Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69563/Gau-11413.inp -scrdir=/home/scan-user-1/run/69563/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11414. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3655078.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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 2.16038 1.2473 0. H 0. 2.4946 0. H -2.16038 1.2473 0. H -2.16038 -1.2473 0. H 0. -2.4946 0. H 2.16038 -1.2473 0. B 1.20811 -0.6975 0. B -1.20811 -0.6975 0. B 0. 1.39501 0. N 0. -1.395 0. N -1.20811 0.6975 0. N 1.20811 0.6975 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.0996 estimate D2E/DX2 ! ! R2 R(2,9) 1.0996 estimate D2E/DX2 ! ! R3 R(3,11) 1.0996 estimate D2E/DX2 ! ! R4 R(4,8) 1.0996 estimate D2E/DX2 ! ! R5 R(5,10) 1.0996 estimate D2E/DX2 ! ! R6 R(6,7) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.395 estimate D2E/DX2 ! ! R8 R(7,12) 1.395 estimate D2E/DX2 ! ! R9 R(8,10) 1.395 estimate D2E/DX2 ! ! R10 R(8,11) 1.395 estimate D2E/DX2 ! ! R11 R(9,11) 1.395 estimate D2E/DX2 ! ! R12 R(9,12) 1.395 estimate D2E/DX2 ! ! A1 A(6,7,10) 120.0001 estimate D2E/DX2 ! ! A2 A(6,7,12) 120.0001 estimate D2E/DX2 ! ! A3 A(10,7,12) 119.9999 estimate D2E/DX2 ! ! A4 A(4,8,10) 120.0001 estimate D2E/DX2 ! ! A5 A(4,8,11) 120.0001 estimate D2E/DX2 ! ! A6 A(10,8,11) 119.9999 estimate D2E/DX2 ! ! A7 A(2,9,11) 120.0001 estimate D2E/DX2 ! ! A8 A(2,9,12) 120.0001 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9999 estimate D2E/DX2 ! ! A10 A(5,10,7) 119.9999 estimate D2E/DX2 ! ! A11 A(5,10,8) 119.9999 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0001 estimate D2E/DX2 ! ! A13 A(3,11,8) 119.9999 estimate D2E/DX2 ! ! A14 A(3,11,9) 119.9999 estimate D2E/DX2 ! ! A15 A(8,11,9) 120.0001 estimate D2E/DX2 ! ! A16 A(1,12,7) 119.9999 estimate D2E/DX2 ! ! A17 A(1,12,9) 119.9999 estimate D2E/DX2 ! ! A18 A(7,12,9) 120.0001 estimate D2E/DX2 ! ! D1 D(6,7,10,5) 0.0 estimate D2E/DX2 ! ! D2 D(6,7,10,8) 180.0 estimate D2E/DX2 ! ! D3 D(12,7,10,5) 180.0 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0 estimate D2E/DX2 ! ! D5 D(6,7,12,1) 0.0 estimate D2E/DX2 ! ! D6 D(6,7,12,9) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,12,1) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0 estimate D2E/DX2 ! ! D9 D(4,8,10,5) 0.0 estimate D2E/DX2 ! ! D10 D(4,8,10,7) 180.0 estimate D2E/DX2 ! ! D11 D(11,8,10,5) 180.0 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,8,11,3) 0.0 estimate D2E/DX2 ! ! D14 D(4,8,11,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,8,11,3) 180.0 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0 estimate D2E/DX2 ! ! D17 D(2,9,11,3) 0.0 estimate D2E/DX2 ! ! D18 D(2,9,11,8) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,11,3) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,11,8) 0.0 estimate D2E/DX2 ! ! D21 D(2,9,12,1) 0.0 estimate D2E/DX2 ! ! D22 D(2,9,12,7) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,12,1) 180.0 estimate D2E/DX2 ! ! D24 D(11,9,12,7) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160383 1.247298 0.000000 2 1 0 0.000000 2.494598 0.000000 3 1 0 -2.160383 1.247298 0.000000 4 1 0 -2.160385 -1.247299 0.000000 5 1 0 0.000000 -2.494596 0.000000 6 1 0 2.160385 -1.247299 0.000000 7 5 0 1.208110 -0.697503 0.000000 8 5 0 -1.208110 -0.697503 0.000000 9 5 0 0.000000 1.395005 0.000000 10 7 0 0.000000 -1.395004 0.000000 11 7 0 -1.208109 0.697502 0.000000 12 7 0 1.208109 0.697502 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494597 0.000000 3 H 4.320767 2.494597 0.000000 4 H 4.989193 4.320770 2.494597 0.000000 5 H 4.320767 4.989193 4.320767 2.494597 0.000000 6 H 2.494597 4.320770 4.989193 4.320770 2.494597 7 B 2.165427 3.413068 3.889601 3.413068 2.165427 8 B 3.889601 3.413068 2.165427 1.099592 2.165427 9 B 2.165427 1.099592 2.165427 3.413068 3.889601 10 N 3.413065 3.889601 3.413065 2.165428 1.099592 11 N 3.413065 2.165428 1.099592 2.165428 3.413065 12 N 1.099592 2.165428 3.413065 3.889601 3.413065 6 7 8 9 10 6 H 0.000000 7 B 1.099592 0.000000 8 B 3.413068 2.416220 0.000000 9 B 3.413068 2.416220 2.416220 0.000000 10 N 2.165428 1.395004 1.395004 2.790009 0.000000 11 N 3.889601 2.790009 1.395004 1.395004 2.416217 12 N 2.165428 1.395004 2.790009 1.395004 2.416217 11 12 11 N 0.000000 12 N 2.416217 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.160383 -1.247298 0.000000 2 1 0 0.000000 -2.494598 0.000000 3 1 0 -2.160383 -1.247298 0.000000 4 1 0 -2.160385 1.247299 0.000000 5 1 0 0.000000 2.494596 0.000000 6 1 0 2.160385 1.247299 0.000000 7 5 0 1.208110 0.697503 0.000000 8 5 0 -1.208110 0.697503 0.000000 9 5 0 0.000000 -1.395005 0.000000 10 7 0 0.000000 1.395004 0.000000 11 7 0 -1.208109 -0.697502 0.000000 12 7 0 1.208109 -0.697502 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035607 5.5035607 2.7517804 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.5031467577 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E") (E") (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1") (A2") (A1') (E") (E") (E") (E") (E') (E') (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (A2") (A1') (E") (E") (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. 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. Keep R1 ints in memory in canonical form, NReq=27463306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643811521 A.U. after 11 cycles Convg = 0.6517D-08 -V/T = 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31516 -14.31516 -14.31516 -6.72238 -6.72237 Alpha occ. eigenvalues -- -6.72237 -0.89038 -0.82752 -0.82752 -0.53977 Alpha occ. eigenvalues -- -0.52465 -0.52465 -0.43622 -0.43199 -0.43199 Alpha occ. eigenvalues -- -0.38973 -0.36795 -0.31462 -0.31462 -0.27701 Alpha occ. eigenvalues -- -0.27701 Alpha virt. eigenvalues -- 0.03662 0.03662 0.05604 0.09775 0.09775 Alpha virt. eigenvalues -- 0.13944 0.18930 0.21996 0.21996 0.25081 Alpha virt. eigenvalues -- 0.29747 0.29747 0.31255 0.36647 0.36647 Alpha virt. eigenvalues -- 0.42460 0.42460 0.43001 0.47721 0.48276 Alpha virt. eigenvalues -- 0.48276 0.58171 0.58171 0.68626 0.71747 Alpha virt. eigenvalues -- 0.78017 0.78017 0.79157 0.79157 0.80883 Alpha virt. eigenvalues -- 0.80883 0.82752 0.89475 0.92633 0.92927 Alpha virt. eigenvalues -- 0.92927 1.02328 1.09157 1.09157 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22403 1.23335 1.23335 1.29134 Alpha virt. eigenvalues -- 1.29134 1.30205 1.31430 1.31430 1.45587 Alpha virt. eigenvalues -- 1.45587 1.51669 1.69800 1.78311 1.78311 Alpha virt. eigenvalues -- 1.88310 1.88310 1.88339 1.88339 1.94705 Alpha virt. eigenvalues -- 1.94942 1.94942 2.01142 2.18262 2.18262 Alpha virt. eigenvalues -- 2.28927 2.28927 2.29466 2.34597 2.38513 Alpha virt. eigenvalues -- 2.38513 2.38860 2.40602 2.40602 2.49021 Alpha virt. eigenvalues -- 2.54059 2.54059 2.54244 2.55878 2.55878 Alpha virt. eigenvalues -- 2.72634 2.77351 2.77351 2.91703 2.93581 Alpha virt. eigenvalues -- 2.93581 3.16916 3.16916 3.17986 3.21044 Alpha virt. eigenvalues -- 3.50240 3.50240 3.61413 3.61413 3.64339 Alpha virt. eigenvalues -- 4.11391 4.19291 4.19291 4.26980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470677 -0.005333 -0.000093 0.000014 -0.000093 -0.005333 2 H -0.005333 0.798129 -0.005333 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005333 0.470677 -0.005333 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005333 0.798129 -0.005333 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005333 0.470677 -0.005333 6 H -0.005333 -0.000221 0.000014 -0.000221 -0.005333 0.798129 7 B -0.029167 0.004380 0.001016 0.004380 -0.029167 0.380278 8 B 0.001016 0.004380 -0.029167 0.380278 -0.029167 0.004380 9 B -0.029167 0.380278 -0.029167 0.004380 0.001016 0.004380 10 N 0.002079 -0.000056 0.002079 -0.045357 0.342411 -0.045357 11 N 0.002079 -0.045357 0.342411 -0.045357 0.002079 -0.000056 12 N 0.342411 -0.045357 0.002079 -0.000056 0.002079 -0.045357 7 8 9 10 11 12 1 H -0.029167 0.001016 -0.029167 0.002079 0.002079 0.342411 2 H 0.004380 0.004380 0.380278 -0.000056 -0.045357 -0.045357 3 H 0.001016 -0.029167 -0.029167 0.002079 0.342411 0.002079 4 H 0.004380 0.380278 0.004380 -0.045357 -0.045357 -0.000056 5 H -0.029167 -0.029167 0.001016 0.342411 0.002079 0.002079 6 H 0.380278 0.004380 0.004380 -0.045357 -0.000056 -0.045357 7 B 3.484341 -0.011219 -0.011219 0.479238 -0.022882 0.479238 8 B -0.011219 3.484341 -0.011219 0.479238 0.479238 -0.022882 9 B -0.011219 -0.011219 3.484341 -0.022882 0.479238 0.479238 10 N 0.479238 0.479238 -0.022882 6.286882 -0.020940 -0.020940 11 N -0.022882 0.479238 0.479238 -0.020940 6.286882 -0.020940 12 N 0.479238 -0.022882 0.479238 -0.020940 -0.020940 6.286882 Mulliken atomic charges: 1 1 H 0.250911 2 H -0.085302 3 H 0.250911 4 H -0.085302 5 H 0.250911 6 H -0.085302 7 B 0.270784 8 B 0.270784 9 B 0.270784 10 N -0.436393 11 N -0.436393 12 N -0.436393 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185483 8 B 0.185483 9 B 0.185483 10 N -0.185483 11 N -0.185483 12 N -0.185483 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.6788 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3457 YY= -32.3457 ZZ= -36.4052 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3532 YY= 1.3532 ZZ= -2.7063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 15.9102 ZZZ= 0.0000 XYY= 0.0000 XXY= -15.9102 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5823 YYYY= -278.5823 ZZZZ= -35.7162 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -92.8608 XXZZ= -58.7323 YYZZ= -58.7323 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.015031467577D+02 E-N=-9.674954468096D+02 KE= 2.408032759483D+02 Symmetry A1 KE= 1.514416879377D+02 Symmetry A2 KE= 2.965079099266D+00 Symmetry B1 KE= 8.114715855758D+01 Symmetry B2 KE= 5.249350353764D+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 -0.053826501 -0.031076745 0.000000000 2 1 0.000000000 0.058719008 0.000000000 3 1 0.053826501 -0.031076745 0.000000000 4 1 -0.050852153 -0.029359504 0.000000000 5 1 0.000000000 0.062153490 0.000000000 6 1 0.050852153 -0.029359504 0.000000000 7 5 -0.003960338 0.002286502 0.000000000 8 5 0.003960338 0.002286502 0.000000000 9 5 0.000000000 -0.004573004 0.000000000 10 7 0.000000000 -0.070686503 0.000000000 11 7 -0.061216307 0.035343251 0.000000000 12 7 0.061216307 0.035343251 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070686503 RMS 0.032052655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062153490 RMS 0.023186365 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33727 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.33727 0.42117 Eigenvalues --- 0.42117 0.46459 0.46459 0.46459 0.46459 RFO step: Lambda=-6.91704282D-02 EMin= 2.28716382D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04846999 RMS(Int)= 0.00021391 Iteration 2 RMS(Cart)= 0.00021819 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.88D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R2 2.07793 0.05872 0.00000 0.10578 0.10578 2.18371 R3 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R4 2.07793 0.05872 0.00000 0.10578 0.10578 2.18371 R5 2.07793 -0.06215 0.00000 -0.11197 -0.11197 1.96596 R6 2.07793 0.05872 0.00000 0.10578 0.10578 2.18371 R7 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 R8 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 R9 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 R10 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 R11 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 R12 2.63618 0.03134 0.00000 0.04299 0.04299 2.67917 A1 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A2 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A3 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06510 A4 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A5 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A6 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06510 A7 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A8 2.09440 0.00579 0.00000 0.01465 0.01465 2.10905 A9 2.09439 -0.01157 0.00000 -0.02930 -0.02930 2.06510 A10 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A11 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A12 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A13 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A14 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A15 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 A16 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A17 2.09439 -0.00579 0.00000 -0.01465 -0.01465 2.07975 A18 2.09440 0.01157 0.00000 0.02930 0.02930 2.12370 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.062153 0.000450 NO RMS Force 0.023186 0.000300 NO Maximum Displacement 0.171148 0.001800 NO RMS Displacement 0.048543 0.001200 NO Predicted change in Energy=-3.521797D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.118256 1.222975 0.000000 2 1 0 0.000000 2.585165 0.000000 3 1 0 -2.118256 1.222975 0.000000 4 1 0 -2.238819 -1.292583 0.000000 5 1 0 0.000000 -2.445951 0.000000 6 1 0 2.238819 -1.292583 0.000000 7 5 0 1.238065 -0.714797 0.000000 8 5 0 -1.238065 -0.714797 0.000000 9 5 0 0.000000 1.429594 0.000000 10 7 0 0.000000 -1.405612 0.000000 11 7 0 -1.217295 0.702806 0.000000 12 7 0 1.217295 0.702806 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518446 0.000000 3 H 4.236511 2.518446 0.000000 4 H 5.031116 4.477638 2.518446 0.000000 5 H 4.236511 5.031116 4.236511 2.518446 0.000000 6 H 2.518446 4.477638 5.031116 4.477638 2.518446 7 B 2.128309 3.524565 3.875545 3.524565 2.128309 8 B 3.875545 3.524565 2.128309 1.155571 2.128309 9 B 2.128309 1.155571 2.128309 3.524565 3.875545 10 N 3.375867 3.990777 3.375867 2.241670 1.040339 11 N 3.375867 2.241670 1.040339 2.241670 3.375867 12 N 1.040339 2.241670 3.375867 3.990777 3.375867 6 7 8 9 10 6 H 0.000000 7 B 1.155571 0.000000 8 B 3.524565 2.476130 0.000000 9 B 3.524565 2.476130 2.476130 0.000000 10 N 2.241670 1.417755 1.417755 2.835206 0.000000 11 N 3.990777 2.835206 1.417755 1.417755 2.434591 12 N 2.241670 1.417755 2.835206 1.417755 2.434591 11 12 11 N 0.000000 12 N 2.434591 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.118256 -1.222975 0.000000 2 1 0 0.000000 -2.585165 0.000000 3 1 0 -2.118256 -1.222975 0.000000 4 1 0 -2.238819 1.292583 0.000000 5 1 0 0.000000 2.445951 0.000000 6 1 0 2.238819 1.292583 0.000000 7 5 0 1.238065 0.714797 0.000000 8 5 0 -1.238065 0.714797 0.000000 9 5 0 0.000000 -1.429594 0.000000 10 7 0 0.000000 1.405612 0.000000 11 7 0 -1.217295 -0.702806 0.000000 12 7 0 1.217295 -0.702806 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537465 5.3537465 2.6768732 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1109617588 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 Initial guess read from the read-write file. 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A2") (A1") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (E') (E') (A2') (A2") (E") (E") (A1') (E') (E') (A2') (E') (E') (A1") (E") (E") (A2") (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A1') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=27463306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678815815 A.U. after 10 cycles Convg = 0.7440D-08 -V/T = 2.0089 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 -0.022075712 -0.012745418 0.000000000 2 1 0.000000000 0.021120526 0.000000000 3 1 0.022075712 -0.012745418 0.000000000 4 1 -0.018290912 -0.010560263 0.000000000 5 1 0.000000000 0.025490837 0.000000000 6 1 0.018290912 -0.010560263 0.000000000 7 5 -0.001281434 0.000739836 0.000000000 8 5 0.001281434 0.000739836 0.000000000 9 5 0.000000000 -0.001479672 0.000000000 10 7 0.000000000 -0.026945653 0.000000000 11 7 -0.023335620 0.013472827 0.000000000 12 7 0.023335620 0.013472827 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026945653 RMS 0.012329224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025490837 RMS 0.008767639 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.94D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 56746460 trying DSYEV. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22174 0.32687 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.34818 0.42230 Eigenvalues --- 0.42230 0.46459 0.46459 0.46459 0.46939 RFO step: Lambda=-1.64301478D-04 EMin= 2.28716382D-02 Quartic linear search produced a step of 0.59667. Iteration 1 RMS(Cart)= 0.02878483 RMS(Int)= 0.00007156 Iteration 2 RMS(Cart)= 0.00007769 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.03D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96596 -0.02549 -0.06681 -0.00934 -0.07615 1.88980 R2 2.18371 0.02112 0.06312 -0.00519 0.05793 2.24164 R3 1.96596 -0.02549 -0.06681 -0.00934 -0.07615 1.88980 R4 2.18371 0.02112 0.06312 -0.00519 0.05793 2.24164 R5 1.96596 -0.02549 -0.06681 -0.00934 -0.07615 1.88980 R6 2.18371 0.02112 0.06312 -0.00519 0.05793 2.24164 R7 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 R8 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 R9 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 R10 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 R11 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 R12 2.67917 0.01062 0.02565 -0.00409 0.02156 2.70073 A1 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A2 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A3 2.06510 -0.00455 -0.01748 -0.00105 -0.01853 2.04656 A4 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A5 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A6 2.06510 -0.00455 -0.01748 -0.00105 -0.01853 2.04656 A7 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A8 2.10905 0.00227 0.00874 0.00053 0.00927 2.11831 A9 2.06510 -0.00455 -0.01748 -0.00105 -0.01853 2.04656 A10 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A11 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A12 2.12370 0.00455 0.01748 0.00105 0.01853 2.14223 A13 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A14 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A15 2.12370 0.00455 0.01748 0.00105 0.01853 2.14223 A16 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A17 2.07975 -0.00227 -0.00874 -0.00053 -0.00927 2.07048 A18 2.12370 0.00455 0.01748 0.00105 0.01853 2.14223 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025491 0.000450 NO RMS Force 0.008768 0.000300 NO Maximum Displacement 0.093634 0.001800 NO RMS Displacement 0.028812 0.001200 NO Predicted change in Energy=-5.948112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.086311 1.204532 0.000000 2 1 0 0.000000 2.634714 0.000000 3 1 0 -2.086311 1.204532 0.000000 4 1 0 -2.281729 -1.317357 0.000000 5 1 0 0.000000 -2.409065 0.000000 6 1 0 2.281729 -1.317357 0.000000 7 5 0 1.254427 -0.724244 0.000000 8 5 0 -1.254427 -0.724244 0.000000 9 5 0 0.000000 1.448488 0.000000 10 7 0 0.000000 -1.409023 0.000000 11 7 0 -1.220250 0.704512 0.000000 12 7 0 1.220250 0.704512 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529449 0.000000 3 H 4.172622 2.529449 0.000000 4 H 5.043779 4.563459 2.529449 0.000000 5 H 4.172622 5.043779 4.172622 2.529449 0.000000 6 H 2.529449 4.563459 5.043779 4.563459 2.529449 7 B 2.100526 3.585553 3.857553 3.585553 2.100526 8 B 3.857553 3.585553 2.100526 1.186226 2.100526 9 B 2.100526 1.186226 2.100526 3.585553 3.857553 10 N 3.344154 4.043737 3.344154 2.283570 1.000042 11 N 3.344154 2.283570 1.000042 2.283570 3.344154 12 N 1.000042 2.283570 3.344154 4.043737 3.344154 6 7 8 9 10 6 H 0.000000 7 B 1.186226 0.000000 8 B 3.585553 2.508855 0.000000 9 B 3.585553 2.508855 2.508855 0.000000 10 N 2.283570 1.429164 1.429164 2.857511 0.000000 11 N 4.043737 2.857511 1.429164 1.429164 2.440500 12 N 2.283570 1.429164 2.857511 1.429164 2.440500 11 12 11 N 0.000000 12 N 2.440500 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.086311 -1.204532 0.000000 2 1 0 0.000000 -2.634714 0.000000 3 1 0 -2.086311 -1.204532 0.000000 4 1 0 -2.281729 1.317357 0.000000 5 1 0 0.000000 2.409065 0.000000 6 1 0 2.281729 1.317357 0.000000 7 5 0 1.254427 0.724244 0.000000 8 5 0 -1.254427 0.724244 0.000000 9 5 0 0.000000 -1.448488 0.000000 10 7 0 0.000000 1.409023 0.000000 11 7 0 -1.220250 -0.704512 0.000000 12 7 0 1.220250 -0.704512 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854397 5.2854397 2.6427199 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1671741848 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 Initial guess read from the read-write file. 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A2") (A1') (E") (E") (E') (E') (A1') (E") (E") (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A2') (A1") (E') (E') (E") (E") (A2") (E') (E') (E') (E') (A1') (A2') (A1') (E') (E') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=27463306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684221780 A.U. after 10 cycles Convg = 0.5634D-08 -V/T = 2.0092 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 0.007649654 0.004416530 0.000000000 2 1 0.000000000 0.004325612 0.000000000 3 1 -0.007649654 0.004416530 0.000000000 4 1 -0.003746090 -0.002162806 0.000000000 5 1 0.000000000 -0.008833060 0.000000000 6 1 0.003746090 -0.002162806 0.000000000 7 5 -0.002219134 0.001281217 0.000000000 8 5 0.002219134 0.001281217 0.000000000 9 5 0.000000000 -0.002562435 0.000000000 10 7 0.000000000 0.008200513 0.000000000 11 7 0.007101853 -0.004100257 0.000000000 12 7 -0.007101853 -0.004100257 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008833060 RMS 0.003769929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008833060 RMS 0.002355312 Search for a local minimum. Step number 3 out of a maximum of 64 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= -5.41D-03 DEPred=-5.95D-03 R= 9.09D-01 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4782D-01 Trust test= 9.09D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21826 0.22000 0.22000 0.29900 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42285 0.42285 Eigenvalues --- 0.43416 0.46105 0.46459 0.46459 0.46459 RFO step: Lambda=-6.81980906D-04 EMin= 2.28716382D-02 Quartic linear search produced a step of -0.07958. Iteration 1 RMS(Cart)= 0.00722119 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.17D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88980 0.00883 0.00606 0.01409 0.02015 1.90996 R2 2.24164 0.00433 -0.00461 0.01990 0.01529 2.25693 R3 1.88980 0.00883 0.00606 0.01409 0.02015 1.90996 R4 2.24164 0.00433 -0.00461 0.01990 0.01529 2.25693 R5 1.88980 0.00883 0.00606 0.01409 0.02015 1.90996 R6 2.24164 0.00433 -0.00461 0.01990 0.01529 2.25693 R7 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 R8 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 R9 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 R10 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 R11 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 R12 2.70073 0.00121 -0.00172 0.00535 0.00364 2.70436 A1 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A2 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A3 2.04656 -0.00027 0.00147 -0.00377 -0.00229 2.04427 A4 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A5 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A6 2.04656 -0.00027 0.00147 -0.00377 -0.00229 2.04427 A7 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A8 2.11831 0.00013 -0.00074 0.00188 0.00115 2.11946 A9 2.04656 -0.00027 0.00147 -0.00377 -0.00229 2.04427 A10 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A11 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A12 2.14223 0.00027 -0.00147 0.00377 0.00229 2.14452 A13 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A14 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A15 2.14223 0.00027 -0.00147 0.00377 0.00229 2.14452 A16 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A17 2.07048 -0.00013 0.00074 -0.00188 -0.00115 2.06933 A18 2.14223 0.00027 -0.00147 0.00377 0.00229 2.14452 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008833 0.000450 NO RMS Force 0.002355 0.000300 NO Maximum Displacement 0.021873 0.001800 NO RMS Displacement 0.007221 0.001200 NO Predicted change in Energy=-3.837179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.096335 1.210320 0.000000 2 1 0 0.000000 2.645661 0.000000 3 1 0 -2.096335 1.210320 0.000000 4 1 0 -2.291209 -1.322830 0.000000 5 1 0 0.000000 -2.420640 0.000000 6 1 0 2.291209 -1.322830 0.000000 7 5 0 1.256901 -0.725672 0.000000 8 5 0 -1.256901 -0.725672 0.000000 9 5 0 0.000000 1.451344 0.000000 10 7 0 0.000000 -1.409933 0.000000 11 7 0 -1.221038 0.704967 0.000000 12 7 0 1.221038 0.704967 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540635 0.000000 3 H 4.192671 2.540635 0.000000 4 H 5.066300 4.582419 2.540635 0.000000 5 H 4.192671 5.066300 4.192671 2.540635 0.000000 6 H 2.540635 4.582419 5.066300 4.582419 2.540635 7 B 2.110146 3.598011 3.871984 3.598011 2.110146 8 B 3.871984 3.598011 2.110146 1.194317 2.110146 9 B 2.110146 1.194317 2.110146 3.598011 3.871984 10 N 3.355644 4.055594 3.355644 2.292864 1.010706 11 N 3.355644 2.292864 1.010706 2.292864 3.355644 12 N 1.010706 2.292864 3.355644 4.055594 3.355644 6 7 8 9 10 6 H 0.000000 7 B 1.194317 0.000000 8 B 3.598011 2.513802 0.000000 9 B 3.598011 2.513802 2.513802 0.000000 10 N 2.292864 1.431088 1.431088 2.861277 0.000000 11 N 4.055594 2.861277 1.431088 1.431088 2.442076 12 N 2.292864 1.431088 2.861277 1.431088 2.442076 11 12 11 N 0.000000 12 N 2.442076 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.096335 -1.210320 0.000000 2 1 0 0.000000 -2.645661 0.000000 3 1 0 -2.096335 -1.210320 0.000000 4 1 0 -2.291209 1.322830 0.000000 5 1 0 0.000000 2.420640 0.000000 6 1 0 2.291209 1.322830 0.000000 7 5 0 1.256901 0.725672 0.000000 8 5 0 -1.256901 0.725672 0.000000 9 5 0 0.000000 -1.451344 0.000000 10 7 0 0.000000 1.409933 0.000000 11 7 0 -1.221038 -0.704967 0.000000 12 7 0 1.221038 -0.704967 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654751 5.2654751 2.6327375 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6848860359 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 Initial guess read from the read-write file. 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=27463306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684577377 A.U. after 9 cycles Convg = 0.8408D-08 -V/T = 2.0096 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 -0.000775535 -0.000447756 0.000000000 2 1 0.000000000 0.000371161 0.000000000 3 1 0.000775535 -0.000447756 0.000000000 4 1 -0.000321435 -0.000185581 0.000000000 5 1 0.000000000 0.000895511 0.000000000 6 1 0.000321435 -0.000185581 0.000000000 7 5 -0.000625655 0.000361222 0.000000000 8 5 0.000625655 0.000361222 0.000000000 9 5 0.000000000 -0.000722444 0.000000000 10 7 0.000000000 -0.000460677 0.000000000 11 7 -0.000398958 0.000230338 0.000000000 12 7 0.000398958 0.000230338 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895511 RMS 0.000373480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000895511 RMS 0.000263561 Search for a local minimum. Step number 4 out of a maximum of 64 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= -3.56D-04 DEPred=-3.84D-04 R= 9.27D-01 SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.2132D-01 1.3571D-01 Trust test= 9.27D-01 RLast= 4.52D-02 DXMaxT set to 5.48D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21590 0.22000 0.22000 0.27732 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42294 0.42294 Eigenvalues --- 0.46327 0.46459 0.46459 0.46459 0.49208 RFO step: Lambda=-5.51162384D-06 EMin= 2.28716382D-02 Quartic linear search produced a step of -0.05726. Iteration 1 RMS(Cart)= 0.00069527 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.33D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90996 -0.00090 -0.00115 -0.00067 -0.00182 1.90814 R2 2.25693 0.00037 -0.00088 0.00207 0.00120 2.25813 R3 1.90996 -0.00090 -0.00115 -0.00067 -0.00182 1.90814 R4 2.25693 0.00037 -0.00088 0.00207 0.00120 2.25813 R5 1.90996 -0.00090 -0.00115 -0.00067 -0.00182 1.90814 R6 2.25693 0.00037 -0.00088 0.00207 0.00120 2.25813 R7 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R8 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R9 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R10 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R11 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 R12 2.70436 -0.00039 -0.00021 -0.00059 -0.00080 2.70357 A1 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A2 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A3 2.04427 -0.00003 0.00013 -0.00023 -0.00010 2.04417 A4 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A5 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A6 2.04427 -0.00003 0.00013 -0.00023 -0.00010 2.04417 A7 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A8 2.11946 0.00002 -0.00007 0.00011 0.00005 2.11951 A9 2.04427 -0.00003 0.00013 -0.00023 -0.00010 2.04417 A10 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A11 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A12 2.14452 0.00003 -0.00013 0.00023 0.00010 2.14462 A13 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A14 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A15 2.14452 0.00003 -0.00013 0.00023 0.00010 2.14462 A16 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A17 2.06933 -0.00002 0.00007 -0.00011 -0.00005 2.06928 A18 2.14452 0.00003 -0.00013 0.00023 0.00010 2.14462 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.002684 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.037944D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095105 1.209610 0.000000 2 1 0 0.000000 2.645905 0.000000 3 1 0 -2.095105 1.209610 0.000000 4 1 0 -2.291421 -1.322953 0.000000 5 1 0 0.000000 -2.419219 0.000000 6 1 0 2.291421 -1.322953 0.000000 7 5 0 1.256565 -0.725478 0.000000 8 5 0 -1.256565 -0.725478 0.000000 9 5 0 0.000000 1.450956 0.000000 10 7 0 0.000000 -1.409476 0.000000 11 7 0 -1.220642 0.704738 0.000000 12 7 0 1.220642 0.704738 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.190211 2.540160 0.000000 4 H 5.065125 4.582842 2.540160 0.000000 5 H 4.190211 5.065125 4.190211 2.540160 0.000000 6 H 2.540160 4.582842 5.065125 4.582842 2.540160 7 B 2.108961 3.597941 3.870175 3.597941 2.108961 8 B 3.870175 3.597941 2.108961 1.194949 2.108961 9 B 2.108961 1.194949 2.108961 3.597941 3.870175 10 N 3.353964 4.055381 3.353964 2.293054 1.009744 11 N 3.353964 2.293054 1.009744 2.293054 3.353964 12 N 1.009744 2.293054 3.353964 4.055381 3.353964 6 7 8 9 10 6 H 0.000000 7 B 1.194949 0.000000 8 B 3.597941 2.513129 0.000000 9 B 3.597941 2.513129 2.513129 0.000000 10 N 2.293054 1.430667 1.430667 2.860432 0.000000 11 N 4.055381 2.860432 1.430667 1.430667 2.441284 12 N 2.293054 1.430667 2.860432 1.430667 2.441284 11 12 11 N 0.000000 12 N 2.441284 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095105 -1.209610 0.000000 2 1 0 0.000000 -2.645905 0.000000 3 1 0 -2.095105 -1.209610 0.000000 4 1 0 -2.291421 1.322953 0.000000 5 1 0 0.000000 2.419219 0.000000 6 1 0 2.291421 1.322953 0.000000 7 5 0 1.256565 0.725478 0.000000 8 5 0 -1.256565 0.725478 0.000000 9 5 0 0.000000 -1.450956 0.000000 10 7 0 0.000000 1.409476 0.000000 11 7 0 -1.220642 -0.704738 0.000000 12 7 0 1.220642 -0.704738 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684461 5.2684461 2.6342230 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7434385941 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 38 18 NBsUse= 120 1.00D-06 NBFU= 52 12 38 18 Initial guess read from the read-write file. 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 (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') 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. Keep R1 ints in memory in canonical form, NReq=27463306. SCF Done: E(RB3LYP) = -242.684581837 A.U. after 6 cycles Convg = 0.6652D-08 -V/T = 2.0096 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 -0.000029107 -0.000016805 0.000000000 2 1 0.000000000 0.000085428 0.000000000 3 1 0.000029107 -0.000016805 0.000000000 4 1 -0.000073983 -0.000042714 0.000000000 5 1 0.000000000 0.000033610 0.000000000 6 1 0.000073983 -0.000042714 0.000000000 7 5 -0.000174883 0.000100969 0.000000000 8 5 0.000174883 0.000100969 0.000000000 9 5 0.000000000 -0.000201937 0.000000000 10 7 0.000000000 -0.000015227 0.000000000 11 7 -0.000013187 0.000007613 0.000000000 12 7 0.000013187 0.000007613 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201937 RMS 0.000064186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085428 RMS 0.000032863 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.46D-06 DEPred=-4.04D-06 R= 1.10D+00 SS= 1.41D+00 RLast= 4.26D-03 DXNew= 9.2132D-01 1.2767D-02 Trust test= 1.10D+00 RLast= 4.26D-03 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 0 DSYEVD returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 56746452 trying DSYEV. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21785 0.22000 0.22000 0.25880 0.33727 Eigenvalues --- 0.33727 0.33727 0.33727 0.42292 0.42292 Eigenvalues --- 0.43440 0.46459 0.46459 0.46459 0.49708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03314933D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10838 -0.10838 Iteration 1 RMS(Cart)= 0.00007480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.33D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R2 2.25813 0.00009 0.00013 0.00020 0.00033 2.25846 R3 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R4 2.25813 0.00009 0.00013 0.00020 0.00033 2.25846 R5 1.90814 -0.00003 -0.00020 0.00010 -0.00010 1.90804 R6 2.25813 0.00009 0.00013 0.00020 0.00033 2.25846 R7 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R8 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R9 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R10 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R11 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 R12 2.70357 -0.00007 -0.00009 -0.00008 -0.00016 2.70341 A1 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A2 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A3 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A4 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A5 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A6 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A7 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A8 2.11951 -0.00001 0.00001 -0.00006 -0.00006 2.11945 A9 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A10 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A11 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A12 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 A13 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A14 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A15 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 A16 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A17 2.06928 0.00001 -0.00001 0.00006 0.00006 2.06934 A18 2.14462 -0.00002 0.00001 -0.00013 -0.00012 2.14450 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-9.320688D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,9) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,11) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,8) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,10) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,12) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(6,7,10) 121.4388 -DE/DX = 0.0 ! ! A2 A(6,7,12) 121.4388 -DE/DX = 0.0 ! ! A3 A(10,7,12) 117.1224 -DE/DX = 0.0 ! ! A4 A(4,8,10) 121.4388 -DE/DX = 0.0 ! ! A5 A(4,8,11) 121.4388 -DE/DX = 0.0 ! ! A6 A(10,8,11) 117.1224 -DE/DX = 0.0 ! ! A7 A(2,9,11) 121.4388 -DE/DX = 0.0 ! ! A8 A(2,9,12) 121.4388 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1224 -DE/DX = 0.0 ! ! A10 A(5,10,7) 118.5612 -DE/DX = 0.0 ! ! A11 A(5,10,8) 118.5612 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8776 -DE/DX = 0.0 ! ! A13 A(3,11,8) 118.5612 -DE/DX = 0.0 ! ! A14 A(3,11,9) 118.5612 -DE/DX = 0.0 ! ! A15 A(8,11,9) 122.8776 -DE/DX = 0.0 ! ! A16 A(1,12,7) 118.5612 -DE/DX = 0.0 ! ! A17 A(1,12,9) 118.5612 -DE/DX = 0.0 ! ! A18 A(7,12,9) 122.8776 -DE/DX = 0.0 ! ! D1 D(6,7,10,5) 0.0 -DE/DX = 0.0 ! ! D2 D(6,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(12,7,10,5) 180.0 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(6,7,12,1) 0.0 -DE/DX = 0.0 ! ! D6 D(6,7,12,9) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,12,1) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0 -DE/DX = 0.0 ! ! D9 D(4,8,10,5) 0.0 -DE/DX = 0.0 ! ! D10 D(4,8,10,7) 180.0 -DE/DX = 0.0 ! ! D11 D(11,8,10,5) 180.0 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0 -DE/DX = 0.0 ! ! D13 D(4,8,11,3) 0.0 -DE/DX = 0.0 ! ! D14 D(4,8,11,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,8,11,3) 180.0 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.0 -DE/DX = 0.0 ! ! D17 D(2,9,11,3) 0.0 -DE/DX = 0.0 ! ! D18 D(2,9,11,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,11,3) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.0 -DE/DX = 0.0 ! ! D21 D(2,9,12,1) 0.0 -DE/DX = 0.0 ! ! D22 D(2,9,12,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,1) 180.0 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095105 1.209610 0.000000 2 1 0 0.000000 2.645905 0.000000 3 1 0 -2.095105 1.209610 0.000000 4 1 0 -2.291421 -1.322953 0.000000 5 1 0 0.000000 -2.419219 0.000000 6 1 0 2.291421 -1.322953 0.000000 7 5 0 1.256565 -0.725478 0.000000 8 5 0 -1.256565 -0.725478 0.000000 9 5 0 0.000000 1.450956 0.000000 10 7 0 0.000000 -1.409476 0.000000 11 7 0 -1.220642 0.704738 0.000000 12 7 0 1.220642 0.704738 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540160 0.000000 3 H 4.190211 2.540160 0.000000 4 H 5.065125 4.582842 2.540160 0.000000 5 H 4.190211 5.065125 4.190211 2.540160 0.000000 6 H 2.540160 4.582842 5.065125 4.582842 2.540160 7 B 2.108961 3.597941 3.870175 3.597941 2.108961 8 B 3.870175 3.597941 2.108961 1.194949 2.108961 9 B 2.108961 1.194949 2.108961 3.597941 3.870175 10 N 3.353964 4.055381 3.353964 2.293054 1.009744 11 N 3.353964 2.293054 1.009744 2.293054 3.353964 12 N 1.009744 2.293054 3.353964 4.055381 3.353964 6 7 8 9 10 6 H 0.000000 7 B 1.194949 0.000000 8 B 3.597941 2.513129 0.000000 9 B 3.597941 2.513129 2.513129 0.000000 10 N 2.293054 1.430667 1.430667 2.860432 0.000000 11 N 4.055381 2.860432 1.430667 1.430667 2.441284 12 N 2.293054 1.430667 2.860432 1.430667 2.441284 11 12 11 N 0.000000 12 N 2.441284 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095105 -1.209610 0.000000 2 1 0 0.000000 -2.645905 0.000000 3 1 0 -2.095105 -1.209610 0.000000 4 1 0 -2.291421 1.322953 0.000000 5 1 0 0.000000 2.419219 0.000000 6 1 0 2.291421 1.322953 0.000000 7 5 0 1.256565 0.725478 0.000000 8 5 0 -1.256565 0.725478 0.000000 9 5 0 0.000000 -1.450956 0.000000 10 7 0 0.000000 1.409476 0.000000 11 7 0 -1.220642 -0.704738 0.000000 12 7 0 1.220642 -0.704738 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684461 5.2684461 2.6342230 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38648 -0.36130 -0.31994 -0.31994 -0.27590 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12498 0.16904 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28709 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45498 0.45498 0.47913 0.47913 Alpha virt. eigenvalues -- 0.50085 0.55303 0.55303 0.63678 0.67011 Alpha virt. eigenvalues -- 0.76392 0.76392 0.79019 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87427 0.88028 0.88499 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07220 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11083 1.12903 1.20958 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31037 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49852 1.66269 1.74472 1.74472 Alpha virt. eigenvalues -- 1.80265 1.80265 1.84795 1.84795 1.91398 Alpha virt. eigenvalues -- 1.93278 1.93278 1.98908 2.14872 2.14872 Alpha virt. eigenvalues -- 2.29922 2.32515 2.33070 2.33070 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35656 2.37693 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47245 2.49616 2.49616 2.59835 2.59835 Alpha virt. eigenvalues -- 2.71119 2.71119 2.73525 2.90052 2.90052 Alpha virt. eigenvalues -- 2.90130 3.11326 3.14819 3.14819 3.15235 Alpha virt. eigenvalues -- 3.44217 3.44217 3.56573 3.62913 3.62913 Alpha virt. eigenvalues -- 4.02030 4.16619 4.16619 4.31304 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455291 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779579 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455291 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779579 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455291 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779579 7 B -0.030040 0.002907 0.000832 0.002907 -0.030040 0.383119 8 B 0.000832 0.002907 -0.030040 0.383119 -0.030040 0.002907 9 B -0.030040 0.383119 -0.030040 0.002907 0.000832 0.002907 10 N 0.002242 -0.000062 0.002242 -0.037326 0.356182 -0.037326 11 N 0.002242 -0.037326 0.356182 -0.037326 0.002242 -0.000062 12 N 0.356182 -0.037326 0.002242 -0.000062 0.002242 -0.037326 7 8 9 10 11 12 1 H -0.030040 0.000832 -0.030040 0.002242 0.002242 0.356182 2 H 0.002907 0.002907 0.383119 -0.000062 -0.037326 -0.037326 3 H 0.000832 -0.030040 -0.030040 0.002242 0.356182 0.002242 4 H 0.002907 0.383119 0.002907 -0.037326 -0.037326 -0.000062 5 H -0.030040 -0.030040 0.000832 0.356182 0.002242 0.002242 6 H 0.383119 0.002907 0.002907 -0.037326 -0.000062 -0.037326 7 B 3.477655 -0.009039 -0.009039 0.460181 -0.017042 0.460181 8 B -0.009039 3.477655 -0.009039 0.460181 0.460181 -0.017042 9 B -0.009039 -0.009039 3.477655 -0.017042 0.460181 0.460181 10 N 0.460181 0.460181 -0.017042 6.335080 -0.026637 -0.026637 11 N -0.017042 0.460181 0.460181 -0.026637 6.335080 -0.026637 12 N 0.460181 -0.017042 0.460181 -0.026637 -0.026637 6.335080 Mulliken atomic charges: 1 1 H 0.250385 2 H -0.086721 3 H 0.250385 4 H -0.086721 5 H 0.250385 6 H -0.086721 7 B 0.307416 8 B 0.307416 9 B 0.307416 10 N -0.471080 11 N -0.471080 12 N -0.471080 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220695 8 B 0.220695 9 B 0.220695 10 N -0.220695 11 N -0.220695 12 N -0.220695 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2612 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2436 YY= -33.2436 ZZ= -36.8214 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1926 YY= 1.1926 ZZ= -2.3852 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3919 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3919 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8727 YYYY= -303.8727 ZZZZ= -36.6048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2909 XXZZ= -61.7554 YYZZ= -61.7554 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977434385941D+02 E-N=-9.594892632389D+02 KE= 2.403796608192D+02 Symmetry A1 KE= 1.512549720122D+02 Symmetry A2 KE= 2.950889431148D+00 Symmetry B1 KE= 8.093662613214D+01 Symmetry B2 KE= 5.237173243707D+00 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\21-Jan- 2013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Title Card Required\ \0,1\H,2.0951054367,1.2096096862,0.\H,0.,2.6459051548,0.\H,-2.09510543 67,1.2096096862,0.\H,-2.2914210815,-1.3229525799,0.\H,0.,-2.4192193774 ,0.\H,2.2914210815,-1.3229525799,0.\B,1.2565645291,-0.7254778708,0.\B, -1.2565645291,-0.7254778708,0.\B,0.,1.4509557366,0.\N,0.,-1.40947582,0 .\N,-1.2206418647,0.7047379075,0.\N,1.2206418647,0.7047379075,0.\\Vers ion=EM64L-G09RevC.01\State=1-A1'\HF=-242.6845818\RMSD=6.652e-09\RMSF=6 .419e-05\Dipole=0.,0.,0.\Quadrupole=0.8866652,0.8866652,-1.7733305,0., 0.,0.\PG=D03H [3C2(H1B1.N1H1)]\\@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 2 minutes 28.6 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 13:46:46 2013.