Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79593/Gau-8420.inp" -scrdir="/home/scan-user-1/run/79593/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8421. 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 9-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5398338.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=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 -2.23686 -0.55926 -0.87365 H -2.23684 0.95395 -1.7473 H -3.66351 0.44956 -0.87365 H -1.01017 1.17532 0.38385 H -2.43667 2.18437 0.38366 H -2.437 0.67122 1.2574 B -2.08017 1.17551 0.38375 N -2.59351 0.44955 -0.87365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.07 estimate D2E/DX2 ! ! R2 R(2,8) 1.07 estimate D2E/DX2 ! ! R3 R(3,8) 1.07 estimate D2E/DX2 ! ! R4 R(4,7) 1.07 estimate D2E/DX2 ! ! R5 R(5,7) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(4,7,5) 109.4713 estimate D2E/DX2 ! ! A2 A(4,7,6) 109.4712 estimate D2E/DX2 ! ! A3 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(5,7,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,7,8) 109.4712 estimate D2E/DX2 ! ! A6 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,8,2) 109.4712 estimate D2E/DX2 ! ! A8 A(1,8,3) 109.4712 estimate D2E/DX2 ! ! A9 A(1,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(2,8,3) 109.4712 estimate D2E/DX2 ! ! A11 A(2,8,7) 109.4713 estimate D2E/DX2 ! ! A12 A(3,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 59.9889 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0111 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 179.9889 estimate D2E/DX2 ! ! D4 D(5,7,8,1) 179.9889 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.9889 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -60.0111 estimate D2E/DX2 ! ! D7 D(6,7,8,1) -60.0111 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9889 estimate D2E/DX2 ! ! D9 D(6,7,8,3) 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 -2.236860 -0.559261 -0.873652 2 1 0 -2.236842 0.953947 -1.747303 3 1 0 -3.663515 0.449562 -0.873652 4 1 0 -1.010173 1.175323 0.383851 5 1 0 -2.436668 2.184372 0.383656 6 1 0 -2.437005 0.671220 1.257405 7 5 0 -2.080173 1.175505 0.383753 8 7 0 -2.593515 0.449549 -0.873652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747303 1.747303 0.000000 4 H 2.468776 2.468915 3.024610 0.000000 5 H 3.024610 2.468777 2.468915 1.747303 0.000000 6 H 2.468915 3.024611 2.468777 1.747303 1.747303 7 B 2.148263 2.148263 2.148263 1.070000 1.070000 8 N 1.070000 1.070000 1.070000 2.148263 2.148263 6 7 8 6 H 0.000000 7 B 1.070000 0.000000 8 N 2.148263 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 0.922237 0.408861 1.041111 2 1 0 -0.107034 -1.003112 1.041111 3 1 0 -0.815203 0.594250 1.041111 4 1 0 0.815318 -0.594093 -1.212222 5 1 0 -0.922158 -0.409040 -1.212222 6 1 0 0.106840 1.003132 -1.212222 7 5 0 0.000000 0.000000 -0.855556 8 7 0 0.000000 0.000000 0.684444 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231586 19.8877550 19.8877550 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 42.3267009735 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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=2587207. 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) = -83.1815782949 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -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 0.22698 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49302 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87219 1.00145 1.00146 1.18116 Alpha virt. eigenvalues -- 1.19539 1.19539 1.45769 1.58803 1.58803 Alpha virt. eigenvalues -- 1.78680 1.96941 1.99752 1.99753 2.08956 Alpha virt. eigenvalues -- 2.08957 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 3.58289 3.66030 Alpha virt. eigenvalues -- 4.10779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.435375 -0.021025 -0.021025 -0.002697 0.005235 -0.002694 2 H -0.021025 0.435375 -0.021025 -0.002694 -0.002697 0.005235 3 H -0.021025 -0.021025 0.435375 0.005235 -0.002694 -0.002697 4 H -0.002697 -0.002694 0.005235 0.736470 -0.016947 -0.016947 5 H 0.005235 -0.002697 -0.002694 -0.016947 0.736470 -0.016947 6 H -0.002694 0.005235 -0.002697 -0.016947 -0.016947 0.736470 7 B -0.029716 -0.029716 -0.029716 0.427828 0.427828 0.427828 8 N 0.332811 0.332811 0.332811 -0.029759 -0.029759 -0.029759 7 8 1 H -0.029716 0.332811 2 H -0.029716 0.332811 3 H -0.029716 0.332811 4 H 0.427828 -0.029759 5 H 0.427828 -0.029759 6 H 0.427828 -0.029759 7 B 3.628124 0.235404 8 N 0.235404 6.407332 Mulliken charges: 1 1 H 0.303738 2 H 0.303738 3 H 0.303738 4 H -0.100486 5 H -0.100486 6 H -0.100486 7 B -0.057862 8 N -0.551892 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.359321 8 N 0.359321 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= 0.5498 YYY= -1.6658 ZZZ= 14.8890 XYY= -0.5498 XXY= 1.6658 XXZ= 7.1839 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1839 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3623 YYYY= -29.3623 ZZZZ= -94.3370 XXXY= 0.0000 XXXZ= 0.3354 YYYX= 0.0000 YYYZ= -1.0152 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2496 YYZZ= -20.2496 XXYZ= 1.0152 YYXZ= -0.3354 ZZXY= 0.0000 N-N= 4.232670097353D+01 E-N=-2.770792063819D+02 KE= 8.271475126553D+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 -0.015566696 0.033831057 -0.005887165 2 1 -0.015566102 -0.022014568 0.026355011 3 1 0.037085018 -0.003399015 -0.005887904 4 1 0.087810843 -0.003409336 -0.005870160 5 1 -0.032455465 0.081662938 -0.005886651 6 1 -0.032484424 -0.045909648 0.067778256 7 5 -0.010286248 -0.014546871 -0.025196046 8 7 -0.018536925 -0.026214556 -0.045405340 ------------------------------------------------------------------- Cartesian Forces: Max 0.087810843 RMS 0.036274298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087811003 RMS 0.032320666 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=-6.83664665D-02 EMin= 3.69149311D-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)= 0.06241109 RMS(Int)= 0.00097798 Iteration 2 RMS(Cart)= 0.00138383 RMS(Int)= 0.00017419 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017418 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017418 ClnCor: largest displacement from symmetrization is 1.28D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R2 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R3 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R4 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R5 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R6 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R7 2.91018 0.03775 0.00000 0.07944 0.07944 2.98962 A1 1.91063 0.00686 0.00000 0.02235 0.02207 1.93271 A2 1.91063 0.00686 0.00000 0.02236 0.02207 1.93271 A3 1.91063 -0.00686 0.00000 -0.02236 -0.02262 1.88801 A4 1.91063 0.00686 0.00000 0.02235 0.02207 1.93271 A5 1.91063 -0.00686 0.00000 -0.02235 -0.02262 1.88801 A6 1.91063 -0.00686 0.00000 -0.02236 -0.02262 1.88801 A7 1.91063 -0.00687 0.00000 -0.02239 -0.02264 1.88799 A8 1.91063 -0.00687 0.00000 -0.02239 -0.02264 1.88799 A9 1.91063 0.00687 0.00000 0.02239 0.02213 1.93276 A10 1.91063 -0.00687 0.00000 -0.02239 -0.02264 1.88799 A11 1.91063 0.00687 0.00000 0.02239 0.02213 1.93276 A12 1.91063 0.00687 0.00000 0.02239 0.02213 1.93276 D1 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D2 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D3 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D4 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D5 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 D6 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D7 -1.04739 0.00000 0.00000 0.00000 0.00000 -1.04739 D8 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D9 1.04700 0.00000 0.00000 0.00000 0.00000 1.04701 Item Value Threshold Converged? Maximum Force 0.087811 0.000450 NO RMS Force 0.032321 0.000300 NO Maximum Displacement 0.163037 0.001800 NO RMS Displacement 0.062098 0.001200 NO Predicted change in Energy=-3.501778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.264692 -0.539937 -0.907942 2 1 0 -2.264672 0.914589 -1.747713 3 1 0 -3.636019 0.429765 -0.907943 4 1 0 -0.923897 1.173808 0.381259 5 1 0 -2.466828 2.265218 0.381049 6 1 0 -2.467191 0.628556 1.326115 7 5 0 -2.072048 1.186995 0.403654 8 7 0 -2.599403 0.441223 -0.888073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.679542 0.000000 3 H 1.679542 1.679542 0.000000 4 H 2.529168 2.529307 3.093744 0.000000 5 H 3.093744 2.529168 2.529307 1.889923 0.000000 6 H 2.529307 3.093744 2.529168 1.889923 1.889923 7 B 2.177083 2.177083 2.177083 1.148445 1.148445 8 N 1.036871 1.036871 1.036871 2.226029 2.226029 6 7 8 6 H 0.000000 7 B 1.148445 0.000000 8 N 2.226029 1.582036 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 0.088981 0.965593 1.068806 2 1 0 0.791737 -0.559856 1.068806 3 1 0 -0.880718 -0.405736 1.068806 4 1 0 0.990951 0.456749 -1.238622 5 1 0 -0.099919 -1.086563 -1.238622 6 1 0 -0.891032 0.629814 -1.238622 7 5 0 0.000000 0.000000 -0.880400 8 7 0 0.000000 0.000000 0.701636 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4421850 18.9025116 18.9025116 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 41.5282879765 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= 0.862401 0.000000 0.000000 -0.506225 Ang= -60.83 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2161207289 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -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 -0.005754470 0.013167640 -0.001785823 2 1 -0.005747311 -0.008135503 0.010510344 3 1 0.014332574 -0.001028687 -0.001790459 4 1 0.032007605 -0.002754823 -0.004764956 5 1 -0.013261108 0.029260461 -0.004767952 6 1 -0.013266124 -0.018755913 0.022956338 7 5 0.001287875 0.001821448 0.003154838 8 7 -0.009599041 -0.013574623 -0.023512329 ------------------------------------------------------------------- Cartesian Forces: Max 0.032007605 RMS 0.013900758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032123957 RMS 0.012422314 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 --- 0.15661 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16129 0.27661 0.37128 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38485 RFO step: Lambda=-1.65261236D-03 EMin= 3.69149308D-03 Quartic linear search produced a step of 0.80895. Iteration 1 RMS(Cart)= 0.05502495 RMS(Int)= 0.00232569 Iteration 2 RMS(Cart)= 0.00289322 RMS(Int)= 0.00097489 Iteration 3 RMS(Cart)= 0.00000924 RMS(Int)= 0.00097486 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097486 ClnCor: largest displacement from symmetrization is 9.71D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95940 -0.01428 -0.05064 -0.00070 -0.05135 1.90805 R2 1.95940 -0.01428 -0.05064 -0.00070 -0.05135 1.90805 R3 1.95940 -0.01428 -0.05064 -0.00070 -0.05135 1.90805 R4 2.17025 0.03212 0.11992 -0.00654 0.11338 2.28362 R5 2.17025 0.03212 0.11992 -0.00654 0.11338 2.28362 R6 2.17025 0.03212 0.11992 -0.00654 0.11338 2.28362 R7 2.98962 0.02030 0.06426 0.04066 0.10492 3.09453 A1 1.93271 0.00518 0.01785 0.03344 0.04902 1.98173 A2 1.93271 0.00518 0.01785 0.03344 0.04902 1.98173 A3 1.88801 -0.00545 -0.01830 -0.03517 -0.05534 1.83267 A4 1.93271 0.00518 0.01785 0.03344 0.04902 1.98173 A5 1.88801 -0.00545 -0.01830 -0.03518 -0.05534 1.83267 A6 1.88801 -0.00545 -0.01830 -0.03517 -0.05534 1.83267 A7 1.88799 -0.00233 -0.01831 -0.00034 -0.01899 1.86901 A8 1.88799 -0.00233 -0.01831 -0.00034 -0.01899 1.86901 A9 1.93276 0.00223 0.01790 0.00032 0.01786 1.95062 A10 1.88799 -0.00233 -0.01831 -0.00034 -0.01899 1.86901 A11 1.93276 0.00223 0.01790 0.00032 0.01786 1.95062 A12 1.93276 0.00223 0.01790 0.00032 0.01786 1.95062 D1 1.04701 0.00000 0.00000 0.00087 0.00087 1.04788 D2 -1.04739 0.00000 0.00000 0.00087 0.00087 -1.04652 D3 3.14140 0.00000 0.00000 0.00087 0.00087 -3.14091 D4 3.14140 0.00000 0.00000 0.00087 0.00087 -3.14091 D5 1.04701 0.00000 0.00000 0.00087 0.00087 1.04788 D6 -1.04739 0.00000 0.00000 0.00087 0.00087 -1.04652 D7 -1.04739 0.00000 0.00000 0.00087 0.00087 -1.04652 D8 3.14140 0.00000 0.00000 0.00087 0.00087 -3.14091 D9 1.04701 0.00000 0.00000 0.00087 0.00087 1.04788 Item Value Threshold Converged? Maximum Force 0.032124 0.000450 NO RMS Force 0.012422 0.000300 NO Maximum Displacement 0.136896 0.001800 NO RMS Displacement 0.054701 0.001200 NO Predicted change in Energy=-6.140833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.285220 -0.520634 -0.929366 2 1 0 -2.284422 0.885834 -1.741708 3 1 0 -3.610978 0.417671 -0.929844 4 1 0 -0.851455 1.162468 0.360806 5 1 0 -2.502329 2.329503 0.361003 6 1 0 -2.502030 0.578584 1.371764 7 5 0 -2.056226 1.209370 0.442410 8 7 0 -2.602088 0.437426 -0.894650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.624208 0.000000 3 H 1.624208 1.624208 0.000000 4 H 2.559894 2.559392 3.136155 0.000000 5 H 3.136155 2.559894 2.559392 2.021721 0.000000 6 H 2.559392 3.136155 2.559894 2.021721 2.021721 7 B 2.219712 2.219712 2.219712 1.208442 1.208442 8 N 1.009697 1.009697 1.009697 2.273009 2.273009 6 7 8 6 H 0.000000 7 B 1.208442 0.000000 8 N 2.273009 1.637557 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 0.085575 0.933824 1.091905 2 1 0 0.765928 -0.541022 1.091905 3 1 0 -0.851503 -0.392802 1.091905 4 1 0 1.060233 0.488219 -1.232861 5 1 0 -0.107307 -1.162298 -1.232861 6 1 0 -0.952926 0.674079 -1.232861 7 5 0 0.000000 0.000000 -0.920003 8 7 0 0.000000 0.000000 0.717554 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5613151 17.9790611 17.9790611 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 40.8590324807 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 -0.000001 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2242419887 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -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 0.003399252 -0.007798619 0.001061546 2 1 0.003409943 0.004811188 -0.006223253 3 1 -0.008485769 0.000616604 0.001055024 4 1 0.000892036 -0.000005350 -0.000008294 5 1 -0.000301735 0.000839370 -0.000008667 6 1 -0.000302184 -0.000426875 0.000722808 7 5 0.001893109 0.002677511 0.004637245 8 7 -0.000504651 -0.000713830 -0.001236408 ------------------------------------------------------------------- Cartesian Forces: Max 0.008485769 RMS 0.003275180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008430298 RMS 0.003109310 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= 2.76D-01 DXNew= 8.4853D-01 8.2662D-01 Trust test= 1.32D+00 RLast= 2.76D-01 DXMaxT set to 8.27D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05386 0.05386 0.06614 0.06614 Eigenvalues --- 0.14724 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16193 0.23383 0.34133 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42297 RFO step: Lambda=-7.36602195D-04 EMin= 3.69149444D-03 Quartic linear search produced a step of -0.02994. Iteration 1 RMS(Cart)= 0.00989118 RMS(Int)= 0.00006149 Iteration 2 RMS(Cart)= 0.00005569 RMS(Int)= 0.00003002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003002 ClnCor: largest displacement from symmetrization is 3.40D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90805 0.00843 0.00154 0.01838 0.01991 1.92797 R2 1.90805 0.00843 0.00154 0.01838 0.01991 1.92797 R3 1.90805 0.00843 0.00154 0.01838 0.01991 1.92797 R4 2.28362 0.00089 -0.00339 0.01018 0.00678 2.29041 R5 2.28362 0.00089 -0.00339 0.01018 0.00678 2.29041 R6 2.28362 0.00089 -0.00339 0.01018 0.00678 2.29041 R7 3.09453 0.00654 -0.00314 0.02821 0.02507 3.11961 A1 1.98173 -0.00007 -0.00147 0.00196 0.00056 1.98228 A2 1.98173 -0.00007 -0.00147 0.00196 0.00056 1.98228 A3 1.83267 0.00008 0.00166 -0.00239 -0.00068 1.83199 A4 1.98173 -0.00007 -0.00147 0.00196 0.00056 1.98228 A5 1.83267 0.00008 0.00166 -0.00239 -0.00068 1.83199 A6 1.83267 0.00008 0.00166 -0.00239 -0.00068 1.83199 A7 1.86901 0.00148 0.00057 0.00760 0.00815 1.87716 A8 1.86901 0.00148 0.00057 0.00760 0.00815 1.87716 A9 1.95062 -0.00137 -0.00053 -0.00704 -0.00759 1.94303 A10 1.86901 0.00148 0.00057 0.00760 0.00815 1.87716 A11 1.95062 -0.00137 -0.00053 -0.00703 -0.00759 1.94303 A12 1.95062 -0.00137 -0.00053 -0.00704 -0.00759 1.94303 D1 1.04788 0.00000 -0.00003 0.00008 0.00005 1.04792 D2 -1.04652 0.00000 -0.00003 0.00007 0.00005 -1.04647 D3 -3.14091 0.00000 -0.00003 0.00007 0.00005 -3.14087 D4 -3.14091 0.00000 -0.00003 0.00008 0.00005 -3.14087 D5 1.04788 0.00000 -0.00003 0.00008 0.00005 1.04792 D6 -1.04652 0.00000 -0.00003 0.00008 0.00005 -1.04647 D7 -1.04652 0.00000 -0.00003 0.00008 0.00005 -1.04647 D8 -3.14091 0.00000 -0.00003 0.00008 0.00005 -3.14087 D9 1.04788 0.00000 -0.00003 0.00008 0.00005 1.04792 Item Value Threshold Converged? Maximum Force 0.008430 0.000450 NO RMS Force 0.003109 0.000300 NO Maximum Displacement 0.025417 0.001800 NO RMS Displacement 0.009876 0.001200 NO Predicted change in Energy=-3.777338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.280834 -0.533349 -0.929476 2 1 0 -2.279979 0.892056 -1.752775 3 1 0 -3.624428 0.417628 -0.929988 4 1 0 -0.846158 1.164457 0.364206 5 1 0 -2.502257 2.335147 0.364425 6 1 0 -2.501920 0.578700 1.378363 7 5 0 -2.054444 1.211891 0.446776 8 7 0 -2.604728 0.433692 -0.901117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646087 0.000000 3 H 1.646087 1.646087 0.000000 4 H 2.571858 2.571314 3.154596 0.000000 5 H 3.154596 2.571858 2.571314 2.028097 0.000000 6 H 2.571314 3.154596 2.571858 2.028097 2.028097 7 B 2.234096 2.234096 2.234096 1.212032 1.212032 8 N 1.020235 1.020235 1.020235 2.286400 2.286400 6 7 8 6 H 0.000000 7 B 1.212032 0.000000 8 N 2.286400 1.650824 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 0.086700 0.946406 1.095075 2 1 0 0.776262 -0.548287 1.095075 3 1 0 -0.862961 -0.398119 1.095075 4 1 0 1.063586 0.489738 -1.239792 5 1 0 -0.107667 -1.165962 -1.239792 6 1 0 -0.955919 0.676223 -1.239792 7 5 0 0.000000 0.000000 -0.926801 8 7 0 0.000000 0.000000 0.724023 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4972007 17.7325334 17.7325334 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 40.5591603886 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) (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) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246202738 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -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 -0.000180449 0.001114651 0.000352902 2 1 -0.000177187 -0.000253959 0.001141539 3 1 0.001110986 0.000204791 0.000350855 4 1 -0.000788891 -0.000082191 -0.000140226 5 1 0.000187084 -0.000770692 -0.000141197 6 1 0.000185642 0.000264076 -0.000737811 7 5 0.001434754 0.002029315 0.003514524 8 7 -0.001771939 -0.002505991 -0.004340587 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340587 RMS 0.001485108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003055988 RMS 0.000758530 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=-3.78D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 1.3902D+00 1.4484D-01 Trust test= 1.00D+00 RLast= 4.83D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05466 0.05466 0.06621 0.06621 Eigenvalues --- 0.13627 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20735 0.35569 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50026 RFO step: Lambda=-5.97139572D-05 EMin= 3.69149424D-03 Quartic linear search produced a step of 0.01545. Iteration 1 RMS(Cart)= 0.00210357 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 ClnCor: largest displacement from symmetrization is 3.32D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92797 -0.00112 0.00031 -0.00205 -0.00175 1.92622 R2 1.92797 -0.00112 0.00031 -0.00205 -0.00175 1.92622 R3 1.92797 -0.00112 0.00031 -0.00205 -0.00175 1.92622 R4 2.29041 -0.00077 0.00010 -0.00040 -0.00030 2.29011 R5 2.29041 -0.00077 0.00010 -0.00040 -0.00030 2.29011 R6 2.29041 -0.00077 0.00010 -0.00040 -0.00030 2.29011 R7 3.11961 0.00306 0.00039 0.01393 0.01432 3.13392 A1 1.98228 0.00025 0.00001 0.00202 0.00202 1.98431 A2 1.98228 0.00025 0.00001 0.00202 0.00202 1.98431 A3 1.83199 -0.00031 -0.00001 -0.00247 -0.00249 1.82950 A4 1.98228 0.00025 0.00001 0.00202 0.00202 1.98431 A5 1.83199 -0.00031 -0.00001 -0.00247 -0.00249 1.82950 A6 1.83199 -0.00031 -0.00001 -0.00247 -0.00249 1.82950 A7 1.87716 0.00036 0.00013 0.00270 0.00282 1.87998 A8 1.87716 0.00036 0.00013 0.00270 0.00282 1.87998 A9 1.94303 -0.00033 -0.00012 -0.00253 -0.00266 1.94037 A10 1.87716 0.00036 0.00013 0.00270 0.00282 1.87998 A11 1.94303 -0.00033 -0.00012 -0.00253 -0.00266 1.94037 A12 1.94303 -0.00033 -0.00012 -0.00253 -0.00266 1.94037 D1 1.04792 0.00000 0.00000 0.00018 0.00018 1.04811 D2 -1.04647 0.00000 0.00000 0.00018 0.00018 -1.04629 D3 -3.14087 0.00000 0.00000 0.00018 0.00018 -3.14068 D4 -3.14087 0.00000 0.00000 0.00018 0.00018 -3.14068 D5 1.04792 0.00000 0.00000 0.00018 0.00018 1.04811 D6 -1.04647 0.00000 0.00000 0.00018 0.00018 -1.04629 D7 -1.04647 0.00000 0.00000 0.00018 0.00018 -1.04629 D8 -3.14087 0.00000 0.00000 0.00018 0.00018 -3.14068 D9 1.04792 0.00000 0.00000 0.00018 0.00018 1.04811 Item Value Threshold Converged? Maximum Force 0.003056 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.005901 0.001800 NO RMS Displacement 0.002102 0.001200 NO Predicted change in Energy=-2.989450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.281161 -0.533902 -0.930119 2 1 0 -2.280135 0.891654 -1.753575 3 1 0 -3.624840 0.417317 -0.930736 4 1 0 -0.845282 1.164837 0.364695 5 1 0 -2.502328 2.336051 0.364999 6 1 0 -2.501854 0.578647 1.379433 7 5 0 -2.053169 1.213694 0.449898 8 7 0 -2.605979 0.431923 -0.904181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646296 0.000000 3 H 1.646296 1.646296 0.000000 4 H 2.573714 2.573033 3.156401 0.000000 5 H 3.156401 2.573714 2.573033 2.029173 0.000000 6 H 2.573033 3.156401 2.573714 2.029173 2.029173 7 B 2.238419 2.238419 2.238419 1.211873 1.211873 8 N 1.019312 1.019312 1.019312 2.290690 2.290690 6 7 8 6 H 0.000000 7 B 1.211873 0.000000 8 N 2.290690 1.658401 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 0.086606 0.946536 1.095568 2 1 0 0.776421 -0.548271 1.095568 3 1 0 -0.863027 -0.398265 1.095568 4 1 0 1.064186 0.489922 -1.241063 5 1 0 -0.107808 -1.166573 -1.241063 6 1 0 -0.956378 0.676651 -1.241063 7 5 0 0.000000 0.000000 -0.931027 8 7 0 0.000000 0.000000 0.727374 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4427637 17.6274898 17.6274898 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 40.5009778861 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=2587207. 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) = -83.2246659887 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -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 -0.000080071 0.000522223 0.000174525 2 1 -0.000077016 -0.000112070 0.000539307 3 1 0.000518998 0.000101741 0.000172627 4 1 -0.000805088 -0.000051315 -0.000085390 5 1 0.000222715 -0.000775249 -0.000087035 6 1 0.000220131 0.000314049 -0.000714685 7 5 0.000889369 0.001258045 0.002178618 8 7 -0.000889038 -0.001257425 -0.002177967 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178618 RMS 0.000845026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581668 RMS 0.000449464 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= 1.3902D+00 5.1146D-02 Trust test= 1.53D+00 RLast= 1.70D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05493 0.05493 0.06646 0.06646 Eigenvalues --- 0.08542 0.15462 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19417 0.31653 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48514190D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13164 -1.13164 Iteration 1 RMS(Cart)= 0.00226839 RMS(Int)= 0.00000941 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000743 ClnCor: largest displacement from symmetrization is 3.17D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92622 -0.00052 -0.00197 0.00027 -0.00170 1.92452 R2 1.92622 -0.00052 -0.00197 0.00027 -0.00170 1.92452 R3 1.92622 -0.00052 -0.00197 0.00027 -0.00170 1.92452 R4 2.29011 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R5 2.29011 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R6 2.29011 -0.00079 -0.00034 -0.00257 -0.00291 2.28720 R7 3.13392 0.00158 0.01620 0.00020 0.01641 3.15033 A1 1.98431 0.00018 0.00229 0.00057 0.00285 1.98715 A2 1.98431 0.00018 0.00229 0.00057 0.00285 1.98715 A3 1.82950 -0.00023 -0.00282 -0.00071 -0.00354 1.82597 A4 1.98431 0.00018 0.00229 0.00057 0.00285 1.98715 A5 1.82950 -0.00023 -0.00282 -0.00071 -0.00354 1.82597 A6 1.82950 -0.00023 -0.00282 -0.00071 -0.00354 1.82597 A7 1.87998 0.00018 0.00320 0.00006 0.00325 1.88323 A8 1.87998 0.00018 0.00320 0.00006 0.00325 1.88323 A9 1.94037 -0.00017 -0.00300 -0.00006 -0.00307 1.93730 A10 1.87998 0.00018 0.00320 0.00006 0.00325 1.88323 A11 1.94037 -0.00017 -0.00300 -0.00006 -0.00307 1.93730 A12 1.94037 -0.00017 -0.00300 -0.00006 -0.00307 1.93730 D1 1.04811 0.00000 0.00021 0.00001 0.00021 1.04832 D2 -1.04629 0.00000 0.00021 0.00001 0.00021 -1.04608 D3 -3.14068 0.00000 0.00021 0.00001 0.00021 -3.14047 D4 -3.14068 0.00000 0.00021 0.00001 0.00021 -3.14047 D5 1.04811 0.00000 0.00021 0.00001 0.00021 1.04832 D6 -1.04629 0.00000 0.00021 0.00001 0.00021 -1.04608 D7 -1.04629 0.00000 0.00021 0.00001 0.00021 -1.04608 D8 -3.14068 0.00000 0.00021 0.00001 0.00021 -3.14047 D9 1.04811 0.00000 0.00021 0.00001 0.00021 1.04832 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.007443 0.001800 NO RMS Displacement 0.002268 0.001200 NO Predicted change in Energy=-2.141214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.281331 -0.534463 -0.930475 2 1 0 -2.280105 0.891484 -1.754239 3 1 0 -3.625312 0.417182 -0.931216 4 1 0 -0.845563 1.165126 0.364998 5 1 0 -2.502124 2.335825 0.365401 6 1 0 -2.501488 0.578994 1.379439 7 5 0 -2.051561 1.215968 0.453837 8 7 0 -2.607265 0.430105 -0.907331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646789 0.000000 3 H 1.646789 1.646789 0.000000 4 H 2.574546 2.573705 3.156992 0.000000 5 H 3.156992 2.574546 2.573705 2.028480 0.000000 6 H 2.573705 3.156992 2.574546 2.028480 2.028480 7 B 2.243462 2.243462 2.243462 1.210334 1.210334 8 N 1.018410 1.018410 1.018410 2.294051 2.294051 6 7 8 6 H 0.000000 7 B 1.210334 0.000000 8 N 2.294051 1.667083 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 0.086510 0.946830 1.095967 2 1 0 0.776724 -0.548335 1.095967 3 1 0 -0.863234 -0.398495 1.095967 4 1 0 1.063864 0.489664 -1.241568 5 1 0 -0.107870 -1.166165 -1.241568 6 1 0 -0.955993 0.676501 -1.241568 7 5 0 0.000000 0.000000 -0.936065 8 7 0 0.000000 0.000000 0.731018 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4555745 17.5153008 17.5153008 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 40.4452490447 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=2587207. 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) = -83.2246889686 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -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 -0.000012234 -0.000036991 -0.000037840 2 1 -0.000009406 -0.000016206 -0.000051151 3 1 -0.000030825 -0.000020936 -0.000039573 4 1 -0.000234280 -0.000004345 -0.000002749 5 1 0.000077803 -0.000221015 -0.000005025 6 1 0.000074122 0.000108702 -0.000193717 7 5 0.000116341 0.000164844 0.000285105 8 7 0.000018480 0.000025947 0.000044950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285105 RMS 0.000111538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233092 RMS 0.000082855 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= 1.3902D+00 6.1884D-02 Trust test= 1.07D+00 RLast= 2.06D-02 DXMaxT set to 8.27D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05526 0.05526 0.06681 0.06681 Eigenvalues --- 0.08286 0.15697 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19074 0.26635 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.92678562D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36687 -0.71695 0.35008 Iteration 1 RMS(Cart)= 0.00036938 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000157 ClnCor: largest displacement from symmetrization is 3.16D-06 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92452 0.00003 -0.00001 0.00006 0.00005 1.92456 R2 1.92452 0.00003 -0.00001 0.00006 0.00005 1.92456 R3 1.92452 0.00003 -0.00001 0.00006 0.00005 1.92456 R4 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R5 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R6 2.28720 -0.00023 -0.00096 -0.00006 -0.00102 2.28618 R7 3.15033 0.00010 0.00101 0.00034 0.00135 3.15168 A1 1.98715 0.00003 0.00034 -0.00003 0.00031 1.98746 A2 1.98715 0.00003 0.00034 -0.00003 0.00031 1.98746 A3 1.82597 -0.00003 -0.00043 0.00004 -0.00039 1.82558 A4 1.98715 0.00003 0.00034 -0.00003 0.00031 1.98746 A5 1.82597 -0.00003 -0.00043 0.00004 -0.00039 1.82558 A6 1.82597 -0.00003 -0.00043 0.00004 -0.00039 1.82558 A7 1.88323 -0.00004 0.00020 -0.00037 -0.00016 1.88307 A8 1.88323 -0.00004 0.00020 -0.00037 -0.00016 1.88307 A9 1.93730 0.00004 -0.00020 0.00035 0.00015 1.93745 A10 1.88323 -0.00004 0.00020 -0.00037 -0.00016 1.88307 A11 1.93730 0.00004 -0.00020 0.00035 0.00015 1.93745 A12 1.93730 0.00004 -0.00020 0.00035 0.00015 1.93745 D1 1.04832 0.00000 0.00001 -0.00002 0.00000 1.04832 D2 -1.04608 0.00000 0.00001 -0.00002 0.00000 -1.04608 D3 -3.14047 0.00000 0.00001 -0.00002 0.00000 -3.14047 D4 -3.14047 0.00000 0.00001 -0.00002 0.00000 -3.14047 D5 1.04832 0.00000 0.00001 -0.00002 0.00000 1.04832 D6 -1.04608 0.00000 0.00001 -0.00002 0.00000 -1.04608 D7 -1.04608 0.00000 0.00001 -0.00002 0.00000 -1.04608 D8 -3.14047 0.00000 0.00001 -0.00002 0.00000 -3.14047 D9 1.04832 0.00000 0.00001 -0.00002 0.00000 1.04832 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-4.037156D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0184 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0184 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2103 -DE/DX = -0.0002 ! ! R5 R(5,7) 1.2103 -DE/DX = -0.0002 ! ! R6 R(6,7) 1.2103 -DE/DX = -0.0002 ! ! R7 R(7,8) 1.6671 -DE/DX = 0.0001 ! ! A1 A(4,7,5) 113.8556 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8556 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.6203 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8556 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.6203 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.6203 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.9012 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.9012 -DE/DX = 0.0 ! ! A9 A(1,8,7) 110.999 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.9012 -DE/DX = 0.0 ! ! A11 A(2,8,7) 110.999 -DE/DX = 0.0 ! ! A12 A(3,8,7) 110.999 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 60.0643 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9357 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) -179.9357 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -179.9357 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0643 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -59.9357 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) -59.9357 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9357 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) 60.0643 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.281331 -0.534463 -0.930475 2 1 0 -2.280105 0.891484 -1.754239 3 1 0 -3.625312 0.417182 -0.931216 4 1 0 -0.845563 1.165126 0.364998 5 1 0 -2.502124 2.335825 0.365401 6 1 0 -2.501488 0.578994 1.379439 7 5 0 -2.051561 1.215968 0.453837 8 7 0 -2.607265 0.430105 -0.907331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646789 0.000000 3 H 1.646789 1.646789 0.000000 4 H 2.574546 2.573705 3.156992 0.000000 5 H 3.156992 2.574546 2.573705 2.028480 0.000000 6 H 2.573705 3.156992 2.574546 2.028480 2.028480 7 B 2.243462 2.243462 2.243462 1.210334 1.210334 8 N 1.018410 1.018410 1.018410 2.294051 2.294051 6 7 8 6 H 0.000000 7 B 1.210334 0.000000 8 N 2.294051 1.667083 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 0.086510 0.946830 1.095967 2 1 0 0.776724 -0.548335 1.095967 3 1 0 -0.863234 -0.398495 1.095967 4 1 0 1.063864 0.489664 -1.241568 5 1 0 -0.107870 -1.166165 -1.241568 6 1 0 -0.955993 0.676501 -1.241568 7 5 0 0.000000 0.000000 -0.936065 8 7 0 0.000000 0.000000 0.731018 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4555745 17.5153008 17.5153008 ********************************************************************** 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 -- -14.41346 -6.67466 -0.94757 -0.54806 -0.54806 Alpha occ. eigenvalues -- -0.50385 -0.34683 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10582 0.10582 0.18592 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24956 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78880 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88752 0.95639 0.95639 0.99937 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54939 1.54939 Alpha virt. eigenvalues -- 1.66113 1.76057 1.76057 2.00500 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27054 2.27054 2.29472 Alpha virt. eigenvalues -- 2.44317 2.44317 2.44817 2.69138 2.69138 Alpha virt. eigenvalues -- 2.72389 2.90692 2.90692 3.03972 3.16390 Alpha virt. eigenvalues -- 3.21832 3.21832 3.40167 3.40167 3.63741 Alpha virt. eigenvalues -- 4.11374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418818 -0.021341 -0.021341 -0.001440 0.003408 -0.001450 2 H -0.021341 0.418818 -0.021341 -0.001450 -0.001440 0.003408 3 H -0.021341 -0.021341 0.418818 0.003408 -0.001450 -0.001440 4 H -0.001440 -0.001450 0.003408 0.766826 -0.020020 -0.020020 5 H 0.003408 -0.001440 -0.001450 -0.020020 0.766826 -0.020020 6 H -0.001450 0.003408 -0.001440 -0.020020 -0.020020 0.766826 7 B -0.017584 -0.017584 -0.017584 0.417308 0.417308 0.417308 8 N 0.338572 0.338572 0.338572 -0.027582 -0.027582 -0.027582 7 8 1 H -0.017584 0.338572 2 H -0.017584 0.338572 3 H -0.017584 0.338572 4 H 0.417308 -0.027582 5 H 0.417308 -0.027582 6 H 0.417308 -0.027582 7 B 3.582410 0.183198 8 N 0.183198 6.475036 Mulliken charges: 1 1 H 0.302357 2 H 0.302357 3 H 0.302357 4 H -0.117030 5 H -0.117030 6 H -0.117030 7 B 0.035222 8 N -0.591204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315869 8 N 0.315869 Electronic spatial extent (au): = 117.9057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5664 Tot= 5.5664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5753 YY= -15.5753 ZZ= -16.1159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1802 YY= 0.1802 ZZ= -0.3604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4317 YYY= 1.5336 ZZZ= 18.3886 XYY= 0.4317 XXY= -1.5336 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3039 YYYY= -34.3039 ZZZZ= -106.6667 XXXY= 0.0000 XXXZ= -0.2100 YYYX= 0.0000 YYYZ= 0.7547 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5153 YYZZ= -23.5153 XXYZ= -0.7547 YYXZ= 0.2100 ZZXY= 0.0000 N-N= 4.044524904469D+01 E-N=-2.729765051488D+02 KE= 8.236711745866D+01 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\09-Oct- 2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Title Card Required\ \0,1\H,-2.2813313854,-0.5344629578,-0.9304754284\H,-2.2801048313,0.891 4842857,-1.7542393256\H,-3.6253123908,0.4171822037,-0.9312155344\H,-0. 8455625841,1.165126436,0.3649978978\H,-2.5021236776,2.3358252718,0.365 4007488\H,-2.5014879584,0.5789936878,1.3794386989\B,-2.0515608042,1.21 59676689,0.4538369398\N,-2.6072645348,0.4301047266,-0.9073306242\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-83.224689\RMSD=8.164e-09\RMSF=1.115 e-04\Dipole=-0.7300134,-1.0323676,-1.7881302\Quadrupole=0.0893219,0.04 46634,-0.1339852,-0.0631617,-0.1094003,-0.1547113\PG=C03 [C3(B1N1),X(H 6)]\\@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 1 minutes 25.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 9 14:55:01 2013.