Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3464. 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 06-Mar-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 4\acc_nh3bh3_OP T_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.38433 0.70659 0. H 1.38411 -0.86069 -0.90492 H 1.38405 -0.86073 0.90486 B 1.77945 -0.33835 0. N 3.35945 -0.33835 0. H 3.69278 0.13259 0.81677 H 3.69278 -1.28115 -0.00054 H 3.71376 0.12173 -0.76786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1171 estimate D2E/DX2 ! ! R2 R(2,4) 1.1171 estimate D2E/DX2 ! ! R3 R(3,4) 1.1171 estimate D2E/DX2 ! ! R4 R(4,5) 1.58 estimate D2E/DX2 ! ! R5 R(5,6) 1.0 estimate D2E/DX2 ! ! R6 R(5,7) 1.0 estimate D2E/DX2 ! ! R7 R(5,8) 0.9627 estimate D2E/DX2 ! ! A1 A(1,4,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,4,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,4,5) 110.7128 estimate D2E/DX2 ! ! A4 A(2,4,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,4,5) 110.7248 estimate D2E/DX2 ! ! A6 A(3,4,5) 110.7282 estimate D2E/DX2 ! ! A7 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(4,5,8) 111.5943 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4713 estimate D2E/DX2 ! ! A11 A(6,5,8) 107.6809 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.1146 estimate D2E/DX2 ! ! D1 D(1,4,5,6) 60.0329 estimate D2E/DX2 ! ! D2 D(1,4,5,7) -179.9671 estimate D2E/DX2 ! ! D3 D(1,4,5,8) -59.0711 estimate D2E/DX2 ! ! D4 D(2,4,5,6) -179.9726 estimate D2E/DX2 ! ! D5 D(2,4,5,7) -59.9726 estimate D2E/DX2 ! ! D6 D(2,4,5,8) 60.9234 estimate D2E/DX2 ! ! D7 D(3,4,5,6) -59.9654 estimate D2E/DX2 ! ! D8 D(3,4,5,7) 60.0346 estimate D2E/DX2 ! ! D9 D(3,4,5,8) -179.0694 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 1.384335 0.706585 0.000000 2 1 0 1.384113 -0.860688 -0.904922 3 1 0 1.384054 -0.860733 0.904863 4 5 0 1.779449 -0.338346 0.000000 5 7 0 3.359449 -0.338346 0.000000 6 1 0 3.692782 0.132590 0.816767 7 1 0 3.692782 -1.281155 -0.000542 8 1 0 3.713759 0.121734 -0.767859 --------------------------------------------------------------------- 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 B 1.117137 1.117146 1.117140 0.000000 5 N 2.234492 2.234654 2.234693 1.580000 0.000000 6 H 2.515056 3.046435 2.514891 2.133010 1.000000 7 H 3.046316 2.514886 2.515301 2.133010 1.000000 8 H 2.521482 2.532033 3.031628 2.131393 0.962713 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 1.584802 1.599160 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 -1.263951 0.969065 -0.391912 2 1 0 -1.266336 -0.823349 -0.641863 3 1 0 -1.261422 -0.143597 1.035407 4 5 0 -0.868623 0.000319 -0.000450 5 7 0 0.711371 -0.001009 -0.004596 6 1 0 1.046850 0.741956 0.574590 7 1 0 1.044896 -0.875263 0.348167 8 1 0 1.063475 0.136658 -0.889970 --------------------------------------------------------------------- Rotational constants (GHZ): 85.6574596 19.0930136 19.0266740 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 42.4275996264 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= 6.14D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2036447637 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0040 ********************************************************************** 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 -- -14.41070 -6.63272 -0.96885 -0.56907 -0.56333 Alpha occ. eigenvalues -- -0.51732 -0.36711 -0.25999 -0.25955 Alpha virt. eigenvalues -- 0.03507 0.10862 0.11731 0.21808 0.24494 Alpha virt. eigenvalues -- 0.24531 0.29049 0.45079 0.45116 0.48254 Alpha virt. eigenvalues -- 0.65819 0.66158 0.66624 0.80563 0.81064 Alpha virt. eigenvalues -- 0.83418 0.89887 0.97851 0.97931 1.12924 Alpha virt. eigenvalues -- 1.18588 1.19182 1.46282 1.54862 1.55230 Alpha virt. eigenvalues -- 1.71785 1.94974 1.95087 2.01662 2.12617 Alpha virt. eigenvalues -- 2.19958 2.24561 2.29260 2.29618 2.33502 Alpha virt. eigenvalues -- 2.47615 2.48608 2.68174 2.74165 2.87328 Alpha virt. eigenvalues -- 2.87687 2.97282 2.99914 3.21157 3.29532 Alpha virt. eigenvalues -- 3.34272 3.38284 3.49777 3.51876 3.62158 Alpha virt. eigenvalues -- 4.16531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.736599 -0.019142 -0.019922 0.426811 -0.026382 -0.002024 2 H -0.019142 0.736048 -0.020053 0.427087 -0.026257 0.004214 3 H -0.019922 -0.020053 0.736967 0.427255 -0.025701 -0.002510 4 B 0.426811 0.427087 0.427255 3.634372 0.217966 -0.023550 5 N -0.026382 -0.026257 -0.025701 0.217966 6.356171 0.349996 6 H -0.002024 0.004214 -0.002510 -0.023550 0.349996 0.414199 7 H 0.004194 -0.002100 -0.002342 -0.023489 0.350133 -0.020943 8 H -0.001962 -0.002021 0.004221 -0.021578 0.356114 -0.023334 7 8 1 H 0.004194 -0.001962 2 H -0.002100 -0.002021 3 H -0.002342 0.004221 4 B -0.023489 -0.021578 5 N 0.350133 0.356114 6 H -0.020943 -0.023334 7 H 0.411631 -0.022232 8 H -0.022232 0.409117 Mulliken charges: 1 1 H -0.098173 2 H -0.097776 3 H -0.097914 4 B -0.064874 5 N -0.552039 6 H 0.303952 7 H 0.305149 8 H 0.301674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.358737 5 N 0.358737 Electronic spatial extent (au): = 110.2473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6518 Y= 0.0024 Z= 0.0355 Tot= 5.6519 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8808 YY= -15.0160 ZZ= -15.1773 XY= 0.0165 XZ= -0.0038 YZ= -0.0081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5228 YY= 0.3420 ZZ= 0.1807 XY= 0.0165 XZ= -0.0038 YZ= -0.0081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.8174 YYY= -0.6206 ZZZ= -1.2498 XYY= 7.5402 XXY= 0.0329 XXZ= -0.0468 XZZ= 7.3813 YZZ= 0.5985 YYZ= 1.3537 XYZ= -0.0102 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -98.1611 YYYY= -30.0991 ZZZZ= -30.0550 XXXY= 0.0585 XXXZ= -0.1833 YYYX= -0.3109 YYYZ= -0.0197 ZZZX= -0.6481 ZZZY= 0.0021 XXYY= -21.2767 XXZZ= -21.3294 YYZZ= -9.9870 XXYZ= -0.0204 YYXZ= 0.6930 ZZXY= 0.3232 N-N= 4.242759962635D+01 E-N=-2.772599696690D+02 KE= 8.286979750206D+01 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 -0.008622511 0.052209994 0.000051635 2 1 -0.008615343 -0.026117507 -0.045174947 3 1 -0.008283378 -0.026103291 0.045158791 4 5 0.006449911 0.000689828 -0.001212528 5 7 -0.016798781 -0.017241130 0.032054244 6 1 0.007312989 0.005166204 0.014372386 7 1 0.008124466 -0.014202483 0.001016004 8 1 0.020432648 0.025598385 -0.046265584 ------------------------------------------------------------------- Cartesian Forces: Max 0.052209994 RMS 0.023984290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056654717 RMS 0.021464912 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 --- 0.00230 0.05482 0.05483 0.05484 0.05682 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25250 0.31855 0.31856 0.31856 Eigenvalues --- 0.47688 0.47688 0.54894 RFO step: Lambda=-3.44438702D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.05992883 RMS(Int)= 0.00235791 Iteration 2 RMS(Cart)= 0.00278092 RMS(Int)= 0.00067231 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00067227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05189 0.00000 0.13938 0.13938 2.25047 R2 2.11110 0.05185 0.00000 0.13930 0.13930 2.25040 R3 2.11109 0.05172 0.00000 0.13893 0.13893 2.25002 R4 2.98577 0.01907 0.00000 0.06303 0.06303 3.04879 R5 1.88973 0.01661 0.00000 0.03080 0.03080 1.92053 R6 1.88973 0.01610 0.00000 0.02985 0.02985 1.91958 R7 1.81926 0.05665 0.00000 0.09209 0.09209 1.91136 A1 1.88829 0.01098 0.00000 0.05405 0.05264 1.94093 A2 1.88831 0.01113 0.00000 0.05408 0.05254 1.94085 A3 1.93230 -0.01040 0.00000 -0.05058 -0.05195 1.88035 A4 1.88832 0.01113 0.00000 0.05398 0.05243 1.94076 A5 1.93251 -0.01042 0.00000 -0.05071 -0.05209 1.88043 A6 1.93257 -0.01099 0.00000 -0.05384 -0.05528 1.87729 A7 1.91063 0.00217 0.00000 0.01149 0.01146 1.92209 A8 1.91063 0.00317 0.00000 0.01334 0.01333 1.92396 A9 1.94769 -0.00131 0.00000 -0.00515 -0.00514 1.94255 A10 1.91063 -0.00324 0.00000 -0.01831 -0.01835 1.89228 A11 1.87939 0.00044 0.00000 0.00627 0.00626 1.88565 A12 1.90441 -0.00138 0.00000 -0.00834 -0.00832 1.89609 D1 1.04777 0.00054 0.00000 0.00550 0.00553 1.05330 D2 -3.14102 -0.00016 0.00000 -0.00171 -0.00166 3.14051 D3 -1.03099 -0.00060 0.00000 -0.00655 -0.00652 -1.03751 D4 -3.14111 0.00068 0.00000 0.00692 0.00687 -3.13424 D5 -1.04672 -0.00002 0.00000 -0.00029 -0.00032 -1.04704 D6 1.06331 -0.00047 0.00000 -0.00513 -0.00518 1.05813 D7 -1.04659 0.00060 0.00000 0.00609 0.00609 -1.04051 D8 1.04780 -0.00010 0.00000 -0.00112 -0.00110 1.04670 D9 -3.12535 -0.00055 0.00000 -0.00596 -0.00597 -3.13132 Item Value Threshold Converged? Maximum Force 0.056655 0.000450 NO RMS Force 0.021465 0.000300 NO Maximum Displacement 0.170105 0.001800 NO RMS Displacement 0.060014 0.001200 NO Predicted change in Energy=-1.872745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.383120 0.796601 0.000149 2 1 0 1.383966 -0.905362 -0.982575 3 1 0 1.380718 -0.905369 0.982413 4 5 0 1.744232 -0.338225 0.000642 5 7 0 3.357573 -0.340608 0.006282 6 1 0 3.705093 0.130375 0.837108 7 1 0 3.707498 -1.294231 0.007892 8 1 0 3.728521 0.138461 -0.803603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.965305 0.000000 3 H 1.965082 1.964990 0.000000 4 B 1.190896 1.190862 1.190659 0.000000 5 N 2.278541 2.278577 2.275905 1.613353 0.000000 6 H 2.556544 3.125960 2.548842 2.182713 1.016301 7 H 3.126399 2.555591 2.552412 2.183669 1.015798 8 H 2.565165 2.572652 3.129156 2.193500 1.011447 6 7 8 6 H 0.000000 7 H 1.648366 0.000000 8 H 1.640899 1.646686 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 -1.257804 1.125397 -0.146410 2 1 0 -1.258994 -0.689338 -0.900836 3 1 0 -1.254279 -0.435290 1.047656 4 5 0 -0.895395 0.000380 -0.000705 5 7 0 0.717957 -0.000270 -0.001525 6 1 0 1.068302 0.574392 0.759980 7 1 0 1.068976 -0.945467 0.121905 8 1 0 1.085073 0.370293 -0.868090 --------------------------------------------------------------------- Rotational constants (GHZ): 76.3400785 18.3051503 18.2947534 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 41.1299754209 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= 7.80D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 4\acc_nh3bh3_OPT_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991857 -0.127359 -0.000057 -0.000194 Ang= -14.63 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2228276515 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0091 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 0.001359151 0.010261880 0.000030712 2 1 0.001343836 -0.005130308 -0.008885979 3 1 0.001349593 -0.005213728 0.009002474 4 5 -0.014040454 0.000339892 -0.000732947 5 7 0.002680646 -0.001204878 0.004351873 6 1 0.002026125 0.000250756 0.001440963 7 1 0.002426510 -0.001479181 -0.000147859 8 1 0.002854593 0.002175567 -0.005059238 ------------------------------------------------------------------- Cartesian Forces: Max 0.014040454 RMS 0.005010295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009990231 RMS 0.004558832 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= -1.92D-02 DEPred=-1.87D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0091D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05449 0.05582 0.06037 0.06056 Eigenvalues --- 0.14849 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.24334 0.31853 0.31855 0.32235 Eigenvalues --- 0.47686 0.47776 0.55751 RFO step: Lambda=-1.20258814D-03 EMin= 2.29999962D-03 Quartic linear search produced a step of 0.33375. Iteration 1 RMS(Cart)= 0.02830635 RMS(Int)= 0.00149633 Iteration 2 RMS(Cart)= 0.00143513 RMS(Int)= 0.00089905 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00089905 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25047 0.00937 0.04652 -0.00376 0.04276 2.29323 R2 2.25040 0.00937 0.04649 -0.00370 0.04279 2.29319 R3 2.25002 0.00949 0.04637 -0.00308 0.04328 2.29330 R4 3.04879 0.00999 0.02104 0.03346 0.05450 3.10329 R5 1.92053 0.00199 0.01028 -0.00412 0.00616 1.92669 R6 1.91958 0.00222 0.00996 -0.00316 0.00681 1.92639 R7 1.91136 0.00613 0.03074 -0.01418 0.01656 1.92792 A1 1.94093 0.00495 0.01757 0.02652 0.04204 1.98297 A2 1.94085 0.00497 0.01754 0.02624 0.04160 1.98245 A3 1.88035 -0.00530 -0.01734 -0.02837 -0.04743 1.83292 A4 1.94076 0.00496 0.01750 0.02626 0.04160 1.98236 A5 1.88043 -0.00526 -0.01738 -0.02793 -0.04703 1.83340 A6 1.87729 -0.00542 -0.01845 -0.02858 -0.04879 1.82850 A7 1.92209 0.00156 0.00383 0.01180 0.01553 1.93762 A8 1.92396 0.00183 0.00445 0.00959 0.01398 1.93795 A9 1.94255 0.00017 -0.00172 0.00238 0.00065 1.94319 A10 1.89228 -0.00163 -0.00613 -0.00722 -0.01349 1.87879 A11 1.88565 -0.00069 0.00209 -0.00428 -0.00224 1.88341 A12 1.89609 -0.00138 -0.00278 -0.01312 -0.01587 1.88021 D1 1.05330 0.00003 0.00185 -0.00458 -0.00272 1.05059 D2 3.14051 0.00015 -0.00055 -0.00001 -0.00048 3.14003 D3 -1.03751 -0.00025 -0.00218 -0.00853 -0.01069 -1.04820 D4 -3.13424 0.00005 0.00229 -0.00432 -0.00209 -3.13633 D5 -1.04704 0.00017 -0.00011 0.00025 0.00015 -1.04688 D6 1.05813 -0.00023 -0.00173 -0.00828 -0.01006 1.04807 D7 -1.04051 0.00004 0.00203 -0.00432 -0.00231 -1.04282 D8 1.04670 0.00017 -0.00037 0.00025 -0.00007 1.04663 D9 -3.13132 -0.00023 -0.00199 -0.00827 -0.01028 3.14158 Item Value Threshold Converged? Maximum Force 0.009990 0.000450 NO RMS Force 0.004559 0.000300 NO Maximum Displacement 0.072506 0.001800 NO RMS Displacement 0.028431 0.001200 NO Predicted change in Energy=-1.351982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.394811 0.834969 0.001565 2 1 0 1.397239 -0.922165 -1.017055 3 1 0 1.390967 -0.925625 1.013594 4 5 0 1.707264 -0.337640 0.000201 5 7 0 3.349424 -0.340478 0.009906 6 1 0 3.711012 0.129697 0.839182 7 1 0 3.713700 -1.292570 0.010936 8 1 0 3.726303 0.135453 -0.810021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.031037 0.000000 3 H 2.030741 2.030661 0.000000 4 B 1.213524 1.213505 1.213563 0.000000 5 N 2.280846 2.281235 2.277134 1.642191 0.000000 6 H 2.561992 3.147312 2.554748 2.222003 1.019563 7 H 3.147024 2.561241 2.556376 2.222114 1.019401 8 H 2.565902 2.566312 3.147262 2.226386 1.020210 6 7 8 6 H 0.000000 7 H 1.645856 0.000000 8 H 1.649284 1.647234 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 -1.236174 0.199070 1.155072 2 1 0 -1.236465 0.899587 -0.751335 3 1 0 -1.230456 -1.101267 -0.404737 4 5 0 -0.921441 0.000273 0.000055 5 7 0 0.720750 0.000556 0.000386 6 1 0 1.086424 -0.732980 0.606781 7 1 0 1.086888 -0.162265 -0.936956 8 1 0 1.091735 0.892597 0.328200 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3304473 17.8926267 17.8889858 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 40.6510440890 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= 8.27D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 4\acc_nh3bh3_OPT_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.722343 -0.691534 -0.000235 -0.000634 Ang= -87.50 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2245451333 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0103 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 0.000294092 -0.001296942 -0.000015893 2 1 0.000319100 0.000662296 0.001101184 3 1 0.000092460 0.000640290 -0.001099519 4 5 -0.006142761 -0.000011937 0.000041917 5 7 0.005914520 0.000004291 -0.000261035 6 1 -0.000039328 -0.000055821 -0.000755135 7 1 -0.000100155 0.000448171 -0.000103475 8 1 -0.000337927 -0.000390348 0.001091957 ------------------------------------------------------------------- Cartesian Forces: Max 0.006142761 RMS 0.001827907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005436832 RMS 0.001151804 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= -1.72D-03 DEPred=-1.35D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 8.4853D-01 4.4645D-01 Trust test= 1.27D+00 RLast= 1.49D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05385 0.05432 0.06528 0.06555 Eigenvalues --- 0.12861 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16020 0.21838 0.31855 0.31855 0.34119 Eigenvalues --- 0.47685 0.47937 0.56389 RFO step: Lambda=-1.37918151D-04 EMin= 2.29995218D-03 Quartic linear search produced a step of 0.02188. Iteration 1 RMS(Cart)= 0.00636417 RMS(Int)= 0.00001625 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29323 -0.00133 0.00094 -0.00268 -0.00175 2.29148 R2 2.29319 -0.00132 0.00094 -0.00267 -0.00173 2.29146 R3 2.29330 -0.00125 0.00095 -0.00245 -0.00150 2.29180 R4 3.10329 0.00544 0.00119 0.02236 0.02355 3.12684 R5 1.92669 -0.00065 0.00013 -0.00106 -0.00093 1.92577 R6 1.92639 -0.00045 0.00015 -0.00065 -0.00050 1.92589 R7 1.92792 -0.00118 0.00036 -0.00123 -0.00086 1.92705 A1 1.98297 -0.00006 0.00092 -0.00037 0.00051 1.98349 A2 1.98245 -0.00015 0.00091 -0.00014 0.00074 1.98319 A3 1.83292 0.00003 -0.00104 -0.00059 -0.00166 1.83126 A4 1.98236 -0.00013 0.00091 -0.00005 0.00082 1.98318 A5 1.83340 -0.00003 -0.00103 -0.00100 -0.00206 1.83134 A6 1.82850 0.00044 -0.00107 0.00228 0.00118 1.82968 A7 1.93762 0.00023 0.00034 0.00152 0.00186 1.93948 A8 1.93795 0.00009 0.00031 0.00142 0.00173 1.93967 A9 1.94319 0.00003 0.00001 -0.00060 -0.00059 1.94261 A10 1.87879 -0.00002 -0.00030 0.00096 0.00065 1.87945 A11 1.88341 -0.00029 -0.00005 -0.00308 -0.00313 1.88028 A12 1.88021 -0.00005 -0.00035 -0.00035 -0.00069 1.87952 D1 1.05059 -0.00009 -0.00006 -0.00256 -0.00262 1.04796 D2 3.14003 0.00009 -0.00001 0.00060 0.00059 3.14062 D3 -1.04820 0.00010 -0.00023 0.00072 0.00048 -1.04771 D4 -3.13633 -0.00016 -0.00005 -0.00372 -0.00376 -3.14010 D5 -1.04688 0.00002 0.00000 -0.00056 -0.00055 -1.04744 D6 1.04807 0.00003 -0.00022 -0.00044 -0.00066 1.04741 D7 -1.04282 -0.00013 -0.00005 -0.00318 -0.00324 -1.04605 D8 1.04663 0.00005 0.00000 -0.00002 -0.00002 1.04661 D9 3.14158 0.00006 -0.00022 0.00009 -0.00013 3.14145 Item Value Threshold Converged? Maximum Force 0.005437 0.000450 NO RMS Force 0.001152 0.000300 NO Maximum Displacement 0.015379 0.001800 NO RMS Displacement 0.006363 0.001200 NO Predicted change in Energy=-6.975261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.390151 0.834299 0.002000 2 1 0 1.392723 -0.921335 -1.016819 3 1 0 1.382828 -0.925824 1.012929 4 5 0 1.700271 -0.337975 0.000766 5 7 0 3.354892 -0.341042 0.010381 6 1 0 3.718230 0.130806 0.837335 7 1 0 3.720599 -1.292301 0.010963 8 1 0 3.731026 0.135014 -0.809248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029840 0.000000 3 H 2.029794 2.029777 0.000000 4 B 1.212601 1.212590 1.212770 0.000000 5 N 2.289476 2.289538 2.288255 1.654652 0.000000 6 H 2.571505 3.154817 2.569320 2.234226 1.019073 7 H 3.154915 2.571567 2.569711 2.234406 1.019135 8 H 2.574260 2.574222 3.155905 2.236919 1.019753 6 7 8 6 H 0.000000 7 H 1.645639 0.000000 8 H 1.646638 1.646233 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 -1.241005 0.356472 1.116246 2 1 0 -1.241012 0.788136 -0.867164 3 1 0 -1.239204 -1.145314 -0.249295 4 5 0 -0.928701 0.000216 0.000025 5 7 0 0.725951 0.000149 0.000084 6 1 0 1.093163 -0.640162 0.702698 7 1 0 1.093438 -0.289757 -0.905203 8 1 0 1.096464 0.928504 0.202006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4197924 17.6825104 17.6814176 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 40.5313011420 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= 8.36D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 4\acc_nh3bh3_OPT_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997610 0.069094 -0.000036 0.000146 Ang= 7.92 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246455712 A.U. after 8 cycles NFock= 8 Conv=0.21D-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 0.000467927 -0.000986413 -0.000006668 2 1 0.000467164 0.000495719 0.000848710 3 1 0.000439317 0.000518339 -0.000890571 4 5 -0.003698067 -0.000011179 0.000009432 5 7 0.003317328 0.000104360 -0.000351879 6 1 -0.000213605 -0.000051769 -0.000226501 7 1 -0.000263054 0.000243635 -0.000017857 8 1 -0.000517010 -0.000312691 0.000635335 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698067 RMS 0.001107617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002323874 RMS 0.000607418 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.00D-04 DEPred=-6.98D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-02 DXNew= 8.4853D-01 7.4992D-02 Trust test= 1.44D+00 RLast= 2.50D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05372 0.05386 0.06537 0.06555 Eigenvalues --- 0.09406 0.15841 0.16000 0.16000 0.16004 Eigenvalues --- 0.16142 0.19619 0.30440 0.31855 0.31869 Eigenvalues --- 0.47632 0.47718 0.55148 RFO step: Lambda=-2.52160035D-05 EMin= 2.30005989D-03 Quartic linear search produced a step of 0.85731. Iteration 1 RMS(Cart)= 0.00441275 RMS(Int)= 0.00001333 Iteration 2 RMS(Cart)= 0.00001007 RMS(Int)= 0.00000786 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29148 -0.00107 -0.00150 -0.00273 -0.00423 2.28725 R2 2.29146 -0.00107 -0.00148 -0.00272 -0.00420 2.28726 R3 2.29180 -0.00111 -0.00128 -0.00311 -0.00439 2.28741 R4 3.12684 0.00232 0.02019 0.00307 0.02325 3.15009 R5 1.92577 -0.00028 -0.00079 -0.00004 -0.00083 1.92494 R6 1.92589 -0.00032 -0.00043 -0.00047 -0.00090 1.92498 R7 1.92705 -0.00085 -0.00074 -0.00098 -0.00172 1.92533 A1 1.98349 0.00022 0.00044 0.00310 0.00351 1.98700 A2 1.98319 0.00020 0.00063 0.00321 0.00383 1.98702 A3 1.83126 -0.00029 -0.00143 -0.00377 -0.00521 1.82605 A4 1.98318 0.00020 0.00070 0.00318 0.00387 1.98705 A5 1.83134 -0.00029 -0.00176 -0.00357 -0.00535 1.82599 A6 1.82968 -0.00019 0.00101 -0.00432 -0.00332 1.82635 A7 1.93948 -0.00008 0.00159 -0.00170 -0.00011 1.93937 A8 1.93967 -0.00012 0.00148 -0.00177 -0.00029 1.93938 A9 1.94261 -0.00025 -0.00050 -0.00305 -0.00355 1.93906 A10 1.87945 0.00015 0.00056 0.00174 0.00230 1.88175 A11 1.88028 0.00014 -0.00268 0.00293 0.00024 1.88052 A12 1.87952 0.00019 -0.00059 0.00224 0.00165 1.88117 D1 1.04796 -0.00003 -0.00225 -0.00239 -0.00464 1.04332 D2 3.14062 0.00003 0.00051 -0.00251 -0.00201 3.13862 D3 -1.04771 0.00002 0.00041 -0.00291 -0.00250 -1.05021 D4 -3.14010 -0.00005 -0.00323 -0.00227 -0.00550 3.13759 D5 -1.04744 0.00001 -0.00047 -0.00239 -0.00286 -1.05030 D6 1.04741 0.00000 -0.00057 -0.00279 -0.00335 1.04406 D7 -1.04605 -0.00004 -0.00277 -0.00230 -0.00508 -1.05113 D8 1.04661 0.00002 -0.00002 -0.00242 -0.00244 1.04416 D9 3.14145 0.00001 -0.00011 -0.00282 -0.00293 3.13852 Item Value Threshold Converged? Maximum Force 0.002324 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.014838 0.001800 NO RMS Displacement 0.004412 0.001200 NO Predicted change in Energy=-3.690458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.389141 0.833555 0.003427 2 1 0 1.391737 -0.919439 -1.017125 3 1 0 1.379273 -0.926792 1.011354 4 5 0 1.692419 -0.338193 0.001073 5 7 0 3.359344 -0.341532 0.010943 6 1 0 3.722412 0.133119 0.835868 7 1 0 3.724454 -1.292508 0.012566 8 1 0 3.731941 0.133434 -0.809797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028428 0.000000 3 H 2.028506 2.028531 0.000000 4 B 1.210362 1.210365 1.210446 0.000000 5 N 2.294032 2.293987 2.294348 1.666957 0.000000 6 H 2.574436 3.158086 2.577695 2.244970 1.018634 7 H 3.158151 2.577017 2.575112 2.244998 1.018658 8 H 2.576861 2.574506 3.158436 2.244903 1.018840 6 7 8 6 H 0.000000 7 H 1.646282 0.000000 8 H 1.645693 1.646101 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 -1.241815 1.167271 -0.095624 2 1 0 -1.241803 -0.666256 -0.963206 3 1 0 -1.242381 -0.500863 1.058571 4 5 0 -0.936291 0.000013 -0.000018 5 7 0 0.730666 -0.000093 0.000105 6 1 0 1.097639 0.543600 0.779427 7 1 0 1.097618 -0.946954 0.080505 8 1 0 1.097534 0.403788 -0.860316 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4822782 17.5094279 17.5088552 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 40.4394311729 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 4\acc_nh3bh3_OPT_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.782415 0.622758 -0.000018 -0.000009 Ang= 77.04 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246875427 A.U. after 8 cycles NFock= 8 Conv=0.21D-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 0.000103837 -0.000230786 -0.000006435 2 1 0.000098674 0.000106319 0.000208557 3 1 0.000131346 0.000139090 -0.000226408 4 5 -0.000358761 -0.000012803 0.000014373 5 7 0.000619855 0.000138221 -0.000170149 6 1 -0.000177218 -0.000075241 0.000045401 7 1 -0.000165649 0.000038180 0.000024889 8 1 -0.000252084 -0.000102980 0.000109774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619855 RMS 0.000197134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290554 RMS 0.000125735 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.20D-05 DEPred=-3.69D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 8.4853D-01 8.7536D-02 Trust test= 1.14D+00 RLast= 2.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05391 0.05417 0.06584 0.06596 Eigenvalues --- 0.08623 0.15253 0.16000 0.16001 0.16005 Eigenvalues --- 0.16062 0.20725 0.28374 0.31855 0.31872 Eigenvalues --- 0.47569 0.47732 0.54765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.71404979D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09487 -0.09487 Iteration 1 RMS(Cart)= 0.00122395 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28725 -0.00025 -0.00040 -0.00067 -0.00107 2.28618 R2 2.28726 -0.00025 -0.00040 -0.00067 -0.00107 2.28618 R3 2.28741 -0.00029 -0.00042 -0.00079 -0.00120 2.28621 R4 3.15009 0.00002 0.00221 -0.00073 0.00147 3.15157 R5 1.92494 -0.00006 -0.00008 -0.00012 -0.00020 1.92474 R6 1.92498 -0.00010 -0.00009 -0.00018 -0.00026 1.92472 R7 1.92533 -0.00023 -0.00016 -0.00037 -0.00053 1.92480 A1 1.98700 0.00005 0.00033 0.00005 0.00038 1.98739 A2 1.98702 0.00006 0.00036 0.00002 0.00039 1.98740 A3 1.82605 -0.00006 -0.00049 0.00004 -0.00045 1.82560 A4 1.98705 0.00005 0.00037 0.00000 0.00036 1.98741 A5 1.82599 -0.00005 -0.00051 0.00010 -0.00041 1.82558 A6 1.82635 -0.00009 -0.00032 -0.00023 -0.00055 1.82580 A7 1.93937 -0.00015 -0.00001 -0.00097 -0.00098 1.93839 A8 1.93938 -0.00013 -0.00003 -0.00097 -0.00100 1.93838 A9 1.93906 -0.00016 -0.00034 -0.00071 -0.00105 1.93801 A10 1.88175 0.00012 0.00022 0.00038 0.00059 1.88234 A11 1.88052 0.00020 0.00002 0.00152 0.00155 1.88207 A12 1.88117 0.00015 0.00016 0.00091 0.00106 1.88223 D1 1.04332 0.00003 -0.00044 0.00319 0.00275 1.04607 D2 3.13862 -0.00001 -0.00019 0.00237 0.00218 3.14079 D3 -1.05021 -0.00001 -0.00024 0.00238 0.00215 -1.04806 D4 3.13759 0.00004 -0.00052 0.00331 0.00279 3.14038 D5 -1.05030 0.00000 -0.00027 0.00249 0.00222 -1.04808 D6 1.04406 0.00000 -0.00032 0.00251 0.00219 1.04625 D7 -1.05113 0.00003 -0.00048 0.00325 0.00277 -1.04836 D8 1.04416 -0.00001 -0.00023 0.00243 0.00219 1.04636 D9 3.13852 -0.00001 -0.00028 0.00244 0.00216 3.14069 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.002370 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.194837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.389502 0.833166 0.002309 2 1 0 1.392099 -0.920194 -1.016229 3 1 0 1.379845 -0.925598 1.011487 4 5 0 1.692150 -0.338162 0.001031 5 7 0 3.359855 -0.341431 0.010888 6 1 0 3.721936 0.131867 0.836895 7 1 0 3.724012 -1.292625 0.011312 8 1 0 3.731323 0.134620 -0.809385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027732 0.000000 3 H 2.027753 2.027760 0.000000 4 B 1.209796 1.209797 1.209808 0.000000 5 N 2.293914 2.293905 2.294099 1.667738 0.000000 6 H 2.574607 3.157379 2.575676 2.244912 1.018528 7 H 3.157373 2.575337 2.574913 2.244898 1.018519 8 H 2.575061 2.574371 3.157386 2.244666 1.018559 6 7 8 6 H 0.000000 7 H 1.646441 0.000000 8 H 1.646309 1.646398 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 -1.241580 1.166766 -0.096360 2 1 0 -1.241583 -0.666761 -0.962315 3 1 0 -1.241872 -0.499942 1.058572 4 5 0 -0.936671 -0.000003 0.000011 5 7 0 0.731067 -0.000031 0.000038 6 1 0 1.097091 0.542231 0.780665 7 1 0 1.097066 -0.947229 0.079040 8 1 0 1.096767 0.405164 -0.859928 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5019367 17.5039960 17.5038753 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 40.4404975275 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= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\acc212\3rd Year Inorganic Gaussian\Day 4\acc_nh3bh3_OPT_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000112 -0.000025 -0.000011 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246889769 A.U. after 6 cycles NFock= 6 Conv=0.89D-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 0.000014255 -0.000008596 -0.000001685 2 1 0.000013285 0.000001835 0.000009759 3 1 0.000023791 0.000009167 -0.000012334 4 5 -0.000011021 -0.000003270 0.000005788 5 7 0.000162172 0.000040223 -0.000033800 6 1 -0.000069713 -0.000017645 0.000009928 7 1 -0.000061802 -0.000001935 0.000003953 8 1 -0.000070966 -0.000019779 0.000018391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162172 RMS 0.000043521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065604 RMS 0.000031236 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 1 2 3 4 5 6 DE= -1.43D-06 DEPred=-1.19D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.12D-03 DXNew= 8.4853D-01 2.4350D-02 Trust test= 1.20D+00 RLast= 8.12D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00224 0.05366 0.05418 0.06593 0.06601 Eigenvalues --- 0.08494 0.13004 0.15998 0.16000 0.16027 Eigenvalues --- 0.16047 0.20763 0.29182 0.31855 0.31862 Eigenvalues --- 0.47423 0.47739 0.54330 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.01788340D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35301 -0.38211 0.02910 Iteration 1 RMS(Cart)= 0.00055119 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28618 -0.00001 -0.00025 0.00014 -0.00011 2.28607 R2 2.28618 -0.00001 -0.00026 0.00014 -0.00011 2.28607 R3 2.28621 -0.00002 -0.00030 0.00015 -0.00015 2.28606 R4 3.15157 -0.00004 -0.00016 0.00011 -0.00004 3.15153 R5 1.92474 -0.00002 -0.00005 -0.00004 -0.00009 1.92465 R6 1.92472 -0.00002 -0.00007 0.00000 -0.00007 1.92465 R7 1.92480 -0.00005 -0.00014 -0.00002 -0.00015 1.92464 A1 1.98739 0.00001 0.00003 0.00007 0.00010 1.98749 A2 1.98740 0.00002 0.00002 0.00007 0.00009 1.98750 A3 1.82560 -0.00001 -0.00001 -0.00007 -0.00008 1.82552 A4 1.98741 0.00002 0.00002 0.00007 0.00008 1.98750 A5 1.82558 -0.00001 0.00001 -0.00008 -0.00007 1.82552 A6 1.82580 -0.00003 -0.00010 -0.00010 -0.00020 1.82560 A7 1.93839 -0.00006 -0.00034 -0.00019 -0.00053 1.93786 A8 1.93838 -0.00006 -0.00034 -0.00018 -0.00052 1.93786 A9 1.93801 -0.00005 -0.00027 -0.00006 -0.00033 1.93768 A10 1.88234 0.00005 0.00014 0.00021 0.00035 1.88269 A11 1.88207 0.00007 0.00054 0.00010 0.00064 1.88271 A12 1.88223 0.00005 0.00033 0.00014 0.00047 1.88270 D1 1.04607 0.00001 0.00110 0.00004 0.00115 1.04722 D2 3.14079 0.00000 0.00083 0.00006 0.00089 -3.14151 D3 -1.04806 0.00000 0.00083 0.00008 0.00091 -1.04715 D4 3.14038 0.00001 0.00115 0.00005 0.00120 3.14158 D5 -1.04808 0.00000 0.00087 0.00007 0.00094 -1.04714 D6 1.04625 0.00000 0.00087 0.00009 0.00096 1.04721 D7 -1.04836 0.00001 0.00112 0.00004 0.00117 -1.04720 D8 1.04636 0.00000 0.00085 0.00006 0.00091 1.04727 D9 3.14069 0.00000 0.00085 0.00008 0.00093 -3.14156 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-1.022744D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,4) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,4) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,5) 1.6677 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0185 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0186 -DE/DX = 0.0 ! ! A1 A(1,4,2) 113.8689 -DE/DX = 0.0 ! ! A2 A(1,4,3) 113.8698 -DE/DX = 0.0 ! ! A3 A(1,4,5) 104.5989 -DE/DX = 0.0 ! ! A4 A(2,4,3) 113.8704 -DE/DX = 0.0 ! ! A5 A(2,4,5) 104.5982 -DE/DX = 0.0 ! ! A6 A(3,4,5) 104.6107 -DE/DX = 0.0 ! ! A7 A(4,5,6) 111.0615 -DE/DX = -0.0001 ! ! A8 A(4,5,7) 111.061 -DE/DX = -0.0001 ! ! A9 A(4,5,8) 111.0398 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.8504 -DE/DX = 0.0001 ! ! A11 A(6,5,8) 107.8347 -DE/DX = 0.0001 ! ! A12 A(7,5,8) 107.8439 -DE/DX = 0.0001 ! ! D1 D(1,4,5,6) 59.9352 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) -180.0459 -DE/DX = 0.0 ! ! D3 D(1,4,5,8) -60.0497 -DE/DX = 0.0 ! ! D4 D(2,4,5,6) 179.9306 -DE/DX = 0.0 ! ! D5 D(2,4,5,7) -60.0505 -DE/DX = 0.0 ! ! D6 D(2,4,5,8) 59.9457 -DE/DX = 0.0 ! ! D7 D(3,4,5,6) -60.0669 -DE/DX = 0.0 ! ! D8 D(3,4,5,7) 59.9519 -DE/DX = 0.0 ! ! D9 D(3,4,5,8) -180.0518 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.389502 0.833166 0.002309 2 1 0 1.392099 -0.920194 -1.016229 3 1 0 1.379845 -0.925598 1.011487 4 5 0 1.692150 -0.338162 0.001031 5 7 0 3.359855 -0.341431 0.010888 6 1 0 3.721936 0.131867 0.836895 7 1 0 3.724012 -1.292625 0.011312 8 1 0 3.731323 0.134620 -0.809385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027732 0.000000 3 H 2.027753 2.027760 0.000000 4 B 1.209796 1.209797 1.209808 0.000000 5 N 2.293914 2.293905 2.294099 1.667738 0.000000 6 H 2.574607 3.157379 2.575676 2.244912 1.018528 7 H 3.157373 2.575337 2.574913 2.244898 1.018519 8 H 2.575061 2.574371 3.157386 2.244666 1.018559 6 7 8 6 H 0.000000 7 H 1.646441 0.000000 8 H 1.646309 1.646398 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 -1.241580 1.166766 -0.096360 2 1 0 -1.241583 -0.666761 -0.962315 3 1 0 -1.241872 -0.499942 1.058572 4 5 0 -0.936671 -0.000003 0.000011 5 7 0 0.731067 -0.000031 0.000038 6 1 0 1.097091 0.542231 0.780665 7 1 0 1.097066 -0.947229 0.079040 8 1 0 1.096767 0.405164 -0.859928 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5019367 17.5039960 17.5038753 ********************************************************************** 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 -6.67455 -0.94747 -0.54786 -0.54782 Alpha occ. eigenvalues -- -0.50387 -0.34687 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02813 0.10580 0.10581 0.18578 0.22069 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45497 0.45498 0.47860 Alpha virt. eigenvalues -- 0.65292 0.65296 0.66866 0.78893 0.80134 Alpha virt. eigenvalues -- 0.80136 0.88731 0.95663 0.95664 0.99965 Alpha virt. eigenvalues -- 1.18498 1.18502 1.44159 1.54895 1.54901 Alpha virt. eigenvalues -- 1.66090 1.76103 1.76106 2.00535 2.08661 Alpha virt. eigenvalues -- 2.18119 2.18123 2.27019 2.27021 2.29441 Alpha virt. eigenvalues -- 2.44315 2.44320 2.44829 2.69192 2.69194 Alpha virt. eigenvalues -- 2.72521 2.90646 2.90649 3.04072 3.16340 Alpha virt. eigenvalues -- 3.21915 3.21916 3.40203 3.40207 3.63692 Alpha virt. eigenvalues -- 4.11342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766691 -0.020041 -0.020036 0.417370 -0.027554 -0.001446 2 H -0.020041 0.766691 -0.020036 0.417370 -0.027555 0.003404 3 H -0.020036 -0.020036 0.766627 0.417383 -0.027541 -0.001437 4 B 0.417370 0.417370 0.417383 3.582012 0.182920 -0.017539 5 N -0.027554 -0.027555 -0.027541 0.182920 6.475681 0.338491 6 H -0.001446 0.003404 -0.001437 -0.017539 0.338491 0.419059 7 H 0.003404 -0.001438 -0.001445 -0.017539 0.338495 -0.021373 8 H -0.001438 -0.001447 0.003402 -0.017548 0.338497 -0.021381 7 8 1 H 0.003404 -0.001438 2 H -0.001438 -0.001447 3 H -0.001445 0.003402 4 B -0.017539 -0.017548 5 N 0.338495 0.338497 6 H -0.021373 -0.021381 7 H 0.419040 -0.021374 8 H -0.021374 0.419058 Mulliken charges: 1 1 H -0.116950 2 H -0.116949 3 H -0.116917 4 B 0.035572 5 N -0.591434 6 H 0.302220 7 H 0.302229 8 H 0.302229 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.315244 5 N 0.315244 Electronic spatial extent (au): = 117.9298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5663 Y= 0.0001 Z= -0.0002 Tot= 5.5663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1041 YY= -15.5747 ZZ= -15.5753 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3528 YY= 0.1766 ZZ= 0.1761 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3960 YYY= -1.5414 ZZZ= -0.3923 XYY= 8.1067 XXY= 0.0000 XXZ= 0.0005 XZZ= 8.1058 YZZ= 1.5415 YYZ= 0.3921 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6861 YYYY= -34.2868 ZZZZ= -34.2869 XXXY= -0.0007 XXXZ= 0.0022 YYYX= -0.7587 YYYZ= 0.0002 ZZZX= -0.1953 ZZZY= -0.0004 XXYY= -23.5158 XXZZ= -23.5172 YYZZ= -11.4288 XXYZ= 0.0005 YYXZ= 0.1951 ZZXY= 0.7590 N-N= 4.044049752751D+01 E-N=-2.729684345326D+02 KE= 8.236769017734D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|ACC212|06 -Mar-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|H,1.3895016576,0.8331656378,0.002309 4822|H,1.3920989374,-0.9201939251,-1.0162288926|H,1.3798448467,-0.9255 978081,1.0114867884|B,1.6921497029,-0.3381622901,0.0010307203|N,3.3598 54906,-0.3414310565,0.0108881303|H,3.721935989,0.1318666018,0.83689470 58|H,3.7240117439,-1.2926251147,0.0113121733|H,3.7313227065,0.13462003 48,-0.8093853677||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224689|RMS D=8.854e-009|RMSF=4.352e-005|Dipole=2.1899045,-0.0041908,0.0128468|Qua drupole=-0.2622503,0.131327,0.1309233,0.0008268,-0.0022504,0.0000465|P G=C01 [X(B1H6N1)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 16:38:22 2015.