000 1.86681 51. RY*( 8) B 8 0.00000 2.00333 52. RY*( 9) B 8 0.00000 1.89747 53. RY*( 10) B 8 0.00000 1.97094 54. BD*( 1) H 1 - N 7 0.01791 0.25983 55. BD*( 1) H 2 - N 7 0.01794 0.25983 56. BD*( 1) H 3 - N 7 0.01794 0.25984 57. BD*( 1) H 4 - B 8 0.00565 0.62068 58. BD*( 1) H 5 - B 8 0.00565 0.62046 59. BD*( 1) H 6 - B 8 0.00565 0.62046 60. BD*( 1) N 7 - B 8 0.00289 0.41671 ------------------------------- Total Lewis 17.91320 ( 99.5178%) Valence non-Lewis 0.07363 ( 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 0.015263168 -0.058058301 -0.000007351 2 1 0.015277569 0.029018253 0.050276130 3 1 0.015274616 0.029018830 -0.050271435 4 1 0.011236977 -0.052360319 0.000004891 5 1 0.011215649 0.026141742 -0.045274008 6 1 0.011202653 0.026148108 0.045271391 7 7 -0.096508317 0.000001979 -0.000003393 8 5 0.017037686 0.000089709 0.000003775 ------------------------------------------------------------------- Cartesian Forces: Max 0.096508317 RMS 0.034760589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059703792 RMS 0.028230653 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=-6.01003865D-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)= 0.06059289 RMS(Int)= 0.00109892 Iteration 2 RMS(Cart)= 0.00154965 RMS(Int)= 0.00020257 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05970 0.00000 -0.11673 -0.11673 1.99435 R2 2.11110 -0.05970 0.00000 -0.11673 -0.11673 1.99437 R3 2.11109 -0.05969 0.00000 -0.11671 -0.11671 1.99438 R4 2.11090 0.05295 0.00000 0.10349 0.10349 2.21439 R5 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R6 2.11115 0.05286 0.00000 0.10337 0.10337 2.21452 R7 2.83506 0.05069 0.00000 0.09784 0.09784 2.93290 A1 1.88829 -0.00660 0.00000 -0.02219 -0.02240 1.86589 A2 1.88831 -0.00660 0.00000 -0.02218 -0.02239 1.86592 A3 1.93230 0.00632 0.00000 0.02125 0.02102 1.95333 A4 1.88832 -0.00660 0.00000 -0.02220 -0.02241 1.86592 A5 1.93251 0.00631 0.00000 0.02123 0.02101 1.95352 A6 1.93257 0.00631 0.00000 0.02123 0.02101 1.95358 A7 1.88840 0.00845 0.00000 0.02842 0.02803 1.91643 A8 1.88837 0.00846 0.00000 0.02844 0.02805 1.91643 A9 1.93271 -0.00812 0.00000 -0.02731 -0.02769 1.90501 A10 1.88842 0.00843 0.00000 0.02838 0.02800 1.91642 A11 1.93220 -0.00806 0.00000 -0.02711 -0.02749 1.90471 A12 1.93222 -0.00807 0.00000 -0.02716 -0.02754 1.90469 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04715 0.00000 0.00000 -0.00002 -0.00002 -1.04717 D3 1.04706 0.00001 0.00000 0.00004 0.00004 1.04709 D4 -1.04735 0.00000 0.00000 0.00000 0.00001 -1.04735 D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D6 3.14136 0.00001 0.00000 0.00003 0.00003 3.14139 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D9 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04729 Item Value Threshold Converged? Maximum Force 0.059704 0.000450 NO RMS Force 0.028231 0.000300 NO Maximum Displacement 0.124440 0.001800 NO RMS Displacement 0.060113 0.001200 NO Predicted change in Energy=-3.072840D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.442761 1.803548 -0.000004 2 1 0 -0.442921 0.335029 -0.847895 3 1 0 -0.442970 0.334981 0.847853 4 1 0 1.887641 -0.282441 0.000056 5 1 0 1.887281 1.378120 -0.958819 6 1 0 1.887258 1.378209 0.958756 7 7 0 -0.048799 0.824472 0.000002 8 5 0 1.503223 0.824515 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695721 0.000000 3 H 1.695745 1.695748 0.000000 4 H 3.127639 2.555740 2.555722 0.000000 5 H 2.555271 2.555422 3.127662 1.917526 0.000000 6 H 2.555215 3.127610 2.555501 1.917515 1.917575 7 N 1.055365 1.055375 1.055378 2.230483 2.230307 8 B 2.178385 2.178529 2.178572 1.171805 1.171880 6 7 8 6 H 0.000000 7 N 2.230280 0.000000 8 B 1.171871 1.552022 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 -1.082066 0.187810 0.960883 2 1 0 -1.082269 0.738264 -0.643009 3 1 0 -1.082326 -0.926004 -0.317776 4 1 0 1.248269 -0.212410 -1.086430 5 1 0 1.247967 1.047189 0.359363 6 1 0 1.247935 -0.834759 0.727280 7 7 0 -0.688135 -0.000007 -0.000023 8 5 0 0.863887 -0.000008 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5290475 19.1468055 19.1466672 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 41.3771112369 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= 7.04D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_nh3bh3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998230 0.059473 -0.000005 0.000004 Ang= 6.82 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2156707159 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 0.008843517 -0.024578475 -0.000004952 2 1 0.008843262 0.012290600 0.021286574 3 1 0.008839306 0.012302194 -0.021285654 4 1 0.000934721 -0.020454201 0.000008434 5 1 0.000950094 0.010203658 -0.017686551 6 1 0.000951058 0.010213003 0.017684332 7 7 -0.054455130 -0.000019139 0.000001324 8 5 0.025093173 0.000042360 -0.000003506 ------------------------------------------------------------------- Cartesian Forces: Max 0.054455130 RMS 0.016952509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027929045 RMS 0.012297729 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 0.05715 0.06207 0.06209 Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28460 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34155 RFO step: Lambda=-1.86581264D-03 EMin= 8.94965560D-03 Quartic linear search produced a step of 0.70703. Iteration 1 RMS(Cart)= 0.04352227 RMS(Int)= 0.00174695 Iteration 2 RMS(Cart)= 0.00177184 RMS(Int)= 0.00085013 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00085012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99435 -0.02611 -0.08253 -0.00710 -0.08963 1.90472 R2 1.99437 -0.02610 -0.08253 -0.00709 -0.08963 1.90475 R3 1.99438 -0.02611 -0.08252 -0.00712 -0.08964 1.90474 R4 2.21439 0.01963 0.07317 -0.01248 0.06070 2.27509 R5 2.21453 0.01960 0.07309 -0.01243 0.06067 2.27520 R6 2.21452 0.01961 0.07308 -0.01240 0.06068 2.27520 R7 2.93290 0.02793 0.06917 0.03623 0.10540 3.03830 A1 1.86589 -0.00097 -0.01584 0.02010 0.00412 1.87001 A2 1.86592 -0.00097 -0.01583 0.02005 0.00408 1.87000 A3 1.95333 0.00089 0.01486 -0.01857 -0.00386 1.94947 A4 1.86592 -0.00097 -0.01584 0.02017 0.00419 1.87010 A5 1.95352 0.00089 0.01485 -0.01853 -0.00383 1.94969 A6 1.95358 0.00090 0.01485 -0.01844 -0.00375 1.94983 A7 1.91643 0.00643 0.01982 0.03071 0.04857 1.96500 A8 1.91643 0.00643 0.01984 0.03065 0.04852 1.96495 A9 1.90501 -0.00654 -0.01958 -0.03126 -0.05254 1.85248 A10 1.91642 0.00642 0.01980 0.03066 0.04851 1.96494 A11 1.90471 -0.00649 -0.01944 -0.03101 -0.05214 1.85257 A12 1.90469 -0.00649 -0.01947 -0.03091 -0.05207 1.85262 D1 3.14154 0.00000 0.00001 -0.00001 0.00000 3.14154 D2 -1.04717 0.00000 -0.00001 -0.00006 -0.00007 -1.04724 D3 1.04709 0.00000 0.00003 0.00005 0.00007 1.04717 D4 -1.04735 0.00000 0.00000 -0.00006 -0.00006 -1.04741 D5 1.04713 -0.00001 -0.00001 -0.00012 -0.00012 1.04700 D6 3.14139 0.00000 0.00002 0.00000 0.00001 3.14141 D7 1.04716 0.00000 0.00000 0.00005 0.00005 1.04721 D8 -3.14155 0.00000 -0.00002 0.00000 -0.00002 -3.14157 D9 -1.04729 0.00001 0.00001 0.00011 0.00012 -1.04716 Item Value Threshold Converged? Maximum Force 0.027929 0.000450 NO RMS Force 0.012298 0.000300 NO Maximum Displacement 0.093331 0.001800 NO RMS Displacement 0.043657 0.001200 NO Predicted change in Energy=-8.221531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.438862 1.760915 0.000001 2 1 0 -0.438923 0.356278 -0.811054 3 1 0 -0.439044 0.356246 0.810991 4 1 0 1.876447 -0.331830 0.000069 5 1 0 1.876369 1.402852 -1.001592 6 1 0 1.876436 1.402932 1.001522 7 7 0 -0.066136 0.824429 0.000008 8 5 0 1.541663 0.824611 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621979 0.000000 3 H 1.621974 1.622045 0.000000 4 H 3.120935 2.548009 2.548046 0.000000 5 H 2.547880 2.547980 3.121214 2.003109 0.000000 6 H 2.547902 3.121187 2.548196 2.003074 2.003114 7 N 1.007934 1.007948 1.007943 2.260656 2.260775 8 B 2.190695 2.190859 2.190952 1.203925 1.203984 6 7 8 6 H 0.000000 7 N 2.260815 0.000000 8 B 1.203983 1.607799 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 -1.080844 0.151399 0.924207 2 1 0 -1.081080 0.724711 -0.593071 3 1 0 -1.081202 -0.876004 -0.330881 4 1 0 1.234203 -0.187032 -1.141286 5 1 0 1.234343 1.081885 0.408649 6 1 0 1.234409 -0.894869 0.732554 7 7 0 -0.708235 -0.000009 -0.000006 8 5 0 0.899564 -0.000005 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4829487 18.4353390 18.4351896 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 41.2023561874 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: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_nh3bh3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.015321 -0.000033 0.000004 Ang= -1.76 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2234695419 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 -0.002660515 0.009930886 -0.000003699 2 1 -0.002655993 -0.004958909 -0.008586554 3 1 -0.002657897 -0.004959466 0.008586705 4 1 -0.000296149 -0.003496308 0.000002808 5 1 -0.000293087 0.001729596 -0.003012692 6 1 -0.000305214 0.001735611 0.003008776 7 7 -0.005438830 0.000012240 0.000005948 8 5 0.014307684 0.000006350 -0.000001291 ------------------------------------------------------------------- Cartesian Forces: Max 0.014307684 RMS 0.004947145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013413233 RMS 0.004412420 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= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4465D-01 Trust test= 9.49D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05754 0.06735 0.06735 Eigenvalues --- 0.13995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25170 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32662 0.45652 RFO step: Lambda=-1.64315315D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01474. Iteration 1 RMS(Cart)= 0.01458461 RMS(Int)= 0.00014443 Iteration 2 RMS(Cart)= 0.00018158 RMS(Int)= 0.00005347 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90472 0.01021 0.00132 0.01904 0.02036 1.92508 R2 1.90475 0.01020 0.00132 0.01900 0.02033 1.92507 R3 1.90474 0.01020 0.00132 0.01901 0.02033 1.92507 R4 2.27509 0.00327 -0.00089 0.01928 0.01839 2.29347 R5 2.27520 0.00326 -0.00089 0.01923 0.01834 2.29354 R6 2.27520 0.00325 -0.00089 0.01922 0.01832 2.29352 R7 3.03830 0.01341 -0.00155 0.05238 0.05083 3.08913 A1 1.87001 0.00114 -0.00006 0.00594 0.00587 1.87587 A2 1.87000 0.00114 -0.00006 0.00596 0.00588 1.87589 A3 1.94947 -0.00105 0.00006 -0.00542 -0.00538 1.94409 A4 1.87010 0.00114 -0.00006 0.00589 0.00581 1.87591 A5 1.94969 -0.00106 0.00006 -0.00553 -0.00549 1.94421 A6 1.94983 -0.00106 0.00006 -0.00553 -0.00549 1.94434 A7 1.96500 0.00141 -0.00072 0.01322 0.01238 1.97738 A8 1.96495 0.00141 -0.00072 0.01325 0.01240 1.97735 A9 1.85248 -0.00162 0.00077 -0.01524 -0.01457 1.83790 A10 1.96494 0.00142 -0.00072 0.01325 0.01241 1.97734 A11 1.85257 -0.00162 0.00077 -0.01520 -0.01454 1.83803 A12 1.85262 -0.00164 0.00077 -0.01532 -0.01466 1.83796 D1 3.14154 0.00000 0.00000 -0.00005 -0.00004 3.14150 D2 -1.04724 0.00000 0.00000 -0.00003 -0.00003 -1.04727 D3 1.04717 0.00000 0.00000 -0.00003 -0.00003 1.04714 D4 -1.04741 0.00000 0.00000 0.00000 0.00000 -1.04741 D5 1.04700 0.00000 0.00000 0.00001 0.00002 1.04702 D6 3.14141 0.00000 0.00000 0.00002 0.00002 3.14142 D7 1.04721 0.00000 0.00000 -0.00011 -0.00011 1.04710 D8 -3.14157 0.00000 0.00000 -0.00009 -0.00009 3.14153 D9 -1.04716 0.00000 0.00000 -0.00009 -0.00009 -1.04726 Item Value Threshold Converged? Maximum Force 0.013413 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.034739 0.001800 NO RMS Displacement 0.014524 0.001200 NO Predicted change in Energy=-8.264540D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.446245 1.772977 0.000031 2 1 0 -0.446238 0.350273 -0.821461 3 1 0 -0.446333 0.350194 0.821402 4 1 0 1.880489 -0.345974 0.000078 5 1 0 1.880464 1.409885 -1.013836 6 1 0 1.880419 1.410004 1.013733 7 7 0 -0.074651 0.824461 0.000016 8 5 0 1.560046 0.824613 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642844 0.000000 3 H 1.642852 1.642864 0.000000 4 H 3.147005 2.563854 2.563849 0.000000 5 H 2.563852 2.563851 3.147225 2.027576 0.000000 6 H 2.563729 3.147110 2.563974 2.027549 2.027569 7 N 1.018708 1.018703 1.018701 2.278703 2.278835 8 B 2.219143 2.219221 2.219316 1.213655 1.213687 6 7 8 6 H 0.000000 7 N 2.278767 0.000000 8 B 1.213678 1.634696 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 -1.089494 0.445545 0.837401 2 1 0 -1.089614 0.502502 -0.804456 3 1 0 -1.089746 -0.947882 -0.032842 4 1 0 1.237024 -0.549965 -1.033405 5 1 0 1.237201 1.169894 0.040442 6 1 0 1.237109 -0.620021 0.992933 7 7 0 -0.717997 -0.000002 -0.000002 8 5 0 0.916700 -0.000011 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6352786 17.9777405 17.9776813 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 40.7244743812 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: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_nh3bh3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986696 0.162574 0.000011 0.000006 Ang= 18.71 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2244528670 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 0.000241006 0.000468257 -0.000005704 2 1 0.000240153 -0.000239638 -0.000408410 3 1 0.000260925 -0.000239276 0.000409292 4 1 -0.000715810 0.001121112 0.000001908 5 1 -0.000732994 -0.000564467 0.000984183 6 1 -0.000722506 -0.000565366 -0.000974228 7 7 -0.007348687 0.000020408 0.000003788 8 5 0.008777914 -0.000001030 -0.000010830 ------------------------------------------------------------------- Cartesian Forces: Max 0.008777914 RMS 0.002391759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006606602 RMS 0.001352964 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= -9.83D-04 DEPred=-8.26D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2523D+00 2.3481D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05807 0.05809 0.06878 0.06879 Eigenvalues --- 0.11243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21350 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37486 0.45650 RFO step: Lambda=-2.02097851D-04 EMin= 8.94966143D-03 Quartic linear search produced a step of 0.27502. Iteration 1 RMS(Cart)= 0.00675790 RMS(Int)= 0.00005857 Iteration 2 RMS(Cart)= 0.00004416 RMS(Int)= 0.00004446 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92508 0.00035 0.00560 -0.00541 0.00019 1.92527 R2 1.92507 0.00035 0.00559 -0.00538 0.00021 1.92528 R3 1.92507 0.00034 0.00559 -0.00542 0.00017 1.92524 R4 2.29347 -0.00127 0.00506 -0.00390 0.00115 2.29463 R5 2.29354 -0.00129 0.00504 -0.00398 0.00106 2.29460 R6 2.29352 -0.00128 0.00504 -0.00393 0.00111 2.29463 R7 3.08913 0.00661 0.01398 0.02575 0.03973 3.12886 A1 1.87587 0.00038 0.00161 0.00234 0.00394 1.87981 A2 1.87589 0.00039 0.00162 0.00244 0.00404 1.87993 A3 1.94409 -0.00035 -0.00148 -0.00212 -0.00361 1.94048 A4 1.87591 0.00039 0.00160 0.00236 0.00395 1.87986 A5 1.94421 -0.00036 -0.00151 -0.00218 -0.00370 1.94050 A6 1.94434 -0.00038 -0.00151 -0.00238 -0.00390 1.94044 A7 1.97738 0.00045 0.00341 0.00414 0.00744 1.98483 A8 1.97735 0.00045 0.00341 0.00404 0.00735 1.98470 A9 1.83790 -0.00053 -0.00401 -0.00484 -0.00893 1.82898 A10 1.97734 0.00045 0.00341 0.00410 0.00740 1.98474 A11 1.83803 -0.00055 -0.00400 -0.00499 -0.00907 1.82896 A12 1.83796 -0.00055 -0.00403 -0.00494 -0.00905 1.82890 D1 3.14150 0.00000 -0.00001 0.00012 0.00011 -3.14158 D2 -1.04727 0.00000 -0.00001 0.00019 0.00018 -1.04709 D3 1.04714 0.00000 -0.00001 0.00015 0.00014 1.04728 D4 -1.04741 0.00000 0.00000 0.00018 0.00018 -1.04723 D5 1.04702 0.00001 0.00000 0.00024 0.00024 1.04726 D6 3.14142 0.00000 0.00000 0.00020 0.00021 -3.14156 D7 1.04710 0.00000 -0.00003 0.00008 0.00005 1.04715 D8 3.14153 0.00000 -0.00003 0.00014 0.00012 -3.14154 D9 -1.04726 0.00000 -0.00003 0.00011 0.00008 -1.04717 Item Value Threshold Converged? Maximum Force 0.006607 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024762 0.001800 NO RMS Displacement 0.006738 0.001200 NO Predicted change in Energy=-1.415974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.450732 1.774477 -0.000081 2 1 0 -0.450700 0.349486 -0.822693 3 1 0 -0.450620 0.349525 0.822706 4 1 0 1.883229 -0.349418 0.000048 5 1 0 1.883121 1.411641 -1.016729 6 1 0 1.883077 1.411618 1.016727 7 7 0 -0.082573 0.824515 -0.000009 8 5 0 1.573149 0.824589 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645385 0.000000 3 H 1.645439 1.645400 0.000000 4 H 3.155677 2.571496 2.571407 0.000000 5 H 2.571399 2.571487 3.155623 2.033510 0.000000 6 H 2.571426 3.155647 2.571347 2.033441 2.033457 7 N 1.018808 1.018813 1.018791 2.289649 2.289626 8 B 2.235706 2.235726 2.235668 1.214265 1.214249 6 7 8 6 H 0.000000 7 N 2.289590 0.000000 8 B 1.214267 1.655722 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 -1.094308 0.760736 0.568977 2 1 0 -1.094344 0.112402 -0.943291 3 1 0 -1.094252 -0.873145 0.374296 4 1 0 1.239560 -0.940135 -0.703185 5 1 0 1.239522 1.079083 -0.462519 6 1 0 1.239492 -0.138956 1.165771 7 7 0 -0.726190 -0.000006 0.000004 8 5 0 0.929532 0.000012 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2868224 17.6690589 17.6688889 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 40.5181090371 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: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_nh3bh3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975943 0.218027 0.000007 -0.000023 Ang= 25.19 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246395572 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.000193255 0.000005403 0.000002126 2 1 0.000209607 -0.000003592 -0.000003212 3 1 0.000189458 0.000001109 0.000014081 4 1 -0.000472350 0.001721918 -0.000002770 5 1 -0.000466510 -0.000862813 0.001485926 6 1 -0.000480612 -0.000863376 -0.001491445 7 7 -0.002812380 -0.000011983 -0.000015418 8 5 0.003639531 0.000013334 0.000010713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003639531 RMS 0.001133445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002220061 RMS 0.000724204 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=-1.42D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 1.2523D+00 1.3683D-01 Trust test= 1.32D+00 RLast= 4.56D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05846 0.05846 0.06966 0.06966 Eigenvalues --- 0.09155 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16235 0.19499 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35062 0.47001 RFO step: Lambda=-3.51371895D-05 EMin= 8.94959436D-03 Quartic linear search produced a step of 0.48791. Iteration 1 RMS(Cart)= 0.00368194 RMS(Int)= 0.00001799 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00001721 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92527 -0.00006 0.00009 -0.00004 0.00006 1.92533 R2 1.92528 -0.00007 0.00010 -0.00009 0.00001 1.92529 R3 1.92524 -0.00006 0.00008 0.00000 0.00008 1.92532 R4 2.29463 -0.00178 0.00056 -0.00548 -0.00492 2.28971 R5 2.29460 -0.00178 0.00052 -0.00544 -0.00492 2.28967 R6 2.29463 -0.00179 0.00054 -0.00551 -0.00497 2.28966 R7 3.12886 0.00222 0.01939 0.00229 0.02167 3.15053 A1 1.87981 0.00018 0.00192 0.00059 0.00250 1.88232 A2 1.87993 0.00017 0.00197 0.00042 0.00239 1.88232 A3 1.94048 -0.00017 -0.00176 -0.00052 -0.00229 1.93819 A4 1.87986 0.00018 0.00193 0.00059 0.00251 1.88237 A5 1.94050 -0.00018 -0.00181 -0.00058 -0.00240 1.93811 A6 1.94044 -0.00016 -0.00190 -0.00040 -0.00231 1.93813 A7 1.98483 0.00001 0.00363 -0.00080 0.00279 1.98762 A8 1.98470 0.00002 0.00358 -0.00067 0.00288 1.98758 A9 1.82898 -0.00003 -0.00436 0.00080 -0.00359 1.82538 A10 1.98474 0.00002 0.00361 -0.00064 0.00293 1.98767 A11 1.82896 -0.00002 -0.00443 0.00097 -0.00349 1.82547 A12 1.82890 -0.00003 -0.00442 0.00085 -0.00360 1.82530 D1 -3.14158 0.00000 0.00005 0.00019 0.00024 -3.14134 D2 -1.04709 0.00000 0.00009 0.00009 0.00018 -1.04691 D3 1.04728 0.00000 0.00007 0.00019 0.00026 1.04754 D4 -1.04723 0.00000 0.00009 0.00019 0.00027 -1.04696 D5 1.04726 0.00000 0.00012 0.00009 0.00021 1.04747 D6 -3.14156 0.00000 0.00010 0.00019 0.00029 -3.14126 D7 1.04715 0.00000 0.00002 0.00027 0.00030 1.04745 D8 -3.14154 0.00000 0.00006 0.00018 0.00023 -3.14131 D9 -1.04717 0.00000 0.00004 0.00028 0.00032 -1.04686 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012704 0.001800 NO RMS Displacement 0.003682 0.001200 NO Predicted change in Energy=-3.560362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.453325 1.775347 -0.000190 2 1 0 -0.453176 0.348916 -0.823376 3 1 0 -0.453170 0.349233 0.823572 4 1 0 1.885087 -0.347979 -0.000106 5 1 0 1.885070 1.410995 -1.015462 6 1 0 1.884911 1.410788 1.015548 7 7 0 -0.087318 0.824521 -0.000004 8 5 0 1.579872 0.824612 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646919 0.000000 3 H 1.646932 1.646949 0.000000 4 H 3.158588 2.575055 2.575266 0.000000 5 H 2.575193 2.575325 3.158600 2.030994 0.000000 6 H 2.575262 3.158459 2.574952 2.030964 2.031011 7 N 1.018838 1.018820 1.018834 2.294589 2.294651 8 B 2.244501 2.244427 2.244455 1.211662 1.211643 6 7 8 6 H 0.000000 7 N 2.294503 0.000000 8 B 1.211638 1.667190 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 -1.096814 0.291631 0.905010 2 1 0 -1.096703 0.637992 -0.705075 3 1 0 -1.096741 -0.929591 -0.199980 4 1 0 1.241509 -0.359344 -1.116168 5 1 0 1.241592 1.146273 0.246937 6 1 0 1.241379 -0.787048 0.869249 7 7 0 -0.730848 0.000009 -0.000007 8 5 0 0.936342 0.000005 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3410241 17.5079689 17.5078660 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 40.4284235206 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: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_nh3bh3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.952784 -0.303649 0.000010 0.000011 Ang= -35.35 deg. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246851696 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 0.000132188 -0.000259717 0.000009901 2 1 0.000126045 0.000118796 0.000214008 3 1 0.000132119 0.000122406 -0.000220329 4 1 -0.000161857 0.000791967 -0.000007812 5 1 -0.000172721 -0.000389827 0.000676628 6 1 -0.000160000 -0.000388364 -0.000681282 7 7 -0.000433302 0.000018972 -0.000008440 8 5 0.000537528 -0.000014232 0.000017326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791967 RMS 0.000332484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806394 RMS 0.000279622 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= -4.56D-05 DEPred=-3.56D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.2523D+00 7.5937D-02 Trust test= 1.28D+00 RLast= 2.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05869 0.05869 0.07000 0.07001 Eigenvalues --- 0.08397 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16111 0.18797 0.27892 0.31852 0.31856 Eigenvalues --- 0.31856 0.31862 0.47982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05042657D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18752 -0.18752 Iteration 1 RMS(Cart)= 0.00102234 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92533 -0.00029 0.00001 -0.00045 -0.00044 1.92488 R2 1.92529 -0.00027 0.00000 -0.00039 -0.00039 1.92490 R3 1.92532 -0.00028 0.00002 -0.00044 -0.00042 1.92490 R4 2.28971 -0.00081 -0.00092 -0.00207 -0.00299 2.28672 R5 2.28967 -0.00080 -0.00092 -0.00205 -0.00297 2.28670 R6 2.28966 -0.00080 -0.00093 -0.00204 -0.00297 2.28670 R7 3.15053 0.00004 0.00406 -0.00244 0.00163 3.15216 A1 1.88232 0.00003 0.00047 -0.00009 0.00038 1.88270 A2 1.88232 0.00003 0.00045 -0.00014 0.00030 1.88262 A3 1.93819 -0.00003 -0.00043 0.00014 -0.00029 1.93790 A4 1.88237 0.00003 0.00047 -0.00017 0.00030 1.88267 A5 1.93811 -0.00003 -0.00045 0.00016 -0.00029 1.93781 A6 1.93813 -0.00003 -0.00043 0.00009 -0.00034 1.93779 A7 1.98762 -0.00004 0.00052 -0.00073 -0.00020 1.98741 A8 1.98758 -0.00004 0.00054 -0.00066 -0.00012 1.98745 A9 1.82538 0.00006 -0.00067 0.00095 0.00027 1.82565 A10 1.98767 -0.00004 0.00055 -0.00073 -0.00018 1.98749 A11 1.82547 0.00004 -0.00065 0.00075 0.00009 1.82556 A12 1.82530 0.00006 -0.00068 0.00095 0.00028 1.82558 D1 -3.14134 0.00000 0.00005 -0.00010 -0.00006 -3.14139 D2 -1.04691 0.00000 0.00003 -0.00016 -0.00012 -1.04703 D3 1.04754 -0.00001 0.00005 -0.00021 -0.00016 1.04738 D4 -1.04696 0.00001 0.00005 -0.00002 0.00003 -1.04693 D5 1.04747 0.00000 0.00004 -0.00007 -0.00004 1.04743 D6 -3.14126 0.00000 0.00005 -0.00013 -0.00008 -3.14134 D7 1.04745 0.00000 0.00006 -0.00007 -0.00002 1.04743 D8 -3.14131 0.00000 0.00004 -0.00013 -0.00008 -3.14139 D9 -1.04686 0.00000 0.00006 -0.00018 -0.00012 -1.04698 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.002997 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-3.850283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.453454 1.775263 -0.000143 2 1 0 -0.453316 0.348982 -0.823338 3 1 0 -0.453325 0.349262 0.823443 4 1 0 1.885325 -0.346393 -0.000084 5 1 0 1.885178 1.410154 -1.014086 6 1 0 1.885160 1.410037 1.014170 7 7 0 -0.087833 0.824538 -0.000024 8 5 0 1.580218 0.824591 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646746 1.646781 0.000000 4 H 3.157738 2.574982 2.575153 0.000000 5 H 2.574992 2.575078 3.157626 2.028215 0.000000 6 H 2.575138 3.157648 2.574904 2.028239 2.028256 7 N 1.018605 1.018615 1.018612 2.294434 2.294349 8 B 2.244905 2.244852 2.244834 1.210079 1.210070 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 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 -1.096868 -0.439184 0.843211 2 1 0 -1.096772 0.949887 -0.041327 3 1 0 -1.096759 -0.510692 -0.801981 4 1 0 1.241864 0.541136 -1.038440 5 1 0 1.241742 0.628784 0.987880 6 1 0 1.241752 -1.169923 0.050610 7 7 0 -0.731268 0.000006 0.000000 8 5 0 0.936783 -0.000010 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667591 17.4992917 17.4991831 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 40.4347193941 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: "\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_nh3bh3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922645 -0.385651 0.000007 -0.000013 Ang= -45.37 deg. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246900710 A.U. after 7 cycles NFock= 7 Conv=0.14D-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 0.000061587 -0.000101858 0.000001757 2 1 0.000066617 0.000058028 0.000096703 3 1 0.000051550 0.000048552 -0.000094636 4 1 -0.000058718 0.000128568 -0.000001779 5 1 -0.000044289 -0.000059687 0.000106292 6 1 -0.000051240 -0.000058268 -0.000112525 7 7 -0.000085893 -0.000014982 -0.000008544 8 5 0.000060386 -0.000000354 0.000012732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128568 RMS 0.000068394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138998 RMS 0.000063456 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= -4.90D-06 DEPred=-3.85D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.54D-03 DXNew= 1.2523D+00 1.6620D-02 Trust test= 1.27D+00 RLast= 5.54D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06995 0.06999 Eigenvalues --- 0.07947 0.15958 0.16000 0.16000 0.16003 Eigenvalues --- 0.16115 0.20102 0.23374 0.31853 0.31856 Eigenvalues --- 0.31861 0.31868 0.45632 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.10625410D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24197 -0.27187 0.02990 Iteration 1 RMS(Cart)= 0.00033849 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00012 -0.00011 -0.00016 -0.00027 1.92461 R2 1.92490 -0.00013 -0.00009 -0.00023 -0.00032 1.92458 R3 1.92490 -0.00012 -0.00010 -0.00017 -0.00027 1.92463 R4 2.28672 -0.00014 -0.00058 -0.00003 -0.00061 2.28611 R5 2.28670 -0.00013 -0.00057 0.00001 -0.00057 2.28613 R6 2.28670 -0.00014 -0.00057 -0.00003 -0.00060 2.28609 R7 3.15216 -0.00009 -0.00025 -0.00008 -0.00034 3.15182 A1 1.88270 0.00002 0.00002 0.00015 0.00016 1.88286 A2 1.88262 0.00002 0.00000 0.00014 0.00014 1.88277 A3 1.93790 -0.00002 0.00000 -0.00018 -0.00018 1.93772 A4 1.88267 0.00001 0.00000 0.00013 0.00013 1.88280 A5 1.93781 -0.00002 0.00000 -0.00017 -0.00017 1.93765 A6 1.93779 -0.00001 -0.00001 -0.00005 -0.00006 1.93773 A7 1.98741 0.00002 -0.00013 0.00023 0.00010 1.98751 A8 1.98745 0.00003 -0.00012 0.00030 0.00019 1.98764 A9 1.82565 -0.00004 0.00017 -0.00043 -0.00025 1.82540 A10 1.98749 0.00001 -0.00013 0.00021 0.00008 1.98757 A11 1.82556 -0.00002 0.00013 -0.00024 -0.00011 1.82545 A12 1.82558 -0.00002 0.00017 -0.00027 -0.00010 1.82548 D1 -3.14139 0.00000 -0.00002 -0.00011 -0.00013 -3.14153 D2 -1.04703 0.00000 -0.00004 -0.00015 -0.00018 -1.04722 D3 1.04738 0.00000 -0.00005 -0.00014 -0.00019 1.04719 D4 -1.04693 0.00000 0.00000 -0.00016 -0.00016 -1.04709 D5 1.04743 0.00000 -0.00001 -0.00020 -0.00021 1.04722 D6 -3.14134 0.00000 -0.00003 -0.00019 -0.00021 -3.14155 D7 1.04743 0.00000 -0.00001 -0.00014 -0.00015 1.04728 D8 -3.14139 0.00000 -0.00003 -0.00017 -0.00020 3.14159 D9 -1.04698 0.00000 -0.00004 -0.00016 -0.00020 -1.04718 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-2.028054D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.2101 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.2101 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.2101 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8706 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8664 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0335 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.869 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0286 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0274 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8703 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8726 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6022 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8747 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.597 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.598 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9885 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9906 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0105 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9844 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0136 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9854 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0135 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0115 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9875 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.453454 1.775263 -0.000143 2 1 0 -0.453316 0.348982 -0.823338 3 1 0 -0.453325 0.349262 0.823443 4 1 0 1.885325 -0.346393 -0.000084 5 1 0 1.885178 1.410154 -1.014086 6 1 0 1.885160 1.410037 1.014170 7 7 0 -0.087833 0.824538 -0.000024 8 5 0 1.580218 0.824591 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646746 1.646781 0.000000 4 H 3.157738 2.574982 2.575153 0.000000 5 H 2.574992 2.575078 3.157626 2.028215 0.000000 6 H 2.575138 3.157648 2.574904 2.028239 2.028256 7 N 1.018605 1.018615 1.018612 2.294434 2.294349 8 B 2.244905 2.244852 2.244834 1.210079 1.210070 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 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 -1.096868 -0.439184 0.843211 2 1 0 -1.096772 0.949887 -0.041327 3 1 0 -1.096759 -0.510692 -0.801981 4 1 0 1.241864 0.541136 -1.038440 5 1 0 1.241742 0.628784 0.987880 6 1 0 1.241752 -1.169923 0.050610 7 7 0 -0.731268 0.000006 0.000000 8 5 0 0.936783 -0.000010 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667591 17.4992917 17.4991831 ********************************************************************** 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 -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66862 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44146 1.54899 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76069 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27028 2.29434 Alpha virt. eigenvalues -- 2.44305 2.44309 2.44800 2.69147 2.69149 Alpha virt. eigenvalues -- 2.72445 2.90638 2.90641 3.04012 3.16336 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 -0.19370 0.19385 2 2S -0.00040 0.00134 0.01201 -0.10927 0.10936 3 3PX -0.00003 0.00023 0.00528 -0.00462 0.00463 4 3PY -0.00004 0.00006 0.00853 0.00458 0.01069 5 3PZ 0.00007 -0.00012 -0.01637 0.00984 -0.00189 6 2 H 1S 0.00022 0.00012 0.13830 0.26471 0.07082 7 2S -0.00040 0.00134 0.01201 0.14933 0.03995 8 3PX -0.00003 0.00023 0.00528 0.00632 0.00169 9 3PY 0.00008 -0.00013 -0.01844 -0.00916 -0.00190 10 3PZ 0.00000 0.00001 0.00080 -0.00275 0.01185 11 3 H 1S 0.00022 0.00012 0.13830 -0.07103 -0.26466 12 2S -0.00040 0.00134 0.01201 -0.04007 -0.14930 13 3PX -0.00003 0.00023 0.00528 -0.00169 -0.00632 14 3PY -0.00004 0.00007 0.00992 0.00861 -0.00751 15 3PZ -0.00007 0.00011 0.01557 -0.00836 -0.00593 16 4 H 1S 0.00004 -0.00063 0.00783 0.01428 -0.01428 17 2S 0.00008 0.00506 0.00792 0.01368 -0.01369 18 3PX 0.00002 -0.00009 -0.00083 -0.00042 0.00042 19 3PY -0.00001 -0.00014 -0.00062 0.00042 0.00072 20 3PZ 0.00001 0.00026 0.00119 0.00058 0.00002 21 5 H 1S 0.00004 -0.00063 0.00783 0.00524 0.01949 22 2S 0.00008 0.00507 0.00792 0.00501 0.01868 23 3PX 0.00002 -0.00009 -0.00083 -0.00015 -0.00057 24 3PY -0.00001 -0.00016 -0.00072 0.00068 -0.00043 25 3PZ -0.00001 -0.00025 -0.00113 -0.00057 -0.00024 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01949 -0.00523 27 2S 0.00008 0.00506 0.00792 -0.01868 -0.00501 28 3PX 0.00002 -0.00009 -0.00083 0.00057 0.00015 29 3PY 0.00001 0.00030 0.00134 -0.00044 -0.00008 30 3PZ 0.00000 -0.00001 -0.00006 -0.00022 0.00088 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42802 0.00001 0.00000 33 2PX -0.00085 -0.00036 -0.06394 0.00005 -0.00005 34 2PY 0.00000 0.00000 0.00000 0.47201 0.14853 35 2PZ 0.00000 0.00000 -0.00001 -0.14853 0.47201 36 3S 0.00450 0.00152 0.43481 0.00001 0.00000 37 3PX 0.00033 0.00170 -0.02085 0.00003 -0.00003 38 3PY 0.00000 0.00000 0.00000 0.24143 0.07597 39 3PZ 0.00000 0.00000 0.00000 -0.07597 0.24144 40 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 41 4YY -0.00828 -0.00020 -0.00880 0.01224 0.00216 42 4ZZ -0.00828 -0.00020 -0.00880 -0.01224 -0.00216 43 4XY 0.00000 0.00000 0.00000 -0.01855 -0.00584 44 4XZ 0.00000 0.00000 0.00000 0.00584 -0.01856 45 4YZ 0.00000 0.00000 0.00000 0.00249 -0.01413 46 8 B 1S -0.00001 0.99298 -0.02704 -0.00001 0.00001 47 2S -0.00017 0.05630 0.03784 0.00002 -0.00002 48 2PX -0.00021 -0.00146 -0.04152 -0.00001 0.00001 49 2PY 0.00000 0.00000 0.00000 0.04523 0.01423 50 2PZ 0.00000 0.00000 0.00000 -0.01423 0.04523 51 3S -0.00073 -0.02600 -0.01980 0.00001 -0.00001 52 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00173 -0.00054 54 3PZ 0.00000 0.00000 0.00000 0.00054 -0.00173 55 4XX 0.00046 -0.00924 0.01344 0.00000 0.00000 56 4YY 0.00000 -0.00921 -0.00343 -0.00077 -0.00014 57 4ZZ 0.00000 -0.00921 -0.00343 0.00077 0.00014 58 4XY 0.00000 0.00000 0.00000 -0.00696 -0.00219 59 4XZ 0.00000 0.00000 0.00000 0.00219 -0.00696 60 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00089 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 0.02811 1 1 H 1S -0.06598 -0.04112 0.02008 -0.06313 -0.06483 2 2S -0.03294 -0.06123 0.02113 -0.06643 -0.84307 3 3PX 0.00819 0.00995 -0.00068 0.00215 0.00242 4 3PY -0.00283 -0.00136 -0.00130 -0.00095 0.00550 5 3PZ 0.00543 0.00260 -0.00105 0.00069 -0.01056 6 2 H 1S -0.06603 -0.04111 -0.06472 0.01418 -0.06483 7 2S -0.03297 -0.06123 -0.06811 0.01492 -0.84307 8 3PX 0.00819 0.00995 0.00221 -0.00048 0.00242 9 3PY 0.00612 0.00293 0.00106 -0.00031 -0.01189 10 3PZ -0.00026 -0.00013 -0.00041 -0.00167 0.00052 11 3 H 1S -0.06602 -0.04111 0.04464 0.04896 -0.06482 12 2S -0.03297 -0.06123 0.04697 0.05153 -0.84304 13 3PX 0.00819 0.00995 -0.00152 -0.00167 0.00242 14 3PY -0.00329 -0.00158 -0.00068 0.00141 0.00640 15 3PZ -0.00516 -0.00248 0.00131 0.00006 0.01004 16 4 H 1S 0.10018 -0.13727 0.08245 -0.25905 0.01760 17 2S 0.07594 -0.14670 0.09647 -0.30312 -0.10494 18 3PX -0.00295 -0.00065 -0.00150 0.00472 0.00460 19 3PY -0.00338 0.00277 0.00380 0.00392 -0.00077 20 3PZ 0.00649 -0.00531 0.00389 -0.00396 0.00148 21 5 H 1S 0.10019 -0.13724 0.18313 0.20094 0.01760 22 2S 0.07595 -0.14667 0.21427 0.23513 -0.10497 23 3PX -0.00295 -0.00065 -0.00333 -0.00366 0.00459 24 3PY -0.00393 0.00321 0.00136 -0.00530 -0.00090 25 3PZ -0.00617 0.00505 -0.00532 -0.00152 -0.00141 26 6 H 1S 0.10019 -0.13724 -0.26558 0.05813 0.01760 27 2S 0.07595 -0.14668 -0.31076 0.06803 -0.10496 28 3PX -0.00295 -0.00065 0.00484 -0.00106 0.00460 29 3PY 0.00731 -0.00598 -0.00540 0.00142 0.00167 30 3PZ -0.00032 0.00026 0.00139 0.00524 -0.00007 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12066 0.00000 -0.00001 0.19938 33 2PX 0.39117 0.38004 0.00001 -0.00003 -0.16052 34 2PY -0.00004 -0.00001 -0.07082 0.01232 0.00001 35 2PZ 0.00007 0.00002 -0.01233 -0.07081 -0.00001 36 3S 0.05279 0.22894 0.00000 -0.00002 1.77327 37 3PX 0.24652 0.25602 0.00000 -0.00003 -0.30133 38 3PY -0.00002 -0.00001 -0.02298 0.00400 0.00000 39 3PZ 0.00004 0.00001 -0.00401 -0.02297 -0.00002 40 4XX 0.00291 -0.01054 0.00000 0.00000 -0.02853 41 4YY -0.00144 0.00033 -0.00529 0.00165 -0.04114 42 4ZZ -0.00144 0.00033 0.00529 -0.00165 -0.04114 43 4XY 0.00000 0.00000 0.01563 -0.00272 0.00000 44 4XZ 0.00000 0.00000 0.00272 0.01563 0.00000 45 4YZ 0.00000 0.00000 0.00191 0.00611 0.00000 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24180 -0.16417 -0.00001 0.00001 0.01916 48 2PX -0.07408 -0.23494 0.00000 0.00001 0.11811 49 2PY 0.00000 -0.00001 0.36881 -0.06416 -0.00001 50 2PZ 0.00001 0.00002 0.06416 0.36881 0.00001 51 3S 0.15365 -0.13998 0.00001 0.00000 0.21153 52 3PX -0.01272 -0.04996 0.00000 0.00000 0.22367 53 3PY 0.00000 0.00000 0.15495 -0.02695 -0.00001 54 3PZ 0.00000 0.00001 0.02696 0.15496 0.00002 55 4XX 0.01028 0.03163 0.00000 0.00000 -0.00569 56 4YY -0.00312 -0.01772 -0.02004 0.00624 -0.00123 57 4ZZ -0.00312 -0.01772 0.02004 -0.00624 -0.00123 58 4XY 0.00000 0.00000 0.00588 -0.00102 0.00000 59 4XZ 0.00000 0.00000 0.00102 0.00588 0.00000 60 4YZ 0.00000 0.00000 0.00721 0.02314 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.08027 -0.11319 0.04230 -0.05303 0.01225 2 2S -0.90923 -1.28217 0.43321 -0.10055 0.02341 3 3PX 0.00331 0.00466 0.00399 0.01800 -0.00416 4 3PY 0.00714 -0.00245 -0.00095 0.00016 -0.00134 5 3PZ 0.00070 -0.00553 0.00182 -0.00101 -0.00044 6 2 H 1S -0.05790 0.12612 0.04233 0.01589 -0.05203 7 2S -0.65573 1.42849 0.43319 0.02987 -0.09882 8 3PX 0.00239 -0.00519 0.00399 -0.00540 0.01767 9 3PY -0.00161 0.00435 0.00205 0.00023 -0.00097 10 3PZ 0.00750 0.00322 -0.00009 -0.00138 -0.00037 11 3 H 1S 0.13817 -0.01291 0.04233 0.03711 0.03978 12 2S 1.56499 -0.14634 0.43321 0.07053 0.07543 13 3PX -0.00569 0.00053 0.00399 -0.01261 -0.01351 14 3PY -0.00312 -0.00663 -0.00110 0.00052 -0.00121 15 3PZ -0.00348 0.00473 -0.00173 -0.00113 -0.00009 16 4 H 1S 0.00422 0.00596 -0.04525 0.10153 -0.02346 17 2S -0.01583 -0.02206 -0.31417 1.84578 -0.42676 18 3PX 0.00207 0.00292 0.01322 0.00017 -0.00004 19 3PY -0.00145 0.00126 -0.00181 0.00346 0.01489 20 3PZ -0.00102 0.00028 0.00347 0.00176 0.00777 21 5 H 1S -0.00727 0.00067 -0.04529 -0.07108 -0.07617 22 2S 0.02712 -0.00268 -0.31464 -1.29211 -1.38507 23 3PX -0.00356 0.00033 0.01322 -0.00012 -0.00013 24 3PY -0.00005 0.00183 -0.00210 -0.01065 0.00991 25 3PZ -0.00046 -0.00112 -0.00329 0.00675 -0.00634 26 6 H 1S 0.00305 -0.00663 -0.04528 -0.03042 0.09964 27 2S -0.01123 0.02480 -0.31455 -0.55304 1.81175 28 3PX 0.00149 -0.00325 0.01322 -0.00005 0.00016 29 3PY -0.00026 0.00034 0.00390 0.00072 0.00018 30 3PZ -0.00195 -0.00091 -0.00017 0.01648 0.00503 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00001 0.00000 0.04945 0.00000 0.00000 33 2PX -0.00001 -0.00001 0.33384 -0.00004 0.00000 34 2PY 0.18921 -0.36902 0.00000 0.00150 -0.00547 35 2PZ 0.36902 0.18921 0.00001 -0.00549 -0.00147 36 3S 0.00000 0.00005 0.17948 -0.00006 0.00000 37 3PX -0.00003 -0.00003 0.80213 -0.00010 0.00001 38 3PY 0.45568 -0.88876 0.00001 0.04865 -0.18758 39 3PZ 0.88874 0.45568 -0.00001 -0.18759 -0.04861 40 4XX 0.00000 0.00000 -0.03138 0.00000 0.00000 41 4YY -0.00423 0.01182 0.00650 0.00068 -0.00167 42 4ZZ 0.00423 -0.01182 0.00650 -0.00068 0.00167 43 4XY 0.00032 -0.00063 0.00000 -0.00891 0.03443 44 4XZ 0.00063 0.00033 0.00001 0.03443 0.00890 45 4YZ 0.01365 0.00488 0.00000 0.00193 0.00078 46 8 B 1S 0.00001 0.00001 0.03311 0.00002 0.00000 47 2S -0.00001 -0.00001 -0.02364 -0.00002 0.00000 48 2PX 0.00001 0.00001 0.36095 -0.00007 0.00000 49 2PY 0.01483 -0.02887 -0.00003 -0.07584 0.29320 50 2PZ 0.02886 0.01483 0.00006 0.29320 0.07584 51 3S -0.00004 -0.00006 -0.16978 -0.00030 0.00003 52 3PX 0.00000 0.00002 1.36282 -0.00038 0.00004 53 3PY -0.06394 0.12502 -0.00010 -0.47421 1.83303 54 3PZ -0.12503 -0.06389 0.00033 1.83290 0.47425 55 4XX 0.00000 0.00000 0.00821 0.00000 0.00000 56 4YY -0.00139 0.00389 -0.01402 -0.00628 0.01560 57 4ZZ 0.00139 -0.00389 -0.01401 0.00628 -0.01559 58 4XY -0.00282 0.00550 0.00000 0.00357 -0.01379 59 4XZ -0.00550 -0.00282 0.00000 -0.01379 -0.00356 60 4YZ 0.00449 0.00161 0.00000 -0.01801 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4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00001 -0.00003 -0.00007 47 2S 0.02551 0.04450 0.00008 0.00038 0.00093 48 2PX 0.00485 0.00519 0.00009 0.00005 0.00013 49 2PY 0.02251 0.02421 0.00012 0.00003 0.00072 50 2PZ 0.05555 0.05976 0.00029 0.00072 0.00029 51 3S 0.02295 0.04356 0.00002 0.00014 0.00035 52 3PX 0.00131 0.00202 0.00002 0.00001 0.00001 53 3PY 0.01095 0.01736 0.00002 0.00008 0.00013 54 3PZ 0.02702 0.04286 0.00005 0.00013 -0.00003 55 4XX -0.00074 -0.00269 -0.00001 -0.00001 -0.00002 56 4YY -0.00012 -0.00041 -0.00001 -0.00001 -0.00001 57 4ZZ 0.00307 0.00439 0.00001 -0.00001 0.00005 58 4XY 0.00013 0.00005 0.00000 0.00000 0.00001 59 4XZ 0.00033 0.00013 -0.00001 0.00001 0.00000 60 4YZ 0.00326 0.00127 0.00003 0.00000 0.00004 26 27 28 29 30 26 6 H 1S 0.20651 27 2S 0.15098 0.25789 28 3PX 0.00000 0.00000 0.00007 29 3PY 0.00000 0.00000 0.00000 0.00024 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S 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3PY 0.03790 0.06010 0.00007 0.00003 0.00000 54 3PZ 0.00007 0.00011 0.00000 0.00000 0.00027 55 4XX -0.00074 -0.00269 -0.00001 -0.00002 0.00000 56 4YY 0.00685 0.00827 0.00003 0.00014 0.00000 57 4ZZ -0.00067 -0.00303 -0.00001 -0.00001 0.00000 58 4XY 0.00046 0.00018 -0.00001 0.00001 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00003 0.00001 0.00000 0.00000 -0.00007 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.60306 34 2PY 0.00000 0.00000 0.00000 0.50004 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.50005 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.20259 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13182 40 4XX -0.00064 -0.00615 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00065 -0.00515 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 -0.00022 0.00000 0.00000 47 2S -0.00005 0.00050 0.00729 0.00000 0.00000 48 2PX -0.00094 0.01636 0.04451 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 51 3S 0.00059 -0.00895 0.00207 0.00000 0.00000 52 3PX -0.00015 0.00188 0.00656 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00275 55 4XX -0.00014 0.00360 0.00744 0.00000 0.00000 56 4YY 0.00000 -0.00015 -0.00049 0.00000 0.00000 57 4ZZ 0.00000 -0.00015 -0.00049 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00061 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.25351 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.12921 40 4XX -0.00764 0.00000 0.00000 0.00000 0.00051 41 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 42 4ZZ -0.00518 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 -0.00273 0.00000 0.00000 -0.00005 47 2S -0.00443 0.01608 0.00000 0.00000 0.00089 48 2PX 0.04502 0.05583 0.00000 0.00000 -0.00162 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00134 0.00000 51 3S -0.02821 0.00226 0.00000 0.00000 0.00108 52 3PX 0.00978 0.00778 0.00000 0.00000 -0.00032 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 55 4XX 0.00847 0.00915 0.00000 0.00000 -0.00032 56 4YY -0.00170 -0.00334 0.00000 0.00000 0.00003 57 4ZZ -0.00170 -0.00334 0.00000 0.00000 0.00003 58 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ -0.00002 0.00067 43 4XY 0.00000 0.00000 0.00126 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00010 -0.00010 0.00000 0.00000 0.00000 48 2PX -0.00010 -0.00010 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00100 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00100 0.00000 51 3S -0.00003 -0.00003 0.00000 0.00000 0.00000 52 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00052 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 55 4XX -0.00003 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.12482 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.28476 51 3S -0.02516 0.09821 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.01533 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07333 55 4XX -0.00149 -0.00393 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00187 0.00218 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.00549 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.04948 55 4XX -0.00362 0.00000 0.00000 0.00000 0.00275 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00037 57 4ZZ 0.00291 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00001 0.00172 58 4XY 0.00000 0.00000 0.00018 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00657 4 3PY 0.00610 5 3PZ 0.01130 6 2 H 1S 0.50802 7 2S 0.16573 8 3PX 0.00657 9 3PY 0.01322 10 3PZ 0.00418 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.00657 14 3PY 0.00678 15 3PZ 0.01062 16 4 H 1S 0.52245 17 2S 0.58890 18 3PX 0.00090 19 3PY 0.00162 20 3PZ 0.00309 21 5 H 1S 0.52245 22 2S 0.58890 23 3PX 0.00090 24 3PY 0.00181 25 3PZ 0.00290 26 6 H 1S 0.52246 27 2S 0.58891 28 3PX 0.00090 29 3PY 0.00363 30 3PZ 0.00108 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.92303 34 2PY 0.80877 35 2PZ 0.80878 36 3S 0.84750 37 3PX 0.57287 38 3PY 0.43257 39 3PZ 0.43257 40 4XX -0.01309 41 4YY -0.01099 42 4ZZ -0.01099 43 4XY 0.00812 44 4XZ 0.00812 45 4YZ 0.00459 46 8 B 1S 1.99158 47 2S 0.51484 48 2PX 0.31531 49 2PY 0.60231 50 2PZ 0.60230 51 3S 0.33514 52 3PX 0.04272 53 3PY 0.25533 54 3PZ 0.25534 55 4XX 0.00904 56 4YY 0.01262 57 4ZZ 0.01262 58 4XY 0.00281 59 4XZ 0.00281 60 4YZ 0.00958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418967 -0.021356 -0.021359 0.003399 -0.001440 -0.001438 2 H -0.021356 0.418964 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021359 -0.021355 0.418973 -0.001438 0.003400 -0.001440 4 H 0.003399 -0.001440 -0.001438 0.766720 -0.020041 -0.020040 5 H -0.001440 -0.001438 0.003400 -0.020041 0.766724 -0.020033 6 H -0.001438 0.003400 -0.001440 -0.020040 -0.020033 0.766733 7 N 0.338485 0.338483 0.338480 -0.027538 -0.027547 -0.027546 8 B -0.017533 -0.017536 -0.017538 0.417338 0.417339 0.417334 7 8 1 H 0.338485 -0.017533 2 H 0.338483 -0.017536 3 H 0.338480 -0.017538 4 H -0.027538 0.417338 5 H -0.027547 0.417339 6 H -0.027546 0.417334 7 N 6.475920 0.182855 8 B 0.182855 3.582085 Mulliken charges: 1 1 H 0.302276 2 H 0.302279 3 H 0.302277 4 H -0.116960 5 H -0.116964 6 H -0.116971 7 N -0.591593 8 B 0.035655 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315240 8 B -0.315240 Electronic spatial extent (au): = 117.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= 0.0000 Z= -0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1085 YY= -15.5751 ZZ= -15.5753 XY= 0.0001 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1776 XY= 0.0001 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3945 YYY= 1.5787 ZZZ= 0.2061 XYY= -8.1091 XXY= -0.0001 XXZ= 0.0002 XZZ= -8.1090 YZZ= -1.5784 YYZ= -0.2067 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7251 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= 0.0002 XXXZ= -0.0004 YYYX= -0.7776 YYYZ= -0.0001 ZZZX= -0.1023 ZZZY= 0.0000 XXYY= -23.5239 XXZZ= -23.5238 YYZZ= -11.4324 XXYZ= -0.0003 YYXZ= 0.1022 ZZXY= 0.7777 N-N= 4.043471939414D+01 E-N=-2.729558806507D+02 KE= 8.236626618123D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413438 21.956809 2 O -6.674661 10.799456 3 O -0.947392 1.854138 4 O -0.547846 1.347932 5 O -0.547838 1.347939 6 O -0.503767 1.216574 7 O -0.346822 1.213910 8 O -0.266987 0.723191 9 O -0.266980 0.723184 10 V 0.028112 1.063514 11 V 0.105797 1.056173 12 V 0.105797 1.056165 13 V 0.185684 1.078846 14 V 0.220625 0.666574 15 V 0.220630 0.666567 16 V 0.249549 1.207415 17 V 0.455010 1.389725 18 V 0.455011 1.389730 19 V 0.478553 1.641496 20 V 0.652932 1.724204 21 V 0.652951 1.724208 22 V 0.668616 2.060982 23 V 0.788711 2.228247 24 V 0.801325 2.817995 25 V 0.801325 2.818008 26 V 0.887371 2.302732 27 V 0.956523 2.076280 28 V 0.956537 2.076303 29 V 0.999404 2.325106 30 V 1.184966 2.115812 31 V 1.184990 2.115838 32 V 1.441464 2.589144 33 V 1.548987 2.505665 34 V 1.549020 2.505698 35 V 1.660667 2.851477 36 V 1.760676 2.729922 37 V 1.760691 2.729938 38 V 2.005144 2.906537 39 V 2.086581 2.772307 40 V 2.180897 3.441993 41 V 2.180914 3.442031 42 V 2.270254 3.109317 43 V 2.270278 3.109373 44 V 2.294344 3.614722 45 V 2.443047 3.301623 46 V 2.443090 3.301701 47 V 2.448004 3.174366 48 V 2.691469 3.489996 49 V 2.691491 3.490026 50 V 2.724451 3.721877 51 V 2.906379 3.974017 52 V 2.906411 3.974059 53 V 3.040125 4.391501 54 V 3.163359 5.630226 55 V 3.218721 4.592627 56 V 3.218730 4.592599 57 V 3.401630 5.212735 58 V 3.401650 5.212731 59 V 3.637091 7.738807 60 V 4.113336 9.217337 Total kinetic energy from orbitals= 8.236626618123D+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: Title Card Required 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) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55197 3 H 1 px Ryd( 2p) 0.00031 2.37501 4 H 1 py Ryd( 2p) 0.00029 2.42951 5 H 1 pz Ryd( 2p) 0.00049 2.78300 6 H 2 S Val( 1S) 0.56149 0.09975 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00031 2.37496 9 H 2 py Ryd( 2p) 0.00056 2.91346 10 H 2 pz Ryd( 2p) 0.00022 2.29907 11 H 3 S Val( 1S) 0.56150 0.09975 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00031 2.37496 14 H 3 py Ryd( 2p) 0.00032 2.47585 15 H 3 pz Ryd( 2p) 0.00046 2.73671 16 H 4 S Val( 1S) 1.05826 0.04386 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00008 2.33622 19 H 4 py Ryd( 2p) 0.00007 2.45376 20 H 4 pz Ryd( 2p) 0.00023 2.78149 21 H 5 S Val( 1S) 1.05827 0.04386 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.33619 24 H 5 py Ryd( 2p) 0.00009 2.49655 25 H 5 pz Ryd( 2p) 0.00021 2.73875 26 H 6 S Val( 1S) 1.05827 0.04386 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.33619 29 H 6 py Ryd( 2p) 0.00029 2.90264 30 H 6 pz Ryd( 2p) 0.00002 2.33266 31 N 7 S Cor( 1S) 1.99973 -14.26089 32 N 7 S Val( 2S) 1.43848 -0.67188 33 N 7 S Ryd( 3S) 0.00104 1.39020 34 N 7 S Ryd( 4S) 0.00000 3.83674 35 N 7 px Val( 2p) 1.62711 -0.30119 36 N 7 px Ryd( 3p) 0.00337 0.79995 37 N 7 py Val( 2p) 1.44430 -0.27997 38 N 7 py Ryd( 3p) 0.00046 0.76248 39 N 7 pz Val( 2p) 1.44430 -0.27997 40 N 7 pz Ryd( 3p) 0.00046 0.76247 41 N 7 dxy Ryd( 3d) 0.00111 2.16249 42 N 7 dxz Ryd( 3d) 0.00111 2.16249 43 N 7 dyz Ryd( 3d) 0.00029 2.38733 44 N 7 dx2y2 Ryd( 3d) 0.00010 2.32238 45 N 7 dz2 Ryd( 3d) 0.00023 2.36564 46 B 8 S Cor( 1S) 1.99948 -6.58904 47 B 8 S Val( 2S) 0.85100 0.04277 48 B 8 S Ryd( 3S) 0.00019 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57323 50 B 8 px Val( 2p) 0.40527 0.09575 51 B 8 px Ryd( 3p) 0.00133 0.48330 52 B 8 py Val( 2p) 0.95392 0.11549 53 B 8 py Ryd( 3p) 0.00097 0.44953 54 B 8 pz Val( 2p) 0.95391 0.11548 55 B 8 pz Ryd( 3p) 0.00097 0.44954 56 B 8 dxy Ryd( 3d) 0.00008 1.70340 57 B 8 dxz Ryd( 3d) 0.00008 1.70341 58 B 8 dyz Ryd( 3d) 0.00093 1.98427 59 B 8 dx2y2 Ryd( 3d) 0.00130 1.95014 60 B 8 dz2 Ryd( 3d) 0.00105 1.97286 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43632 0.00000 0.56149 0.00219 0.56368 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05826 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 N 7 -0.96209 1.99973 5.95418 0.00819 7.96209 B 8 -0.17050 1.99948 3.16410 0.00692 5.17050 ======================================================================= * 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( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95498 0.04502 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 17.95498 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03581 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04502 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0144 -0.0277 ( 72.14%) 0.8494* N 7 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 -0.3769 -0.0067 0.7237 0.0129 0.0092 -0.0176 -0.0093 0.0015 0.0067 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0312 0.0014 ( 72.14%) 0.8494* N 7 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 0.8153 0.0146 -0.0355 -0.0006 -0.0198 0.0009 -0.0010 -0.0074 -0.0088 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0167 0.0263 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.3435 -0.0045 -0.4383 -0.0078 -0.6884 -0.0123 0.0107 0.0167 0.0103 0.0006 0.0052 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0075 0.0144 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2261 0.0155 0.3771 -0.0032 -0.7237 0.0062 0.0018 -0.0035 -0.0208 -0.0063 0.0204 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0087 -0.0137 ( 46.87%) 0.6846* B 8 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 0.4382 -0.0037 0.6884 -0.0059 0.0021 0.0034 0.0230 -0.0082 0.0171 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0162 -0.0007 ( 46.87%) 0.6846* B 8 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 -0.8153 0.0070 0.0353 -0.0003 -0.0040 0.0002 -0.0022 -0.0262 -0.0140 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 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 ( 18.11%) 0.4256* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3931 -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 8. (1.99973) CR ( 1) N 7 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 9. (1.99947) CR ( 1) B 8 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 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 0.0192 -0.0368 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0011 0.8868 0.4621 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.34( 91.18%) 0.0002 0.2970 0.9448 -0.0650 0.1224 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 -0.0415 0.0018 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0012 0.0436 0.9990 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 0.1383 -0.0073 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 0.0224 0.0350 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0004 0.0016 0.8434 -0.5373 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 -0.0757 -0.1159 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1383 0.0159 -0.0303 23. (0.00001) RY*( 2) H 4 s( 1.92%)p51.04( 98.08%) 24. (0.00001) RY*( 3) H 4 s( 0.03%)p99.99( 99.97%) 25. (0.00001) RY*( 4) H 4 s( 0.11%)p99.99( 99.89%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 0.0185 0.0289 27. (0.00001) RY*( 2) H 5 s( 1.92%)p50.97( 98.08%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 -0.0343 0.0014 31. (0.00001) RY*( 2) H 6 s( 1.92%)p50.98( 98.08%) 32. (0.00001) RY*( 3) H 6 s( 0.14%)p99.99( 99.86%) 33. (0.00001) RY*( 4) H 6 s( 0.00%)p 1.00(100.00%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 -0.0350 -0.6133 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 -0.1329 0.0768 35. (0.00032) RY*( 2) N 7 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 0.0560 -0.0002 -0.0002 0.9734 -0.0061 0.0272 0.1094 0.1895 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0002 0.0002 0.0257 0.0561 0.0061 0.9734 0.2188 -0.0136 -0.0235 37. (0.00003) RY*( 4) N 7 s( 38.62%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 39. (0.00000) RY*( 6) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 42. (0.00000) RY*( 9) N 7 s( 1.38%)p 0.31( 0.43%)d71.23( 98.19%) 43. (0.00000) RY*(10) N 7 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 44. (0.00100) RY*( 1) B 8 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 -0.0020 -0.2436 0.0005 -0.0162 -0.0629 -0.1090 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0020 0.0133 0.9614 -0.0005 -0.2436 -0.1259 0.0081 0.0140 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.80( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0568 0.1223 0.0470 -0.9660 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.1861 -0.1074 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 1.61%)d61.15( 98.39%) 52. (0.00000) RY*( 9) B 8 s( 0.56%)p 7.49( 4.23%)d99.99( 95.21%) 53. (0.00000) RY*(10) B 8 s( 0.18%)p13.52( 2.45%)d99.99( 97.37%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0144 -0.0277 ( 27.86%) -0.5278* N 7 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 -0.3769 -0.0067 0.7237 0.0129 0.0092 -0.0176 -0.0093 0.0015 0.0067 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0312 0.0014 ( 27.86%) -0.5278* N 7 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 0.8153 0.0146 -0.0355 -0.0006 -0.0198 0.0009 -0.0010 -0.0074 -0.0088 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0167 0.0263 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.42%)d 0.00( 0.05%) 0.0000 0.4639 -0.0081 -0.0001 -0.3435 -0.0045 -0.4383 -0.0078 -0.6884 -0.0123 0.0107 0.0167 0.0103 0.0006 0.0052 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0075 -0.0144 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2261 -0.0155 -0.3771 0.0032 0.7237 -0.0062 -0.0018 0.0035 0.0208 0.0063 -0.0204 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0087 0.0137 ( 53.13%) -0.7289* B 8 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 -0.4382 0.0037 -0.6884 0.0059 -0.0021 -0.0034 -0.0230 0.0082 -0.0171 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0162 0.0007 ( 53.13%) -0.7289* B 8 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 0.8153 -0.0070 -0.0353 0.0003 0.0040 -0.0002 0.0022 0.0262 0.0140 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 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 ( 81.89%) -0.9049* B 8 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) -0.0001 -0.3931 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 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 - N 7 145.9 50.2 -- -- -- 35.1 227.8 1.7 2. BD ( 1) H 2 - N 7 87.7 291.0 -- -- -- 92.3 112.8 1.7 3. BD ( 1) H 3 - N 7 38.1 54.4 -- -- -- 141.1 232.0 1.7 4. BD ( 1) H 4 - B 8 30.9 240.6 -- -- -- 148.2 57.1 2.0 5. BD ( 1) H 5 - B 8 144.7 244.1 -- -- -- 36.1 60.9 2.0 6. BD ( 1) H 6 - B 8 92.4 104.6 -- -- -- 87.6 286.6 2.0 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 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67478 60(g) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g),44(v) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33980 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33980 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33980 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59798 56(g),55(g),54(g),14(v) 18(v),10(v) 8. CR ( 1) N 7 1.99973 -14.26076 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58911 60(g) 10. RY*( 1) H 1 0.00119 0.71993 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15142 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72000 15. RY*( 2) H 2 0.00022 2.29791 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96009 18. RY*( 1) H 3 0.00119 0.71999 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96010 22. RY*( 1) H 4 0.00014 0.83234 23. RY*( 2) H 4 0.00001 2.30140 24. RY*( 3) H 4 0.00001 2.45413 25. RY*( 4) H 4 0.00001 2.78352 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.30134 28. RY*( 3) H 5 0.00001 2.49737 29. RY*( 4) H 5 0.00001 2.74034 30. RY*( 1) H 6 0.00014 0.83237 31. RY*( 2) H 6 0.00001 2.30134 32. RY*( 3) H 6 0.00001 2.90505 33. RY*( 4) H 6 0.00001 2.33266 34. RY*( 1) N 7 0.00048 1.25773 35. RY*( 2) N 7 0.00032 2.28890 36. RY*( 3) N 7 0.00032 2.28891 37. RY*( 4) N 7 0.00003 0.95478 38. RY*( 5) N 7 0.00000 0.76439 39. RY*( 6) N 7 0.00000 3.82285 40. RY*( 7) N 7 0.00000 0.76440 41. RY*( 8) N 7 0.00000 2.25283 42. RY*( 9) N 7 0.00000 2.28754 43. RY*( 10) N 7 0.00000 2.26456 44. RY*( 1) B 8 0.00100 0.54825 45. RY*( 2) B 8 0.00100 0.54824 46. RY*( 3) B 8 0.00067 0.60726 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51457 49. RY*( 6) B 8 0.00000 1.63810 50. RY*( 7) B 8 0.00000 1.63812 51. RY*( 8) B 8 0.00000 1.94461 52. RY*( 9) B 8 0.00000 1.86223 53. RY*( 10) B 8 0.00000 1.91814 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41797 56. BD*( 1) H 3 - N 7 0.00812 0.41798 57. BD*( 1) H 4 - B 8 0.00206 0.48683 58. BD*( 1) H 5 - B 8 0.00206 0.48684 59. BD*( 1) H 6 - B 8 0.00206 0.48684 60. BD*( 1) N 7 - B 8 0.00526 0.26754 ------------------------------- Total Lewis 17.95498 ( 99.7499%) Valence non-Lewis 0.03581 ( 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-123|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|HHC16|15- May-2018|0||# opt b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||T itle Card Required||0,1|H,-0.4534543291,1.7752626319,-0.000143322|H,-0 .4533161528,0.3489817299,-0.8233379341|H,-0.4533252363,0.3492623253,0. 8234427558|H,1.8853245803,-0.3463926495,-0.0000835133|H,1.8851777428,1 .4101540234,-1.0140859669|H,1.8851598041,1.410036868,1.0141695612|N,-0 .087833098,0.8245378942,-0.0000244038|B,1.5802177691,0.8245907368,0.00 00068231||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246901|RMSD=1.352 e-009|RMSF=6.839e-005|Dipole=-2.1895743,-0.0001108,-0.0000143|Quadrupo le=-0.2642922,0.1321413,0.1321509,-0.000084,-0.0000234,0.0000875|PG=C0 1 [X(B1H6N1)]||@ LIVE PURE, SPEAK TRUE, RIGHT WRONG, FOLLOW THE KING... ELSE, WHEREFORE BORN...... IDYLLS OF THE KING, TENNYSON Job cpu time: 0 days 0 hours 4 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 17:01:54 2018.