Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10572. 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=\\icnas4.cc.ic.ac.uk\hsh16\Desktop\2nd Year InorgComp Lab\NH3BH3\HSH_NH3BH3 _freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt freq 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; ------------------------ BH3NH3 Frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.41679 0.96753 0. H -1.41701 -0.59974 -0.90492 H -1.41707 -0.59979 0.90486 H 0.87408 -1.12208 0.00006 H 0.8736 0.44514 -0.90498 H 0.87362 0.44522 0.90492 N 0.47858 -0.0774 0. B -1.02167 -0.0774 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,7) 1.117 estimate D2E/DX2 ! ! R5 R(5,7) 1.1172 estimate D2E/DX2 ! ! R6 R(6,7) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(4,7,5) 108.1971 estimate D2E/DX2 ! ! A2 A(4,7,6) 108.1957 estimate D2E/DX2 ! ! A3 A(4,7,8) 110.7359 estimate D2E/DX2 ! ! A4 A(5,7,6) 108.1987 estimate D2E/DX2 ! ! A5 A(5,7,8) 110.7071 estimate D2E/DX2 ! ! A6 A(6,7,8) 110.7081 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,7) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,7) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,7) 110.7282 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9967 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0088 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9984 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9975 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9958 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.992 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9866 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.416786 0.967532 0.000000 2 1 0 -1.417008 -0.599741 -0.904922 3 1 0 -1.417067 -0.599786 0.904863 4 1 0 0.874078 -1.122078 0.000060 5 1 0 0.873600 0.445143 -0.904978 6 1 0 0.873618 0.445225 0.904921 7 7 0 0.478578 -0.077399 0.000000 8 5 0 -1.021672 -0.077399 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 2.164321 2.164479 2.164517 1.117038 1.117174 8 B 1.117137 1.117146 1.117140 2.164537 2.164276 6 7 8 6 H 0.000000 7 N 1.117173 0.000000 8 B 2.164288 1.500250 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.228567 0.077245 1.042038 2 1 0 -1.228798 0.863817 -0.587849 3 1 0 -1.228850 -0.941018 -0.454091 4 1 0 1.062290 -0.077299 -1.041858 5 1 0 1.061814 0.941132 0.454162 6 1 0 1.061839 -0.863808 0.588055 7 7 0 0.666793 -0.000004 -0.000041 8 5 0 -0.833457 -0.000009 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0983637 20.0980561 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274035041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 5.69D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=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) = -83.1836754193 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 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23256 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45128 0.45130 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73652 0.75662 Alpha virt. eigenvalues -- 0.75667 0.86745 0.97677 0.97679 1.13700 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43831 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45718 2.45721 2.57989 2.68577 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.43760 -6.62437 -0.92391 -0.52664 -0.52662 1 1 H 1S 0.00002 -0.00023 0.01230 0.02996 -0.00221 2 2S 0.00007 0.00620 0.01073 0.02817 -0.00208 3 3PX -0.00003 0.00028 0.00131 0.00076 -0.00006 4 3PY 0.00000 -0.00006 -0.00014 0.00001 0.00132 5 3PZ 0.00000 -0.00083 -0.00185 -0.00125 -0.00001 6 2 H 1S 0.00002 -0.00023 0.01230 -0.01238 0.02663 7 2S 0.00007 0.00620 0.01072 -0.01182 0.02516 8 3PX -0.00003 0.00028 0.00131 -0.00031 0.00067 9 3PY 0.00000 -0.00069 -0.00153 0.00108 -0.00058 10 3PZ 0.00000 0.00047 0.00104 0.00071 0.00109 11 3 H 1S 0.00002 -0.00023 0.01230 -0.01618 -0.02446 12 2S 0.00007 0.00620 0.01072 -0.01541 -0.02310 13 3PX -0.00003 0.00028 0.00131 -0.00040 -0.00061 14 3PY 0.00000 0.00075 0.00167 -0.00106 -0.00059 15 3PZ 0.00000 0.00036 0.00080 0.00070 -0.00111 16 4 H 1S 0.00028 0.00022 0.11638 -0.26022 0.01932 17 2S -0.00030 0.00141 0.01521 -0.16761 0.01245 18 3PX -0.00002 -0.00031 -0.00567 0.00692 -0.00052 19 3PY 0.00001 0.00001 0.00118 -0.00013 0.01008 20 3PZ 0.00007 0.00014 0.01587 -0.01186 0.00013 21 5 H 1S 0.00028 0.00022 0.11634 0.14630 0.21539 22 2S -0.00030 0.00141 0.01521 0.09428 0.13877 23 3PX -0.00002 -0.00031 -0.00566 -0.00396 -0.00576 24 3PY -0.00007 -0.00013 -0.01433 -0.00959 -0.00635 25 3PZ -0.00003 -0.00006 -0.00692 0.00461 -0.00936 26 6 H 1S 0.00028 0.00022 0.11634 0.11285 -0.23469 27 2S -0.00030 0.00141 0.01521 0.07272 -0.15120 28 3PX -0.00002 -0.00031 -0.00566 -0.00307 0.00628 29 3PY 0.00006 0.00011 0.01316 0.00933 -0.00635 30 3PZ -0.00004 -0.00008 -0.00896 0.00462 0.00962 31 7 N 1S 0.99272 -0.00017 -0.20532 -0.00002 0.00000 32 2S 0.03441 0.00015 0.43882 0.00003 0.00000 33 2PX 0.00071 0.00032 0.03029 -0.00210 0.00006 34 2PY 0.00000 0.00000 0.00000 0.07140 0.47814 35 2PZ 0.00000 0.00000 0.00000 0.47814 -0.07140 36 3S 0.00415 0.00021 0.45330 0.00000 0.00000 37 3PX -0.00029 -0.00079 0.01862 -0.00119 0.00003 38 3PY 0.00000 0.00000 0.00000 0.03917 0.26234 39 3PZ 0.00000 0.00000 0.00000 0.26232 -0.03917 40 4XX -0.00842 -0.00015 -0.00762 0.00003 0.00000 41 4YY -0.00829 -0.00015 -0.00675 0.01109 0.00082 42 4ZZ -0.00829 -0.00015 -0.00675 -0.01111 -0.00082 43 4XY 0.00000 0.00000 0.00000 0.00206 0.01381 44 4XZ 0.00000 0.00000 0.00000 0.01382 -0.00206 45 4YZ 0.00000 0.00000 0.00000 -0.00095 0.01282 46 8 B 1S -0.00001 0.99245 -0.04550 -0.00080 0.00002 47 2S -0.00003 0.05938 0.06008 0.00110 -0.00003 48 2PX 0.00040 0.00222 0.06925 0.00043 -0.00001 49 2PY 0.00000 0.00000 0.00000 0.01068 0.07155 50 2PZ 0.00000 0.00000 0.00000 0.07154 -0.01068 51 3S -0.00075 -0.02852 -0.02398 0.00060 -0.00002 52 3PX -0.00024 0.00060 -0.01092 0.00006 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00055 -0.00369 54 3PZ 0.00000 0.00000 0.00000 -0.00369 0.00055 55 4XX 0.00048 -0.00984 0.01877 0.00006 0.00000 56 4YY -0.00002 -0.01069 -0.00678 -0.00094 -0.00006 57 4ZZ -0.00002 -0.01069 -0.00678 0.00086 0.00007 58 4XY 0.00000 0.00000 0.00000 0.00154 0.01035 59 4XZ 0.00000 0.00000 0.00000 0.01034 -0.00154 60 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00103 6 7 8 9 10 O O O O V Eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 -0.00031 1 1 H 1S -0.09887 0.14865 0.26467 -0.06856 0.02331 2 2S -0.06770 0.15563 0.28822 -0.07466 -0.09525 3 3PX -0.00345 0.00048 0.00622 -0.00161 -0.00287 4 3PY 0.00058 -0.00055 0.00123 0.00627 -0.00015 5 3PZ 0.00776 -0.00739 -0.00513 0.00084 -0.00198 6 2 H 1S -0.09908 0.14864 -0.07295 0.26349 0.02331 7 2S -0.06791 0.15561 -0.07945 0.28690 -0.09513 8 3PX -0.00346 0.00048 -0.00171 0.00619 -0.00287 9 3PY 0.00644 -0.00613 0.00461 -0.00318 -0.00165 10 3PZ -0.00438 0.00417 0.00431 0.00422 0.00112 11 3 H 1S -0.09909 0.14865 -0.19171 -0.19492 0.02331 12 2S -0.06792 0.15561 -0.20875 -0.21223 -0.09511 13 3PX -0.00346 0.00048 -0.00450 -0.00458 -0.00287 14 3PY -0.00702 0.00668 -0.00526 -0.00138 0.00179 15 3PZ -0.00338 0.00322 0.00252 -0.00564 0.00086 16 4 H 1S 0.07549 0.04377 0.08533 -0.02210 -0.10244 17 2S 0.04508 0.06721 0.10929 -0.02831 -0.76792 18 3PX 0.00752 0.00841 0.00273 -0.00071 -0.00070 19 3PY 0.00050 0.00016 -0.00016 -0.00130 0.00084 20 3PZ 0.00664 0.00222 0.00230 -0.00050 0.01128 21 5 H 1S 0.07738 0.04375 -0.06181 -0.06284 -0.10257 22 2S 0.04633 0.06721 -0.07916 -0.08048 -0.76834 23 3PX 0.00747 0.00841 -0.00198 -0.00201 -0.00070 24 3PY -0.00609 -0.00200 0.00189 0.00112 -0.01019 25 3PZ -0.00289 -0.00096 -0.00011 0.00155 -0.00491 26 6 H 1S 0.07728 0.04375 -0.02354 0.08495 -0.10257 27 2S 0.04626 0.06721 -0.03014 0.10880 -0.76833 28 3PX 0.00747 0.00841 -0.00075 0.00272 -0.00070 29 3PY 0.00559 0.00184 -0.00122 0.00169 0.00936 30 3PZ -0.00375 -0.00125 -0.00068 -0.00157 -0.00636 31 7 N 1S 0.00329 0.04629 0.00001 0.00000 -0.12918 32 2S -0.00804 -0.11860 -0.00001 0.00000 0.21721 33 2PX 0.41963 0.35073 0.00000 0.00001 0.21465 34 2PY 0.00029 0.00001 -0.02583 -0.07605 0.00002 35 2PZ 0.00237 0.00007 -0.07603 0.02583 0.00021 36 3S 0.00222 -0.17252 -0.00007 0.00001 1.49454 37 3PX 0.24346 0.20165 -0.00001 0.00001 0.33776 38 3PY 0.00016 0.00001 -0.01283 -0.03778 0.00002 39 3PZ 0.00132 0.00006 -0.03774 0.01282 0.00032 40 4XX -0.00699 0.00729 0.00001 0.00000 -0.02049 41 4YY 0.00294 0.00084 -0.00695 0.00074 -0.03699 42 4ZZ 0.00284 0.00084 0.00695 -0.00074 -0.03697 43 4XY 0.00001 0.00000 -0.00631 -0.01858 0.00000 44 4XZ 0.00007 0.00000 -0.01858 0.00631 0.00000 45 4YZ -0.00001 0.00000 -0.00085 -0.00803 0.00000 46 8 B 1S 0.16694 -0.09256 0.00000 0.00000 -0.01154 47 2S -0.23275 0.15137 -0.00001 0.00000 0.01003 48 2PX -0.08279 -0.28274 0.00005 -0.00001 -0.08962 49 2PY 0.00004 0.00000 0.12372 0.36420 0.00001 50 2PZ 0.00035 0.00004 0.36420 -0.12372 0.00003 51 3S -0.12908 0.07272 0.00000 -0.00001 0.22993 52 3PX -0.01359 -0.03638 0.00003 -0.00001 -0.16899 53 3PY 0.00000 0.00000 0.05749 0.16926 0.00003 54 3PZ -0.00003 0.00000 0.16921 -0.05749 0.00012 55 4XX -0.01139 -0.03181 -0.00001 0.00000 -0.00028 56 4YY 0.00747 0.01877 -0.02009 0.00213 -0.00286 57 4ZZ 0.00748 0.01877 0.02009 -0.00213 -0.00285 58 4XY 0.00001 0.00000 -0.00313 -0.00921 0.00000 59 4XZ 0.00005 0.00000 -0.00920 0.00313 0.00000 60 4YZ 0.00000 0.00000 -0.00245 -0.02319 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.06731 0.06734 0.23256 0.24782 0.24784 1 1 H 1S 0.00016 -0.03025 0.02557 -0.10967 -0.01586 2 2S 0.00038 -0.06648 0.60750 -2.15527 -0.31178 3 3PX -0.00001 0.00220 0.01375 -0.00169 -0.00024 4 3PY -0.00190 0.00009 0.00027 -0.00196 0.01428 5 3PZ 0.00013 0.00137 0.00373 0.00156 -0.00085 6 2 H 1S -0.02626 0.01498 0.02542 0.06864 -0.08705 7 2S -0.05772 0.03288 0.60523 1.34857 -1.71077 8 3PX 0.00191 -0.00109 0.01376 0.00108 -0.00134 9 3PY 0.00046 -0.00149 0.00309 0.00567 0.00595 10 3PZ -0.00145 -0.00098 -0.00212 0.00988 0.00677 11 3 H 1S 0.02609 0.01526 0.02536 0.04113 0.10295 12 2S 0.05732 0.03355 0.60424 0.80813 2.02339 13 3PX -0.00190 -0.00111 0.01376 0.00065 0.00160 14 3PY 0.00065 0.00134 -0.00337 -0.00537 0.00351 15 3PZ 0.00138 -0.00118 -0.00164 0.01232 -0.00426 16 4 H 1S -0.00091 0.17022 -0.04464 0.07079 0.01024 17 2S -0.00691 1.30408 -0.40066 0.05272 0.00748 18 3PX -0.00004 0.00738 -0.00117 0.02368 0.00343 19 3PY 0.00930 -0.00055 0.00014 0.00023 -0.00168 20 3PZ -0.00065 -0.00814 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0.00000 52 3PX 0.00000 0.00000 0.01329 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.08542 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.08540 55 4XX -0.00174 -0.00234 0.00000 0.00000 0.00000 56 4YY -0.00196 0.00008 0.00000 0.00000 0.00000 57 4ZZ -0.00196 0.00008 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 0.04668 52 3PX 0.00000 0.00326 53 3PY 0.00000 0.00000 0.06394 54 3PZ 0.00000 0.00000 0.00000 0.06390 55 4XX -0.00128 0.00000 0.00000 0.00000 0.00318 56 4YY 0.00109 0.00000 0.00000 0.00000 -0.00047 57 4ZZ 0.00109 0.00000 0.00000 0.00000 -0.00047 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 0.00195 57 4ZZ 0.00011 0.00195 58 4XY 0.00000 0.00000 0.00041 59 4XZ 0.00000 0.00000 0.00000 0.00041 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 Gross orbital populations: 1 1 1 H 1S 0.54595 2 2S 0.55154 3 3PX 0.00149 4 3PY 0.00169 5 3PZ 0.00403 6 2 H 1S 0.54594 7 2S 0.55152 8 3PX 0.00149 9 3PY 0.00329 10 3PZ 0.00242 11 3 H 1S 0.54594 12 2S 0.55151 13 3PX 0.00149 14 3PY 0.00359 15 3PZ 0.00212 16 4 H 1S 0.46662 17 2S 0.21256 18 3PX 0.00505 19 3PY 0.00276 20 3PZ 0.01188 21 5 H 1S 0.46655 22 2S 0.21262 23 3PX 0.00505 24 3PY 0.01019 25 3PZ 0.00445 26 6 H 1S 0.46655 27 2S 0.21262 28 3PX 0.00505 29 3PY 0.00901 30 3PZ 0.00563 31 7 N 1S 1.99176 32 2S 0.80101 33 2PX 0.92189 34 2PY 0.76840 35 2PZ 0.76844 36 3S 0.85644 37 3PX 0.50855 38 3PY 0.46134 39 3PZ 0.46131 40 4XX -0.01167 41 4YY -0.00830 42 4ZZ -0.00830 43 4XY 0.00845 44 4XZ 0.00845 45 4YZ 0.00419 46 8 B 1S 1.99128 47 2S 0.50950 48 2PX 0.43651 49 2PY 0.64585 50 2PZ 0.64584 51 3S 0.21172 52 3PX 0.02198 53 3PY 0.27143 54 3PZ 0.27136 55 4XX 0.01644 56 4YY 0.00697 57 4ZZ 0.00697 58 4XY 0.00625 59 4XZ 0.00625 60 4YZ 0.00911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748096 -0.017996 -0.017997 0.005360 -0.003240 -0.003242 2 H -0.017996 0.748030 -0.017981 -0.003235 -0.003238 0.005358 3 H -0.017997 -0.017981 0.748013 -0.003236 0.005357 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454182 -0.021390 -0.021391 5 H -0.003240 -0.003238 0.005357 -0.021390 0.454184 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454191 7 N -0.028924 -0.028907 -0.028906 0.321677 0.321686 0.321683 8 B 0.422629 0.422630 0.422636 -0.033096 -0.033125 -0.033125 7 8 1 H -0.028924 0.422629 2 H -0.028907 0.422630 3 H -0.028906 0.422636 4 H 0.321677 -0.033096 5 H 0.321686 -0.033125 6 H 0.321683 -0.033125 7 N 6.402937 0.250714 8 B 0.250714 3.638191 Mulliken charges: 1 1 H -0.104687 2 H -0.104662 3 H -0.104651 4 H 0.301129 5 H 0.301144 6 H 0.301141 7 N -0.531959 8 B -0.057456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371455 8 B -0.371455 Electronic spatial extent (au): = 109.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6587 Y= 0.0000 Z= 0.0003 Tot= 5.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1935 YY= -14.9498 ZZ= -14.9505 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8289 YY= 0.4148 ZZ= 0.4141 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6007 YYY= 0.4288 ZZZ= -1.8972 XYY= 7.5297 XXY= -0.0002 XXZ= -0.0011 XZZ= 7.5299 YZZ= -0.4287 YYZ= 1.8987 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6001 YYYY= -31.3543 ZZZZ= -31.3548 XXXY= -0.0004 XXXZ= -0.0035 YYYX= 0.2666 YYYZ= 0.0002 ZZZX= -1.1798 ZZZY= -0.0001 XXYY= -20.6875 XXZZ= -20.6859 YYZZ= -10.4509 XXYZ= 0.0002 YYXZ= 1.1798 ZZXY= -0.2666 N-N= 4.172740350406D+01 E-N=-2.756667035688D+02 KE= 8.241612091695D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.437604 21.961235 2 O -6.624366 10.785407 3 O -0.923910 1.855996 4 O -0.526638 1.264861 5 O -0.526622 1.264784 6 O -0.518827 1.339930 7 O -0.365337 1.173343 8 O -0.255194 0.781250 9 O -0.255189 0.781256 10 V -0.000307 1.164125 11 V 0.067306 1.162882 12 V 0.067338 1.162825 13 V 0.232556 0.919251 14 V 0.247818 0.654692 15 V 0.247837 0.654763 16 V 0.298012 1.122317 17 V 0.451285 1.358818 18 V 0.451295 1.358808 19 V 0.499863 1.735791 20 V 0.670914 2.017636 21 V 0.693242 1.728062 22 V 0.693266 1.728113 23 V 0.736524 2.343180 24 V 0.756621 2.808216 25 V 0.756665 2.808284 26 V 0.867445 2.114986 27 V 0.976769 2.052939 28 V 0.976791 2.052986 29 V 1.136995 2.638999 30 V 1.201122 2.124491 31 V 1.201176 2.124598 32 V 1.438305 2.440541 33 V 1.585407 2.559960 34 V 1.585457 2.560050 35 V 1.782055 3.126654 36 V 1.941846 3.000801 37 V 1.941882 3.000636 38 V 1.956202 2.824057 39 V 2.012704 3.247794 40 V 2.012797 3.248101 41 V 2.127610 2.824072 42 V 2.253981 3.105448 43 V 2.254017 3.105389 44 V 2.343141 3.794826 45 V 2.457185 3.281815 46 V 2.457214 3.281811 47 V 2.579888 3.656430 48 V 2.685765 3.451869 49 V 2.733879 3.770341 50 V 2.733998 3.770435 51 V 2.874883 3.790430 52 V 2.874922 3.790361 53 V 2.941611 5.036289 54 V 3.255568 4.690147 55 V 3.255700 4.690327 56 V 3.282687 4.365820 57 V 3.489369 4.926801 58 V 3.489403 4.926962 59 V 3.632712 8.031285 60 V 4.071780 9.378253 Total kinetic energy from orbitals= 8.241612091695D+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: BH3NH3 Frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.03330 0.10851 2 H 1 S Ryd( 2S) 0.00015 0.83307 3 H 1 px Ryd( 2p) 0.00013 2.46887 4 H 1 py Ryd( 2p) 0.00002 2.40950 5 H 1 pz Ryd( 2p) 0.00026 3.01799 6 H 2 S Val( 1S) 1.03330 0.10852 7 H 2 S Ryd( 2S) 0.00015 0.83307 8 H 2 px Ryd( 2p) 0.00013 2.46898 9 H 2 py Ryd( 2p) 0.00019 2.82657 10 H 2 pz Ryd( 2p) 0.00010 2.60081 11 H 3 S Val( 1S) 1.03330 0.10853 12 H 3 S Ryd( 2S) 0.00015 0.83307 13 H 3 px Ryd( 2p) 0.00013 2.46902 14 H 3 py Ryd( 2p) 0.00022 2.90507 15 H 3 pz Ryd( 2p) 0.00007 2.52230 16 H 4 S Val( 1S) 0.54472 0.01325 17 H 4 S Ryd( 2S) 0.00173 0.61364 18 H 4 px Ryd( 2p) 0.00028 2.30913 19 H 4 py Ryd( 2p) 0.00014 2.22889 20 H 4 pz Ryd( 2p) 0.00067 2.74131 21 H 5 S Val( 1S) 0.54469 0.01313 22 H 5 S Ryd( 2S) 0.00173 0.61378 23 H 5 px Ryd( 2p) 0.00028 2.30890 24 H 5 py Ryd( 2p) 0.00057 2.64622 25 H 5 pz Ryd( 2p) 0.00024 2.32387 26 H 6 S Val( 1S) 0.54470 0.01313 27 H 6 S Ryd( 2S) 0.00173 0.61378 28 H 6 px Ryd( 2p) 0.00028 2.30891 29 H 6 py Ryd( 2p) 0.00050 2.58000 30 H 6 pz Ryd( 2p) 0.00030 2.39009 31 N 7 S Cor( 1S) 1.99958 -14.28344 32 N 7 S Val( 2S) 1.46371 -0.70791 33 N 7 S Ryd( 3S) 0.00018 1.47367 34 N 7 S Ryd( 4S) 0.00001 3.77494 35 N 7 px Val( 2p) 1.60666 -0.31856 36 N 7 px Ryd( 3p) 0.00081 0.78471 37 N 7 py Val( 2p) 1.45330 -0.30460 38 N 7 py Ryd( 3p) 0.00005 0.80713 39 N 7 pz Val( 2p) 1.45330 -0.30458 40 N 7 pz Ryd( 3p) 0.00005 0.80717 41 N 7 dxy Ryd( 3d) 0.00098 2.11854 42 N 7 dxz Ryd( 3d) 0.00098 2.11892 43 N 7 dyz Ryd( 3d) 0.00043 2.27401 44 N 7 dx2y2 Ryd( 3d) 0.00018 2.35735 45 N 7 dz2 Ryd( 3d) 0.00034 2.30155 46 B 8 S Cor( 1S) 1.99932 -6.51218 47 B 8 S Val( 2S) 0.76058 0.17435 48 B 8 S Ryd( 3S) 0.00048 1.01434 49 B 8 S Ryd( 4S) 0.00004 3.24924 50 B 8 px Val( 2p) 0.51072 0.15453 51 B 8 px Ryd( 3p) 0.00320 0.47117 52 B 8 py Val( 2p) 0.99681 0.15227 53 B 8 py Ryd( 3p) 0.00194 0.43752 54 B 8 pz Val( 2p) 0.99678 0.15227 55 B 8 pz Ryd( 3p) 0.00194 0.43750 56 B 8 dxy Ryd( 3d) 0.00014 1.93979 57 B 8 dxz Ryd( 3d) 0.00014 1.93962 58 B 8 dyz Ryd( 3d) 0.00080 2.04028 59 B 8 dx2y2 Ryd( 3d) 0.00139 2.03019 60 B 8 dz2 Ryd( 3d) 0.00100 2.03711 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.03387 0.00000 1.03330 0.00057 1.03387 H 2 -0.03387 0.00000 1.03330 0.00057 1.03387 H 3 -0.03386 0.00000 1.03330 0.00057 1.03386 H 4 0.45246 0.00000 0.54472 0.00282 0.54754 H 5 0.45249 0.00000 0.54469 0.00282 0.54751 H 6 0.45248 0.00000 0.54470 0.00282 0.54752 N 7 -0.98055 1.99958 5.97697 0.00400 7.98055 B 8 -0.27528 1.99932 3.26489 0.01106 5.27528 ======================================================================= * Total * 0.00000 3.99890 13.97587 0.02523 18.00000 Natural Population -------------------------------------------------------- Core 3.99890 ( 99.9726% of 4) Valence 13.97587 ( 99.8276% of 14) Natural Minimal Basis 17.97477 ( 99.8599% of 18) Natural Rydberg Basis 0.02523 ( 0.1401% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.03) H 2 1S( 1.03) H 3 1S( 1.03) H 4 1S( 0.54) H 5 1S( 0.54) H 6 1S( 0.54) 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 17.91321 0.08679 2 7 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99890 ( 99.973% of 4) Valence Lewis 13.91431 ( 99.388% of 14) ================== ============================ Total Lewis 17.91321 ( 99.518% of 18) ----------------------------------------------------- Valence non-Lewis 0.07362 ( 0.409% of 18) Rydberg non-Lewis 0.01317 ( 0.073% of 18) ================== ============================ Total non-Lewis 0.08679 ( 0.482% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97916) BD ( 1) H 1 - B 8 ( 52.09%) 0.7217* H 1 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0111 -0.0011 -0.0155 ( 47.91%) 0.6922* B 8 s( 26.87%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 -0.2528 -0.0217 0.0603 -0.0011 0.8138 -0.0151 -0.0004 -0.0050 0.0034 0.0002 0.0261 2. (1.97918) BD ( 1) H 2 - B 8 ( 52.09%) 0.7217* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0111 -0.0128 0.0087 ( 47.91%) 0.6922* B 8 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 -0.2529 -0.0216 0.6746 -0.0126 -0.4591 0.0085 -0.0042 0.0028 -0.0214 -0.0154 -0.0008 3. (1.97918) BD ( 1) H 3 - B 8 ( 52.09%) 0.7217* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 0.0111 0.0140 0.0068 ( 47.91%) 0.6922* B 8 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 -0.2529 -0.0216 -0.7349 0.0137 -0.3546 0.0066 0.0045 0.0022 0.0180 -0.0183 -0.0059 4. (1.99390) BD ( 1) H 4 - N 7 ( 26.69%) 0.5167* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 0.0052 -0.0026 -0.0346 ( 73.31%) 0.8562* N 7 s( 18.68%)p 4.35( 81.28%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 -0.3830 -0.0059 0.0604 0.0002 0.8139 0.0030 0.0012 0.0161 -0.0020 -0.0038 -0.0132 5. (1.99390) BD ( 1) H 5 - N 7 ( 26.69%) 0.5166* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 -0.0052 -0.0312 -0.0151 ( 73.31%) 0.8562* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4320 -0.0037 -0.0004 0.3828 0.0059 0.7351 0.0027 0.3548 0.0013 0.0146 0.0070 0.0105 -0.0071 -0.0056 6. (1.99390) BD ( 1) H 6 - N 7 ( 26.69%) 0.5166* H 6 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 0.0052 -0.0286 0.0195 ( 73.31%) 0.8562* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4320 0.0037 0.0004 -0.3828 -0.0059 0.6747 0.0024 -0.4594 -0.0017 0.0134 -0.0091 0.0125 0.0053 0.0026 7. (1.99509) BD ( 1) N 7 - B 8 ( 79.17%) 0.8898* N 7 s( 43.96%)p 1.27( 56.04%)d 0.00( 0.00%) -0.0001 -0.6630 -0.0067 -0.0008 0.7484 -0.0176 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0023 ( 20.83%) 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 -0.8942 -0.0551 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0452 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. (0.00015) RY*( 1) H 1 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 0.0690 0.0049 0.0656 11. (0.00002) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 12. (0.00001) RY*( 3) H 1 s( 0.49%)p99.99( 99.51%) 13. (0.00001) RY*( 4) H 1 s( 0.46%)p99.99( 99.54%) 14. (0.00015) RY*( 1) H 2 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 0.0691 0.0545 -0.0369 15. (0.00001) RY*( 2) H 2 s( 0.49%)p99.99( 99.51%) 16. (0.00001) RY*( 3) H 2 s( 0.31%)p99.99( 99.69%) 17. (0.00002) RY*( 4) H 2 s( 0.14%)p99.99( 99.86%) 18. (0.00015) RY*( 1) H 3 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 0.0691 -0.0593 -0.0285 19. (0.00001) RY*( 2) H 3 s( 0.49%)p99.99( 99.51%) 20. (0.00001) RY*( 3) H 3 s( 0.37%)p99.99( 99.63%) 21. (0.00002) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 22. (0.00185) RY*( 1) H 4 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9719 -0.2341 -0.0016 -0.0217 23. (0.00018) RY*( 2) H 4 s( 5.53%)p17.10( 94.47%) 0.0014 0.2351 0.9700 0.0045 0.0621 24. (0.00013) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.9973 -0.0740 25. (0.00001) RY*( 4) H 4 s( 0.13%)p99.99( 99.87%) 26. (0.00184) RY*( 1) H 5 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 -0.2344 0.0196 0.0094 27. (0.00018) RY*( 2) H 5 s( 5.54%)p17.05( 94.46%) 0.0014 0.2353 0.9699 -0.0557 -0.0267 28. (0.00013) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.4345 0.9007 29. (0.00001) RY*( 4) H 5 s( 0.13%)p99.99( 99.87%) 30. (0.00184) RY*( 1) H 6 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 -0.2344 -0.0180 0.0122 31. (0.00018) RY*( 2) H 6 s( 5.54%)p17.06( 94.46%) 0.0014 0.2353 0.9700 0.0512 -0.0346 32. (0.00013) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0002 0.5627 0.8267 33. (0.00001) RY*( 4) H 6 s( 0.13%)p99.99( 99.87%) 34. (0.00055) RY*( 1) N 7 s( 0.00%)p 1.00( 4.82%)d19.74( 95.18%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0226 -0.2184 0.0001 0.0011 0.9270 -0.0051 0.2970 -0.0327 -0.0566 35. (0.00055) RY*( 2) N 7 s( 0.00%)p 1.00( 4.80%)d19.85( 95.20%) 0.0000 0.0000 0.0005 -0.0002 0.0000 -0.0003 -0.0001 -0.0012 -0.0226 -0.2178 0.0050 0.9271 -0.0654 -0.1486 -0.2571 36. (0.00022) RY*( 3) N 7 s( 10.37%)p 8.57( 88.84%)d 0.08( 0.79%) 0.0000 0.0182 0.3094 -0.0875 -0.0039 -0.9425 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0004 0.0000 -0.0770 0.0446 37. (0.00004) RY*( 4) N 7 s( 80.88%)p 0.14( 10.98%)d 0.10( 8.13%) 38. (0.00000) RY*( 5) N 7 s( 0.00%)p 1.00( 94.78%)d 0.06( 5.22%) 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( 94.75%)d 0.06( 5.25%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 0.50%)d99.99( 99.50%) 42. (0.00000) RY*( 9) N 7 s( 6.71%)p 0.02( 0.14%)d13.89( 93.16%) 43. (0.00000) RY*(10) N 7 s( 2.21%)p 0.17( 0.38%)d44.14( 97.42%) 44. (0.00180) RY*( 1) B 8 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9625 0.0000 -0.0007 0.2439 -0.0002 0.1139 -0.0128 -0.0222 45. (0.00180) RY*( 2) B 8 s( 0.00%)p 1.00( 92.70%)d 0.08( 7.30%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0007 0.0227 0.9625 0.0002 0.2438 -0.0256 -0.0570 -0.0986 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 -0.9224 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 -0.2194 0.1266 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%)d15.57( 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%)d72.58( 98.64%) 52. (0.00000) RY*( 9) B 8 s( 2.32%)p 2.61( 6.05%)d39.45( 91.62%) 53. (0.00000) RY*(10) B 8 s( 0.70%)p 3.96( 2.78%)d99.99( 96.52%) 54. (0.00565) BD*( 1) H 1 - B 8 ( 47.91%) 0.6922* H 1 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0111 0.0011 0.0155 ( 52.09%) -0.7217* B 8 s( 26.87%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 0.2528 0.0217 -0.0603 0.0011 -0.8138 0.0151 0.0004 0.0050 -0.0034 -0.0002 -0.0261 55. (0.00565) BD*( 1) H 2 - B 8 ( 47.91%) 0.6922* H 2 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0111 0.0128 -0.0087 ( 52.09%) -0.7217* B 8 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 0.2529 0.0216 -0.6746 0.0126 0.4591 -0.0085 0.0042 -0.0028 0.0214 0.0154 0.0008 56. (0.00565) BD*( 1) H 3 - B 8 ( 47.91%) 0.6922* H 3 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 -0.0111 -0.0140 -0.0068 ( 52.09%) -0.7217* B 8 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 0.2529 0.0216 0.7349 -0.0137 0.3546 -0.0066 -0.0045 -0.0022 -0.0180 0.0183 0.0059 57. (0.01793) BD*( 1) H 4 - N 7 ( 73.31%) 0.8562* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 0.0052 -0.0026 -0.0346 ( 26.69%) -0.5167* N 7 s( 18.68%)p 4.35( 81.28%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 -0.3830 -0.0059 0.0604 0.0002 0.8139 0.0030 0.0012 0.0161 -0.0020 -0.0038 -0.0132 58. (0.01792) BD*( 1) H 5 - N 7 ( 73.31%) 0.8562* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 -0.0052 -0.0312 -0.0151 ( 26.69%) -0.5166* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4320 -0.0037 -0.0004 0.3828 0.0059 0.7351 0.0027 0.3548 0.0013 0.0146 0.0070 0.0105 -0.0071 -0.0056 59. (0.01792) BD*( 1) H 6 - N 7 ( 73.31%) 0.8562* H 6 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 0.0052 -0.0286 0.0195 ( 26.69%) -0.5166* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4320 0.0037 0.0004 -0.3828 -0.0059 0.6747 0.0024 -0.4594 -0.0017 0.0134 -0.0091 0.0125 0.0053 0.0026 60. (0.00290) BD*( 1) N 7 - B 8 ( 20.83%) 0.4563* N 7 s( 43.96%)p 1.27( 56.04%)d 0.00( 0.00%) 0.0001 0.6630 0.0067 0.0008 -0.7484 0.0176 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 ( 79.17%) -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 0.8942 0.0551 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0452 -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 - B 8 158.9 348.9 -- -- -- 19.4 167.8 1.8 2. BD ( 1) H 2 - B 8 58.3 294.6 -- -- -- 122.2 112.5 1.8 3. BD ( 1) H 3 - B 8 66.0 67.2 -- -- -- 114.3 249.2 1.8 4. BD ( 1) H 4 - N 7 21.1 168.9 -- -- -- 154.3 351.1 4.7 5. BD ( 1) H 5 - N 7 114.0 247.2 -- -- -- 66.9 62.2 4.7 6. BD ( 1) H 6 - N 7 121.8 114.6 -- -- -- 59.4 299.9 4.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 55. BD*( 1) H 2 - B 8 0.98 0.96 0.027 1. BD ( 1) H 1 - B 8 / 56. BD*( 1) H 3 - B 8 0.98 0.96 0.027 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 3.99 0.60 0.044 2. BD ( 1) H 2 - B 8 / 54. BD*( 1) H 1 - B 8 0.98 0.96 0.027 2. BD ( 1) H 2 - B 8 / 56. BD*( 1) H 3 - B 8 0.98 0.96 0.027 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 3.99 0.60 0.044 3. BD ( 1) H 3 - B 8 / 54. BD*( 1) H 1 - B 8 0.98 0.96 0.027 3. BD ( 1) H 3 - B 8 / 55. BD*( 1) H 2 - B 8 0.98 0.96 0.027 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 3.99 0.60 0.044 4. BD ( 1) H 4 - N 7 / 45. RY*( 2) B 8 0.95 1.17 0.030 4. BD ( 1) H 4 - N 7 / 54. BD*( 1) H 1 - B 8 1.22 1.25 0.035 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.91 1.04 0.027 5. BD ( 1) H 5 - N 7 / 44. RY*( 1) B 8 0.77 1.17 0.027 5. BD ( 1) H 5 - N 7 / 56. BD*( 1) H 3 - B 8 1.22 1.25 0.035 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.91 1.04 0.027 6. BD ( 1) H 6 - N 7 / 44. RY*( 1) B 8 0.65 1.17 0.025 6. BD ( 1) H 6 - N 7 / 55. BD*( 1) H 2 - B 8 1.22 1.25 0.035 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.91 1.04 0.027 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.51 1.42 0.024 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.51 1.42 0.024 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.51 1.42 0.024 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.00 0.96 0.028 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.00 0.96 0.028 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - N 7 1.00 0.96 0.028 8. CR ( 1) N 7 / 46. RY*( 3) B 8 1.67 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 / 57. BD*( 1) H 4 - N 7 0.58 6.77 0.056 9. CR ( 1) B 8 / 58. BD*( 1) H 5 - N 7 0.58 6.77 0.056 9. CR ( 1) B 8 / 59. BD*( 1) H 6 - 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 - B 8 1.97916 -0.33928 57(v),55(g),56(g) 2. BD ( 1) H 2 - B 8 1.97918 -0.33927 59(v),56(g),54(g) 3. BD ( 1) H 3 - B 8 1.97918 -0.33928 58(v),54(g),55(g) 4. BD ( 1) H 4 - N 7 1.99390 -0.62655 54(v),45(v),60(g) 5. BD ( 1) H 5 - N 7 1.99390 -0.62644 56(v),60(g),44(v) 6. BD ( 1) H 6 - N 7 1.99390 -0.62644 55(v),60(g),44(v) 7. BD ( 1) N 7 - B 8 1.99509 -0.70307 58(g),59(g),57(g),26(v) 30(v),22(v) 8. CR ( 1) N 7 1.99959 -14.28343 46(v),60(g) 9. CR ( 1) B 8 1.99932 -6.51247 60(g),57(v),58(v),59(v) 10. RY*( 1) H 1 0.00015 0.83775 11. RY*( 2) H 1 0.00002 2.40614 12. RY*( 3) H 1 0.00001 2.45380 13. RY*( 4) H 1 0.00001 3.02846 14. RY*( 1) H 2 0.00015 0.83777 15. RY*( 2) H 2 0.00001 2.45389 16. RY*( 3) H 2 0.00001 2.83202 17. RY*( 4) H 2 0.00002 2.60247 18. RY*( 1) H 3 0.00015 0.83776 19. RY*( 2) H 3 0.00001 2.45392 20. RY*( 3) H 3 0.00001 2.91124 21. RY*( 4) H 3 0.00002 2.52324 22. RY*( 1) H 4 0.00185 0.71243 23. RY*( 2) H 4 0.00018 2.18219 24. RY*( 3) H 4 0.00013 2.22605 25. RY*( 4) H 4 0.00001 2.76129 26. RY*( 1) H 5 0.00184 0.71279 27. RY*( 2) H 5 0.00018 2.18196 28. RY*( 3) H 5 0.00013 2.22597 29. RY*( 4) H 5 0.00001 2.76106 30. RY*( 1) H 6 0.00184 0.71277 31. RY*( 2) H 6 0.00018 2.18198 32. RY*( 3) H 6 0.00013 2.22598 33. RY*( 4) H 6 0.00001 2.76107 34. RY*( 1) N 7 0.00055 2.22246 35. RY*( 2) N 7 0.00055 2.22324 36. RY*( 3) N 7 0.00022 0.81928 37. RY*( 4) N 7 0.00004 1.48949 38. RY*( 5) N 7 0.00000 0.87418 39. RY*( 6) N 7 0.00000 3.77119 40. RY*( 7) N 7 0.00000 0.87453 41. RY*( 8) N 7 0.00000 2.09853 42. RY*( 9) N 7 0.00000 2.28008 43. RY*( 10) N 7 0.00000 2.15809 44. RY*( 1) B 8 0.00180 0.54306 45. RY*( 2) B 8 0.00180 0.54294 46. RY*( 3) B 8 0.00113 0.71152 47. RY*( 4) B 8 0.00003 0.87951 48. RY*( 5) B 8 0.00000 3.27031 49. RY*( 6) B 8 0.00000 1.86673 50. RY*( 7) B 8 0.00000 1.86663 51. RY*( 8) B 8 0.00000 2.00294 52. RY*( 9) B 8 0.00000 1.89730 53. RY*( 10) B 8 0.00000 1.97122 54. BD*( 1) H 1 - B 8 0.00565 0.62052 55. BD*( 1) H 2 - B 8 0.00565 0.62051 56. BD*( 1) H 3 - B 8 0.00565 0.62052 57. BD*( 1) H 4 - N 7 0.01793 0.25999 58. BD*( 1) H 5 - N 7 0.01792 0.25977 59. BD*( 1) H 6 - N 7 0.01792 0.25977 60. BD*( 1) N 7 - B 8 0.00290 0.41670 ------------------------------- Total Lewis 17.91321 ( 99.5178%) Valence non-Lewis 0.07362 ( 0.4090%) Rydberg non-Lewis 0.01317 ( 0.0732%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011212861 0.052305292 -0.000002509 2 1 -0.011202027 -0.026147668 -0.045292725 3 1 -0.011216069 -0.026149507 0.045295365 4 1 -0.015277955 0.058006408 0.000003067 5 1 -0.015244179 -0.029035612 0.050298242 6 1 -0.015252532 -0.029040997 -0.050292600 7 7 0.096464178 0.000078371 -0.000001650 8 5 -0.017058555 -0.000016286 -0.000007189 ------------------------------------------------------------------- Cartesian Forces: Max 0.096464178 RMS 0.034754306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059718185 RMS 0.028229303 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=-6.00981573D-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)= 0.06059879 RMS(Int)= 0.00110059 Iteration 2 RMS(Cart)= 0.00155188 RMS(Int)= 0.00020303 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05289 0.00000 0.10341 0.10341 2.21449 R2 2.11110 0.05288 0.00000 0.10338 0.10338 2.21448 R3 2.11109 0.05289 0.00000 0.10340 0.10340 2.21449 R4 2.11090 -0.05966 0.00000 -0.11661 -0.11661 1.99429 R5 2.11115 -0.05971 0.00000 -0.11676 -0.11676 1.99439 R6 2.11115 -0.05972 0.00000 -0.11677 -0.11677 1.99438 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88840 -0.00660 0.00000 -0.02220 -0.02241 1.86599 A2 1.88837 -0.00660 0.00000 -0.02221 -0.02242 1.86596 A3 1.93271 0.00629 0.00000 0.02117 0.02094 1.95365 A4 1.88842 -0.00662 0.00000 -0.02225 -0.02246 1.86597 A5 1.93220 0.00634 0.00000 0.02132 0.02110 1.95331 A6 1.93222 0.00634 0.00000 0.02131 0.02109 1.95331 A7 1.88829 0.00846 0.00000 0.02845 0.02807 1.91636 A8 1.88831 0.00845 0.00000 0.02844 0.02805 1.91636 A9 1.93230 -0.00808 0.00000 -0.02716 -0.02755 1.90476 A10 1.88832 0.00846 0.00000 0.02846 0.02807 1.91640 A11 1.93251 -0.00810 0.00000 -0.02726 -0.02764 1.90487 A12 1.93257 -0.00810 0.00000 -0.02725 -0.02763 1.90494 D1 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14153 D2 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D3 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D4 -1.04715 0.00000 0.00000 -0.00001 -0.00001 -1.04716 D5 1.04715 0.00000 0.00000 0.00002 0.00001 1.04716 D6 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D7 1.04706 0.00000 0.00000 0.00001 0.00001 1.04707 D8 3.14136 0.00001 0.00000 0.00003 0.00003 3.14139 D9 -1.04731 0.00000 0.00000 0.00000 0.00000 -1.04731 Item Value Threshold Converged? Maximum Force 0.059718 0.000450 NO RMS Force 0.028229 0.000300 NO Maximum Displacement 0.124331 0.001800 NO RMS Displacement 0.060118 0.001200 NO Predicted change in Energy=-3.072693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.435400 1.029729 0.000004 2 1 0 -1.435506 -0.630847 -0.958790 3 1 0 -1.435583 -0.630893 0.958737 4 1 0 0.895005 -1.056285 0.000057 5 1 0 0.894666 0.412232 -0.847925 6 1 0 0.894672 0.412303 0.847866 7 7 0 0.500753 -0.077363 -0.000005 8 5 0 -1.051264 -0.077382 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.917498 0.000000 3 H 1.917508 1.917527 0.000000 4 H 3.127658 2.555713 2.555713 0.000000 5 H 2.555288 2.555388 3.127652 1.695765 0.000000 6 H 2.555253 3.127602 2.555511 1.695739 1.695791 7 N 2.230323 2.230406 2.230467 1.055332 1.055386 8 B 1.171859 1.171855 1.171859 2.178582 2.178381 6 7 8 6 H 0.000000 7 N 1.055381 0.000000 8 B 2.178379 1.552017 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 -1.247983 0.239107 1.080964 2 1 0 -1.248112 0.816617 -0.747500 3 1 0 -1.248195 -1.055662 -0.333395 4 1 0 1.082390 -0.211500 -0.955837 5 1 0 1.082076 0.933640 0.294871 6 1 0 1.082076 -0.722111 0.661200 7 7 0 0.688153 -0.000008 -0.000027 8 5 0 -0.863865 -0.000007 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5292028 19.1468284 19.1467066 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 41.3771675814 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.05D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hsh16\Desktop\2nd Year InorgComp Lab\NH3BH3\HSH_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997420 0.071786 -0.000003 0.000003 Ang= 8.23 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) = -83.2156709767 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 -0.000930966 0.020431814 -0.000007360 2 1 -0.000947968 -0.010216705 -0.017692396 3 1 -0.000939590 -0.010212278 0.017694825 4 1 -0.008845095 0.024552872 0.000000195 5 1 -0.008824703 -0.012311379 0.021298097 6 1 -0.008829958 -0.012301069 -0.021295015 7 7 0.054427198 0.000062134 -0.000001138 8 5 -0.025108918 -0.000005388 0.000002793 ------------------------------------------------------------------- Cartesian Forces: Max 0.054427198 RMS 0.016949169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027927442 RMS 0.012297401 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05716 0.06207 0.06208 Eigenvalues --- 0.15281 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28462 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34154 RFO step: Lambda=-1.86494264D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70670. Iteration 1 RMS(Cart)= 0.04351230 RMS(Int)= 0.00174787 Iteration 2 RMS(Cart)= 0.00177287 RMS(Int)= 0.00085081 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00085080 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21449 0.01961 0.07308 -0.01247 0.06061 2.27511 R2 2.21448 0.01961 0.07306 -0.01240 0.06066 2.27515 R3 2.21449 0.01961 0.07307 -0.01244 0.06064 2.27513 R4 1.99429 -0.02608 -0.08241 -0.00707 -0.08947 1.90481 R5 1.99439 -0.02612 -0.08252 -0.00712 -0.08964 1.90475 R6 1.99438 -0.02611 -0.08252 -0.00709 -0.08961 1.90478 R7 2.93289 0.02793 0.06913 0.03622 0.10535 3.03824 A1 1.86599 -0.00098 -0.01583 0.02000 0.00402 1.87001 A2 1.86596 -0.00097 -0.01584 0.02008 0.00409 1.87005 A3 1.95365 0.00088 0.01480 -0.01862 -0.00397 1.94968 A4 1.86597 -0.00098 -0.01587 0.02016 0.00414 1.87011 A5 1.95331 0.00092 0.01491 -0.01838 -0.00362 1.94968 A6 1.95331 0.00090 0.01490 -0.01847 -0.00373 1.94958 A7 1.91636 0.00643 0.01983 0.03066 0.04854 1.96489 A8 1.91636 0.00644 0.01983 0.03076 0.04862 1.96499 A9 1.90476 -0.00652 -0.01947 -0.03118 -0.05235 1.85241 A10 1.91640 0.00643 0.01984 0.03064 0.04852 1.96492 A11 1.90487 -0.00650 -0.01953 -0.03091 -0.05214 1.85273 A12 1.90494 -0.00652 -0.01952 -0.03111 -0.05233 1.85261 D1 3.14153 0.00000 -0.00001 0.00001 0.00001 3.14154 D2 -1.04734 0.00000 0.00001 0.00001 0.00002 -1.04732 D3 1.04715 0.00000 -0.00001 0.00002 0.00000 1.04715 D4 -1.04716 0.00000 -0.00001 -0.00010 -0.00011 -1.04727 D5 1.04716 0.00000 0.00001 -0.00010 -0.00009 1.04707 D6 -3.14154 0.00000 -0.00001 -0.00010 -0.00011 3.14154 D7 1.04707 0.00000 0.00001 0.00010 0.00011 1.04718 D8 3.14139 0.00001 0.00002 0.00010 0.00012 3.14151 D9 -1.04731 0.00000 0.00000 0.00010 0.00010 -1.04721 Item Value Threshold Converged? Maximum Force 0.027927 0.000450 NO RMS Force 0.012297 0.000300 NO Maximum Displacement 0.093287 0.001800 NO RMS Displacement 0.043647 0.001200 NO Predicted change in Energy=-8.221485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.424391 1.079094 -0.000021 2 1 0 -1.424629 -0.655563 -1.001552 3 1 0 -1.424505 -0.655632 1.001500 4 1 0 0.890956 -1.013732 0.000048 5 1 0 0.890847 0.390943 -0.811037 6 1 0 0.890738 0.391037 0.811034 7 7 0 0.518047 -0.077264 -0.000007 8 5 0 -1.089721 -0.077390 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.003022 0.000000 3 H 2.003077 2.003052 0.000000 4 H 3.121017 2.548219 2.548038 0.000000 5 H 2.547867 2.548117 3.121132 1.622026 0.000000 6 H 2.547754 3.121180 2.547968 1.622058 1.622070 7 N 2.260582 2.260865 2.260759 1.007984 1.007952 8 B 1.203934 1.203957 1.203947 2.190848 2.190829 6 7 8 6 H 0.000000 7 N 1.007964 0.000000 8 B 2.190765 1.607768 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 -1.234112 0.443091 1.068265 2 1 0 -1.234516 0.703585 -0.917746 3 1 0 -1.234353 -1.146643 -0.150366 4 1 0 1.081058 -0.358846 -0.865031 5 1 0 1.081052 0.928529 0.121698 6 1 0 1.080974 -0.569727 0.743261 7 7 0 0.708228 0.000006 -0.000013 8 5 0 -0.899540 -0.000006 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4832657 18.4357378 18.4356738 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 41.2024578724 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: "\\icnas4.cc.ic.ac.uk\hsh16\Desktop\2nd Year InorgComp Lab\NH3BH3\HSH_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996153 0.087634 -0.000025 -0.000002 Ang= 10.06 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) = -83.2234691469 A.U. after 10 cycles NFock= 10 Conv=0.91D-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 0.000275938 0.003495294 0.000006724 2 1 0.000309442 -0.001746301 -0.003018556 3 1 0.000312359 -0.001746420 0.003019120 4 1 0.002651133 -0.009882312 0.000004041 5 1 0.002643640 0.004964477 -0.008579725 6 1 0.002656770 0.004958577 0.008567842 7 7 0.005471570 -0.000054597 -0.000002087 8 5 -0.014320852 0.000011282 0.000002641 ------------------------------------------------------------------- Cartesian Forces: Max 0.014320852 RMS 0.004944820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013423111 RMS 0.004408463 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 7.4436D-01 Trust test= 9.49D-01 RLast= 2.48D-01 DXMaxT set to 7.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05753 0.06734 0.06735 Eigenvalues --- 0.13992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25171 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32661 0.45653 RFO step: Lambda=-1.64290914D-03 EMin= 8.94965562D-03 Quartic linear search produced a step of -0.01412. Iteration 1 RMS(Cart)= 0.01458921 RMS(Int)= 0.00014534 Iteration 2 RMS(Cart)= 0.00018231 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27511 0.00328 -0.00086 0.01927 0.01842 2.29352 R2 2.27515 0.00326 -0.00086 0.01922 0.01836 2.29351 R3 2.27513 0.00326 -0.00086 0.01921 0.01835 2.29348 R4 1.90481 0.01016 0.00126 0.01898 0.02025 1.92506 R5 1.90475 0.01018 0.00127 0.01904 0.02031 1.92506 R6 1.90478 0.01018 0.00127 0.01903 0.02030 1.92507 R7 3.03824 0.01342 -0.00149 0.05238 0.05089 3.08913 A1 1.87001 0.00114 -0.00006 0.00598 0.00591 1.87592 A2 1.87005 0.00113 -0.00006 0.00591 0.00584 1.87589 A3 1.94968 -0.00105 0.00006 -0.00545 -0.00541 1.94427 A4 1.87011 0.00114 -0.00006 0.00587 0.00579 1.87590 A5 1.94968 -0.00107 0.00005 -0.00555 -0.00551 1.94417 A6 1.94958 -0.00105 0.00005 -0.00546 -0.00542 1.94416 A7 1.96489 0.00141 -0.00069 0.01325 0.01244 1.97734 A8 1.96499 0.00141 -0.00069 0.01324 0.01243 1.97741 A9 1.85241 -0.00160 0.00074 -0.01502 -0.01439 1.83802 A10 1.96492 0.00143 -0.00069 0.01325 0.01243 1.97735 A11 1.85273 -0.00166 0.00074 -0.01540 -0.01477 1.83796 A12 1.85261 -0.00165 0.00074 -0.01536 -0.01473 1.83788 D1 3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14143 D2 -1.04732 0.00000 0.00000 -0.00004 -0.00004 -1.04736 D3 1.04715 -0.00001 0.00000 -0.00017 -0.00016 1.04699 D4 -1.04727 0.00000 0.00000 -0.00004 -0.00004 -1.04731 D5 1.04707 0.00001 0.00000 0.00002 0.00002 1.04709 D6 3.14154 0.00000 0.00000 -0.00010 -0.00010 3.14144 D7 1.04718 0.00000 0.00000 -0.00014 -0.00014 1.04704 D8 3.14151 0.00000 0.00000 -0.00007 -0.00008 3.14143 D9 -1.04721 -0.00001 0.00000 -0.00020 -0.00020 -1.04741 Item Value Threshold Converged? Maximum Force 0.013423 0.000450 NO RMS Force 0.004408 0.000300 NO Maximum Displacement 0.034795 0.001800 NO RMS Displacement 0.014528 0.001200 NO Predicted change in Energy=-8.262867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.428619 1.093283 0.000025 2 1 0 -1.428529 -0.662587 -1.013828 3 1 0 -1.428453 -0.662722 1.013719 4 1 0 0.898241 -1.025786 0.000118 5 1 0 0.898151 0.396888 -0.821464 6 1 0 0.898121 0.397049 0.821392 7 7 0 0.526565 -0.077312 0.000000 8 5 0 -1.108134 -0.077318 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027555 0.000000 3 H 2.027593 2.027547 0.000000 4 H 3.147178 2.563953 2.563729 0.000000 5 H 2.563917 2.563773 3.147024 1.642863 0.000000 6 H 2.563807 3.147088 2.563797 1.642848 1.642856 7 N 2.278824 2.278768 2.278690 1.018697 1.018698 8 B 1.213680 1.213674 1.213657 2.219263 2.219195 6 7 8 6 H 0.000000 7 N 1.018704 0.000000 8 B 2.219188 1.634698 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 -1.237187 1.020087 0.574210 2 1 0 -1.237118 -0.012790 -1.170538 3 1 0 -1.236996 -1.007385 0.596303 4 1 0 1.089675 -0.826594 -0.465121 5 1 0 1.089565 0.816168 -0.483292 6 1 0 1.089573 0.010515 0.948455 7 7 0 0.717998 0.000007 -0.000007 8 5 0 -0.916700 -0.000010 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6351877 17.9778337 17.9777454 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 40.7245685412 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: "\\icnas4.cc.ic.ac.uk\hsh16\Desktop\2nd Year InorgComp Lab\NH3BH3\HSH_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.945236 0.326389 0.000022 -0.000021 Ang= 38.10 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) = -83.2244530182 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 0.000729957 -0.001129704 0.000005873 2 1 0.000723398 0.000562851 0.000979110 3 1 0.000715076 0.000565645 -0.000967322 4 1 -0.000245722 -0.000477704 -0.000007066 5 1 -0.000236528 0.000235303 -0.000413869 6 1 -0.000252498 0.000235447 0.000406341 7 7 0.007343179 0.000021542 0.000018515 8 5 -0.008776863 -0.000013381 -0.000021581 ------------------------------------------------------------------- Cartesian Forces: Max 0.008776863 RMS 0.002390846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608432 RMS 0.001353122 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.84D-04 DEPred=-8.26D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2519D+00 2.3498D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06879 Eigenvalues --- 0.11243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21348 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37494 0.45624 RFO step: Lambda=-2.01344033D-04 EMin= 8.94966516D-03 Quartic linear search produced a step of 0.27492. Iteration 1 RMS(Cart)= 0.00675172 RMS(Int)= 0.00005835 Iteration 2 RMS(Cart)= 0.00004384 RMS(Int)= 0.00004439 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29352 -0.00128 0.00506 -0.00398 0.00108 2.29460 R2 2.29351 -0.00128 0.00505 -0.00397 0.00108 2.29459 R3 2.29348 -0.00127 0.00504 -0.00392 0.00112 2.29460 R4 1.92506 0.00036 0.00557 -0.00537 0.00019 1.92525 R5 1.92506 0.00036 0.00558 -0.00538 0.00021 1.92527 R6 1.92507 0.00034 0.00558 -0.00543 0.00015 1.92522 R7 3.08913 0.00661 0.01399 0.02569 0.03968 3.12881 A1 1.87592 0.00038 0.00163 0.00227 0.00389 1.87981 A2 1.87589 0.00039 0.00161 0.00242 0.00401 1.87990 A3 1.94427 -0.00037 -0.00149 -0.00227 -0.00377 1.94050 A4 1.87590 0.00038 0.00159 0.00238 0.00396 1.87987 A5 1.94417 -0.00035 -0.00152 -0.00213 -0.00365 1.94052 A6 1.94416 -0.00036 -0.00149 -0.00222 -0.00372 1.94043 A7 1.97734 0.00046 0.00342 0.00412 0.00744 1.98478 A8 1.97741 0.00045 0.00342 0.00397 0.00728 1.98469 A9 1.83802 -0.00056 -0.00396 -0.00505 -0.00909 1.82893 A10 1.97735 0.00045 0.00342 0.00409 0.00740 1.98475 A11 1.83796 -0.00054 -0.00406 -0.00478 -0.00893 1.82903 A12 1.83788 -0.00053 -0.00405 -0.00481 -0.00895 1.82894 D1 3.14143 0.00000 -0.00003 0.00005 0.00002 3.14146 D2 -1.04736 0.00000 -0.00001 0.00009 0.00008 -1.04728 D3 1.04699 0.00001 -0.00005 0.00020 0.00016 1.04714 D4 -1.04731 0.00000 -0.00001 -0.00004 -0.00005 -1.04736 D5 1.04709 0.00000 0.00001 -0.00001 0.00000 1.04709 D6 3.14144 0.00000 -0.00003 0.00011 0.00008 3.14151 D7 1.04704 0.00000 -0.00004 0.00003 -0.00001 1.04703 D8 3.14143 0.00000 -0.00002 0.00007 0.00005 3.14148 D9 -1.04741 0.00001 -0.00006 0.00018 0.00012 -1.04728 Item Value Threshold Converged? Maximum Force 0.006608 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024727 0.001800 NO RMS Displacement 0.006732 0.001200 NO Predicted change in Energy=-1.416321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.431243 1.096650 0.000049 2 1 0 -1.431258 -0.664332 -1.016760 3 1 0 -1.431194 -0.664380 1.016685 4 1 0 0.902651 -1.027234 0.000061 5 1 0 0.902628 0.397646 -0.822722 6 1 0 0.902500 0.397786 0.822670 7 7 0 0.534477 -0.077286 0.000000 8 5 0 -1.121219 -0.077357 -0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.033461 0.000000 3 H 2.033415 2.033445 0.000000 4 H 3.155622 2.571528 2.571386 0.000000 5 H 2.571480 2.571473 3.155637 1.645374 0.000000 6 H 2.571278 3.155634 2.571374 1.645409 1.645392 7 N 2.289581 2.289660 2.289584 1.018801 1.018807 8 B 1.214252 1.214243 1.214253 2.235692 2.235708 6 7 8 6 H 0.000000 7 N 1.018783 0.000000 8 B 2.235631 1.655696 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 -1.239489 0.774622 -0.882200 2 1 0 -1.239594 -1.151307 -0.229698 3 1 0 -1.239501 0.376758 1.111912 4 1 0 1.094315 -0.626702 0.713920 5 1 0 1.094340 -0.304938 -0.899686 6 1 0 1.094235 0.931637 0.185763 7 7 0 0.726181 -0.000001 0.000003 8 5 0 -0.929515 -0.000013 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2886507 17.6694069 17.6692984 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 40.5185102617 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: "\\icnas4.cc.ic.ac.uk\hsh16\Desktop\2nd Year InorgComp Lab\NH3BH3\HSH_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.776645 0.629939 0.000009 0.000014 Ang= 78.09 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) = -83.2246402982 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000469857 -0.001717531 -0.000003901 2 1 0.000478251 0.000856318 0.001479819 3 1 0.000461718 0.000850845 -0.001491285 4 1 -0.000195320 -0.000011112 0.000007582 5 1 -0.000193571 0.000011783 0.000003453 6 1 -0.000188165 0.000009680 0.000024583 7 7 0.002794334 -0.000005860 -0.000037725 8 5 -0.003627104 0.000005877 0.000017475 ------------------------------------------------------------------- Cartesian Forces: Max 0.003627104 RMS 0.001128451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002217278 RMS 0.000721840 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= 4.55D-02 DXNew= 1.2519D+00 1.3656D-01 Trust test= 1.32D+00 RLast= 4.55D-02 DXMaxT set to 7.44D-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 --- 0.09189 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19486 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35045 0.46952 RFO step: Lambda=-3.46404604D-05 EMin= 8.94966479D-03 Quartic linear search produced a step of 0.46520. Iteration 1 RMS(Cart)= 0.00358436 RMS(Int)= 0.00001649 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00001587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29460 -0.00178 0.00050 -0.00544 -0.00494 2.28967 R2 2.29459 -0.00178 0.00050 -0.00543 -0.00493 2.28966 R3 2.29460 -0.00178 0.00052 -0.00545 -0.00492 2.28968 R4 1.92525 -0.00006 0.00009 -0.00002 0.00007 1.92533 R5 1.92527 -0.00007 0.00010 -0.00005 0.00005 1.92532 R6 1.92522 -0.00005 0.00007 0.00006 0.00013 1.92535 R7 3.12881 0.00222 0.01846 0.00229 0.02075 3.14956 A1 1.87981 0.00018 0.00181 0.00060 0.00241 1.88222 A2 1.87990 0.00018 0.00187 0.00042 0.00228 1.88219 A3 1.94050 -0.00017 -0.00175 -0.00047 -0.00223 1.93827 A4 1.87987 0.00017 0.00184 0.00044 0.00228 1.88215 A5 1.94052 -0.00016 -0.00170 -0.00044 -0.00215 1.93837 A6 1.94043 -0.00017 -0.00173 -0.00047 -0.00221 1.93823 A7 1.98478 0.00002 0.00346 -0.00079 0.00263 1.98741 A8 1.98469 0.00002 0.00339 -0.00068 0.00267 1.98736 A9 1.82893 -0.00002 -0.00423 0.00100 -0.00326 1.82567 A10 1.98475 0.00002 0.00344 -0.00080 0.00260 1.98735 A11 1.82903 -0.00004 -0.00415 0.00077 -0.00342 1.82562 A12 1.82894 -0.00001 -0.00416 0.00105 -0.00314 1.82580 D1 3.14146 0.00000 0.00001 0.00004 0.00005 3.14151 D2 -1.04728 0.00000 0.00004 -0.00005 -0.00001 -1.04729 D3 1.04714 -0.00001 0.00007 -0.00012 -0.00005 1.04709 D4 -1.04736 0.00001 -0.00003 0.00019 0.00017 -1.04719 D5 1.04709 0.00000 0.00000 0.00010 0.00010 1.04719 D6 3.14151 0.00000 0.00004 0.00003 0.00006 3.14158 D7 1.04703 0.00000 0.00000 0.00014 0.00013 1.04717 D8 3.14148 0.00000 0.00002 0.00005 0.00007 3.14155 D9 -1.04728 0.00000 0.00006 -0.00003 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.002217 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.012097 0.001800 NO RMS Displacement 0.003584 0.001200 NO Predicted change in Energy=-3.557412D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.433151 1.095136 0.000023 2 1 0 -1.433047 -0.663606 -1.015407 3 1 0 -1.433197 -0.663617 1.015395 4 1 0 0.905119 -1.028089 0.000023 5 1 0 0.905128 0.398123 -0.823449 6 1 0 0.905055 0.398178 0.823390 7 7 0 0.539055 -0.077284 -0.000042 8 5 0 -1.127620 -0.077349 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030830 0.000000 3 H 2.030811 2.030802 0.000000 4 H 3.158416 2.575067 2.575178 0.000000 5 H 2.575167 2.575108 3.158544 1.646872 0.000000 6 H 2.575051 3.158366 2.575208 1.646867 1.646839 7 N 2.294377 2.294325 2.294488 1.018839 1.018833 8 B 1.211639 1.211634 1.211648 2.244089 2.244154 6 7 8 6 H 0.000000 7 N 1.018852 0.000000 8 B 2.244069 1.666676 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 -1.241496 1.160146 -0.169796 2 1 0 -1.241432 -0.727097 -0.919852 3 1 0 -1.241666 -0.433041 1.089547 4 1 0 1.096675 -0.940795 0.137766 5 1 0 1.096785 0.351143 -0.883548 6 1 0 1.096643 0.589666 0.745925 7 7 0 0.730656 -0.000006 0.000004 8 5 0 -0.936020 0.000005 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3512831 17.5146833 17.5146079 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 40.4328776096 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: "\\icnas4.cc.ic.ac.uk\hsh16\Desktop\2nd Year InorgComp Lab\NH3BH3\HSH_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.938514 -0.345240 0.000018 -0.000006 Ang= -40.39 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) = -83.2246840071 A.U. after 8 cycles NFock= 8 Conv=0.99D-09 -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 0.000189008 -0.000771267 -0.000003358 2 1 0.000175210 0.000388569 0.000665997 3 1 0.000187039 0.000389840 -0.000671451 4 1 -0.000144872 0.000243339 -0.000001029 5 1 -0.000144047 -0.000126461 0.000208735 6 1 -0.000139773 -0.000133313 -0.000215931 7 7 0.000557892 0.000010356 0.000017026 8 5 -0.000680458 -0.000001063 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771267 RMS 0.000348374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000797578 RMS 0.000277829 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= -4.37D-05 DEPred=-3.56D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.2519D+00 7.2693D-02 Trust test= 1.23D+00 RLast= 2.42D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06997 0.06998 Eigenvalues --- 0.08299 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16113 0.18882 0.27805 0.31853 0.31855 Eigenvalues --- 0.31856 0.31861 0.47970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.08542089D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24040 -0.24040 Iteration 1 RMS(Cart)= 0.00100127 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28967 -0.00080 -0.00119 -0.00184 -0.00302 2.28664 R2 2.28966 -0.00079 -0.00119 -0.00182 -0.00300 2.28666 R3 2.28968 -0.00080 -0.00118 -0.00185 -0.00303 2.28665 R4 1.92533 -0.00028 0.00002 -0.00049 -0.00047 1.92486 R5 1.92532 -0.00028 0.00001 -0.00047 -0.00046 1.92485 R6 1.92535 -0.00029 0.00003 -0.00052 -0.00048 1.92487 R7 3.14956 0.00013 0.00499 -0.00234 0.00265 3.15221 A1 1.88222 0.00004 0.00058 -0.00009 0.00049 1.88271 A2 1.88219 0.00004 0.00055 -0.00007 0.00047 1.88266 A3 1.93827 -0.00004 -0.00054 0.00004 -0.00049 1.93777 A4 1.88215 0.00004 0.00055 -0.00001 0.00053 1.88268 A5 1.93837 -0.00005 -0.00052 0.00001 -0.00051 1.93786 A6 1.93823 -0.00003 -0.00053 0.00012 -0.00041 1.93782 A7 1.98741 -0.00002 0.00063 -0.00053 0.00010 1.98751 A8 1.98736 -0.00001 0.00064 -0.00049 0.00015 1.98751 A9 1.82567 0.00002 -0.00078 0.00059 -0.00019 1.82548 A10 1.98735 -0.00002 0.00063 -0.00050 0.00013 1.98748 A11 1.82562 0.00004 -0.00082 0.00075 -0.00008 1.82554 A12 1.82580 0.00002 -0.00075 0.00055 -0.00020 1.82559 D1 3.14151 0.00000 0.00001 0.00008 0.00009 -3.14158 D2 -1.04729 0.00000 0.00000 0.00009 0.00009 -1.04720 D3 1.04709 0.00000 -0.00001 0.00012 0.00010 1.04720 D4 -1.04719 0.00000 0.00004 0.00000 0.00004 -1.04715 D5 1.04719 0.00000 0.00002 0.00001 0.00003 1.04722 D6 3.14158 0.00000 0.00002 0.00003 0.00005 -3.14156 D7 1.04717 0.00000 0.00003 0.00007 0.00010 1.04727 D8 3.14155 0.00000 0.00002 0.00007 0.00009 -3.14154 D9 -1.04725 0.00000 0.00001 0.00010 0.00011 -1.04714 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002844 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-4.019440D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.433263 1.093631 -0.000037 2 1 0 -1.433242 -0.662886 -1.014107 3 1 0 -1.433290 -0.662847 1.014104 4 1 0 0.905259 -1.028014 -0.000002 5 1 0 0.905254 0.398134 -0.823374 6 1 0 0.905226 0.398101 0.823381 7 7 0 0.539739 -0.077266 -0.000016 8 5 0 -1.128340 -0.077359 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028224 0.000000 3 H 2.028225 2.028212 0.000000 4 H 3.157541 2.574940 2.574989 0.000000 5 H 2.574930 2.575016 3.157657 1.646767 0.000000 6 H 2.574939 3.157608 2.575004 1.646743 1.646755 7 N 2.294283 2.294337 2.294382 1.018591 1.018589 8 B 1.210039 1.210046 1.210045 2.244832 2.244891 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244865 1.668079 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 -1.241656 1.044126 0.530170 2 1 0 -1.241740 -0.062892 -1.169301 3 1 0 -1.241801 -0.981170 0.639126 4 1 0 1.096731 -0.847745 -0.430470 5 1 0 1.096822 0.796646 -0.518894 6 1 0 1.096784 0.051016 0.949383 7 7 0 0.731271 -0.000003 -0.000004 8 5 0 -0.936808 0.000008 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681209 17.4992722 17.4992364 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 40.4350525867 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: "\\icnas4.cc.ic.ac.uk\hsh16\Desktop\2nd Year InorgComp Lab\NH3BH3\HSH_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.953065 -0.302765 -0.000014 0.000003 Ang= -35.25 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) = -83.2246899880 A.U. after 7 cycles NFock= 7 Conv=0.17D-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 0.000038459 -0.000115164 0.000004271 2 1 0.000046157 0.000056142 0.000104572 3 1 0.000042637 0.000057233 -0.000096746 4 1 -0.000049797 0.000094185 -0.000009639 5 1 -0.000046988 -0.000044981 0.000079153 6 1 -0.000062952 -0.000046422 -0.000084852 7 7 0.000067766 -0.000009070 0.000025811 8 5 -0.000035281 0.000008077 -0.000022569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115164 RMS 0.000060501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127904 RMS 0.000056968 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= -5.98D-06 DEPred=-4.02D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-03 DXNew= 1.2519D+00 1.8159D-02 Trust test= 1.49D+00 RLast= 6.05D-03 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05873 0.06997 0.06999 Eigenvalues --- 0.07936 0.15969 0.16000 0.16000 0.16004 Eigenvalues --- 0.16071 0.19896 0.23563 0.31854 0.31856 Eigenvalues --- 0.31860 0.31862 0.45686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69474648D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26917 -0.32449 0.05532 Iteration 1 RMS(Cart)= 0.00030450 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 -0.00054 0.00002 -0.00052 2.28612 R2 2.28666 -0.00013 -0.00053 -0.00001 -0.00055 2.28611 R3 2.28665 -0.00012 -0.00054 0.00003 -0.00051 2.28614 R4 1.92486 -0.00011 -0.00013 -0.00012 -0.00025 1.92461 R5 1.92485 -0.00010 -0.00013 -0.00010 -0.00023 1.92463 R6 1.92487 -0.00011 -0.00014 -0.00014 -0.00028 1.92459 R7 3.15221 -0.00009 -0.00043 -0.00001 -0.00044 3.15177 A1 1.88271 0.00001 0.00000 0.00005 0.00005 1.88276 A2 1.88266 0.00002 0.00000 0.00020 0.00020 1.88286 A3 1.93777 -0.00001 -0.00001 -0.00005 -0.00006 1.93771 A4 1.88268 0.00002 0.00002 0.00009 0.00011 1.88279 A5 1.93786 -0.00001 -0.00002 -0.00010 -0.00012 1.93774 A6 1.93782 -0.00002 0.00001 -0.00018 -0.00016 1.93765 A7 1.98751 0.00002 -0.00012 0.00024 0.00013 1.98763 A8 1.98751 0.00001 -0.00011 0.00011 0.00000 1.98751 A9 1.82548 -0.00001 0.00013 -0.00014 -0.00001 1.82547 A10 1.98748 0.00001 -0.00011 0.00016 0.00005 1.98753 A11 1.82554 -0.00002 0.00017 -0.00023 -0.00006 1.82548 A12 1.82559 -0.00002 0.00012 -0.00028 -0.00016 1.82543 D1 -3.14158 0.00000 0.00002 0.00012 0.00014 -3.14144 D2 -1.04720 0.00001 0.00002 0.00023 0.00025 -1.04695 D3 1.04720 0.00000 0.00003 0.00018 0.00021 1.04740 D4 -1.04715 0.00000 0.00000 0.00008 0.00008 -1.04707 D5 1.04722 0.00000 0.00000 0.00019 0.00019 1.04742 D6 -3.14156 0.00000 0.00001 0.00014 0.00015 -3.14141 D7 1.04727 0.00000 0.00002 0.00001 0.00003 1.04730 D8 -3.14154 0.00000 0.00002 0.00012 0.00014 -3.14140 D9 -1.04714 0.00000 0.00003 0.00007 0.00010 -1.04704 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000631 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-1.626461D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 107.8712 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8685 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0263 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8697 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0312 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0287 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8757 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.876 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5924 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8743 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5957 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5987 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9994 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0003 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9975 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0015 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9982 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.004 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.997 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.433263 1.093631 -0.000037 2 1 0 -1.433242 -0.662886 -1.014107 3 1 0 -1.433290 -0.662847 1.014104 4 1 0 0.905259 -1.028014 -0.000002 5 1 0 0.905254 0.398134 -0.823374 6 1 0 0.905226 0.398101 0.823381 7 7 0 0.539739 -0.077266 -0.000016 8 5 0 -1.128340 -0.077359 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028224 0.000000 3 H 2.028225 2.028212 0.000000 4 H 3.157541 2.574940 2.574989 0.000000 5 H 2.574930 2.575016 3.157657 1.646767 0.000000 6 H 2.574939 3.157608 2.575004 1.646743 1.646755 7 N 2.294283 2.294337 2.294382 1.018591 1.018589 8 B 1.210039 1.210046 1.210045 2.244832 2.244891 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244865 1.668079 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 -1.241656 1.044126 0.530170 2 1 0 -1.241740 -0.062892 -1.169301 3 1 0 -1.241801 -0.981170 0.639126 4 1 0 1.096731 -0.847745 -0.430470 5 1 0 1.096822 0.796646 -0.518894 6 1 0 1.096784 0.051016 0.949383 7 7 0 0.731271 -0.000003 -0.000004 8 5 0 -0.936808 0.000008 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681209 17.4992722 17.4992364 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34681 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27031 2.29435 Alpha virt. eigenvalues -- 2.44308 2.44313 2.44796 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90644 2.90646 3.04019 3.16342 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40169 3.63708 Alpha virt. eigenvalues -- 4.11336 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 0.01503 0.01346 2 2S 0.00008 0.00507 0.00792 0.01441 0.01290 3 3PX -0.00002 0.00009 0.00083 0.00044 0.00040 4 3PY -0.00001 -0.00026 -0.00120 -0.00002 -0.00057 5 3PZ -0.00001 -0.00013 -0.00061 -0.00069 0.00047 6 2 H 1S 0.00004 -0.00063 0.00783 0.00413 -0.01976 7 2S 0.00008 0.00507 0.00792 0.00396 -0.01893 8 3PX -0.00002 0.00009 0.00083 0.00012 -0.00058 9 3PY 0.00000 0.00002 0.00007 0.00089 0.00016 10 3PZ 0.00001 0.00030 0.00134 0.00004 -0.00045 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01918 0.00629 12 2S 0.00008 0.00507 0.00792 -0.01838 0.00603 13 3PX -0.00002 0.00009 0.00083 -0.00056 0.00019 14 3PY 0.00001 0.00025 0.00112 -0.00020 0.00059 15 3PZ -0.00001 -0.00016 -0.00073 0.00047 0.00065 16 4 H 1S 0.00022 0.00012 0.13831 -0.20415 -0.18279 17 2S -0.00040 0.00134 0.01201 -0.11516 -0.10312 18 3PX 0.00003 -0.00023 -0.00528 0.00487 0.00436 19 3PY -0.00007 0.00012 0.01646 -0.00254 -0.00967 20 3PZ -0.00004 0.00006 0.00836 -0.01040 0.00526 21 5 H 1S 0.00022 0.00012 0.13831 0.26039 -0.08540 22 2S -0.00040 0.00134 0.01201 0.14688 -0.04817 23 3PX 0.00003 -0.00023 -0.00528 -0.00622 0.00204 24 3PY 0.00007 -0.00011 -0.01547 -0.00538 0.00876 25 3PZ -0.00004 0.00007 0.01008 0.00803 0.00810 26 6 H 1S 0.00022 0.00012 0.13831 -0.05623 0.26820 27 2S -0.00040 0.00134 0.01201 -0.03172 0.15130 28 3PX 0.00003 -0.00023 -0.00528 0.00134 -0.00640 29 3PY 0.00000 -0.00001 -0.00099 0.01200 0.00200 30 3PZ 0.00008 -0.00013 -0.01844 0.00128 -0.00928 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00085 0.00036 0.06394 0.00005 0.00002 34 2PY 0.00000 0.00000 -0.00001 0.47815 0.12739 35 2PZ 0.00000 0.00000 0.00000 -0.12739 0.47815 36 3S 0.00450 0.00152 0.43480 0.00000 -0.00001 37 3PX -0.00033 -0.00170 0.02085 0.00003 0.00001 38 3PY 0.00000 0.00000 0.00000 0.24457 0.06516 39 3PZ 0.00000 0.00000 0.00000 -0.06516 0.24457 40 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 41 4YY -0.00828 -0.00020 -0.00880 0.00123 -0.01237 42 4ZZ -0.00828 -0.00020 -0.00880 -0.00123 0.01237 43 4XY 0.00000 0.00000 0.00000 0.01880 0.00501 44 4XZ 0.00000 0.00000 0.00000 -0.00501 0.01880 45 4YZ 0.00000 0.00000 0.00000 -0.01428 -0.00142 46 8 B 1S -0.00001 0.99298 -0.02703 0.00001 0.00000 47 2S -0.00017 0.05630 0.03784 -0.00002 -0.00001 48 2PX 0.00021 0.00146 0.04152 -0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.04581 0.01221 50 2PZ 0.00000 0.00000 0.00000 -0.01221 0.04582 51 3S -0.00073 -0.02600 -0.01980 -0.00001 0.00000 52 3PX -0.00024 -0.00134 -0.00934 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00175 -0.00047 54 3PZ 0.00000 0.00000 0.00000 0.00047 -0.00175 55 4XX 0.00046 -0.00924 0.01344 0.00000 0.00000 56 4YY 0.00000 -0.00921 -0.00343 -0.00008 0.00078 57 4ZZ 0.00000 -0.00921 -0.00343 0.00008 -0.00078 58 4XY 0.00000 0.00000 0.00000 0.00705 0.00188 59 4XZ 0.00000 0.00000 0.00000 -0.00188 0.00705 60 4YZ 0.00000 0.00000 0.00000 0.00090 0.00009 6 7 8 9 10 O O O O V Eigenvalues -- -0.50376 -0.34681 -0.26699 -0.26699 0.02812 1 1 H 1S -0.10020 0.13722 0.24048 0.12683 0.01759 2 2S -0.07596 0.14666 0.28139 0.14840 -0.10499 3 3PX -0.00295 -0.00065 0.00438 0.00231 -0.00460 4 3PY 0.00652 -0.00534 -0.00326 -0.00449 -0.00149 5 3PZ 0.00331 -0.00271 -0.00449 0.00310 -0.00076 6 2 H 1S -0.10019 0.13724 -0.01039 -0.27167 0.01760 7 2S -0.07595 0.14668 -0.01216 -0.31788 -0.10498 8 3PX -0.00295 -0.00065 -0.00019 -0.00495 -0.00460 9 3PY -0.00039 0.00032 0.00540 -0.00051 0.00009 10 3PZ -0.00731 0.00598 -0.00050 -0.00556 0.00167 11 3 H 1S -0.10019 0.13726 -0.23006 0.14484 0.01760 12 2S -0.07595 0.14670 -0.26919 0.16947 -0.10497 13 3PX -0.00295 -0.00065 -0.00419 0.00264 -0.00460 14 3PY -0.00613 0.00502 -0.00238 0.00500 0.00140 15 3PZ 0.00399 -0.00327 0.00500 0.00222 -0.00091 16 4 H 1S 0.06602 0.04111 0.05860 0.03091 -0.06482 17 2S 0.03296 0.06123 0.06167 0.03253 -0.84306 18 3PX 0.00819 0.00995 0.00200 0.00105 -0.00241 19 3PY 0.00546 0.00262 0.00050 0.00115 0.01061 20 3PZ 0.00277 0.00133 0.00116 -0.00113 0.00539 21 5 H 1S 0.06599 0.04112 -0.05606 0.03529 -0.06482 22 2S 0.03294 0.06124 -0.05899 0.03714 -0.84308 23 3PX 0.00819 0.00995 -0.00191 0.00120 -0.00242 24 3PY -0.00513 -0.00246 0.00028 -0.00129 -0.00998 25 3PZ 0.00334 0.00160 -0.00128 -0.00090 0.00650 26 6 H 1S 0.06600 0.04111 -0.00253 -0.06620 -0.06482 27 2S 0.03295 0.06123 -0.00266 -0.06967 -0.84307 28 3PX 0.00819 0.00995 -0.00009 -0.00226 -0.00242 29 3PY -0.00033 -0.00016 -0.00172 0.00012 -0.00064 30 3PZ -0.00611 -0.00293 0.00013 0.00109 -0.01189 31 7 N 1S 0.01264 0.05033 0.00001 0.00000 -0.13142 32 2S -0.02580 -0.12067 -0.00001 0.00000 0.19938 33 2PX 0.39114 0.38007 0.00003 0.00000 0.16051 34 2PY -0.00005 -0.00001 -0.07187 -0.00112 -0.00001 35 2PZ 0.00000 0.00000 0.00111 -0.07187 0.00001 36 3S -0.05278 -0.22895 -0.00003 0.00000 1.77331 37 3PX 0.24651 0.25604 0.00003 0.00000 0.30132 38 3PY -0.00003 -0.00001 -0.02332 -0.00036 -0.00002 39 3PZ 0.00000 0.00000 0.00036 -0.02332 0.00001 40 4XX -0.00292 0.01054 0.00000 0.00000 -0.02853 41 4YY 0.00144 -0.00033 0.00081 0.00548 -0.04114 42 4ZZ 0.00144 -0.00033 -0.00080 -0.00548 -0.04114 43 4XY 0.00000 0.00000 -0.01586 -0.00025 0.00000 44 4XZ 0.00000 0.00000 0.00025 -0.01586 0.00000 45 4YZ 0.00000 0.00000 0.00633 -0.00093 0.00000 46 8 B 1S 0.16043 -0.09550 0.00000 0.00000 -0.01378 47 2S -0.24181 0.16417 0.00001 0.00000 0.01916 48 2PX -0.07407 -0.23493 0.00000 0.00000 -0.11812 49 2PY -0.00001 -0.00002 0.37431 0.00580 0.00001 50 2PZ 0.00000 0.00000 -0.00580 0.37431 0.00000 51 3S -0.15365 0.13997 0.00000 0.00000 0.21160 52 3PX -0.01272 -0.04997 0.00000 0.00000 -0.22368 53 3PY 0.00000 0.00000 0.15725 0.00243 0.00002 54 3PZ 0.00000 0.00000 -0.00244 0.15725 0.00000 55 4XX -0.01028 -0.03164 0.00000 0.00000 -0.00569 56 4YY 0.00312 0.01772 0.00305 0.02077 -0.00123 57 4ZZ 0.00312 0.01772 -0.00305 -0.02077 -0.00123 58 4XY 0.00000 0.00000 -0.00596 -0.00009 0.00000 59 4XZ 0.00000 0.00000 0.00009 -0.00596 0.00000 60 4YZ 0.00000 0.00000 0.02398 -0.00352 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10581 0.10581 0.18567 0.22063 0.22064 1 1 H 1S 0.00523 0.00507 0.04531 -0.01741 0.10271 2 2S -0.01963 -0.01900 0.31463 -0.31674 1.86767 3 3PX -0.00257 -0.00249 0.01322 0.00003 -0.00017 4 3PY -0.00041 0.00096 0.00348 -0.00770 -0.00127 5 3PZ 0.00147 -0.00125 0.00177 0.01516 0.00259 6 2 H 1S -0.00701 0.00200 0.04528 0.09766 -0.03628 7 2S 0.02622 -0.00748 0.31439 1.77574 -0.65984 8 3PX 0.00344 -0.00098 0.01322 -0.00016 0.00006 9 3PY 0.00061 0.00206 -0.00021 -0.00600 -0.01614 10 3PZ 0.00037 -0.00022 -0.00390 0.00028 0.00088 11 3 H 1S 0.00178 -0.00707 0.04527 -0.08026 -0.06645 12 2S -0.00662 0.02642 0.31423 -1.45933 -1.20827 13 3PX -0.00087 0.00347 0.01322 0.00013 0.00011 14 3PY 0.00106 0.00062 -0.00328 0.00603 -0.00723 15 3PZ 0.00180 0.00022 0.00213 0.00920 -0.01115 16 4 H 1S -0.09963 -0.09658 -0.04233 0.00909 -0.05362 17 2S -1.12861 -1.09410 -0.43322 0.01730 -0.10190 18 3PX -0.00410 -0.00398 0.00399 0.00309 -0.01822 19 3PY 0.00554 0.00022 0.00183 0.00049 0.00098 20 3PZ -0.00356 0.00669 0.00093 -0.00133 0.00023 21 5 H 1S -0.03383 0.13457 -0.04231 0.04191 0.03470 22 2S -0.38321 1.52445 -0.43323 0.07958 0.06592 23 3PX -0.00139 0.00554 0.00399 0.01423 0.01178 24 3PY -0.00527 0.00267 -0.00172 0.00014 0.00113 25 3PZ -0.00602 -0.00412 0.00112 -0.00118 0.00058 26 6 H 1S 0.13346 -0.03799 -0.04232 -0.05100 0.01894 27 2S 1.51179 -0.43037 -0.43321 -0.09684 0.03611 28 3PX 0.00550 -0.00157 0.00399 -0.01732 0.00643 29 3PY -0.00199 -0.00791 -0.00011 0.00045 0.00135 30 3PZ 0.00456 -0.00084 -0.00205 -0.00095 0.00027 31 7 N 1S 0.00000 0.00000 0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04944 0.00000 0.00000 33 2PX 0.00000 -0.00001 0.33384 0.00000 -0.00003 34 2PY -0.13479 -0.39218 0.00000 0.00168 0.00538 35 2PZ -0.39218 0.13479 0.00000 -0.00540 0.00166 36 3S 0.00002 -0.00002 -0.17934 0.00000 0.00009 37 3PX -0.00001 -0.00002 0.80210 -0.00001 -0.00011 38 3PY -0.32464 -0.94457 0.00002 0.05762 0.18496 39 3PZ -0.94455 0.32465 0.00000 -0.18498 0.05757 40 4XX 0.00000 0.00000 0.03138 0.00000 0.00000 41 4YY 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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 -0.00444 0.01607 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 0.00979 0.00779 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 -0.00009 -0.00009 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 0.12481 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.28477 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 0.00550 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 0.52247 2 2S 0.58890 3 3PX 0.00090 4 3PY 0.00311 5 3PZ 0.00160 6 2 H 1S 0.52246 7 2S 0.58890 8 3PX 0.00090 9 3PY 0.00108 10 3PZ 0.00363 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00090 14 3PY 0.00287 15 3PZ 0.00184 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00657 19 3PY 0.01138 20 3PZ 0.00602 21 5 H 1S 0.50803 22 2S 0.16571 23 3PX 0.00657 24 3PY 0.01053 25 3PZ 0.00687 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.00657 29 3PY 0.00419 30 3PZ 0.01321 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.92304 34 2PY 0.80878 35 2PZ 0.80878 36 3S 0.84749 37 3PX 0.57288 38 3PY 0.43256 39 3PZ 0.43256 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 0.51485 48 2PX 0.31528 49 2PY 0.60233 50 2PZ 0.60232 51 3S 0.33513 52 3PX 0.04273 53 3PY 0.25532 54 3PZ 0.25532 55 4XX 0.00903 56 4YY 0.01262 57 4ZZ 0.01262 58 4XY 0.00280 59 4XZ 0.00280 60 4YZ 0.00958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766737 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766732 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020039 0.766707 -0.001438 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001438 0.418969 -0.021356 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021356 0.418957 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418967 7 N -0.027552 -0.027546 -0.027542 0.338485 0.338489 0.338487 8 B 0.417339 0.417338 0.417345 -0.017537 -0.017533 -0.017534 7 8 1 H -0.027552 0.417339 2 H -0.027546 0.417338 3 H -0.027542 0.417345 4 H 0.338485 -0.017537 5 H 0.338489 -0.017533 6 H 0.338487 -0.017534 7 N 6.475929 0.182847 8 B 0.182847 3.582063 Mulliken charges: 1 1 H -0.116972 2 H -0.116970 3 H -0.116955 4 H 0.302273 5 H 0.302277 6 H 0.302273 7 N -0.591597 8 B 0.035671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315226 8 B -0.315226 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5650 Y= -0.0002 Z= 0.0000 Tot= 5.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5750 ZZ= -15.5751 XY= 0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= 0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3932 YYY= -0.2560 ZZZ= 1.5713 XYY= 8.1087 XXY= 0.0001 XXZ= 0.0001 XZZ= 8.1087 YZZ= 0.2553 YYZ= -1.5712 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7226 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= 0.0005 XXXZ= 0.0000 YYYX= -0.1255 YYYZ= 0.0000 ZZZX= 0.7741 ZZZY= -0.0001 XXYY= -23.5234 XXZZ= -23.5235 YYZZ= -11.4321 XXYZ= -0.0002 YYXZ= -0.7741 ZZXY= 0.1259 N-N= 4.043505258672D+01 E-N=-2.729567012124D+02 KE= 8.236643174093D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413426 21.956808 2 O -6.674656 10.799454 3 O -0.947391 1.854142 4 O -0.547847 1.347947 5 O -0.547840 1.347945 6 O -0.503765 1.216525 7 O -0.346814 1.213985 8 O -0.266993 0.723205 9 O -0.266991 0.723204 10 V 0.028120 1.063492 11 V 0.105807 1.056144 12 V 0.105809 1.056136 13 V 0.185673 1.078846 14 V 0.220632 0.666556 15 V 0.220635 0.666551 16 V 0.249554 1.207402 17 V 0.455003 1.389707 18 V 0.455006 1.389697 19 V 0.478555 1.641479 20 V 0.652923 1.724200 21 V 0.652943 1.724207 22 V 0.668621 2.061034 23 V 0.788719 2.228130 24 V 0.801339 2.818008 25 V 0.801342 2.818020 26 V 0.887382 2.302819 27 V 0.956543 2.076315 28 V 0.956550 2.076324 29 V 0.999412 2.325126 30 V 1.184967 2.115816 31 V 1.184987 2.115838 32 V 1.441475 2.589182 33 V 1.548999 2.505677 34 V 1.549033 2.505707 35 V 1.660684 2.851498 36 V 1.760685 2.729947 37 V 1.760689 2.729948 38 V 2.005154 2.906549 39 V 2.086574 2.772310 40 V 2.180931 3.442007 41 V 2.180935 3.442019 42 V 2.270293 3.109389 43 V 2.270313 3.109423 44 V 2.294354 3.614707 45 V 2.443082 3.301687 46 V 2.443129 3.301761 47 V 2.447962 3.174331 48 V 2.691507 3.490037 49 V 2.691515 3.490052 50 V 2.724459 3.721882 51 V 2.906440 3.974075 52 V 2.906456 3.974091 53 V 3.040189 4.391524 54 V 3.163421 5.630386 55 V 3.218756 4.592803 56 V 3.218769 4.592790 57 V 3.401671 5.212814 58 V 3.401689 5.212787 59 V 3.637076 7.738839 60 V 4.113358 9.217289 Total kinetic energy from orbitals= 8.236643174093D+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: BH3NH3 Frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00008 2.33617 4 H 1 py Ryd( 2p) 0.00023 2.78649 5 H 1 pz Ryd( 2p) 0.00007 2.44889 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00008 2.33619 9 H 2 py Ryd( 2p) 0.00002 2.33326 10 H 2 pz Ryd( 2p) 0.00029 2.90209 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00008 2.33621 14 H 3 py Ryd( 2p) 0.00021 2.73329 15 H 3 pz Ryd( 2p) 0.00010 2.50204 16 H 4 S Val( 1S) 0.56150 0.09978 17 H 4 S Ryd( 2S) 0.00110 0.55198 18 H 4 px Ryd( 2p) 0.00031 2.37497 19 H 4 py Ryd( 2p) 0.00049 2.78827 20 H 4 pz Ryd( 2p) 0.00029 2.42437 21 H 5 S Val( 1S) 0.56150 0.09978 22 H 5 S Ryd( 2S) 0.00110 0.55197 23 H 5 px Ryd( 2p) 0.00031 2.37501 24 H 5 py Ryd( 2p) 0.00046 2.73095 25 H 5 pz Ryd( 2p) 0.00032 2.48164 26 H 6 S Val( 1S) 0.56150 0.09977 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00031 2.37499 29 H 6 py Ryd( 2p) 0.00022 2.29971 30 H 6 pz Ryd( 2p) 0.00056 2.91289 31 N 7 S Cor( 1S) 1.99973 -14.26087 32 N 7 S Val( 2S) 1.43847 -0.67186 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83676 35 N 7 px Val( 2p) 1.62711 -0.30118 36 N 7 px Ryd( 3p) 0.00337 0.79995 37 N 7 py Val( 2p) 1.44429 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76247 39 N 7 pz Val( 2p) 1.44429 -0.27996 40 N 7 pz Ryd( 3p) 0.00046 0.76246 41 N 7 dxy Ryd( 3d) 0.00111 2.16249 42 N 7 dxz Ryd( 3d) 0.00111 2.16248 43 N 7 dyz Ryd( 3d) 0.00029 2.38735 44 N 7 dx2y2 Ryd( 3d) 0.00010 2.32240 45 N 7 dz2 Ryd( 3d) 0.00023 2.36571 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85100 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80501 49 B 8 S Ryd( 4S) 0.00001 3.57320 50 B 8 px Val( 2p) 0.40525 0.09575 51 B 8 px Ryd( 3p) 0.00133 0.48331 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44952 54 B 8 pz Val( 2p) 0.95392 0.11550 55 B 8 pz Ryd( 3p) 0.00097 0.44953 56 B 8 dxy Ryd( 3d) 0.00008 1.70337 57 B 8 dxz Ryd( 3d) 0.00008 1.70337 58 B 8 dyz Ryd( 3d) 0.00093 1.98434 59 B 8 dx2y2 Ryd( 3d) 0.00130 1.95018 60 B 8 dz2 Ryd( 3d) 0.00105 1.97295 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05879 0.00000 1.05827 0.00052 1.05879 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 N 7 -0.96208 1.99973 5.95417 0.00819 7.96208 B 8 -0.17048 1.99948 3.16408 0.00692 5.17048 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0144 -0.0073 ( 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 0.7276 -0.0062 0.3695 -0.0032 -0.0036 -0.0018 0.0205 -0.0211 -0.0051 2. (1.99085) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0009 0.0162 ( 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 -0.0438 0.0004 -0.8149 0.0070 0.0002 0.0040 0.0027 -0.0010 0.0297 3. (1.99085) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0136 -0.0088 ( 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 -0.2260 -0.0155 -0.6838 0.0058 0.4454 -0.0038 0.0033 -0.0022 -0.0232 -0.0187 -0.0010 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0278 -0.0141 ( 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 -0.3434 -0.0045 0.7276 0.0130 0.3695 0.0066 0.0177 0.0090 -0.0092 0.0051 0.0048 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0261 0.0170 ( 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 0.6838 0.0122 -0.4454 -0.0080 0.0166 -0.0108 -0.0104 -0.0041 -0.0029 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0017 -0.0311 ( 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 0.0438 0.0008 0.8149 0.0146 0.0011 0.0198 0.0012 0.0039 0.0108 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 -0.3930 0.0205 -0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 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. (0.00014) RY*( 1) H 1 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 0.1385 0.0307 0.0156 11. (0.00001) RY*( 2) H 1 s( 1.93%)p50.92( 98.07%) 12. (0.00001) RY*( 3) H 1 s( 0.11%)p99.99( 99.89%) 13. (0.00001) RY*( 4) H 1 s( 0.03%)p99.99( 99.97%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.1384 -0.0019 -0.0343 15. (0.00001) RY*( 2) H 2 s( 1.92%)p50.95( 98.08%) 16. (0.00001) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 17. (0.00001) RY*( 4) H 2 s( 0.14%)p99.99( 99.86%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.1385 -0.0288 0.0187 19. (0.00001) RY*( 2) H 3 s( 1.93%)p50.93( 98.07%) 20. (0.00001) RY*( 3) H 3 s( 0.10%)p99.99( 99.90%) 21. (0.00001) RY*( 4) H 3 s( 0.04%)p99.99( 99.96%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.2942 0.0370 0.0188 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0007 0.4527 -0.8917 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.9448 -0.1238 -0.0620 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0017 0.9549 0.2942 -0.0348 0.0226 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.5457 0.8380 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.9448 0.1162 -0.0754 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.2942 -0.0022 -0.0414 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0007 0.9986 -0.0536 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.9448 0.0067 0.1383 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00048) RY*( 1) N 7 s( 59.90%)p 0.63( 37.74%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 -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 0.0003 0.0000 0.0000 0.0002 0.0258 0.0560 -0.0002 -0.0005 -0.9734 0.0075 0.2179 -0.0169 -0.0291 36. (0.00032) RY*( 3) 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 -0.0002 -0.0004 -0.0258 -0.0560 0.0075 0.9734 0.0337 0.1089 0.1887 37. (0.00003) RY*( 4) N 7 s( 38.63%)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%)d71.22( 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 0.0002 0.0133 0.9614 0.0000 -0.0006 0.2436 -0.0001 -0.1253 0.0102 0.0176 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 0.0000 0.0000 0.0006 0.0133 0.9614 0.0002 0.2437 0.0203 0.0626 0.1085 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.82( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 -0.0470 0.9660 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 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%)d15.56( 93.96%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 1.61%)d61.16( 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%)p13.51( 2.45%)d99.99( 97.37%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 0.0144 0.0073 ( 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 -0.7276 0.0062 -0.3695 0.0032 0.0036 0.0018 -0.0205 0.0211 0.0051 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 -0.0009 -0.0162 ( 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 0.0438 -0.0004 0.8149 -0.0070 -0.0002 -0.0040 -0.0027 0.0010 -0.0297 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 -0.0136 0.0088 ( 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 0.6838 -0.0058 -0.4454 0.0038 -0.0033 0.0022 0.0232 0.0187 0.0010 57. (0.00812) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0278 -0.0141 ( 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 -0.3434 -0.0045 0.7276 0.0130 0.3695 0.0066 0.0177 0.0090 -0.0092 0.0051 0.0048 58. (0.00812) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0261 0.0170 ( 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 0.6838 0.0122 -0.4454 -0.0080 0.0166 -0.0108 -0.0104 -0.0041 -0.0029 59. (0.00812) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0017 -0.0311 ( 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 0.0438 0.0008 0.8149 0.0146 0.0011 0.0198 0.0012 0.0039 0.0108 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 0.3930 -0.0205 0.0003 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 8 116.0 286.3 -- -- -- 64.3 108.5 2.0 2. BD ( 1) H 2 - B 8 14.9 11.7 -- -- -- 163.1 190.2 2.0 3. BD ( 1) H 3 - B 8 121.9 72.7 -- -- -- 58.5 250.4 2.0 4. BD ( 1) H 4 - N 7 65.0 113.3 -- -- -- 114.7 295.2 1.7 5. BD ( 1) H 5 - N 7 59.4 245.4 -- -- -- 120.2 63.4 1.7 6. BD ( 1) H 6 - N 7 158.8 187.9 -- -- -- 22.9 7.3 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - 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 - B 8 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67478 60(g) 5. BD ( 1) H 5 - N 7 1.99648 -0.67479 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67477 60(g),45(v) 7. BD ( 1) N 7 - B 8 1.99381 -0.59795 57(g),59(g),58(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58910 60(g) 10. RY*( 1) H 1 0.00014 0.83239 11. RY*( 2) H 1 0.00001 2.30128 12. RY*( 3) H 1 0.00001 2.78850 13. RY*( 4) H 1 0.00001 2.44930 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.30132 16. RY*( 3) H 2 0.00001 2.33326 17. RY*( 4) H 2 0.00001 2.90450 18. RY*( 1) H 3 0.00014 0.83239 19. RY*( 2) H 3 0.00001 2.30133 20. RY*( 3) H 3 0.00001 2.73510 21. RY*( 4) H 3 0.00001 2.50264 22. RY*( 1) H 4 0.00119 0.72004 23. RY*( 2) H 4 0.00022 2.29794 24. RY*( 3) H 4 0.00021 2.15132 25. RY*( 4) H 4 0.00001 2.96015 26. RY*( 1) H 5 0.00119 0.72001 27. RY*( 2) H 5 0.00022 2.29793 28. RY*( 3) H 5 0.00021 2.15134 29. RY*( 4) H 5 0.00001 2.96015 30. RY*( 1) H 6 0.00119 0.72002 31. RY*( 2) H 6 0.00022 2.29794 32. RY*( 3) H 6 0.00021 2.15134 33. RY*( 4) H 6 0.00001 2.96014 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 36. RY*( 3) N 7 0.00032 2.28891 37. RY*( 4) N 7 0.00003 0.95483 38. RY*( 5) N 7 0.00000 0.76439 39. RY*( 6) N 7 0.00000 3.82273 40. RY*( 7) N 7 0.00000 0.76440 41. RY*( 8) N 7 0.00000 2.25285 42. RY*( 9) N 7 0.00000 2.28755 43. RY*( 10) N 7 0.00000 2.26472 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54825 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.63808 50. RY*( 7) B 8 0.00000 1.63807 51. RY*( 8) B 8 0.00000 1.94469 52. RY*( 9) B 8 0.00000 1.86226 53. RY*( 10) B 8 0.00000 1.91824 54. BD*( 1) H 1 - B 8 0.00206 0.48687 55. BD*( 1) H 2 - B 8 0.00206 0.48686 56. BD*( 1) H 3 - B 8 0.00206 0.48687 57. BD*( 1) H 4 - N 7 0.00812 0.41802 58. BD*( 1) H 5 - N 7 0.00812 0.41803 59. BD*( 1) H 6 - N 7 0.00812 0.41801 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-122|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|HSH16|15- May-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||BH3NH3 Frequency and MOs||0,1|H,-1.4332628999,1.0936311746,-0.0000 367414|H,-1.4332419937,-0.6628861285,-1.0141073458|H,-1.433290034,-0.6 628465869,1.0141044731|H,0.9052585557,-1.0280144752,-0.0000017924|H,0. 9052541495,0.3981337755,-0.8233740407|H,0.9052263544,0.3981005994,0.82 33806264|N,0.5397387038,-0.0772658951,-0.0000164959|B,-1.1283403958,-0 .0773585038,-0.0000046835||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2 2469|RMSD=1.742e-009|RMSF=6.050e-005|Dipole=2.1894506,0.0000756,0.0000 371|Quadrupole=-0.2643344,0.1321594,0.132175,0.0000847,-0.0000444,-0.0 000595|PG=C01 [X(B1H6N1)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 17:00:36 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\hsh16\Desktop\2nd Year InorgComp Lab\NH3BH3\HSH_NH3BH3_freq.chk" ------------------------ BH3NH3 Frequency and MOs ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.4332628999,1.0936311746,-0.0000367414 H,0,-1.4332419937,-0.6628861285,-1.0141073458 H,0,-1.433290034,-0.6628465869,1.0141044731 H,0,0.9052585557,-1.0280144752,-0.0000017924 H,0,0.9052541495,0.3981337755,-0.8233740407 H,0,0.9052263544,0.3981005994,0.8233806264 N,0,0.5397387038,-0.0772658951,-0.0000164959 B,0,-1.1283403958,-0.0773585038,-0.0000046835 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.21 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.21 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.0186 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.0186 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0186 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6681 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 107.8712 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 107.8685 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 111.0263 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 107.8697 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 111.0312 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 111.0287 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 113.8757 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 113.876 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 104.5924 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 113.8743 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 104.5957 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 104.5987 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) -179.9994 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -60.0003 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -59.9975 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 60.0015 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) -179.9982 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.004 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) -179.997 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -59.9967 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.433263 1.093631 -0.000037 2 1 0 -1.433242 -0.662886 -1.014107 3 1 0 -1.433290 -0.662847 1.014104 4 1 0 0.905259 -1.028014 -0.000002 5 1 0 0.905254 0.398134 -0.823374 6 1 0 0.905226 0.398101 0.823381 7 7 0 0.539739 -0.077266 -0.000016 8 5 0 -1.128340 -0.077359 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028224 0.000000 3 H 2.028225 2.028212 0.000000 4 H 3.157541 2.574940 2.574989 0.000000 5 H 2.574930 2.575016 3.157657 1.646767 0.000000 6 H 2.574939 3.157608 2.575004 1.646743 1.646755 7 N 2.294283 2.294337 2.294382 1.018591 1.018589 8 B 1.210039 1.210046 1.210045 2.244832 2.244891 6 7 8 6 H 0.000000 7 N 1.018596 0.000000 8 B 2.244865 1.668079 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 -1.241656 1.044126 0.530170 2 1 0 -1.241740 -0.062892 -1.169301 3 1 0 -1.241801 -0.981170 0.639126 4 1 0 1.096731 -0.847745 -0.430470 5 1 0 1.096822 0.796646 -0.518894 6 1 0 1.096784 0.051016 0.949383 7 7 0 0.731271 -0.000003 -0.000004 8 5 0 -0.936808 0.000008 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681209 17.4992722 17.4992364 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 40.4350525867 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: "\\icnas4.cc.ic.ac.uk\hsh16\Desktop\2nd Year InorgComp Lab\NH3BH3\HSH_NH3BH3_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -83.2246899880 A.U. after 1 cycles NFock= 1 Conv=0.17D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.79D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 4.87D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34681 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78872 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88738 0.95654 0.95655 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44148 1.54900 1.54903 Alpha virt. eigenvalues -- 1.66068 1.76069 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27031 2.29435 Alpha virt. eigenvalues -- 2.44308 2.44313 2.44796 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90644 2.90646 3.04019 3.16342 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40169 3.63708 Alpha virt. eigenvalues -- 4.11336 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67466 -0.94739 -0.54785 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 0.01503 0.01346 2 2S 0.00008 0.00507 0.00792 0.01441 0.01290 3 3PX -0.00002 0.00009 0.00083 0.00044 0.00040 4 3PY -0.00001 -0.00026 -0.00120 -0.00002 -0.00057 5 3PZ -0.00001 -0.00013 -0.00061 -0.00069 0.00047 6 2 H 1S 0.00004 -0.00063 0.00783 0.00414 -0.01976 7 2S 0.00008 0.00507 0.00792 0.00397 -0.01893 8 3PX -0.00002 0.00009 0.00083 0.00012 -0.00058 9 3PY 0.00000 0.00002 0.00007 0.00089 0.00016 10 3PZ 0.00001 0.00030 0.00134 0.00004 -0.00045 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01918 0.00629 12 2S 0.00008 0.00507 0.00792 -0.01838 0.00603 13 3PX -0.00002 0.00009 0.00083 -0.00056 0.00019 14 3PY 0.00001 0.00025 0.00112 -0.00020 0.00059 15 3PZ -0.00001 -0.00016 -0.00073 0.00047 0.00065 16 4 H 1S 0.00022 0.00012 0.13831 -0.20414 -0.18280 17 2S -0.00040 0.00134 0.01201 -0.11516 -0.10312 18 3PX 0.00003 -0.00023 -0.00528 0.00487 0.00436 19 3PY -0.00007 0.00012 0.01646 -0.00254 -0.00967 20 3PZ -0.00004 0.00006 0.00836 -0.01040 0.00526 21 5 H 1S 0.00022 0.00012 0.13831 0.26039 -0.08539 22 2S -0.00040 0.00134 0.01201 0.14688 -0.04817 23 3PX 0.00003 -0.00023 -0.00528 -0.00622 0.00204 24 3PY 0.00007 -0.00011 -0.01547 -0.00538 0.00876 25 3PZ -0.00004 0.00007 0.01008 0.00803 0.00810 26 6 H 1S 0.00022 0.00012 0.13831 -0.05623 0.26820 27 2S -0.00040 0.00134 0.01201 -0.03172 0.15130 28 3PX 0.00003 -0.00023 -0.00528 0.00134 -0.00640 29 3PY 0.00000 -0.00001 -0.00099 0.01200 0.00200 30 3PZ 0.00008 -0.00013 -0.01844 0.00128 -0.00928 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00085 0.00036 0.06394 0.00005 0.00002 34 2PY 0.00000 0.00000 -0.00001 0.47815 0.12741 35 2PZ 0.00000 0.00000 0.00000 -0.12741 0.47815 36 3S 0.00450 0.00152 0.43480 0.00000 -0.00001 37 3PX -0.00033 -0.00170 0.02085 0.00003 0.00001 38 3PY 0.00000 0.00000 0.00000 0.24457 0.06517 39 3PZ 0.00000 0.00000 0.00000 -0.06517 0.24457 40 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 41 4YY -0.00828 -0.00020 -0.00880 0.00123 -0.01237 42 4ZZ -0.00828 -0.00020 -0.00880 -0.00123 0.01237 43 4XY 0.00000 0.00000 0.00000 0.01880 0.00501 44 4XZ 0.00000 0.00000 0.00000 -0.00501 0.01880 45 4YZ 0.00000 0.00000 0.00000 -0.01428 -0.00142 46 8 B 1S -0.00001 0.99298 -0.02703 0.00001 0.00000 47 2S -0.00017 0.05630 0.03784 -0.00002 -0.00001 48 2PX 0.00021 0.00146 0.04152 -0.00001 0.00000 49 2PY 0.00000 0.00000 0.00000 0.04581 0.01221 50 2PZ 0.00000 0.00000 0.00000 -0.01221 0.04582 51 3S -0.00073 -0.02600 -0.01980 -0.00001 0.00000 52 3PX -0.00024 -0.00134 -0.00934 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00175 -0.00047 54 3PZ 0.00000 0.00000 0.00000 0.00047 -0.00175 55 4XX 0.00046 -0.00924 0.01344 0.00000 0.00000 56 4YY 0.00000 -0.00921 -0.00343 -0.00008 0.00078 57 4ZZ 0.00000 -0.00921 -0.00343 0.00008 -0.00078 58 4XY 0.00000 0.00000 0.00000 0.00705 0.00188 59 4XZ 0.00000 0.00000 0.00000 -0.00188 0.00705 60 4YZ 0.00000 0.00000 0.00000 0.00090 0.00009 6 7 8 9 10 O O O O V Eigenvalues -- -0.50376 -0.34681 -0.26699 -0.26699 0.02812 1 1 H 1S -0.10020 0.13722 0.24049 0.12680 0.01759 2 2S -0.07596 0.14666 0.28140 0.14837 -0.10499 3 3PX -0.00295 -0.00065 0.00438 0.00231 -0.00460 4 3PY 0.00652 -0.00534 -0.00326 -0.00449 -0.00149 5 3PZ 0.00331 -0.00271 -0.00449 0.00310 -0.00076 6 2 H 1S -0.10019 0.13724 -0.01042 -0.27167 0.01760 7 2S -0.07595 0.14668 -0.01218 -0.31788 -0.10498 8 3PX -0.00295 -0.00065 -0.00019 -0.00495 -0.00460 9 3PY -0.00039 0.00032 0.00540 -0.00051 0.00009 10 3PZ -0.00731 0.00598 -0.00050 -0.00556 0.00167 11 3 H 1S -0.10019 0.13726 -0.23005 0.14486 0.01760 12 2S -0.07595 0.14670 -0.26917 0.16950 -0.10497 13 3PX -0.00295 -0.00065 -0.00419 0.00264 -0.00460 14 3PY -0.00613 0.00502 -0.00238 0.00500 0.00140 15 3PZ 0.00399 -0.00327 0.00500 0.00222 -0.00091 16 4 H 1S 0.06602 0.04111 0.05860 0.03090 -0.06482 17 2S 0.03296 0.06123 0.06167 0.03252 -0.84306 18 3PX 0.00819 0.00995 0.00200 0.00105 -0.00241 19 3PY 0.00546 0.00262 0.00050 0.00115 0.01061 20 3PZ 0.00277 0.00133 0.00116 -0.00113 0.00539 21 5 H 1S 0.06599 0.04112 -0.05606 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0.00000 0.00000 47 2S -0.00010 -0.00010 0.00000 0.00000 0.00000 48 2PX -0.00009 -0.00009 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 0.12481 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.28477 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 0.00550 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 0.52247 2 2S 0.58890 3 3PX 0.00090 4 3PY 0.00311 5 3PZ 0.00160 6 2 H 1S 0.52246 7 2S 0.58890 8 3PX 0.00090 9 3PY 0.00108 10 3PZ 0.00363 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00090 14 3PY 0.00287 15 3PZ 0.00184 16 4 H 1S 0.50803 17 2S 0.16572 18 3PX 0.00657 19 3PY 0.01138 20 3PZ 0.00602 21 5 H 1S 0.50803 22 2S 0.16571 23 3PX 0.00657 24 3PY 0.01053 25 3PZ 0.00687 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.00657 29 3PY 0.00419 30 3PZ 0.01321 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.92304 34 2PY 0.80878 35 2PZ 0.80878 36 3S 0.84749 37 3PX 0.57288 38 3PY 0.43256 39 3PZ 0.43256 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 0.51485 48 2PX 0.31528 49 2PY 0.60233 50 2PZ 0.60232 51 3S 0.33513 52 3PX 0.04273 53 3PY 0.25532 54 3PZ 0.25532 55 4XX 0.00903 56 4YY 0.01262 57 4ZZ 0.01262 58 4XY 0.00280 59 4XZ 0.00280 60 4YZ 0.00958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766737 -0.020038 -0.020037 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766732 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020037 -0.020039 0.766707 -0.001438 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001438 0.418969 -0.021356 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021356 0.418957 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418967 7 N -0.027552 -0.027546 -0.027542 0.338485 0.338489 0.338487 8 B 0.417339 0.417338 0.417345 -0.017537 -0.017533 -0.017534 7 8 1 H -0.027552 0.417339 2 H -0.027546 0.417338 3 H -0.027542 0.417345 4 H 0.338485 -0.017537 5 H 0.338489 -0.017533 6 H 0.338487 -0.017534 7 N 6.475929 0.182847 8 B 0.182847 3.582063 Mulliken charges: 1 1 H -0.116972 2 H -0.116970 3 H -0.116955 4 H 0.302273 5 H 0.302277 6 H 0.302273 7 N -0.591597 8 B 0.035671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315226 8 B -0.315226 APT charges: 1 1 H -0.235409 2 H -0.235405 3 H -0.235386 4 H 0.180592 5 H 0.180601 6 H 0.180588 7 N -0.363363 8 B 0.527781 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178418 8 B -0.178418 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5650 Y= -0.0002 Z= 0.0000 Tot= 5.5650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5750 ZZ= -15.5751 XY= 0.0002 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= 0.0002 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3932 YYY= -0.2560 ZZZ= 1.5713 XYY= 8.1087 XXY= 0.0001 XXZ= 0.0001 XZZ= 8.1087 YZZ= 0.2553 YYZ= -1.5712 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7226 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= 0.0005 XXXZ= 0.0000 YYYX= -0.1255 YYYZ= 0.0000 ZZZX= 0.7741 ZZZY= -0.0001 XXYY= -23.5234 XXZZ= -23.5235 YYZZ= -11.4321 XXYZ= -0.0002 YYXZ= -0.7741 ZZXY= 0.1259 N-N= 4.043505258672D+01 E-N=-2.729567011435D+02 KE= 8.236643170268D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413426 21.956808 2 O -6.674656 10.799454 3 O -0.947391 1.854142 4 O -0.547847 1.347947 5 O -0.547840 1.347945 6 O -0.503765 1.216525 7 O -0.346814 1.213985 8 O -0.266993 0.723205 9 O -0.266991 0.723204 10 V 0.028120 1.063492 11 V 0.105807 1.056144 12 V 0.105809 1.056136 13 V 0.185673 1.078846 14 V 0.220632 0.666556 15 V 0.220635 0.666551 16 V 0.249554 1.207402 17 V 0.455003 1.389707 18 V 0.455006 1.389697 19 V 0.478555 1.641479 20 V 0.652923 1.724200 21 V 0.652943 1.724207 22 V 0.668621 2.061034 23 V 0.788719 2.228130 24 V 0.801339 2.818008 25 V 0.801342 2.818020 26 V 0.887382 2.302820 27 V 0.956543 2.076315 28 V 0.956550 2.076324 29 V 0.999412 2.325126 30 V 1.184967 2.115816 31 V 1.184987 2.115838 32 V 1.441475 2.589182 33 V 1.548999 2.505677 34 V 1.549033 2.505707 35 V 1.660684 2.851498 36 V 1.760685 2.729947 37 V 1.760689 2.729948 38 V 2.005154 2.906549 39 V 2.086574 2.772310 40 V 2.180931 3.442007 41 V 2.180935 3.442019 42 V 2.270293 3.109389 43 V 2.270313 3.109423 44 V 2.294354 3.614707 45 V 2.443082 3.301687 46 V 2.443129 3.301761 47 V 2.447962 3.174331 48 V 2.691507 3.490037 49 V 2.691515 3.490052 50 V 2.724459 3.721882 51 V 2.906440 3.974075 52 V 2.906456 3.974091 53 V 3.040189 4.391524 54 V 3.163421 5.630386 55 V 3.218756 4.592803 56 V 3.218769 4.592790 57 V 3.401671 5.212814 58 V 3.401689 5.212787 59 V 3.637076 7.738839 60 V 4.113358 9.217289 Total kinetic energy from orbitals= 8.236643170268D+01 Exact polarizability: 22.953 0.001 24.111 0.001 0.000 24.110 Approx polarizability: 26.342 0.001 31.244 0.000 0.000 31.244 ******************************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: BH3NH3 Frequency and MOs Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05827 0.04387 2 H 1 S Ryd( 2S) 0.00014 0.80212 3 H 1 px Ryd( 2p) 0.00008 2.33617 4 H 1 py Ryd( 2p) 0.00023 2.78649 5 H 1 pz Ryd( 2p) 0.00007 2.44889 6 H 2 S Val( 1S) 1.05827 0.04387 7 H 2 S Ryd( 2S) 0.00014 0.80212 8 H 2 px Ryd( 2p) 0.00008 2.33619 9 H 2 py Ryd( 2p) 0.00002 2.33326 10 H 2 pz Ryd( 2p) 0.00029 2.90209 11 H 3 S Val( 1S) 1.05827 0.04387 12 H 3 S Ryd( 2S) 0.00014 0.80212 13 H 3 px Ryd( 2p) 0.00008 2.33621 14 H 3 py Ryd( 2p) 0.00021 2.73329 15 H 3 pz Ryd( 2p) 0.00010 2.50204 16 H 4 S Val( 1S) 0.56150 0.09978 17 H 4 S Ryd( 2S) 0.00110 0.55198 18 H 4 px Ryd( 2p) 0.00031 2.37497 19 H 4 py Ryd( 2p) 0.00049 2.78827 20 H 4 pz Ryd( 2p) 0.00029 2.42437 21 H 5 S Val( 1S) 0.56150 0.09978 22 H 5 S Ryd( 2S) 0.00110 0.55197 23 H 5 px Ryd( 2p) 0.00031 2.37501 24 H 5 py Ryd( 2p) 0.00046 2.73095 25 H 5 pz Ryd( 2p) 0.00032 2.48164 26 H 6 S Val( 1S) 0.56150 0.09977 27 H 6 S Ryd( 2S) 0.00110 0.55198 28 H 6 px Ryd( 2p) 0.00031 2.37499 29 H 6 py Ryd( 2p) 0.00022 2.29971 30 H 6 pz Ryd( 2p) 0.00056 2.91289 31 N 7 S Cor( 1S) 1.99973 -14.26087 32 N 7 S Val( 2S) 1.43847 -0.67186 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83676 35 N 7 px Val( 2p) 1.62711 -0.30118 36 N 7 px Ryd( 3p) 0.00337 0.79995 37 N 7 py Val( 2p) 1.44429 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76247 39 N 7 pz Val( 2p) 1.44429 -0.27996 40 N 7 pz Ryd( 3p) 0.00046 0.76246 41 N 7 dxy Ryd( 3d) 0.00111 2.16249 42 N 7 dxz Ryd( 3d) 0.00111 2.16248 43 N 7 dyz Ryd( 3d) 0.00029 2.38735 44 N 7 dx2y2 Ryd( 3d) 0.00010 2.32240 45 N 7 dz2 Ryd( 3d) 0.00023 2.36571 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85100 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80501 49 B 8 S Ryd( 4S) 0.00001 3.57320 50 B 8 px Val( 2p) 0.40525 0.09575 51 B 8 px Ryd( 3p) 0.00133 0.48331 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44952 54 B 8 pz Val( 2p) 0.95392 0.11550 55 B 8 pz Ryd( 3p) 0.00097 0.44953 56 B 8 dxy Ryd( 3d) 0.00008 1.70337 57 B 8 dxz Ryd( 3d) 0.00008 1.70337 58 B 8 dyz Ryd( 3d) 0.00093 1.98434 59 B 8 dx2y2 Ryd( 3d) 0.00130 1.95018 60 B 8 dz2 Ryd( 3d) 0.00105 1.97295 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05879 0.00000 1.05827 0.00052 1.05879 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05878 0.00000 1.05827 0.00052 1.05878 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 0.43631 0.00000 0.56150 0.00219 0.56369 N 7 -0.96208 1.99973 5.95417 0.00819 7.96208 B 8 -0.17048 1.99948 3.16408 0.00692 5.17048 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 8 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 -0.0144 -0.0073 ( 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 0.7276 -0.0062 0.3695 -0.0032 -0.0036 -0.0018 0.0205 -0.0211 -0.0051 2. (1.99085) BD ( 1) H 2 - B 8 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0009 0.0162 ( 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 -0.0438 0.0004 -0.8149 0.0070 0.0002 0.0040 0.0027 -0.0010 0.0297 3. (1.99085) BD ( 1) H 3 - B 8 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0080 0.0136 -0.0088 ( 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 -0.2260 -0.0155 -0.6838 0.0058 0.4454 -0.0038 0.0033 -0.0022 -0.0232 -0.0187 -0.0010 4. (1.99648) BD ( 1) H 4 - N 7 ( 27.86%) 0.5278* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0278 -0.0141 ( 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 -0.3434 -0.0045 0.7276 0.0130 0.3695 0.0066 0.0177 0.0090 -0.0092 0.0051 0.0048 5. (1.99648) BD ( 1) H 5 - N 7 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0261 0.0170 ( 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 0.6838 0.0122 -0.4454 -0.0080 0.0166 -0.0108 -0.0104 -0.0041 -0.0029 6. (1.99648) BD ( 1) H 6 - N 7 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0017 -0.0311 ( 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 0.0438 0.0008 0.8149 0.0146 0.0011 0.0198 0.0012 0.0039 0.0108 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 -0.3930 0.0205 -0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0439 0.0253 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. (0.00014) RY*( 1) H 1 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 0.1385 0.0307 0.0156 11. (0.00001) RY*( 2) H 1 s( 1.93%)p50.92( 98.07%) 12. (0.00001) RY*( 3) H 1 s( 0.11%)p99.99( 99.89%) 13. (0.00001) RY*( 4) H 1 s( 0.03%)p99.99( 99.97%) 14. (0.00014) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.1384 -0.0019 -0.0343 15. (0.00001) RY*( 2) H 2 s( 1.92%)p50.95( 98.08%) 16. (0.00001) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 17. (0.00001) RY*( 4) H 2 s( 0.14%)p99.99( 99.86%) 18. (0.00014) RY*( 1) H 3 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.1385 -0.0288 0.0187 19. (0.00001) RY*( 2) H 3 s( 1.93%)p50.93( 98.07%) 20. (0.00001) RY*( 3) H 3 s( 0.10%)p99.99( 99.90%) 21. (0.00001) RY*( 4) H 3 s( 0.04%)p99.99( 99.96%) 22. (0.00119) RY*( 1) H 4 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.2942 0.0370 0.0188 23. (0.00022) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0007 0.4527 -0.8917 24. (0.00021) RY*( 3) H 4 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.9448 -0.1238 -0.0620 25. (0.00001) RY*( 4) H 4 s( 0.10%)p99.99( 99.90%) 26. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0017 0.9549 0.2942 -0.0348 0.0226 27. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.5457 0.8380 28. (0.00021) RY*( 3) H 5 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.9448 0.1162 -0.0754 29. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 30. (0.00119) RY*( 1) H 6 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 0.2942 -0.0022 -0.0414 31. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0007 0.9986 -0.0536 32. (0.00021) RY*( 3) H 6 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.9448 0.0067 0.1383 33. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 34. (0.00048) RY*( 1) N 7 s( 59.90%)p 0.63( 37.74%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 0.0350 0.6133 0.0000 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0001 -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 0.0003 0.0000 0.0000 0.0002 0.0258 0.0560 -0.0002 -0.0005 -0.9734 0.0075 0.2179 -0.0169 -0.0291 36. (0.00032) RY*( 3) 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 -0.0002 -0.0004 -0.0258 -0.0560 0.0075 0.9734 0.0337 0.1089 0.1887 37. (0.00003) RY*( 4) N 7 s( 38.63%)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%)d71.22( 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 0.0002 0.0133 0.9614 0.0000 -0.0006 0.2436 -0.0001 -0.1253 0.0102 0.0176 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 0.0000 0.0000 0.0006 0.0133 0.9614 0.0002 0.2437 0.0203 0.0626 0.1085 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.82( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 -0.0470 0.9660 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 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%)d15.56( 93.96%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 1.61%)d61.16( 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%)p13.51( 2.45%)d99.99( 97.37%) 54. (0.00206) BD*( 1) H 1 - B 8 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 0.0144 0.0073 ( 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 -0.7276 0.0062 -0.3695 0.0032 0.0036 0.0018 -0.0205 0.0211 0.0051 55. (0.00206) BD*( 1) H 2 - B 8 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 -0.0009 -0.0162 ( 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 0.0438 -0.0004 0.8149 -0.0070 -0.0002 -0.0040 -0.0027 0.0010 -0.0297 56. (0.00206) BD*( 1) H 3 - B 8 ( 46.87%) 0.6847* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0080 -0.0136 0.0088 ( 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 0.6838 -0.0058 -0.4454 0.0038 -0.0033 0.0022 0.0232 0.0187 0.0010 57. (0.00812) BD*( 1) H 4 - N 7 ( 72.14%) 0.8494* H 4 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0049 -0.0278 -0.0141 ( 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 -0.3434 -0.0045 0.7276 0.0130 0.3695 0.0066 0.0177 0.0090 -0.0092 0.0051 0.0048 58. (0.00812) BD*( 1) H 5 - N 7 ( 72.14%) 0.8494* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0261 0.0170 ( 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 0.6838 0.0122 -0.4454 -0.0080 0.0166 -0.0108 -0.0104 -0.0041 -0.0029 59. (0.00812) BD*( 1) H 6 - N 7 ( 72.14%) 0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0049 -0.0017 -0.0311 ( 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 0.0438 0.0008 0.8149 0.0146 0.0011 0.0198 0.0012 0.0039 0.0108 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 0.3930 -0.0205 0.0003 0.9175 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) H 1 - B 8 116.0 286.3 -- -- -- 64.3 108.5 2.0 2. BD ( 1) H 2 - B 8 14.9 11.7 -- -- -- 163.1 190.2 2.0 3. BD ( 1) H 3 - B 8 121.9 72.7 -- -- -- 58.5 250.4 2.0 4. BD ( 1) H 4 - N 7 65.0 113.3 -- -- -- 114.7 295.2 1.7 5. BD ( 1) H 5 - N 7 59.4 245.4 -- -- -- 120.2 63.4 1.7 6. BD ( 1) H 6 - N 7 158.8 187.9 -- -- -- 22.9 7.3 1.7 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 8 / 57. BD*( 1) H 4 - N 7 2.15 0.76 0.036 1. BD ( 1) H 1 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 2. BD ( 1) H 2 - B 8 / 59. BD*( 1) H 6 - N 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 3. BD ( 1) H 3 - B 8 / 58. BD*( 1) H 5 - N 7 2.15 0.76 0.036 3. BD ( 1) H 3 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 4. BD ( 1) H 4 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 5. BD ( 1) H 5 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 6. BD ( 1) H 6 - N 7 / 45. RY*( 2) B 8 0.52 1.22 0.023 6. BD ( 1) H 6 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 7. BD ( 1) N 7 - B 8 / 22. RY*( 1) H 4 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 26. RY*( 1) H 5 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 30. RY*( 1) H 6 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 57. BD*( 1) H 4 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 58. BD*( 1) H 5 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 59. BD*( 1) H 6 - 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 - B 8 1.99085 -0.33981 57(v),60(g) 2. BD ( 1) H 2 - B 8 1.99085 -0.33981 59(v),60(g) 3. BD ( 1) H 3 - B 8 1.99085 -0.33981 58(v),60(g) 4. BD ( 1) H 4 - N 7 1.99648 -0.67478 60(g) 5. BD ( 1) H 5 - N 7 1.99648 -0.67479 60(g) 6. BD ( 1) H 6 - N 7 1.99648 -0.67477 60(g),45(v) 7. BD ( 1) N 7 - B 8 1.99381 -0.59795 57(g),59(g),58(g),22(v) 26(v),30(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58910 60(g) 10. RY*( 1) H 1 0.00014 0.83239 11. RY*( 2) H 1 0.00001 2.30128 12. RY*( 3) H 1 0.00001 2.78850 13. RY*( 4) H 1 0.00001 2.44930 14. RY*( 1) H 2 0.00014 0.83238 15. RY*( 2) H 2 0.00001 2.30132 16. RY*( 3) H 2 0.00001 2.33326 17. RY*( 4) H 2 0.00001 2.90450 18. RY*( 1) H 3 0.00014 0.83239 19. RY*( 2) H 3 0.00001 2.30133 20. RY*( 3) H 3 0.00001 2.73510 21. RY*( 4) H 3 0.00001 2.50264 22. RY*( 1) H 4 0.00119 0.72004 23. RY*( 2) H 4 0.00022 2.29794 24. RY*( 3) H 4 0.00021 2.15132 25. RY*( 4) H 4 0.00001 2.96015 26. RY*( 1) H 5 0.00119 0.72001 27. RY*( 2) H 5 0.00022 2.29793 28. RY*( 3) H 5 0.00021 2.15134 29. RY*( 4) H 5 0.00001 2.96015 30. RY*( 1) H 6 0.00119 0.72002 31. RY*( 2) H 6 0.00022 2.29794 32. RY*( 3) H 6 0.00021 2.15134 33. RY*( 4) H 6 0.00001 2.96014 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 36. RY*( 3) N 7 0.00032 2.28891 37. RY*( 4) N 7 0.00003 0.95483 38. RY*( 5) N 7 0.00000 0.76439 39. RY*( 6) N 7 0.00000 3.82273 40. RY*( 7) N 7 0.00000 0.76440 41. RY*( 8) N 7 0.00000 2.25285 42. RY*( 9) N 7 0.00000 2.28755 43. RY*( 10) N 7 0.00000 2.26472 44. RY*( 1) B 8 0.00100 0.54823 45. RY*( 2) B 8 0.00100 0.54825 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82441 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.63808 50. RY*( 7) B 8 0.00000 1.63807 51. RY*( 8) B 8 0.00000 1.94469 52. RY*( 9) B 8 0.00000 1.86226 53. RY*( 10) B 8 0.00000 1.91824 54. BD*( 1) H 1 - B 8 0.00206 0.48687 55. BD*( 1) H 2 - B 8 0.00206 0.48686 56. BD*( 1) H 3 - B 8 0.00206 0.48687 57. BD*( 1) H 4 - N 7 0.00812 0.41802 58. BD*( 1) H 5 - N 7 0.00812 0.41803 59. BD*( 1) H 6 - N 7 0.00812 0.41801 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 0.0010 0.0014 18.2560 22.7884 41.2425 Low frequencies --- 266.2735 632.3263 639.2585 Diagonal vibrational polarizability: 5.0216980 2.5467791 2.5465240 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.2714 632.3262 639.2584 Red. masses -- 1.0078 4.9949 1.0452 Frc consts -- 0.0421 1.1767 0.2517 IR Inten -- 0.0000 13.9975 3.5538 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.16 -0.32 -0.29 0.03 0.01 0.44 0.07 0.09 2 1 0.00 -0.36 0.02 -0.28 0.00 -0.03 -0.34 0.11 0.07 3 1 0.00 0.20 0.30 -0.29 -0.03 0.02 -0.10 0.10 0.11 4 1 0.00 0.20 -0.40 0.36 0.00 0.00 0.56 0.12 0.13 5 1 0.00 0.24 0.38 0.35 0.00 0.00 -0.13 0.15 0.15 6 1 0.00 -0.45 0.02 0.37 0.00 -0.01 -0.43 0.15 0.12 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.03 -0.03 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.02 -0.02 4 5 6 A A A Frequencies -- 640.1979 1069.1569 1069.5851 Red. masses -- 1.0452 1.3345 1.3347 Frc consts -- 0.2524 0.8988 0.8997 IR Inten -- 3.5488 40.5156 40.5374 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.09 0.12 0.63 0.03 0.02 0.00 0.08 -0.15 2 1 -0.31 -0.11 0.08 -0.31 0.15 0.01 0.55 0.08 -0.04 3 1 0.45 -0.07 0.09 -0.31 0.10 0.11 -0.54 -0.02 -0.09 4 1 -0.17 -0.14 0.16 -0.45 -0.06 -0.03 0.00 -0.06 0.11 5 1 0.57 -0.12 0.13 0.22 -0.09 -0.07 0.39 -0.02 0.09 6 1 -0.40 -0.15 0.13 0.22 -0.11 -0.03 -0.39 -0.06 0.06 7 7 0.00 0.03 -0.03 0.00 0.09 0.05 0.00 0.05 -0.09 8 5 0.00 0.02 -0.02 0.00 -0.12 -0.06 0.00 -0.06 0.12 7 8 9 A A A Frequencies -- 1196.7343 1203.5998 1203.9202 Red. masses -- 1.1452 1.0607 1.0610 Frc consts -- 0.9663 0.9054 0.9061 IR Inten -- 108.7893 3.4776 3.6421 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 0.17 0.07 0.11 -0.27 0.64 -0.24 -0.24 0.21 2 1 0.54 -0.03 -0.17 0.17 -0.60 -0.05 0.24 0.45 -0.14 3 1 0.55 -0.16 0.07 -0.28 0.16 0.01 0.06 0.39 0.64 4 1 -0.02 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 -0.01 5 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 6 1 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.00 7 7 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 0.06 -0.05 0.00 -0.05 -0.06 10 11 12 A A A Frequencies -- 1329.7459 1676.3893 1676.4421 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2286 1.7478 1.7478 IR Inten -- 113.6961 27.5589 27.5348 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 3 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 4 1 0.53 0.19 0.10 -0.10 -0.36 0.60 -0.27 -0.01 -0.29 5 1 0.53 -0.18 0.12 -0.18 0.39 0.43 0.22 0.17 0.47 6 1 0.53 -0.01 -0.21 0.28 -0.14 -0.14 0.05 0.73 -0.07 7 7 -0.11 0.00 0.00 0.00 0.01 -0.06 0.00 -0.06 -0.01 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.3727 2530.3867 2530.4080 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2162 4.2162 IR Inten -- 67.2381 231.3607 231.3135 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 -0.50 -0.25 -0.20 0.65 0.34 -0.07 0.24 0.11 2 1 0.15 0.03 0.56 0.04 -0.01 0.14 0.21 0.04 0.77 3 1 0.15 0.47 -0.30 0.16 0.50 -0.34 -0.14 -0.43 0.26 4 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.04 0.00 0.00 0.00 -0.10 -0.01 0.00 0.01 -0.10 16 17 18 A A A Frequencies -- 3462.6397 3579.4603 3579.5579 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2440 8.2446 IR Inten -- 2.5112 27.9260 27.9302 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 -0.18 0.49 0.25 -0.22 0.52 0.25 -0.18 0.44 0.24 5 1 -0.18 -0.46 0.30 -0.05 -0.13 0.06 0.28 0.63 -0.41 6 1 -0.18 -0.03 -0.55 0.27 0.03 0.72 -0.09 -0.03 -0.25 7 7 0.04 0.00 0.00 0.00 -0.03 -0.07 0.00 -0.07 0.03 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56496 103.13236 103.13257 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52591 0.83983 0.83983 Rotational constants (GHZ): 73.46812 17.49927 17.49924 Zero-point vibrational energy 183964.4 (Joules/Mol) 43.96856 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.10 909.78 919.75 921.10 1538.28 (Kelvin) 1538.89 1721.83 1731.71 1732.17 1913.21 2411.95 2412.02 3554.31 3640.66 3640.69 4981.96 5150.04 5150.18 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073908 Thermal correction to Enthalpy= 0.074852 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150782 Sum of electronic and thermal Enthalpies= -83.149838 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.378 12.004 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.600 6.042 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.378635D-21 -21.421779 -49.325468 Total V=0 0.641739D+11 10.807358 24.884862 Vib (Bot) 0.961785D-32 -32.016922 -73.721687 Vib (Bot) 1 0.727178D+00 -0.138359 -0.318584 Vib (V=0) 0.163010D+01 0.212215 0.488644 Vib (V=0) 1 0.138249D+01 0.140662 0.323886 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578628D+04 3.762400 8.663246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000038459 -0.000115164 0.000004271 2 1 0.000046157 0.000056142 0.000104572 3 1 0.000042637 0.000057233 -0.000096747 4 1 -0.000049798 0.000094186 -0.000009639 5 1 -0.000046988 -0.000044981 0.000079153 6 1 -0.000062952 -0.000046422 -0.000084852 7 7 0.000067768 -0.000009071 0.000025811 8 5 -0.000035283 0.000008076 -0.000022569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115164 RMS 0.000060501 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127905 RMS 0.000056968 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.03561 0.03565 0.04218 0.04219 Eigenvalues --- 0.08078 0.09026 0.09039 0.10267 0.15511 Eigenvalues --- 0.15519 0.19049 0.22152 0.22154 0.23088 Eigenvalues --- 0.44916 0.44917 0.44982 Angle between quadratic step and forces= 57.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042205 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R2 2.28666 -0.00013 0.00000 -0.00055 -0.00055 2.28611 R3 2.28665 -0.00012 0.00000 -0.00049 -0.00049 2.28617 R4 1.92486 -0.00011 0.00000 -0.00025 -0.00025 1.92461 R5 1.92485 -0.00010 0.00000 -0.00023 -0.00023 1.92462 R6 1.92487 -0.00011 0.00000 -0.00027 -0.00027 1.92460 R7 3.15221 -0.00009 0.00000 -0.00058 -0.00058 3.15163 A1 1.88271 0.00001 0.00000 0.00009 0.00009 1.88280 A2 1.88266 0.00002 0.00000 0.00023 0.00023 1.88289 A3 1.93777 -0.00001 0.00000 -0.00009 -0.00009 1.93769 A4 1.88268 0.00002 0.00000 0.00014 0.00014 1.88283 A5 1.93786 -0.00001 0.00000 -0.00012 -0.00012 1.93774 A6 1.93782 -0.00002 0.00000 -0.00024 -0.00024 1.93758 A7 1.98751 0.00002 0.00000 0.00012 0.00012 1.98762 A8 1.98751 0.00001 0.00000 -0.00007 -0.00007 1.98744 A9 1.82548 -0.00001 0.00000 0.00002 0.00002 1.82550 A10 1.98748 0.00001 0.00000 0.00000 0.00000 1.98748 A11 1.82554 -0.00002 0.00000 0.00002 0.00002 1.82556 A12 1.82559 -0.00002 0.00000 -0.00011 -0.00011 1.82549 D1 -3.14158 0.00000 0.00000 0.00054 0.00054 -3.14104 D2 -1.04720 0.00001 0.00000 0.00069 0.00069 -1.04651 D3 1.04720 0.00000 0.00000 0.00066 0.00066 1.04785 D4 -1.04715 0.00000 0.00000 0.00052 0.00052 -1.04664 D5 1.04722 0.00000 0.00000 0.00067 0.00067 1.04789 D6 -3.14156 0.00000 0.00000 0.00063 0.00063 -3.14093 D7 1.04727 0.00000 0.00000 0.00046 0.00046 1.04773 D8 -3.14154 0.00000 0.00000 0.00061 0.00061 -3.14093 D9 -1.04714 0.00000 0.00000 0.00058 0.00058 -1.04656 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-1.750920D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.21 -DE/DX = -0.0001 ! ! R2 R(2,8) 1.21 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.21 -DE/DX = -0.0001 ! ! R4 R(4,7) 1.0186 -DE/DX = -0.0001 ! ! R5 R(5,7) 1.0186 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.0186 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 107.8712 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8685 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0263 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8697 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0312 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0287 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8757 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.876 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5924 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8743 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.5957 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5987 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9994 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0003 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9975 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0015 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9982 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.004 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.997 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HSH16|15- May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||BH3NH3 Frequency and MOs||0,1|H,-1.4332628999,1.09363117 46,-0.0000367414|H,-1.4332419937,-0.6628861285,-1.0141073458|H,-1.4332 90034,-0.6628465869,1.0141044731|H,0.9052585557,-1.0280144752,-0.00000 17924|H,0.9052541495,0.3981337755,-0.8233740407|H,0.9052263544,0.39810 05994,0.8233806264|N,0.5397387038,-0.0772658951,-0.0000164959|B,-1.128 3403958,-0.0773585038,-0.0000046835||Version=EM64W-G09RevD.01|State=1- A|HF=-83.22469|RMSD=1.702e-010|RMSF=6.050e-005|ZeroPoint=0.0700684|The rmal=0.0739078|Dipole=2.1894506,0.0000756,0.0000371|DipoleDeriv=-0.196 4489,-0.0138899,-0.0000049,0.0880177,-0.4051559,0.0000382,-0.0000014,0 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003566,0.39528970,0.00000595,0.00000026,-0.03640977,-0.02857070,-0.068 33407,-0.15473954,0.02852424,0.06831035,-0.15474315,-0.00000313,0.0000 0503,0.00072697,0.02014262,-0.00053906,0.00165976,-0.02012002,0.000536 16,0.00165645,-0.00004844,0.00000361,-0.05336299,0.00006948,0.00001771 ,0.39521226||-0.00003846,0.00011516,-0.00000427,-0.00004616,-0.0000561 4,-0.00010457,-0.00004264,-0.00005723,0.00009675,0.00004980,-0.0000941 9,0.00000964,0.00004699,0.00004498,-0.00007915,0.00006295,0.00004642,0 .00008485,-0.00006777,0.00000907,-0.00002581,0.00003528,-0.00000808,0. 00002257|||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 17:00:53 2018.