Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103468/Gau-8107.inp" -scrdir="/home/scan-user-1/run/103468/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8108. 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: ES64L-G09RevD.01 24-Apr-2013 12-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8432166.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------------------- NH3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.03724 0.55786 -0.92159 H 1.03724 0.7405 0.81614 H 1.03724 -0.85574 0.10545 H -1.21609 1.15084 -0.10525 H -1.21609 -0.44526 -0.81626 H -1.21609 -0.26296 0.92151 B 0.68058 0.14754 0. N -0.85942 0.14754 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.07 estimate D2E/DX2 ! ! R2 R(2,7) 1.07 estimate D2E/DX2 ! ! R3 R(3,7) 1.07 estimate D2E/DX2 ! ! R4 R(4,8) 1.07 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.4713 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -60.0111 estimate D2E/DX2 ! ! D2 D(1,7,8,5) 59.9889 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 179.9889 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 59.9889 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 179.9889 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -60.0111 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 179.9889 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -60.0111 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 59.9889 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 1.037244 0.557859 -0.921590 2 1 0 1.037244 0.740502 0.816141 3 1 0 1.037245 -0.855738 0.105449 4 1 0 -1.216088 1.150841 -0.105254 5 1 0 -1.216088 -0.445262 -0.816256 6 1 0 -1.216089 -0.262956 0.921510 7 5 0 0.680578 0.147541 0.000000 8 7 0 -0.859422 0.147541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747303 0.000000 3 H 1.747303 1.747303 0.000000 4 H 2.468915 2.468776 3.024610 0.000000 5 H 2.468776 3.024610 2.468915 1.747303 0.000000 6 H 3.024610 2.468915 2.468777 1.747303 1.747303 7 B 1.070000 1.070000 1.070000 2.148263 2.148263 8 N 2.148263 2.148263 2.148263 1.070000 1.070000 6 7 8 6 H 0.000000 7 B 2.148263 0.000000 8 N 1.070000 1.540000 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.886733 -0.481033 -1.212222 2 1 0 0.026780 1.008450 -1.212222 3 1 0 0.859954 -0.527417 -1.212222 4 1 0 -0.859852 0.527584 1.041111 5 1 0 -0.026975 -1.008445 1.041111 6 1 0 0.886827 0.480861 1.041111 7 5 0 0.000000 0.000000 -0.855556 8 7 0 0.000000 0.000000 0.684444 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231674 19.8877544 19.8877544 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 42.3267012629 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 4.95D-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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.1815804203 A.U. after 12 cycles NFock= 12 Conv=0.35D-09 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42400 -6.61265 -0.93310 -0.53798 -0.53798 Alpha occ. eigenvalues -- -0.51667 -0.36368 -0.26208 -0.26208 Alpha virt. eigenvalues -- 0.01545 0.08762 0.08762 0.22697 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49301 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87218 1.00146 1.00146 1.18116 Alpha virt. eigenvalues -- 1.19539 1.19539 1.45769 1.58803 1.58803 Alpha virt. eigenvalues -- 1.78680 1.96941 1.99753 1.99753 2.08956 Alpha virt. eigenvalues -- 2.08956 2.13936 2.29044 2.29044 2.34917 Alpha virt. eigenvalues -- 2.49839 2.49839 2.61469 2.71042 2.82525 Alpha virt. eigenvalues -- 2.82525 2.97288 2.97288 3.04212 3.29782 Alpha virt. eigenvalues -- 3.29782 3.36123 3.58288 3.58288 3.66030 Alpha virt. eigenvalues -- 4.10779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.736461 -0.016947 -0.016947 -0.002695 -0.002697 0.005235 2 H -0.016947 0.736461 -0.016947 -0.002697 0.005235 -0.002695 3 H -0.016947 -0.016947 0.736461 0.005235 -0.002695 -0.002697 4 H -0.002695 -0.002697 0.005235 0.435373 -0.021025 -0.021025 5 H -0.002697 0.005235 -0.002695 -0.021025 0.435373 -0.021025 6 H 0.005235 -0.002695 -0.002697 -0.021025 -0.021025 0.435373 7 B 0.427829 0.427829 0.427829 -0.029717 -0.029717 -0.029717 8 N -0.029759 -0.029759 -0.029759 0.332811 0.332811 0.332811 7 8 1 H 0.427829 -0.029759 2 H 0.427829 -0.029759 3 H 0.427829 -0.029759 4 H -0.029717 0.332811 5 H -0.029717 0.332811 6 H -0.029717 0.332811 7 B 3.628142 0.235408 8 N 0.235408 6.407333 Mulliken charges: 1 1 H -0.100479 2 H -0.100479 3 H -0.100479 4 H 0.303740 5 H 0.303740 6 H 0.303740 7 B -0.057887 8 N -0.551897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.359324 8 N 0.359324 Electronic spatial extent (au): = 107.7621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4878 Tot= 5.4878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7259 YY= -14.7259 ZZ= -16.0393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4378 YY= 0.4378 ZZ= -0.8756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1404 YYY= -1.7486 ZZZ= 14.8890 XYY= -0.1404 XXY= 1.7486 XXZ= 7.1838 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1838 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3622 YYYY= -29.3622 ZZZZ= -94.3370 XXXY= 0.0000 XXXZ= 0.0859 YYYX= 0.0000 YYYZ= -1.0657 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2495 YYZZ= -20.2495 XXYZ= 1.0657 YYXZ= -0.0859 ZZXY= 0.0000 N-N= 4.232670126290D+01 E-N=-2.770791971727D+02 KE= 8.271474502851D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.022872628 0.034592758 -0.077694705 2 1 0.022872637 0.049989205 0.068805563 3 1 0.022872630 -0.084581966 0.008889140 4 1 0.005948222 -0.037029226 0.003883887 5 1 0.005948227 0.021878158 0.030126307 6 1 0.005948221 0.015151068 -0.034010191 7 5 -0.030874256 0.000000003 0.000000002 8 7 -0.055588308 0.000000000 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.084581966 RMS 0.036272704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087808037 RMS 0.032319557 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 --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-6.83623952D-02 EMin= 3.69149263D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06241333 RMS(Int)= 0.00097789 Iteration 2 RMS(Cart)= 0.00138372 RMS(Int)= 0.00017422 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017421 ClnCor: largest displacement from symmetrization is 3.61D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R2 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R3 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R4 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R5 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R6 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R7 2.91018 0.03774 0.00000 0.07942 0.07942 2.98960 A1 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A2 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A3 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A4 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A5 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A6 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88802 A7 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A8 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A9 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A10 1.91063 -0.00688 0.00000 -0.02241 -0.02265 1.88798 A11 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A12 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 D1 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04739 D2 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 D3 3.14140 0.00000 0.00000 0.00001 0.00001 3.14140 D4 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 D5 3.14140 0.00000 0.00000 0.00001 0.00001 3.14140 D6 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04739 D7 3.14140 0.00000 0.00000 0.00001 0.00001 3.14140 D8 -1.04739 0.00000 0.00000 0.00001 0.00001 -1.04739 D9 1.04700 0.00000 0.00000 0.00001 0.00001 1.04701 Item Value Threshold Converged? Maximum Force 0.087808 0.000015 NO RMS Force 0.032320 0.000010 NO Maximum Displacement 0.154745 0.000060 NO RMS Displacement 0.062100 0.000040 NO Predicted change in Energy=-3.501600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.063180 0.591352 -0.996809 2 1 0 1.063180 0.788897 0.882756 3 1 0 1.063180 -0.937626 0.114053 4 1 0 -1.244262 1.111925 -0.101174 5 1 0 -1.244262 -0.422271 -0.784594 6 1 0 -1.244262 -0.247031 0.885768 7 5 0 0.704948 0.147541 0.000000 8 7 0 -0.877079 0.147541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.889917 0.000000 3 H 1.889917 1.889917 0.000000 4 H 2.529318 2.529181 3.093748 0.000000 5 H 2.529181 3.093748 2.529318 1.679529 0.000000 6 H 3.093748 2.529318 2.529181 1.679529 1.679529 7 B 1.148445 1.148445 1.148445 2.177084 2.177084 8 N 2.226028 2.226028 2.226028 1.036869 1.036869 6 7 8 6 H 0.000000 7 B 2.177084 0.000000 8 N 1.036869 1.582027 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.443811 -0.996809 -1.238628 2 1 0 -0.641356 0.882756 -1.238628 3 1 0 1.085167 0.114053 -1.238628 4 1 0 -0.964384 -0.101175 1.068815 5 1 0 0.569812 -0.784594 1.068815 6 1 0 0.394572 0.885768 1.068815 7 5 0 0.000000 0.000000 -0.880396 8 7 0 0.000000 0.000000 0.701631 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4429839 18.9025907 18.9025907 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 41.5283796185 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 6.73D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946871 0.000000 0.000000 -0.321614 Ang= -37.52 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2161225043 A.U. after 11 cycles NFock= 11 Conv=0.45D-09 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.005486099 0.013021347 -0.029244745 2 1 0.005486102 0.018816021 0.025899186 3 1 0.005486097 -0.031837368 0.003345556 4 1 0.002823622 -0.014119971 0.001480774 5 1 0.002823619 0.008342370 0.011487863 6 1 0.002823622 0.005777597 -0.012968641 7 5 0.003843242 0.000000002 0.000000002 8 7 -0.028772403 0.000000001 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.031837368 RMS 0.013898385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032126685 RMS 0.012421899 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= -3.45D-02 DEPred=-3.50D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05573 0.05573 0.06044 0.06044 Eigenvalues --- 0.15662 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16129 0.27661 0.37130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38480 RFO step: Lambda=-1.64804590D-03 EMin= 3.69149263D-03 Quartic linear search produced a step of 0.80870. Iteration 1 RMS(Cart)= 0.05500603 RMS(Int)= 0.00232043 Iteration 2 RMS(Cart)= 0.00288767 RMS(Int)= 0.00097221 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00097217 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097217 ClnCor: largest displacement from symmetrization is 1.21D-07 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R2 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R3 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R4 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R5 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R6 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R7 2.98960 0.02030 0.06423 0.04065 0.10488 3.09447 A1 1.93270 0.00517 0.01784 0.03338 0.04895 1.98165 A2 1.93270 0.00517 0.01784 0.03338 0.04895 1.98165 A3 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A4 1.93270 0.00517 0.01784 0.03338 0.04895 1.98165 A5 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A6 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A7 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86895 A8 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86895 A9 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A10 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86895 A11 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A12 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 D1 -1.04739 0.00000 0.00000 0.00011 0.00012 -1.04727 D2 1.04701 0.00000 0.00000 0.00011 0.00012 1.04713 D3 3.14140 0.00000 0.00000 0.00011 0.00012 3.14152 D4 1.04701 0.00000 0.00000 0.00011 0.00012 1.04713 D5 3.14140 0.00000 0.00000 0.00011 0.00012 3.14152 D6 -1.04739 0.00000 0.00000 0.00011 0.00012 -1.04727 D7 3.14140 0.00000 0.00000 0.00011 0.00012 3.14152 D8 -1.04739 0.00000 0.00000 0.00011 0.00012 -1.04727 D9 1.04701 0.00000 0.00000 0.00011 0.00012 1.04713 Item Value Threshold Converged? Maximum Force 0.032127 0.000015 NO RMS Force 0.012422 0.000010 NO Maximum Displacement 0.142945 0.000060 NO RMS Displacement 0.054680 0.000040 NO Predicted change in Energy=-6.141112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.065346 0.622338 -1.066264 2 1 0 1.065346 0.833554 0.944318 3 1 0 1.065346 -1.013269 0.121946 4 1 0 -1.259554 1.080154 -0.097906 5 1 0 -1.259554 -0.403555 -0.758714 6 1 0 -1.259554 -0.233977 0.856620 7 5 0 0.752385 0.147541 0.000000 8 7 0 -0.885140 0.147541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.021646 0.000000 3 H 2.021646 2.021646 0.000000 4 H 2.559780 2.559727 3.136226 0.000000 5 H 2.559727 3.136226 2.559780 1.624210 0.000000 6 H 3.136226 2.559780 2.559727 1.624210 1.624210 7 B 1.208427 1.208427 1.208427 2.219741 2.219741 8 N 2.273048 2.273048 2.273048 1.009722 1.009722 6 7 8 6 H 0.000000 7 B 2.219741 0.000000 8 N 1.009722 1.637525 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.474797 -1.066264 -1.232939 2 1 0 -0.686013 0.944318 -1.232939 3 1 0 1.160810 0.121946 -1.232939 4 1 0 -0.932613 -0.097906 1.091960 5 1 0 0.551096 -0.758714 1.091960 6 1 0 0.381518 0.856620 1.091960 7 5 0 0.000000 0.000000 -0.919978 8 7 0 0.000000 0.000000 0.717547 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5645711 17.9789547 17.9789547 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 40.8588968818 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 8.13D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2242422898 A.U. after 10 cycles NFock= 10 Conv=0.67D-09 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000283810 0.000346306 -0.000777100 2 1 0.000283811 0.000499839 0.000688462 3 1 0.000283805 -0.000846137 0.000088640 4 1 -0.001672207 0.008349932 -0.000876620 5 1 -0.001672214 -0.004934143 -0.006792948 6 1 -0.001672212 -0.003415790 0.007669566 7 5 0.005683413 -0.000000002 -0.000000003 8 7 -0.001518207 -0.000000004 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.008349932 RMS 0.003271580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008417354 RMS 0.003105035 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= -8.12D-03 DEPred=-6.14D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2614D-01 Trust test= 1.32D+00 RLast= 2.75D-01 DXMaxT set to 8.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05386 0.05386 0.06613 0.06613 Eigenvalues --- 0.14723 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16193 0.23387 0.34130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42295 RFO step: Lambda=-7.35290941D-04 EMin= 3.69149257D-03 Quartic linear search produced a step of -0.02962. Iteration 1 RMS(Cart)= 0.00987233 RMS(Int)= 0.00006126 Iteration 2 RMS(Cart)= 0.00005571 RMS(Int)= 0.00002963 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002963 ClnCor: largest displacement from symmetrization is 8.31D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28360 0.00090 -0.00336 0.01016 0.00680 2.29040 R2 2.28360 0.00090 -0.00336 0.01016 0.00680 2.29040 R3 2.28360 0.00090 -0.00336 0.01016 0.00680 2.29040 R4 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R5 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R6 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R7 3.09447 0.00653 -0.00311 0.02816 0.02505 3.11953 A1 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A2 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A3 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A4 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A5 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A6 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A7 1.86895 0.00148 0.00056 0.00761 0.00815 1.87710 A8 1.86895 0.00148 0.00056 0.00761 0.00815 1.87710 A9 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A10 1.86895 0.00148 0.00056 0.00761 0.00815 1.87710 A11 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A12 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 D1 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04726 D2 1.04713 0.00000 0.00000 0.00001 0.00001 1.04713 D3 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D4 1.04713 0.00000 0.00000 0.00001 0.00001 1.04713 D5 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D6 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04726 D7 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D8 -1.04727 0.00000 0.00000 0.00001 0.00001 -1.04726 D9 1.04713 0.00000 0.00000 0.00001 0.00001 1.04713 Item Value Threshold Converged? Maximum Force 0.008417 0.000015 NO RMS Force 0.003105 0.000010 NO Maximum Displacement 0.023714 0.000060 NO RMS Displacement 0.009858 0.000040 NO Predicted change in Energy=-3.769060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.070783 0.623849 -1.069650 2 1 0 1.070784 0.835731 0.947320 3 1 0 1.070783 -1.016957 0.122330 4 1 0 -1.264146 1.092703 -0.099228 5 1 0 -1.264146 -0.410974 -0.768920 6 1 0 -1.264146 -0.239106 0.868148 7 5 0 0.757747 0.147541 0.000000 8 7 0 -0.893036 0.147541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028068 0.000000 3 H 2.028068 2.028068 0.000000 4 H 2.571661 2.571613 3.154624 0.000000 5 H 2.571613 3.154624 2.571661 1.646066 0.000000 6 H 3.154624 2.571661 2.571613 1.646066 1.646066 7 B 1.212028 1.212028 1.212028 2.234106 2.234106 8 N 2.286396 2.286396 2.286396 1.020245 1.020245 6 7 8 6 H 0.000000 7 B 2.234106 0.000000 8 N 1.020245 1.650783 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.476308 -1.069650 -1.239817 2 1 0 -0.688190 0.947320 -1.239817 3 1 0 1.164498 0.122330 -1.239817 4 1 0 -0.945162 -0.099228 1.095113 5 1 0 0.558515 -0.768920 1.095113 6 1 0 0.386647 0.868148 1.095113 7 5 0 0.000000 0.000000 -0.926781 8 7 0 0.000000 0.000000 0.724002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4991946 17.7328320 17.7328320 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 40.5593405306 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 8.32D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246198689 A.U. after 10 cycles NFock= 10 Conv=0.34D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000416165 -0.000280185 0.000629778 2 1 -0.000416164 -0.000405309 -0.000557533 3 1 -0.000416170 0.000685501 -0.000072243 4 1 0.000753597 -0.000905857 0.000095088 5 1 0.000753591 0.000535274 0.000736947 6 1 0.000753593 0.000370581 -0.000832036 7 5 0.004303420 -0.000000003 -0.000000003 8 7 -0.005315702 -0.000000004 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.005315702 RMS 0.001484835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054921 RMS 0.000758245 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= -3.78D-04 DEPred=-3.77D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 1.3894D+00 1.4475D-01 Trust test= 1.00D+00 RLast= 4.82D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05465 0.05465 0.06621 0.06621 Eigenvalues --- 0.13619 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20739 0.35573 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50030 RFO step: Lambda=-5.96967246D-05 EMin= 3.69149254D-03 Quartic linear search produced a step of 0.01568. Iteration 1 RMS(Cart)= 0.00210050 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 8.67D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R2 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R3 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R4 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R5 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R6 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R7 3.11953 0.00305 0.00039 0.01392 0.01432 3.13385 A1 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A2 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A3 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A4 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A5 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A6 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A7 1.87710 0.00036 0.00013 0.00270 0.00283 1.87992 A8 1.87710 0.00036 0.00013 0.00270 0.00283 1.87992 A9 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A10 1.87710 0.00036 0.00013 0.00270 0.00283 1.87992 A11 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A12 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 D1 -1.04726 0.00000 0.00000 0.00002 0.00002 -1.04724 D2 1.04713 0.00000 0.00000 0.00002 0.00002 1.04716 D3 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D4 1.04713 0.00000 0.00000 0.00002 0.00002 1.04716 D5 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D6 -1.04726 0.00000 0.00000 0.00002 0.00002 -1.04724 D7 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D8 -1.04726 0.00000 0.00000 0.00002 0.00002 -1.04724 D9 1.04713 0.00000 0.00000 0.00002 0.00002 1.04716 Item Value Threshold Converged? Maximum Force 0.003055 0.000015 NO RMS Force 0.000758 0.000010 NO Maximum Displacement 0.007228 0.000060 NO RMS Displacement 0.002099 0.000040 NO Predicted change in Energy=-2.988788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.071649 0.624112 -1.070216 2 1 0 1.071649 0.836089 0.947831 3 1 0 1.071649 -1.017579 0.122385 4 1 0 -1.265036 1.092825 -0.099253 5 1 0 -1.265036 -0.411057 -0.769013 6 1 0 -1.265036 -0.239145 0.868267 7 5 0 0.761572 0.147541 0.000000 8 7 0 -0.896787 0.147541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029149 0.000000 3 H 2.029149 2.029149 0.000000 4 H 2.573433 2.573402 3.156426 0.000000 5 H 2.573402 3.156426 2.573433 1.646280 0.000000 6 H 3.156426 2.573433 2.573402 1.646280 1.646280 7 B 1.211871 1.211871 1.211871 2.238427 2.238427 8 N 2.290682 2.290682 2.290682 1.019323 1.019323 6 7 8 6 H 0.000000 7 B 2.238427 0.000000 8 N 1.019323 1.658360 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.476571 -1.070216 -1.241083 2 1 0 -0.688548 0.947831 -1.241083 3 1 0 1.165120 0.122385 -1.241083 4 1 0 -0.945284 -0.099253 1.095602 5 1 0 0.558598 -0.769013 1.095602 6 1 0 0.386686 0.868266 1.095602 7 5 0 0.000000 0.000000 -0.931006 8 7 0 0.000000 0.000000 0.727353 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4443670 17.6278251 17.6278251 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 40.5011470510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 8.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246655751 A.U. after 8 cycles NFock= 8 Conv=0.68D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000362130 -0.000295218 0.000663386 2 1 -0.000362128 -0.000426897 -0.000587355 3 1 -0.000362134 0.000722123 -0.000076028 4 1 0.000362340 -0.000420623 0.000044219 5 1 0.000362333 0.000248603 0.000342157 6 1 0.000362336 0.000172019 -0.000386377 7 5 0.002667911 -0.000000003 -0.000000002 8 7 -0.002668527 -0.000000003 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002668527 RMS 0.000845192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581519 RMS 0.000449556 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= -4.57D-05 DEPred=-2.99D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 1.3894D+00 5.1135D-02 Trust test= 1.53D+00 RLast= 1.70D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05493 0.05493 0.06646 0.06646 Eigenvalues --- 0.08537 0.15461 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19420 0.31658 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48559409D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13210 -1.13210 Iteration 1 RMS(Cart)= 0.00226630 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 ClnCor: largest displacement from symmetrization is 8.77D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R2 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R3 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R4 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R5 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R6 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R7 3.13385 0.00158 0.01621 0.00020 0.01641 3.15025 A1 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A2 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A3 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A4 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A5 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A6 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A7 1.87992 0.00018 0.00320 0.00006 0.00325 1.88318 A8 1.87992 0.00018 0.00320 0.00006 0.00325 1.88318 A9 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A10 1.87992 0.00018 0.00320 0.00006 0.00325 1.88318 A11 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A12 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 D1 -1.04724 0.00000 0.00002 0.00000 0.00002 -1.04722 D2 1.04716 0.00000 0.00002 0.00000 0.00002 1.04718 D3 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D4 1.04716 0.00000 0.00002 0.00000 0.00002 1.04718 D5 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D6 -1.04724 0.00000 0.00002 0.00000 0.00002 -1.04722 D7 3.14155 0.00000 0.00002 0.00000 0.00002 3.14157 D8 -1.04724 0.00000 0.00002 0.00000 0.00002 -1.04722 D9 1.04716 0.00000 0.00002 0.00000 0.00002 1.04718 Item Value Threshold Converged? Maximum Force 0.001582 0.000015 NO RMS Force 0.000450 0.000010 NO Maximum Displacement 0.009115 0.000060 NO RMS Displacement 0.002266 0.000040 NO Predicted change in Energy=-2.141986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.071938 0.623959 -1.069846 2 1 0 1.071938 0.835846 0.947514 3 1 0 1.071938 -1.017182 0.122333 4 1 0 -1.265647 1.093108 -0.099296 5 1 0 -1.265647 -0.411235 -0.769237 6 1 0 -1.265647 -0.239250 0.868533 7 5 0 0.766396 0.147541 0.000000 8 7 0 -0.900647 0.147541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028457 0.000000 3 H 2.028457 2.028457 0.000000 4 H 2.574174 2.574160 3.157016 0.000000 5 H 2.574160 3.157016 2.574174 1.646776 0.000000 6 H 3.157016 2.574174 2.574160 1.646776 1.646776 7 B 1.210331 1.210331 1.210331 2.243469 2.243469 8 N 2.294044 2.294044 2.294044 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243469 0.000000 8 N 1.018421 1.667043 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.476418 -1.069846 -1.241587 2 1 0 -0.688305 0.947514 -1.241587 3 1 0 1.164723 0.122333 -1.241587 4 1 0 -0.945567 -0.099296 1.095998 5 1 0 0.558776 -0.769237 1.095998 6 1 0 0.386791 0.868533 1.095998 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730998 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570574 17.5156247 17.5156247 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 40.4454091525 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246885621 A.U. after 8 cycles NFock= 8 Conv=0.83D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000082577 -0.000089255 0.000200710 2 1 -0.000082576 -0.000129190 -0.000177647 3 1 -0.000082580 0.000218452 -0.000023061 4 1 -0.000052264 0.000013696 -0.000001317 5 1 -0.000052271 -0.000007991 -0.000011207 6 1 -0.000052268 -0.000005706 0.000012522 7 5 0.000350087 -0.000000003 -0.000000002 8 7 0.000054450 -0.000000002 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350087 RMS 0.000111710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233399 RMS 0.000082963 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= -2.30D-05 DEPred=-2.14D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.3894D+00 6.1877D-02 Trust test= 1.07D+00 RLast= 2.06D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05525 0.05525 0.06681 0.06681 Eigenvalues --- 0.08279 0.15695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19077 0.26637 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.93800270D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36777 -0.71873 0.35096 Iteration 1 RMS(Cart)= 0.00036951 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 8.66D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28719 -0.00023 -0.00097 -0.00006 -0.00102 2.28617 R2 2.28719 -0.00023 -0.00097 -0.00006 -0.00102 2.28617 R3 2.28719 -0.00023 -0.00097 -0.00006 -0.00102 2.28617 R4 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R5 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R6 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R7 3.15025 0.00010 0.00101 0.00034 0.00135 3.15160 A1 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A2 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A3 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A4 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A5 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A6 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A7 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A8 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A9 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A10 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A11 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A12 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 D1 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D2 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D4 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D6 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D9 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 Item Value Threshold Converged? Maximum Force 0.000233 0.000015 NO RMS Force 0.000083 0.000010 NO Maximum Displacement 0.001201 0.000060 NO RMS Displacement 0.000370 0.000040 NO Predicted change in Energy=-4.049997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.071984 0.623794 -1.069477 2 1 0 1.071984 0.835609 0.947186 3 1 0 1.071984 -1.016780 0.122292 4 1 0 -1.265878 1.093076 -0.099291 5 1 0 -1.265878 -0.411215 -0.769212 6 1 0 -1.265878 -0.239238 0.868503 7 5 0 0.767031 0.147541 0.000000 8 7 0 -0.900725 0.147541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027756 0.000000 3 H 2.027756 2.027756 0.000000 4 H 2.574312 2.574296 3.156927 0.000000 5 H 2.574296 3.156927 2.574312 1.646720 0.000000 6 H 3.156927 2.574312 2.574296 1.646720 1.646720 7 B 1.209791 1.209791 1.209791 2.244241 2.244241 8 N 2.293944 2.293944 2.293944 1.018446 1.018446 6 7 8 6 H 0.000000 7 B 2.244241 0.000000 8 N 1.018446 1.667757 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.476253 -1.069477 -1.241517 2 1 0 -0.688068 0.947186 -1.241517 3 1 0 1.164321 0.122292 -1.241517 4 1 0 -0.945535 -0.099291 1.096344 5 1 0 0.558756 -0.769212 1.096344 6 1 0 0.386779 0.868503 1.096344 7 5 0 0.000000 0.000000 -0.936565 8 7 0 0.000000 0.000000 0.731192 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4896190 17.5065946 17.5065946 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 40.4425612354 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890691 A.U. after 7 cycles NFock= 7 Conv=0.78D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000007389 -0.000002815 0.000006606 2 1 -0.000007388 -0.000004312 -0.000005736 3 1 -0.000007392 0.000007133 -0.000000869 4 1 -0.000025129 0.000001487 -0.000000041 5 1 -0.000025136 -0.000000782 -0.000001272 6 1 -0.000025133 -0.000000707 0.000001311 7 5 0.000014242 -0.000000003 -0.000000002 8 7 0.000083326 -0.000000002 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083326 RMS 0.000019755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022034 RMS 0.000011429 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 1 2 3 4 5 6 7 DE= -5.07D-07 DEPred=-4.05D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.42D-03 DXMaxT set to 8.26D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05523 0.05523 0.06685 0.06685 Eigenvalues --- 0.08558 0.14059 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18530 0.25090 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.33935 -0.44587 0.18782 -0.08130 Iteration 1 RMS(Cart)= 0.00007385 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 8.70D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28617 -0.00001 -0.00006 0.00002 -0.00004 2.28613 R2 2.28617 -0.00001 -0.00006 0.00002 -0.00004 2.28613 R3 2.28617 -0.00001 -0.00006 0.00002 -0.00004 2.28613 R4 1.92458 0.00001 0.00006 -0.00001 0.00004 1.92463 R5 1.92458 0.00001 0.00006 -0.00001 0.00004 1.92463 R6 1.92458 0.00001 0.00006 -0.00001 0.00004 1.92463 R7 3.15160 -0.00001 -0.00013 -0.00001 -0.00014 3.15147 A1 1.98744 0.00001 -0.00003 0.00007 0.00003 1.98747 A2 1.98744 0.00001 -0.00003 0.00007 0.00003 1.98747 A3 1.82562 -0.00001 0.00004 -0.00008 -0.00004 1.82557 A4 1.98744 0.00001 -0.00003 0.00007 0.00003 1.98747 A5 1.82562 -0.00001 0.00004 -0.00008 -0.00004 1.82557 A6 1.82562 -0.00001 0.00004 -0.00008 -0.00004 1.82557 A7 1.88302 -0.00002 -0.00017 -0.00004 -0.00021 1.88281 A8 1.88302 -0.00002 -0.00017 -0.00004 -0.00021 1.88281 A9 1.93750 0.00002 0.00016 0.00004 0.00020 1.93770 A10 1.88302 -0.00002 -0.00017 -0.00004 -0.00021 1.88281 A11 1.93750 0.00002 0.00016 0.00004 0.00020 1.93770 A12 1.93750 0.00002 0.00016 0.00004 0.00020 1.93770 D1 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D2 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 D3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D4 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D6 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D9 1.04718 0.00000 0.00000 0.00000 0.00000 1.04717 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000247 0.000060 NO RMS Displacement 0.000074 0.000040 NO Predicted change in Energy=-1.154979D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.071988 0.623789 -1.069470 2 1 0 1.071988 0.835605 0.947178 3 1 0 1.071988 -1.016771 0.122292 4 1 0 -1.265945 1.093024 -0.099284 5 1 0 -1.265945 -0.411183 -0.769170 6 1 0 -1.265945 -0.239218 0.868455 7 5 0 0.767089 0.147541 0.000000 8 7 0 -0.900595 0.147541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027740 0.000000 3 H 2.027740 2.027740 0.000000 4 H 2.574369 2.574351 3.156939 0.000000 5 H 2.574351 3.156939 2.574369 1.646629 0.000000 6 H 3.156939 2.574369 2.574351 1.646629 1.646629 7 B 1.209769 1.209769 1.209769 2.244332 2.244332 8 N 2.293831 2.293831 2.293831 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244332 0.000000 8 N 1.018468 1.667684 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.476248 -1.069469 -1.241465 2 1 0 -0.688064 0.947178 -1.241465 3 1 0 1.164312 0.122292 -1.241465 4 1 0 -0.945483 -0.099284 1.096468 5 1 0 0.558724 -0.769171 1.096468 6 1 0 0.386759 0.868455 1.096468 7 5 0 0.000000 0.000000 -0.936566 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935187 17.5073629 17.5073629 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 40.4430558008 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890856 A.U. after 6 cycles NFock= 6 Conv=0.63D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000383 0.000000441 -0.000000692 2 1 0.000000384 0.000000380 0.000000733 3 1 0.000000379 -0.000000815 -0.000000040 4 1 -0.000002519 -0.000000063 0.000000115 5 1 -0.000002525 0.000000128 -0.000000007 6 1 -0.000002522 -0.000000066 -0.000000109 7 5 0.000004777 -0.000000003 -0.000000002 8 7 0.000001643 -0.000000002 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004777 RMS 0.000001401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005923 RMS 0.000001576 Search for a local minimum. Step number 8 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 7 8 DE= -1.65D-08 DEPred=-1.15D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 5.41D-04 DXMaxT set to 8.26D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05521 0.05521 0.06685 0.06685 Eigenvalues --- 0.08241 0.10664 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18540 0.26232 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.46685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.05359 -0.01260 -0.05883 0.03710 -0.01927 Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 8.70D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15147 0.00001 0.00003 0.00000 0.00003 3.15150 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88281 0.00000 -0.00002 0.00000 -0.00002 1.88279 A8 1.88281 0.00000 -0.00002 0.00000 -0.00002 1.88279 A9 1.93770 0.00000 0.00002 0.00000 0.00002 1.93772 A10 1.88281 0.00000 -0.00002 0.00000 -0.00002 1.88279 A11 1.93770 0.00000 0.00002 0.00000 0.00002 1.93772 A12 1.93770 0.00000 0.00002 0.00000 0.00002 1.93772 D1 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D2 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D3 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D4 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D5 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D6 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -1.04722 0.00000 0.00000 0.00000 0.00000 -1.04722 D9 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-2.401909D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8736 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8736 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5977 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8736 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5977 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5977 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8769 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8769 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.022 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8769 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.022 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.022 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -60.0014 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) 59.9986 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 179.9986 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 59.9986 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 179.9986 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -60.0014 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 179.9986 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -60.0014 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 59.9986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.071988 0.623789 -1.069470 2 1 0 1.071988 0.835605 0.947178 3 1 0 1.071988 -1.016771 0.122292 4 1 0 -1.265945 1.093024 -0.099284 5 1 0 -1.265945 -0.411183 -0.769170 6 1 0 -1.265945 -0.239218 0.868455 7 5 0 0.767089 0.147541 0.000000 8 7 0 -0.900595 0.147541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027740 0.000000 3 H 2.027740 2.027740 0.000000 4 H 2.574369 2.574351 3.156939 0.000000 5 H 2.574351 3.156939 2.574369 1.646629 0.000000 6 H 3.156939 2.574369 2.574351 1.646629 1.646629 7 B 1.209769 1.209769 1.209769 2.244332 2.244332 8 N 2.293831 2.293831 2.293831 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244332 0.000000 8 N 1.018468 1.667684 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 -0.476248 -1.069469 -1.241465 2 1 0 -0.688064 0.947178 -1.241465 3 1 0 1.164312 0.122292 -1.241465 4 1 0 -0.945483 -0.099284 1.096468 5 1 0 0.558724 -0.769171 1.096468 6 1 0 0.386759 0.868455 1.096468 7 5 0 0.000000 0.000000 -0.936566 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935187 17.5073629 17.5073629 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54918 1.54918 Alpha virt. eigenvalues -- 1.66105 1.76104 1.76104 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29458 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72448 2.90680 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766689 -0.020034 -0.020034 -0.001442 -0.001442 0.003406 2 H -0.020034 0.766689 -0.020034 -0.001442 0.003406 -0.001442 3 H -0.020034 -0.020034 0.766689 0.003406 -0.001442 -0.001442 4 H -0.001442 -0.001442 0.003406 0.418937 -0.021356 -0.021356 5 H -0.001442 0.003406 -0.001442 -0.021356 0.418937 -0.021356 6 H 0.003406 -0.001442 -0.001442 -0.021356 -0.021356 0.418937 7 B 0.417381 0.417381 0.417381 -0.017555 -0.017555 -0.017555 8 N -0.027572 -0.027572 -0.027572 0.338534 0.338534 0.338534 7 8 1 H 0.417381 -0.027572 2 H 0.417381 -0.027572 3 H 0.417381 -0.027572 4 H -0.017555 0.338534 5 H -0.017555 0.338534 6 H -0.017555 0.338534 7 B 3.582092 0.182985 8 N 0.182985 6.475550 Mulliken charges: 1 1 H -0.116952 2 H -0.116952 3 H -0.116952 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 B 0.035446 8 N -0.591419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315409 8 N 0.315409 Electronic spatial extent (au): = 117.9145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5138 YYY= 0.4914 ZZZ= 18.3848 XYY= 1.5138 XXY= -0.4914 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6741 XXXY= 0.0000 XXXZ= -0.7454 YYYX= 0.0000 YYYZ= 0.2419 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5136 YYZZ= -23.5136 XXYZ= -0.2419 YYXZ= 0.7454 ZZXY= 0.0000 N-N= 4.044305580082D+01 E-N=-2.729738530889D+02 KE= 8.236811697073D+01 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\12-Dec- 2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine scf=conver=9\\NH3BH3 optimisation\\0,1\H,1.0719883234,0.62378 8973,-1.0694695164\H,1.071988408,0.8356046533,0.947177584\H,1.07198832 07,-1.0167708063,0.1222917938\H,-1.2659453248,1.0930244015,-0.09928421 8\H,-1.2659453957,-0.4111833797,-0.7691704602\H,-1.2659453269,-0.23921 79925,0.868454812\B,0.7670890358,0.1475409491,-0.0000000344\N,-0.90059 45342,0.1475409989,0.0000000304\\Version=ES64L-G09RevD.01\State=1-A\HF =-83.2246891\RMSD=6.279e-10\RMSF=1.401e-06\Dipole=-2.1892887,0.,0.\Qua drupole=-0.2653156,0.1326578,0.1326578,0.,0.,0.\PG=C03 [C3(B1N1),X(H6) ]\\@ Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 2 minutes 9.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 11:10:30 2014.