Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103405/Gau-11793.inp" -scrdir="/home/scan-user-1/run/103405/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11794. 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 11-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8430642.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; -------------- ZA NH3BH3 OPTI -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.04491 -1.06194 H 0.90492 -0.52245 -1.06194 H -0.90492 -0.52245 -1.06194 H 0. -1.04473 1.22889 H 0.90477 0.52237 1.22889 H -0.90477 0.52237 1.22889 N 0. 0. -0.66684 B 0. 0. 0.83341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.1171 estimate D2E/DX2 ! ! R5 R(5,8) 1.1171 estimate D2E/DX2 ! ! R6 R(6,8) 1.1171 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.2019 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.2019 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7126 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.2019 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7126 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7126 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1792 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1792 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7342 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1792 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7342 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7342 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.044908 -1.061942 2 1 0 0.904916 -0.522454 -1.061942 3 1 0 -0.904916 -0.522454 -1.061942 4 1 0 0.000000 -1.044734 1.228893 5 1 0 0.904767 0.522367 1.228893 6 1 0 -0.904767 0.522367 1.228893 7 7 0 0.000000 0.000000 -0.666842 8 5 0 0.000000 0.000000 0.833408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809833 0.000000 3 H 1.809833 1.809833 0.000000 4 H 3.100730 2.517851 2.517851 0.000000 5 H 2.517851 2.517851 3.100730 1.809533 0.000000 6 H 2.517851 3.100730 2.517851 1.809533 1.809533 7 N 1.117110 1.117110 1.117110 2.164551 2.164551 8 B 2.164297 2.164297 2.164297 1.117085 1.117085 6 7 8 6 H 0.000000 7 N 2.164551 0.000000 8 B 1.117085 1.500250 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 1.044908 1.061942 2 1 0 -0.904916 -0.522454 1.061942 3 1 0 0.904916 -0.522454 1.061942 4 1 0 0.000000 -1.044734 -1.228893 5 1 0 -0.904767 0.522367 -1.228893 6 1 0 0.904767 0.522367 -1.228893 7 7 0 0.000000 0.000000 0.666842 8 5 0 0.000000 0.000000 -0.833408 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5591372 20.0977781 20.0977781 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.7278383143 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= 7.29D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.1836543417 A.U. after 12 cycles NFock= 12 Conv=0.45D-09 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43761 -6.62434 -0.92392 -0.52665 -0.52665 Alpha occ. eigenvalues -- -0.51882 -0.36537 -0.25517 -0.25517 Alpha virt. eigenvalues -- -0.00031 0.06733 0.06733 0.23257 0.24785 Alpha virt. eigenvalues -- 0.24785 0.29803 0.45130 0.45130 0.49984 Alpha virt. eigenvalues -- 0.67089 0.69328 0.69328 0.73654 0.75664 Alpha virt. eigenvalues -- 0.75664 0.86746 0.97677 0.97677 1.13714 Alpha virt. eigenvalues -- 1.20116 1.20116 1.43830 1.58537 1.58537 Alpha virt. eigenvalues -- 1.78194 1.94206 1.94206 1.95618 2.01279 Alpha virt. eigenvalues -- 2.01279 2.12770 2.25401 2.25401 2.34316 Alpha virt. eigenvalues -- 2.45717 2.45717 2.57979 2.68615 2.73394 Alpha virt. eigenvalues -- 2.73394 2.87496 2.87496 2.94167 3.25570 Alpha virt. eigenvalues -- 3.25570 3.28288 3.48946 3.48946 3.63274 Alpha virt. eigenvalues -- 4.07177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454151 -0.021385 -0.021385 0.005357 -0.003238 -0.003238 2 H -0.021385 0.454151 -0.021385 -0.003238 -0.003238 0.005357 3 H -0.021385 -0.021385 0.454151 -0.003238 0.005357 -0.003238 4 H 0.005357 -0.003238 -0.003238 0.747995 -0.017994 -0.017994 5 H -0.003238 -0.003238 0.005357 -0.017994 0.747995 -0.017994 6 H -0.003238 0.005357 -0.003238 -0.017994 -0.017994 0.747995 7 N 0.321695 0.321695 0.321695 -0.028899 -0.028899 -0.028899 8 B -0.033119 -0.033119 -0.033119 0.422637 0.422637 0.422637 7 8 1 H 0.321695 -0.033119 2 H 0.321695 -0.033119 3 H 0.321695 -0.033119 4 H -0.028899 0.422637 5 H -0.028899 0.422637 6 H -0.028899 0.422637 7 N 6.402898 0.250714 8 B 0.250714 3.638339 Mulliken charges: 1 1 H 0.301162 2 H 0.301162 3 H 0.301162 4 H -0.104626 5 H -0.104626 6 H -0.104626 7 N -0.531999 8 B -0.057607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371485 8 B -0.371485 Electronic spatial extent (au): = 109.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6588 Tot= 5.6588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9497 YY= -14.9497 ZZ= -16.1936 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4147 YY= 0.4147 ZZ= -0.8293 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9463 ZZZ= 15.5995 XYY= 0.0000 XXY= -1.9463 XXZ= 7.5299 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3505 YYYY= -31.3505 ZZZZ= -95.6036 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2098 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4502 XXZZ= -20.6864 YYZZ= -20.6864 XXYZ= -1.2098 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.172783831429D+01 E-N=-2.756676747576D+02 KE= 8.241629263738D+01 Symmetry A' KE= 7.832407133766D+01 Symmetry A" KE= 4.092221299718D+00 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 0.000000000 -0.058048944 0.015244323 2 1 -0.050271860 0.029024472 0.015244323 3 1 0.050271860 0.029024472 0.015244323 4 1 0.000000000 -0.052347219 0.011208356 5 1 0.045334021 0.026173609 0.011208356 6 1 -0.045334021 0.026173609 0.011208356 7 7 0.000000000 0.000000000 -0.096402021 8 5 0.000000000 0.000000000 0.017043983 ------------------------------------------------------------------- Cartesian Forces: Max 0.096402021 RMS 0.034753675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059688649 RMS 0.028236300 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05925 0.05925 0.05929 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31859 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.31861 0.32351 RFO step: Lambda=-6.01247115D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059960 RMS(Int)= 0.00110337 Iteration 2 RMS(Cart)= 0.00155568 RMS(Int)= 0.00020391 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00020390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020390 ClnCor: largest displacement from symmetrization is 2.37D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11103 -0.05969 0.00000 -0.11666 -0.11666 1.99438 R2 2.11103 -0.05969 0.00000 -0.11666 -0.11666 1.99438 R3 2.11103 -0.05969 0.00000 -0.11666 -0.11666 1.99438 R4 2.11098 0.05292 0.00000 0.10343 0.10343 2.21442 R5 2.11098 0.05292 0.00000 0.10343 0.10343 2.21442 R6 2.11098 0.05292 0.00000 0.10343 0.10343 2.21442 R7 2.83506 0.05067 0.00000 0.09776 0.09776 2.93282 A1 1.88848 -0.00661 0.00000 -0.02224 -0.02244 1.86604 A2 1.88848 -0.00661 0.00000 -0.02224 -0.02244 1.86604 A3 1.93230 0.00633 0.00000 0.02129 0.02106 1.95336 A4 1.88848 -0.00661 0.00000 -0.02224 -0.02244 1.86604 A5 1.93230 0.00633 0.00000 0.02129 0.02106 1.95336 A6 1.93230 0.00633 0.00000 0.02129 0.02106 1.95336 A7 1.88808 0.00849 0.00000 0.02854 0.02816 1.91624 A8 1.88808 0.00849 0.00000 0.02854 0.02816 1.91624 A9 1.93268 -0.00812 0.00000 -0.02730 -0.02768 1.90499 A10 1.88808 0.00849 0.00000 0.02854 0.02816 1.91624 A11 1.93268 -0.00812 0.00000 -0.02730 -0.02768 1.90499 A12 1.93268 -0.00812 0.00000 -0.02730 -0.02768 1.90499 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.059689 0.000015 NO RMS Force 0.028236 0.000010 NO Maximum Displacement 0.124387 0.000060 NO RMS Displacement 0.060118 0.000040 NO Predicted change in Energy=-3.073790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.979085 -1.082935 2 1 0 0.847912 -0.489542 -1.082935 3 1 0 -0.847912 -0.489542 -1.082935 4 1 0 0.000000 -1.106986 1.247389 5 1 0 0.958678 0.553493 1.247389 6 1 0 -0.958678 0.553493 1.247389 7 7 0 0.000000 0.000000 -0.688961 8 5 0 0.000000 0.000000 0.863020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695824 0.000000 3 H 1.695824 1.695824 0.000000 4 H 3.127636 2.555505 2.555505 0.000000 5 H 2.555505 2.555505 3.127636 1.917356 0.000000 6 H 2.555505 3.127636 2.555505 1.917356 1.917356 7 N 1.055378 1.055378 1.055378 2.230442 2.230442 8 B 2.178382 2.178382 2.178382 1.171818 1.171818 6 7 8 6 H 0.000000 7 N 2.230442 0.000000 8 B 1.171818 1.551981 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.979085 1.082143 2 1 0 -0.847912 -0.489542 1.082143 3 1 0 0.847912 -0.489542 1.082143 4 1 0 0.000000 -1.106986 -1.248182 5 1 0 -0.958678 0.553493 -1.248182 6 1 0 0.958678 0.553493 -1.248182 7 7 0 0.000000 0.000000 0.688169 8 5 0 0.000000 0.000000 -0.863813 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5337791 19.1471131 19.1471131 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.3775891750 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= 9.14D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2156564967 A.U. after 11 cycles NFock= 11 Conv=0.37D-09 -V/T= 2.0098 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 0.000000000 -0.024596817 0.008830584 2 1 -0.021301468 0.012298408 0.008830584 3 1 0.021301468 0.012298408 0.008830584 4 1 0.000000000 -0.020457078 0.000938453 5 1 0.017716349 0.010228539 0.000938453 6 1 -0.017716349 0.010228539 0.000938453 7 7 0.000000000 0.000000000 -0.054425171 8 5 0.000000000 0.000000000 0.025118062 ------------------------------------------------------------------- Cartesian Forces: Max 0.054425171 RMS 0.016955926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027933420 RMS 0.012306362 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05716 0.05716 0.06206 0.06206 Eigenvalues --- 0.15280 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16275 0.28459 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.31995 0.34161 RFO step: Lambda=-1.86983544D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70877. Iteration 1 RMS(Cart)= 0.04364765 RMS(Int)= 0.00175871 Iteration 2 RMS(Cart)= 0.00178486 RMS(Int)= 0.00085630 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00085629 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085629 ClnCor: largest displacement from symmetrization is 1.14D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99438 -0.02612 -0.08268 -0.00711 -0.08979 1.90459 R2 1.99438 -0.02612 -0.08268 -0.00711 -0.08979 1.90459 R3 1.99438 -0.02612 -0.08268 -0.00711 -0.08979 1.90459 R4 2.21442 0.01963 0.07331 -0.01248 0.06083 2.27525 R5 2.21442 0.01963 0.07331 -0.01248 0.06083 2.27525 R6 2.21442 0.01963 0.07331 -0.01248 0.06083 2.27525 R7 2.93282 0.02793 0.06929 0.03627 0.10556 3.03838 A1 1.86604 -0.00098 -0.01591 0.02006 0.00401 1.87004 A2 1.86604 -0.00098 -0.01591 0.02006 0.00401 1.87004 A3 1.95336 0.00091 0.01493 -0.01847 -0.00370 1.94966 A4 1.86604 -0.00098 -0.01591 0.02006 0.00401 1.87004 A5 1.95336 0.00091 0.01493 -0.01847 -0.00370 1.94966 A6 1.95336 0.00091 0.01493 -0.01847 -0.00370 1.94966 A7 1.91624 0.00645 0.01996 0.03074 0.04872 1.96496 A8 1.91624 0.00645 0.01996 0.03074 0.04872 1.96496 A9 1.90499 -0.00653 -0.01962 -0.03111 -0.05244 1.85255 A10 1.91624 0.00645 0.01996 0.03074 0.04872 1.96496 A11 1.90499 -0.00653 -0.01962 -0.03111 -0.05244 1.85255 A12 1.90499 -0.00653 -0.01962 -0.03111 -0.05244 1.85255 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.027933 0.000015 NO RMS Force 0.012306 0.000010 NO Maximum Displacement 0.093629 0.000060 NO RMS Displacement 0.043783 0.000040 NO Predicted change in Energy=-8.236159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936392 -1.079012 2 1 0 0.810939 -0.468196 -1.079012 3 1 0 -0.810939 -0.468196 -1.079012 4 1 0 0.000000 -1.156533 1.236366 5 1 0 1.001587 0.578266 1.236366 6 1 0 -1.001587 0.578266 1.236366 7 7 0 0.000000 0.000000 -0.706240 8 5 0 0.000000 0.000000 0.901600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621879 0.000000 3 H 1.621879 1.621879 0.000000 4 H 3.121107 2.548019 2.548019 0.000000 5 H 2.548019 2.548019 3.121107 2.003173 0.000000 6 H 2.548019 3.121107 2.548019 2.003173 2.003173 7 N 1.007863 1.007863 1.007863 2.260815 2.260815 8 B 2.190811 2.190811 2.190811 1.204008 1.204008 6 7 8 6 H 0.000000 7 N 2.260815 0.000000 8 B 1.204008 1.607840 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.936392 1.081033 2 1 0 -0.810939 -0.468196 1.081033 3 1 0 0.810939 -0.468196 1.081033 4 1 0 0.000000 -1.156533 -1.234344 5 1 0 -1.001587 0.578266 -1.234344 6 1 0 1.001587 0.578266 -1.234344 7 7 0 0.000000 0.000000 0.708261 8 5 0 0.000000 0.000000 -0.899579 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4840435 18.4346534 18.4346534 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.2026029045 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= 1.03D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2234673041 A.U. after 11 cycles NFock= 11 Conv=0.38D-09 -V/T= 2.0090 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 0.000000000 0.009991912 -0.002683621 2 1 0.008653249 -0.004995956 -0.002683621 3 1 -0.008653249 -0.004995956 -0.002683621 4 1 0.000000000 -0.003459749 -0.000303929 5 1 0.002996230 0.001729874 -0.000303929 6 1 -0.002996230 0.001729874 -0.000303929 7 7 0.000000000 0.000000000 -0.005348260 8 5 0.000000000 0.000000000 0.014310909 ------------------------------------------------------------------- Cartesian Forces: Max 0.014310909 RMS 0.004961154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013399122 RMS 0.004427949 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.81D-03 DEPred=-8.24D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 8.4853D-01 7.4634D-01 Trust test= 9.48D-01 RLast= 2.49D-01 DXMaxT set to 7.46D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05753 0.05753 0.06735 0.06735 Eigenvalues --- 0.13992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16296 0.25175 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.32667 0.45662 RFO step: Lambda=-1.64825619D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01622. Iteration 1 RMS(Cart)= 0.01458980 RMS(Int)= 0.00014376 Iteration 2 RMS(Cart)= 0.00018132 RMS(Int)= 0.00005215 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005215 ClnCor: largest displacement from symmetrization is 2.97D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90459 0.01028 0.00146 0.01906 0.02051 1.92510 R2 1.90459 0.01028 0.00146 0.01906 0.02051 1.92510 R3 1.90459 0.01028 0.00146 0.01906 0.02051 1.92510 R4 2.27525 0.00324 -0.00099 0.01927 0.01828 2.29353 R5 2.27525 0.00324 -0.00099 0.01927 0.01828 2.29353 R6 2.27525 0.00324 -0.00099 0.01927 0.01828 2.29353 R7 3.03838 0.01340 -0.00171 0.05242 0.05071 3.08909 A1 1.87004 0.00114 -0.00007 0.00591 0.00583 1.87588 A2 1.87004 0.00114 -0.00007 0.00591 0.00583 1.87588 A3 1.94966 -0.00106 0.00006 -0.00548 -0.00543 1.94423 A4 1.87004 0.00114 -0.00007 0.00591 0.00583 1.87588 A5 1.94966 -0.00106 0.00006 -0.00548 -0.00543 1.94423 A6 1.94966 -0.00106 0.00006 -0.00548 -0.00543 1.94423 A7 1.96496 0.00141 -0.00079 0.01330 0.01239 1.97735 A8 1.96496 0.00141 -0.00079 0.01330 0.01239 1.97735 A9 1.85255 -0.00163 0.00085 -0.01533 -0.01458 1.83797 A10 1.96496 0.00141 -0.00079 0.01330 0.01239 1.97735 A11 1.85255 -0.00163 0.00085 -0.01533 -0.01458 1.83797 A12 1.85255 -0.00163 0.00085 -0.01533 -0.01458 1.83797 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.013399 0.000015 NO RMS Force 0.004428 0.000010 NO Maximum Displacement 0.034720 0.000060 NO RMS Displacement 0.014529 0.000040 NO Predicted change in Energy=-8.292118D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.948509 -1.086343 2 1 0 0.821433 -0.474255 -1.086343 3 1 0 -0.821433 -0.474255 -1.086343 4 1 0 0.000000 -1.170623 1.240394 5 1 0 1.013789 0.585312 1.240394 6 1 0 -1.013789 0.585312 1.240394 7 7 0 0.000000 0.000000 -0.714704 8 5 0 0.000000 0.000000 0.919973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642866 0.000000 3 H 1.642866 1.642866 0.000000 4 H 3.147130 2.563862 2.563862 0.000000 5 H 2.563862 2.563862 3.147130 2.027579 0.000000 6 H 2.563862 3.147130 2.563862 2.027579 2.027579 7 N 1.018718 1.018718 1.018718 2.278764 2.278764 8 B 2.219228 2.219228 2.219228 1.213684 1.213684 6 7 8 6 H 0.000000 7 N 2.278764 0.000000 8 B 1.213684 1.634677 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.948509 1.089626 2 1 0 -0.821433 -0.474255 1.089626 3 1 0 0.821433 -0.474255 1.089626 4 1 0 0.000000 -1.170623 -1.237111 5 1 0 -1.013789 0.585312 -1.237111 6 1 0 1.013789 0.585312 -1.237111 7 7 0 0.000000 0.000000 0.717986 8 5 0 0.000000 0.000000 -0.916690 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6341983 17.9779018 17.9779018 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.7243969701 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= 1.08D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2244524918 A.U. after 11 cycles NFock= 11 Conv=0.16D-09 -V/T= 2.0102 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 0.000000000 0.000465537 0.000244411 2 1 0.000403167 -0.000232769 0.000244411 3 1 -0.000403167 -0.000232769 0.000244411 4 1 0.000000000 0.001132495 -0.000719681 5 1 -0.000980769 -0.000566247 -0.000719681 6 1 0.000980769 -0.000566247 -0.000719681 7 7 0.000000000 0.000000000 -0.007332873 8 5 0.000000000 0.000000000 0.008758681 ------------------------------------------------------------------- Cartesian Forces: Max 0.008758681 RMS 0.002386737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006599639 RMS 0.001351195 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.85D-04 DEPred=-8.29D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2552D+00 2.3481D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11265 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16281 0.21353 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.37457 0.45694 RFO step: Lambda=-2.01511573D-04 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.27169. Iteration 1 RMS(Cart)= 0.00673542 RMS(Int)= 0.00005745 Iteration 2 RMS(Cart)= 0.00004318 RMS(Int)= 0.00004369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004369 ClnCor: largest displacement from symmetrization is 1.85D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92510 0.00034 0.00557 -0.00538 0.00020 1.92529 R2 1.92510 0.00034 0.00557 -0.00538 0.00020 1.92529 R3 1.92510 0.00034 0.00557 -0.00538 0.00020 1.92529 R4 2.29353 -0.00128 0.00497 -0.00390 0.00106 2.29459 R5 2.29353 -0.00128 0.00497 -0.00390 0.00106 2.29459 R6 2.29353 -0.00128 0.00497 -0.00390 0.00106 2.29459 R7 3.08909 0.00660 0.01378 0.02577 0.03954 3.12864 A1 1.87588 0.00038 0.00158 0.00234 0.00392 1.87979 A2 1.87588 0.00038 0.00158 0.00234 0.00392 1.87979 A3 1.94423 -0.00036 -0.00148 -0.00219 -0.00368 1.94055 A4 1.87588 0.00038 0.00158 0.00234 0.00392 1.87979 A5 1.94423 -0.00036 -0.00148 -0.00219 -0.00368 1.94055 A6 1.94423 -0.00036 -0.00148 -0.00219 -0.00368 1.94055 A7 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A8 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A9 1.83797 -0.00054 -0.00396 -0.00488 -0.00893 1.82904 A10 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A11 1.83797 -0.00054 -0.00396 -0.00488 -0.00893 1.82904 A12 1.83797 -0.00054 -0.00396 -0.00488 -0.00893 1.82904 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.006600 0.000015 NO RMS Force 0.001351 0.000010 NO Maximum Displacement 0.024636 0.000060 NO RMS Displacement 0.006716 0.000040 NO Predicted change in Energy=-1.406185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.949967 -1.090779 2 1 0 0.822695 -0.474983 -1.090779 3 1 0 -0.822695 -0.474983 -1.090779 4 1 0 0.000000 -1.173980 1.243114 5 1 0 1.016697 0.586990 1.243114 6 1 0 -1.016697 0.586990 1.243114 7 7 0 0.000000 0.000000 -0.722592 8 5 0 0.000000 0.000000 0.933010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645390 0.000000 3 H 1.645390 1.645390 0.000000 4 H 3.155662 2.571474 2.571474 0.000000 5 H 2.571474 2.571474 3.155662 2.033394 0.000000 6 H 2.571474 3.155662 2.571474 2.033394 2.033394 7 N 1.018822 1.018822 1.018822 2.289592 2.289592 8 B 2.235656 2.235656 2.235656 1.214246 1.214246 6 7 8 6 H 0.000000 7 N 2.289592 0.000000 8 B 1.214246 1.655602 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.949967 1.094329 2 1 0 -0.822695 -0.474983 1.094329 3 1 0 0.822695 -0.474983 1.094329 4 1 0 0.000000 -1.173980 -1.239563 5 1 0 -1.016697 0.586990 -1.239563 6 1 0 1.016697 0.586990 -1.239563 7 7 0 0.000000 0.000000 0.726143 8 5 0 0.000000 0.000000 -0.929460 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2907313 17.6702978 17.6702978 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.5189483004 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 symmetry-blocked form, NReq=2594021. 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) = -83.2246393516 A.U. after 10 cycles NFock= 10 Conv=0.21D-09 -V/T= 2.0105 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 0.000000000 0.000003628 0.000202712 2 1 0.000003142 -0.000001814 0.000202712 3 1 -0.000003142 -0.000001814 0.000202712 4 1 0.000000000 0.001713964 -0.000476923 5 1 -0.001484336 -0.000856982 -0.000476923 6 1 0.001484336 -0.000856982 -0.000476923 7 7 0.000000000 0.000000000 -0.002840131 8 5 0.000000000 0.000000000 0.003662764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662764 RMS 0.001138363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002231996 RMS 0.000724196 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2552D+00 1.3595D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09127 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19502 0.31859 0.31859 0.31861 Eigenvalues --- 0.31861 0.35047 0.47060 RFO step: Lambda=-3.46832715D-05 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.47754. Iteration 1 RMS(Cart)= 0.00360476 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00001636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001636 ClnCor: largest displacement from symmetrization is 1.15D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92529 -0.00007 0.00009 -0.00005 0.00004 1.92534 R2 1.92529 -0.00007 0.00009 -0.00005 0.00004 1.92534 R3 1.92529 -0.00007 0.00009 -0.00005 0.00004 1.92534 R4 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R5 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R6 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28965 R7 3.12864 0.00223 0.01888 0.00224 0.02112 3.14975 A1 1.87979 0.00018 0.00187 0.00054 0.00241 1.88220 A2 1.87979 0.00018 0.00187 0.00054 0.00241 1.88220 A3 1.94055 -0.00017 -0.00176 -0.00051 -0.00227 1.93828 A4 1.87979 0.00018 0.00187 0.00054 0.00241 1.88220 A5 1.94055 -0.00017 -0.00176 -0.00051 -0.00227 1.93828 A6 1.94055 -0.00017 -0.00176 -0.00051 -0.00227 1.93828 A7 1.98468 0.00003 0.00350 -0.00070 0.00276 1.98743 A8 1.98468 0.00003 0.00350 -0.00070 0.00276 1.98743 A9 1.82904 -0.00003 -0.00426 0.00087 -0.00343 1.82562 A10 1.98468 0.00003 0.00350 -0.00070 0.00276 1.98743 A11 1.82904 -0.00003 -0.00426 0.00087 -0.00343 1.82562 A12 1.82904 -0.00003 -0.00426 0.00087 -0.00343 1.82562 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.002232 0.000015 NO RMS Force 0.000724 0.000010 NO Maximum Displacement 0.012354 0.000060 NO RMS Displacement 0.003605 0.000040 NO Predicted change in Energy=-3.621782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950823 -1.093267 2 1 0 0.823437 -0.475411 -1.093267 3 1 0 -0.823437 -0.475411 -1.093267 4 1 0 0.000000 -1.172505 1.244968 5 1 0 1.015420 0.586253 1.244968 6 1 0 -1.015420 0.586253 1.244968 7 7 0 0.000000 0.000000 -0.727231 8 5 0 0.000000 0.000000 0.939548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646873 0.000000 3 H 1.646873 1.646873 0.000000 4 H 3.158460 2.575138 2.575138 0.000000 5 H 2.575138 2.575138 3.158460 2.030839 0.000000 6 H 2.575138 3.158460 2.575138 2.030839 2.030839 7 N 1.018846 1.018846 1.018846 2.294415 2.294415 8 B 2.244192 2.244192 2.244192 1.211632 1.211632 6 7 8 6 H 0.000000 7 N 2.294415 0.000000 8 B 1.211632 1.666778 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950823 1.096724 2 1 0 -0.823437 -0.475411 1.096724 3 1 0 0.823437 -0.475411 1.096724 4 1 0 0.000000 -1.172505 -1.241511 5 1 0 -1.015420 0.586253 -1.241511 6 1 0 1.015420 0.586253 -1.241511 7 7 0 0.000000 0.000000 0.730688 8 5 0 0.000000 0.000000 -0.936090 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3497028 17.5133229 17.5133229 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4319956465 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246844298 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 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 0.000000000 -0.000247408 0.000140618 2 1 -0.000214262 0.000123704 0.000140618 3 1 0.000214262 0.000123704 0.000140618 4 1 0.000000000 0.000774241 -0.000177892 5 1 -0.000670512 -0.000387120 -0.000177892 6 1 0.000670512 -0.000387120 -0.000177892 7 7 0.000000000 0.000000000 -0.000534985 8 5 0.000000000 0.000000000 0.000646807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774241 RMS 0.000344045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794081 RMS 0.000277525 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.51D-05 DEPred=-3.62D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 1.2552D+00 7.4102D-02 Trust test= 1.24D+00 RLast= 2.47D-02 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08335 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16105 0.18850 0.27794 0.31859 0.31859 Eigenvalues --- 0.31861 0.31861 0.47995 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05878599D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22651 -0.22651 Iteration 1 RMS(Cart)= 0.00100579 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000093 ClnCor: largest displacement from symmetrization is 5.40D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R2 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R3 1.92534 -0.00028 0.00001 -0.00047 -0.00046 1.92488 R4 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R5 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R6 2.28965 -0.00079 -0.00112 -0.00189 -0.00301 2.28664 R7 3.14975 0.00011 0.00478 -0.00235 0.00243 3.15218 A1 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A2 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A3 1.93828 -0.00004 -0.00051 0.00008 -0.00044 1.93784 A4 1.88220 0.00004 0.00054 -0.00008 0.00046 1.88266 A5 1.93828 -0.00004 -0.00051 0.00008 -0.00044 1.93784 A6 1.93828 -0.00004 -0.00051 0.00008 -0.00044 1.93784 A7 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A8 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A9 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A10 1.98743 -0.00003 0.00062 -0.00057 0.00005 1.98748 A11 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 A12 1.82562 0.00003 -0.00078 0.00072 -0.00006 1.82556 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000794 0.000015 NO RMS Force 0.000278 0.000010 NO Maximum Displacement 0.002876 0.000060 NO RMS Displacement 0.001006 0.000040 NO Predicted change in Energy=-3.962111D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950757 -1.093417 2 1 0 0.823380 -0.475379 -1.093417 3 1 0 -0.823380 -0.475379 -1.093417 4 1 0 0.000000 -1.170983 1.245127 5 1 0 1.014101 0.585492 1.245127 6 1 0 -1.014101 0.585492 1.245127 7 7 0 0.000000 0.000000 -0.727886 8 5 0 0.000000 0.000000 0.940177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646760 0.000000 3 H 1.646760 1.646760 0.000000 4 H 3.157622 2.574998 2.574998 0.000000 5 H 2.574998 2.574998 3.157622 2.028203 0.000000 6 H 2.574998 3.157622 2.574998 2.028203 2.028203 7 N 1.018603 1.018603 1.018603 2.294338 2.294338 8 B 2.244871 2.244871 2.244871 1.210040 1.210040 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210040 1.668064 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950757 1.096796 2 1 0 -0.823380 -0.475379 1.096796 3 1 0 0.823380 -0.475379 1.096796 4 1 0 0.000000 -1.170983 -1.241749 5 1 0 -1.014101 0.585492 -1.241749 6 1 0 1.014101 0.585492 -1.241749 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936799 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686894 17.4993199 17.4993199 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4350190093 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246889162 A.U. after 8 cycles NFock= 8 Conv=0.14D-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 0.000000000 -0.000097568 0.000051823 2 1 -0.000084496 0.000048784 0.000051823 3 1 0.000084496 0.000048784 0.000051823 4 1 0.000000000 0.000114708 -0.000039934 5 1 -0.000099340 -0.000057354 -0.000039934 6 1 0.000099340 -0.000057354 -0.000039934 7 7 0.000000000 0.000000000 -0.000056783 8 5 0.000000000 0.000000000 0.000021116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114708 RMS 0.000059352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121070 RMS 0.000057208 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -4.49D-06 DEPred=-3.96D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-03 DXNew= 1.2552D+00 1.7726D-02 Trust test= 1.13D+00 RLast= 5.91D-03 DXMaxT set to 7.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08053 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16044 0.19835 0.23570 0.31859 0.31859 Eigenvalues --- 0.31861 0.31861 0.45678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.69664512D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26846 -0.32552 0.05706 Iteration 1 RMS(Cart)= 0.00029467 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 3.95D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R2 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R3 1.92488 -0.00011 -0.00013 -0.00013 -0.00025 1.92463 R4 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R5 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R6 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R7 3.15218 -0.00010 -0.00055 -0.00001 -0.00056 3.15162 A1 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A2 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A3 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A4 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A5 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A6 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A7 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A8 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A9 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A10 1.98748 0.00001 -0.00014 0.00017 0.00002 1.98750 A11 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A12 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000121 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000507 0.000060 NO RMS Displacement 0.000295 0.000040 NO Predicted change in Energy=-1.613112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950664 -1.093149 2 1 0 0.823299 -0.475332 -1.093149 3 1 0 -0.823299 -0.475332 -1.093149 4 1 0 0.000000 -1.170731 1.244867 5 1 0 1.013883 0.585366 1.244867 6 1 0 -1.013883 0.585366 1.244867 7 7 0 0.000000 0.000000 -0.727748 8 5 0 0.000000 0.000000 0.940017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646598 0.000000 3 H 1.646598 1.646598 0.000000 4 H 3.156998 2.574436 2.574436 0.000000 5 H 2.574436 2.574436 3.156998 2.027766 0.000000 6 H 2.574436 3.156998 2.574436 2.027766 2.027766 7 N 1.018469 1.018469 1.018469 2.293866 2.293866 8 B 2.244444 2.244444 2.244444 1.209771 1.209771 6 7 8 6 H 0.000000 7 N 2.293866 0.000000 8 B 1.209771 1.667766 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950664 1.096538 2 1 0 -0.823299 -0.475332 1.096538 3 1 0 0.823299 -0.475332 1.096538 4 1 0 0.000000 -1.170731 -1.241478 5 1 0 -1.013883 0.585366 -1.241478 6 1 0 1.013883 0.585366 -1.241478 7 7 0 0.000000 0.000000 0.731137 8 5 0 0.000000 0.000000 -0.936629 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934910 17.5060011 17.5060011 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4421953240 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246890864 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 0.000000000 0.000002854 0.000003671 2 1 0.000002471 -0.000001427 0.000003671 3 1 -0.000002471 -0.000001427 0.000003671 4 1 0.000000000 0.000001325 0.000002021 5 1 -0.000001148 -0.000000663 0.000002021 6 1 0.000001148 -0.000000663 0.000002021 7 7 0.000000000 0.000000000 -0.000000096 8 5 0.000000000 0.000000000 -0.000016980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016980 RMS 0.000003930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010916 RMS 0.000003166 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 2 3 4 5 6 7 8 DE= -1.70D-07 DEPred=-1.61D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.16D-03 DXMaxT set to 7.46D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08149 0.15641 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19191 0.23587 0.31859 0.31859 Eigenvalues --- 0.31861 0.31861 0.45190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.96591 0.05408 -0.02768 0.00769 Iteration 1 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.40D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15162 -0.00001 -0.00009 -0.00001 -0.00010 3.15152 A1 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A2 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A3 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A4 1.88275 0.00000 -0.00001 0.00003 0.00002 1.88277 A5 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A6 1.93775 0.00000 0.00001 -0.00003 -0.00002 1.93773 A7 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A8 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A9 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A10 1.98750 0.00000 -0.00002 -0.00001 -0.00003 1.98748 A11 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 A12 1.82553 0.00000 0.00003 0.00001 0.00003 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000092 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-1.125028D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950671 -1.093127 2 1 0 0.823306 -0.475336 -1.093127 3 1 0 -0.823306 -0.475336 -1.093127 4 1 0 0.000000 -1.170719 1.244858 5 1 0 1.013873 0.585360 1.244858 6 1 0 -1.013873 0.585360 1.244858 7 7 0 0.000000 0.000000 -0.727742 8 5 0 0.000000 0.000000 0.939969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646611 0.000000 3 H 1.646611 1.646611 0.000000 4 H 3.156972 2.574406 2.574406 0.000000 5 H 2.574406 2.574406 3.156972 2.027745 0.000000 6 H 2.574406 3.156972 2.574406 2.027745 2.027745 7 N 1.018470 1.018470 1.018470 2.293847 2.293847 8 B 2.244383 2.244383 2.244383 1.209769 1.209769 6 7 8 6 H 0.000000 7 N 2.293847 0.000000 8 B 1.209769 1.667711 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950671 1.096507 2 1 0 -0.823306 -0.475336 1.096507 3 1 0 0.823306 -0.475336 1.096507 4 1 0 0.000000 -1.170719 -1.241478 5 1 0 -1.013873 0.585360 -1.241478 6 1 0 1.013873 0.585360 -1.241478 7 7 0 0.000000 0.000000 0.731122 8 5 0 0.000000 0.000000 -0.936589 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939578 17.5068202 17.5068202 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4427133273 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. 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) = -83.2246890876 A.U. after 6 cycles NFock= 6 Conv=0.28D-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 0.000000000 0.000000768 0.000001793 2 1 0.000000665 -0.000000384 0.000001793 3 1 -0.000000665 -0.000000384 0.000001793 4 1 0.000000000 -0.000000639 0.000000410 5 1 0.000000553 0.000000319 0.000000410 6 1 -0.000000553 0.000000319 0.000000410 7 7 0.000000000 0.000000000 -0.000004061 8 5 0.000000000 0.000000000 -0.000002548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004061 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001873 RMS 0.000000922 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.26D-09 DEPred=-1.13D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.36D-04 DXMaxT set to 7.46D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05873 0.05873 0.06999 0.06999 Eigenvalues --- 0.08747 0.12668 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18644 0.24008 0.31859 0.31859 Eigenvalues --- 0.31861 0.31861 0.45238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.56380 -0.53176 -0.04654 0.01908 -0.00457 Iteration 1 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.53D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15152 0.00000 -0.00002 0.00000 -0.00001 3.15150 A1 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A2 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A3 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A4 1.88277 0.00000 0.00002 0.00000 0.00002 1.88279 A5 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A6 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93772 A7 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000023 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-8.849071D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8748 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8748 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.024 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8748 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.024 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.024 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.874 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.874 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5972 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.874 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5972 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5972 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950671 -1.093127 2 1 0 0.823306 -0.475336 -1.093127 3 1 0 -0.823306 -0.475336 -1.093127 4 1 0 0.000000 -1.170719 1.244858 5 1 0 1.013873 0.585360 1.244858 6 1 0 -1.013873 0.585360 1.244858 7 7 0 0.000000 0.000000 -0.727742 8 5 0 0.000000 0.000000 0.939969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646611 0.000000 3 H 1.646611 1.646611 0.000000 4 H 3.156972 2.574406 2.574406 0.000000 5 H 2.574406 2.574406 3.156972 2.027745 0.000000 6 H 2.574406 3.156972 2.574406 2.027745 2.027745 7 N 1.018470 1.018470 1.018470 2.293847 2.293847 8 B 2.244383 2.244383 2.244383 1.209769 1.209769 6 7 8 6 H 0.000000 7 N 2.293847 0.000000 8 B 1.209769 1.667711 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.950671 1.096507 2 1 0 -0.823306 -0.475336 1.096507 3 1 0 0.823306 -0.475336 1.096507 4 1 0 0.000000 -1.170719 -1.241478 5 1 0 -1.013873 0.585360 -1.241478 6 1 0 1.013873 0.585360 -1.241478 7 7 0 0.000000 0.000000 0.731122 8 5 0 0.000000 0.000000 -0.936589 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939578 17.5068202 17.5068202 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27049 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001442 2 H -0.021358 0.418944 -0.021358 -0.001442 -0.001442 0.003405 3 H -0.021358 -0.021358 0.418944 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338531 -0.017553 2 H 0.338531 -0.017553 3 H 0.338531 -0.017553 4 H -0.027570 0.417381 5 H -0.027570 0.417381 6 H -0.027570 0.417381 7 N 6.475573 0.182972 8 B 0.182972 3.582081 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591428 8 B 0.035464 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315387 8 B -0.315387 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5736 YY= -15.5736 ZZ= -16.1084 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1783 YY= 0.1783 ZZ= -0.3566 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3854 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6761 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044271332729D+01 E-N=-2.729731614195D+02 KE= 8.236808866644D+01 Symmetry A' KE= 7.822526436742D+01 Symmetry A" KE= 4.142824299020D+00 1\1\GINC-CX1-27-1-2\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\11-Dec-2 014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine scf=conver=9\\ZA NH3BH3 OPTI\\0,1\H,-0.0000000019,0.9506713872 ,-1.0931268516\H,0.8233055729,-0.4753356919,-1.0931268516\H,-0.8233055 71,-0.4753356953,-1.0931268516\H,0.0000000024,-1.170719297,1.244858297 9\H,1.0138726508,0.5853596506,1.2448582979\H,-1.0138726531,0.585359646 5,1.2448582979\N,0.,0.,-0.7277421517\B,0.,0.,0.9399689193\\Version=ES6 4L-G09RevD.01\State=1-A1\HF=-83.2246891\RMSD=2.841e-10\RMSF=1.227e-06\ Dipole=0.,0.,-2.1893032\Quadrupole=0.1325481,0.1325481,-0.2650962,0.,0 .,0.\PG=C03V [C3(B1N1),3SGV(H2)]\\@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 1 minutes 26.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Thu Dec 11 18:01:14 2014.