Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5788. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Nov-2013 ****************************************** %chk=E:\3rdyearlab\Aromaticity\BN-BN\BNopt1.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- BNBN ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.80674 -1.20371 0.00045 H 0.68768 -1.20391 0.00132 H 1.93539 0.95643 0.00063 H 0.68826 3.11701 -0.00126 H -1.80689 3.11707 -0.00263 H -3.05397 0.95676 -0.00086 N 0.13806 2.16486 -0.0012 N 0.13818 -0.2514 0. N -1.95437 0.95658 -0.00068 B -1.25676 2.16479 -0.00168 B 0.83571 0.95635 0. B -1.25698 -0.2514 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(2,8) 1.0997 estimate D2E/DX2 ! ! R3 R(3,11) 1.0997 estimate D2E/DX2 ! ! R4 R(4,7) 1.0997 estimate D2E/DX2 ! ! R5 R(5,10) 1.0998 estimate D2E/DX2 ! ! R6 R(6,9) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3948 estimate D2E/DX2 ! ! R8 R(7,11) 1.3954 estimate D2E/DX2 ! ! R9 R(8,11) 1.3947 estimate D2E/DX2 ! ! R10 R(8,12) 1.3952 estimate D2E/DX2 ! ! R11 R(9,10) 1.3951 estimate D2E/DX2 ! ! R12 R(9,12) 1.3948 estimate D2E/DX2 ! ! A1 A(4,7,10) 120.0249 estimate D2E/DX2 ! ! A2 A(4,7,11) 119.9811 estimate D2E/DX2 ! ! A3 A(10,7,11) 119.994 estimate D2E/DX2 ! ! A4 A(2,8,11) 120.0106 estimate D2E/DX2 ! ! A5 A(2,8,12) 119.9808 estimate D2E/DX2 ! ! A6 A(11,8,12) 120.0086 estimate D2E/DX2 ! ! A7 A(6,9,10) 119.992 estimate D2E/DX2 ! ! A8 A(6,9,12) 120.008 estimate D2E/DX2 ! ! A9 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A10 A(5,10,7) 120.0113 estimate D2E/DX2 ! ! A11 A(5,10,9) 119.984 estimate D2E/DX2 ! ! A12 A(7,10,9) 120.0047 estimate D2E/DX2 ! ! A13 A(3,11,7) 119.993 estimate D2E/DX2 ! ! A14 A(3,11,8) 120.0128 estimate D2E/DX2 ! ! A15 A(7,11,8) 119.9942 estimate D2E/DX2 ! ! A16 A(1,12,8) 119.9972 estimate D2E/DX2 ! ! A17 A(1,12,9) 120.0043 estimate D2E/DX2 ! ! A18 A(8,12,9) 119.9985 estimate D2E/DX2 ! ! D1 D(4,7,10,5) 0.0311 estimate D2E/DX2 ! ! D2 D(4,7,10,9) -179.9563 estimate D2E/DX2 ! ! D3 D(11,7,10,5) -179.9995 estimate D2E/DX2 ! ! D4 D(11,7,10,9) 0.0131 estimate D2E/DX2 ! ! D5 D(4,7,11,3) -0.0151 estimate D2E/DX2 ! ! D6 D(4,7,11,8) -179.9964 estimate D2E/DX2 ! ! D7 D(10,7,11,3) -179.9846 estimate D2E/DX2 ! ! D8 D(10,7,11,8) 0.0341 estimate D2E/DX2 ! ! D9 D(2,8,11,3) 0.041 estimate D2E/DX2 ! ! D10 D(2,8,11,7) -179.9777 estimate D2E/DX2 ! ! D11 D(12,8,11,3) 179.9619 estimate D2E/DX2 ! ! D12 D(12,8,11,7) -0.0568 estimate D2E/DX2 ! ! D13 D(2,8,12,1) -0.052 estimate D2E/DX2 ! ! D14 D(2,8,12,9) 179.9532 estimate D2E/DX2 ! ! D15 D(11,8,12,1) -179.9729 estimate D2E/DX2 ! ! D16 D(11,8,12,9) 0.0323 estimate D2E/DX2 ! ! D17 D(6,9,10,5) 0.0007 estimate D2E/DX2 ! ! D18 D(6,9,10,7) 179.9881 estimate D2E/DX2 ! ! D19 D(12,9,10,5) 179.975 estimate D2E/DX2 ! ! D20 D(12,9,10,7) -0.0376 estimate D2E/DX2 ! ! D21 D(6,9,12,1) -0.0056 estimate D2E/DX2 ! ! D22 D(6,9,12,8) 179.9892 estimate D2E/DX2 ! ! D23 D(10,9,12,1) -179.9798 estimate D2E/DX2 ! ! D24 D(10,9,12,8) 0.0149 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 -1.806742 -1.203714 0.000450 2 1 0 0.687685 -1.203910 0.001315 3 1 0 1.935395 0.956434 0.000634 4 1 0 0.688261 3.117006 -0.001258 5 1 0 -1.806886 3.117066 -0.002631 6 1 0 -3.053969 0.956762 -0.000862 7 7 0 0.138061 2.164863 -0.001199 8 7 0 0.138177 -0.251397 0.000000 9 7 0 -1.954365 0.956579 -0.000682 10 5 0 -1.256764 2.164785 -0.001678 11 5 0 0.835715 0.956354 0.000000 12 5 0 -1.256983 -0.251397 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 N 3.889675 3.413316 2.165806 1.099680 2.165528 8 N 2.165553 1.099655 2.165375 3.413024 3.889707 9 N 2.165331 3.412938 3.889760 3.413344 2.165516 10 B 3.413102 3.889601 3.413209 2.165606 1.099761 11 B 3.412986 2.165330 1.099680 2.165678 3.413506 12 B 1.099610 2.165414 3.413229 3.889745 3.413055 6 7 8 9 10 6 H 0.000000 7 N 3.412999 0.000000 8 N 3.413128 2.416260 0.000000 9 N 1.099604 2.416236 2.416183 0.000000 10 B 2.165471 1.394825 2.789946 1.395138 0.000000 11 B 3.889684 1.395427 1.394712 2.790080 2.416356 12 B 2.165365 2.790065 1.395160 1.394829 2.416183 11 12 11 B 0.000000 12 B 2.416205 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.349618 -2.469985 0.000018 2 1 0 1.964136 -1.537940 0.000271 3 1 0 2.314064 0.932165 0.000591 4 1 0 0.349839 2.470098 0.000312 5 1 0 -1.964532 1.537657 -0.000448 6 1 0 -2.313893 -0.932176 0.000320 7 7 0 0.195346 1.381325 -0.000070 8 7 0 1.098468 -0.859810 -0.000333 9 7 0 -1.293898 -0.521397 0.000230 10 5 0 -1.098381 0.859973 -0.000207 11 5 0 1.294097 0.521114 0.000227 12 5 0 -0.195598 -1.381215 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035335 5.5033090 2.7517107 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4998965763 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 4.79D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD-2 returned Info= 11131 IAlg= 4 N= 120 NDim= 120 NE2= 2016664 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643827076 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31518 -14.31518 -14.31516 -6.72241 -6.72239 Alpha occ. eigenvalues -- -6.72238 -0.89037 -0.82754 -0.82749 -0.53976 Alpha occ. eigenvalues -- -0.52467 -0.52462 -0.43622 -0.43199 -0.43198 Alpha occ. eigenvalues -- -0.38971 -0.36795 -0.31465 -0.31458 -0.27704 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03659 0.03664 0.05602 0.09772 0.09774 Alpha virt. eigenvalues -- 0.13941 0.18923 0.21994 0.21997 0.25081 Alpha virt. eigenvalues -- 0.29744 0.29746 0.31250 0.36644 0.36647 Alpha virt. eigenvalues -- 0.42461 0.42467 0.42995 0.47724 0.48273 Alpha virt. eigenvalues -- 0.48275 0.58166 0.58172 0.68621 0.71746 Alpha virt. eigenvalues -- 0.78014 0.78014 0.79155 0.79156 0.80880 Alpha virt. eigenvalues -- 0.80882 0.82751 0.89473 0.92625 0.92921 Alpha virt. eigenvalues -- 0.92923 1.02327 1.09151 1.09155 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22396 1.23332 1.23336 1.29132 Alpha virt. eigenvalues -- 1.29136 1.30194 1.31428 1.31432 1.45581 Alpha virt. eigenvalues -- 1.45589 1.51665 1.69797 1.78304 1.78313 Alpha virt. eigenvalues -- 1.88301 1.88310 1.88337 1.88340 1.94703 Alpha virt. eigenvalues -- 1.94932 1.94934 2.01129 2.18251 2.18270 Alpha virt. eigenvalues -- 2.28916 2.28923 2.29464 2.34590 2.38504 Alpha virt. eigenvalues -- 2.38508 2.38849 2.40596 2.40599 2.49016 Alpha virt. eigenvalues -- 2.54051 2.54062 2.54243 2.55869 2.55871 Alpha virt. eigenvalues -- 2.72624 2.77341 2.77349 2.91698 2.93562 Alpha virt. eigenvalues -- 2.93575 3.16904 3.16906 3.17971 3.21030 Alpha virt. eigenvalues -- 3.50213 3.50227 3.61408 3.61417 3.64332 Alpha virt. eigenvalues -- 4.11382 4.19283 4.19290 4.26971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798125 -0.005332 -0.000221 0.000014 -0.000221 -0.005337 2 H -0.005332 0.470705 -0.005338 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005338 0.798078 -0.005326 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005326 0.470679 -0.005331 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005331 0.798201 -0.005329 6 H -0.005337 -0.000093 0.000014 -0.000093 -0.005329 0.470673 7 N -0.000057 0.002080 -0.045348 0.342385 -0.045345 0.002077 8 N -0.045359 0.342396 -0.045322 0.002077 -0.000057 0.002080 9 N -0.045344 0.002078 -0.000057 0.002079 -0.045392 0.342416 10 B 0.004380 0.001016 0.004378 -0.029166 0.380280 -0.029157 11 B 0.004380 -0.029180 0.380294 -0.029155 0.004378 0.001016 12 B 0.380287 -0.029165 0.004376 0.001017 0.004384 -0.029181 7 8 9 10 11 12 1 H -0.000057 -0.045359 -0.045344 0.004380 0.004380 0.380287 2 H 0.002080 0.342396 0.002078 0.001016 -0.029180 -0.029165 3 H -0.045348 -0.045322 -0.000057 0.004378 0.380294 0.004376 4 H 0.342385 0.002077 0.002079 -0.029166 -0.029155 0.001017 5 H -0.045345 -0.000057 -0.045392 0.380280 0.004378 0.004384 6 H 0.002077 0.002080 0.342416 -0.029157 0.001016 -0.029181 7 N 6.287180 -0.020949 -0.020927 0.479375 0.479009 -0.022886 8 N -0.020949 6.286725 -0.020940 -0.022885 0.479429 0.479091 9 N -0.020927 -0.020940 6.286928 0.479065 -0.022891 0.479395 10 B 0.479375 -0.022885 0.479065 3.484235 -0.011215 -0.011238 11 B 0.479009 0.479429 -0.022891 -0.011215 3.484354 -0.011236 12 B -0.022886 0.479091 0.479395 -0.011238 -0.011236 3.484366 Mulliken charges: 1 1 H -0.085316 2 H 0.250911 3 H -0.085309 4 H 0.250913 5 H -0.085361 6 H 0.250914 7 N -0.436594 8 N -0.436286 9 N -0.436411 10 B 0.270932 11 B 0.270816 12 B 0.270791 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185681 8 N -0.185375 9 N -0.185497 10 B 0.185571 11 B 0.185508 12 B 0.185474 Electronic spatial extent (au): = 458.6926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0012 Z= 0.0014 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3466 YY= -32.3460 ZZ= -36.4059 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3529 YY= 1.3535 ZZ= -2.7064 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5150 YYY= 14.5108 ZZZ= 0.0006 XYY= 6.5205 XXY= -14.5166 XXZ= 0.0037 XZZ= 0.0003 YZZ= -0.0015 YYZ= 0.0058 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.6151 YYYY= -278.5812 ZZZZ= -35.7176 XXXY= 0.0076 XXXZ= -0.0090 YYYX= 0.0067 YYYZ= 0.0079 ZZZX= -0.0009 ZZZY= 0.0001 XXYY= -92.8653 XXZZ= -58.7366 YYZZ= -58.7350 XXYZ= -0.0066 YYXZ= 0.0011 ZZXY= 0.0004 N-N= 2.014998965763D+02 E-N=-9.674883263732D+02 KE= 2.408025740277D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.029334878 -0.050842593 0.000030572 2 1 -0.031056527 0.053861760 -0.000089252 3 1 0.058644400 0.000003452 0.000043426 4 1 -0.031151933 -0.053838994 -0.000006860 5 1 -0.029297084 0.050751752 -0.000051455 6 1 0.062167183 -0.000007133 0.000006334 7 7 0.035672935 0.060983125 0.000003017 8 7 0.035145853 -0.061393554 0.000110435 9 7 -0.070751418 0.000157281 -0.000024872 10 5 0.002105001 -0.003942876 0.000026804 11 5 -0.004519899 0.000399970 -0.000038154 12 5 0.002376367 0.003867811 -0.000009995 ------------------------------------------------------------------- Cartesian Forces: Max 0.070751418 RMS 0.032050765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062201920 RMS 0.023179926 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 --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-6.91459644D-02 EMin= 2.28422329D-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)= 0.04846179 RMS(Int)= 0.00021393 Iteration 2 RMS(Cart)= 0.00021823 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.05870 0.00000 0.10577 0.10577 2.18373 R2 2.07805 -0.06217 0.00000 -0.11204 -0.11204 1.96600 R3 2.07809 0.05864 0.00000 0.10569 0.10569 2.18378 R4 2.07809 -0.06220 0.00000 -0.11210 -0.11210 1.96599 R5 2.07825 0.05860 0.00000 0.10563 0.10563 2.18388 R6 2.07795 -0.06217 0.00000 -0.11201 -0.11201 1.96594 R7 2.63584 0.03145 0.00000 0.04312 0.04312 2.67896 R8 2.63697 0.03105 0.00000 0.04265 0.04265 2.67963 R9 2.63562 0.03153 0.00000 0.04322 0.04322 2.67884 R10 2.63647 0.03128 0.00000 0.04294 0.04294 2.67941 R11 2.63643 0.03127 0.00000 0.04292 0.04292 2.67935 R12 2.63584 0.03143 0.00000 0.04311 0.04311 2.67895 A1 2.09483 -0.00583 0.00000 -0.01478 -0.01478 2.08005 A2 2.09407 -0.00576 0.00000 -0.01455 -0.01455 2.07951 A3 2.09429 0.01159 0.00000 0.02933 0.02933 2.12362 A4 2.09458 -0.00581 0.00000 -0.01472 -0.01472 2.07986 A5 2.09406 -0.00578 0.00000 -0.01463 -0.01463 2.07943 A6 2.09455 0.01159 0.00000 0.02935 0.02935 2.12390 A7 2.09426 -0.00577 0.00000 -0.01462 -0.01462 2.07964 A8 2.09453 -0.00576 0.00000 -0.01459 -0.01459 2.07995 A9 2.09440 0.01153 0.00000 0.02921 0.02921 2.12360 A10 2.09459 0.00575 0.00000 0.01454 0.01454 2.10914 A11 2.09411 0.00579 0.00000 0.01468 0.01468 2.10879 A12 2.09448 -0.01153 0.00000 -0.02922 -0.02922 2.06526 A13 2.09427 0.00579 0.00000 0.01468 0.01468 2.10896 A14 2.09462 0.00579 0.00000 0.01467 0.01467 2.10929 A15 2.09429 -0.01158 0.00000 -0.02935 -0.02935 2.06494 A16 2.09435 0.00578 0.00000 0.01462 0.01462 2.10897 A17 2.09447 0.00581 0.00000 0.01470 0.01470 2.10917 A18 2.09437 -0.01159 0.00000 -0.02932 -0.02932 2.06505 D1 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D2 -3.14083 -0.00002 0.00000 -0.00010 -0.00010 -3.14093 D3 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D4 0.00023 -0.00001 0.00000 -0.00005 -0.00005 0.00018 D5 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00021 D6 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D7 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D8 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 D9 0.00072 -0.00001 0.00000 -0.00009 -0.00009 0.00062 D10 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D11 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D12 -0.00099 0.00001 0.00000 0.00011 0.00011 -0.00088 D13 -0.00091 0.00001 0.00000 0.00008 0.00008 -0.00083 D14 3.14078 0.00001 0.00000 0.00007 0.00007 3.14085 D15 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D16 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 D17 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D18 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D19 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D20 -0.00066 0.00001 0.00000 0.00009 0.00009 -0.00056 D21 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D22 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D23 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D24 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 Item Value Threshold Converged? Maximum Force 0.062202 0.000450 NO RMS Force 0.023180 0.000300 NO Maximum Displacement 0.171115 0.001800 NO RMS Displacement 0.048535 0.001200 NO Predicted change in Energy=-3.520648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.851994 -1.282202 0.000497 2 1 0 0.663341 -1.161701 0.001267 3 1 0 2.025945 0.956528 0.000658 4 1 0 0.663861 3.074816 -0.001278 5 1 0 -1.852013 3.195419 -0.002670 6 1 0 -3.005371 0.956830 -0.000909 7 7 0 0.143451 2.173972 -0.001186 8 7 0 0.143422 -0.260568 0.000058 9 7 0 -1.965043 0.956599 -0.000707 10 5 0 -1.274043 2.194669 -0.001667 11 5 0 0.870337 0.956452 0.000002 12 5 0 -1.274310 -0.281379 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518220 0.000000 3 H 4.477759 2.518647 0.000000 4 H 5.031216 4.236518 2.518417 0.000000 5 H 4.477622 5.031055 4.477857 2.518763 0.000000 6 H 2.518639 4.236464 5.031316 4.236641 2.518237 7 N 3.990857 3.375945 2.241864 1.040359 2.241703 8 N 2.241745 1.040365 2.241700 3.375744 3.990691 9 N 2.241653 3.375737 3.990988 3.376090 2.241672 10 B 3.524580 3.875395 3.524616 2.128410 1.155660 11 B 3.524579 2.128244 1.155609 2.128403 3.524793 12 B 1.155580 2.128253 3.524784 3.875637 3.524468 6 7 8 9 10 6 H 0.000000 7 N 3.375873 0.000000 8 N 3.375938 2.434540 0.000000 9 N 1.040328 2.434696 2.434568 0.000000 10 B 2.128320 1.417645 2.835031 1.417851 0.000000 11 B 3.875708 1.417998 1.417584 2.835380 2.476196 12 B 2.128317 2.835278 1.417885 1.417639 2.476049 11 12 11 B 0.000000 12 B 2.476235 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.817626 -1.838336 0.000021 2 1 0 0.646184 -2.358982 0.000224 3 1 0 2.500954 -0.655041 0.000560 4 1 0 1.719932 1.739207 0.000260 5 1 0 -0.683320 2.493228 -0.000418 6 1 0 -2.366161 0.619845 0.000273 7 7 0 0.988286 0.999586 -0.000064 8 7 0 0.371510 -1.355531 -0.000303 9 7 0 -1.359828 0.356073 0.000210 10 5 0 -0.377725 1.378705 -0.000171 11 5 0 1.383023 -0.362362 0.000197 12 5 0 -1.005247 -1.016506 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3540211 5.3532675 2.6768222 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1088959724 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.45D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "E:\3rdyearlab\Aromaticity\BN-BN\BNopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.949369 -0.000001 -0.000002 0.314164 Ang= -36.62 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678849917 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.010551516 -0.018281718 0.000013823 2 1 -0.012727015 0.022101817 -0.000045587 3 1 0.021088526 -0.000009168 0.000017738 4 1 -0.012784632 -0.022082088 -0.000007809 5 1 -0.010530796 0.018246427 -0.000016752 6 1 0.025486615 -0.000010063 0.000002621 7 7 0.013659113 0.023222408 0.000010015 8 7 0.013373193 -0.023471104 0.000070764 9 7 -0.026924019 0.000092727 -0.000022719 10 5 0.000664912 -0.001260538 0.000018043 11 5 -0.001552338 0.000215905 -0.000030864 12 5 0.000797957 0.001235396 -0.000009274 ------------------------------------------------------------------- Cartesian Forces: Max 0.026924019 RMS 0.012329245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025515971 RMS 0.008762190 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= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.95D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22177 0.32676 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34807 0.42221 Eigenvalues --- 0.42237 0.46440 0.46461 0.46468 0.46950 RFO step: Lambda=-1.63036289D-04 EMin= 2.28422165D-02 Quartic linear search produced a step of 0.59073. Iteration 1 RMS(Cart)= 0.02846870 RMS(Int)= 0.00006969 Iteration 2 RMS(Cart)= 0.00007551 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18373 0.02111 0.06248 -0.00516 0.05732 2.24105 R2 1.96600 -0.02550 -0.06619 -0.00937 -0.07556 1.89045 R3 2.18378 0.02109 0.06243 -0.00516 0.05728 2.24106 R4 1.96599 -0.02552 -0.06622 -0.00938 -0.07560 1.89040 R5 2.18388 0.02107 0.06240 -0.00518 0.05722 2.24110 R6 1.96594 -0.02549 -0.06617 -0.00930 -0.07547 1.89047 R7 2.67896 0.01065 0.02547 -0.00407 0.02141 2.70037 R8 2.67963 0.01046 0.02520 -0.00420 0.02100 2.70062 R9 2.67884 0.01071 0.02553 -0.00395 0.02158 2.70042 R10 2.67941 0.01056 0.02537 -0.00415 0.02122 2.70063 R11 2.67935 0.01059 0.02535 -0.00404 0.02132 2.70067 R12 2.67895 0.01067 0.02546 -0.00395 0.02151 2.70047 A1 2.08005 -0.00229 -0.00873 -0.00053 -0.00926 2.07079 A2 2.07951 -0.00224 -0.00860 -0.00029 -0.00888 2.07063 A3 2.12362 0.00454 0.01733 0.00081 0.01814 2.14176 A4 2.07986 -0.00228 -0.00869 -0.00055 -0.00924 2.07062 A5 2.07943 -0.00224 -0.00864 -0.00019 -0.00884 2.07059 A6 2.12390 0.00452 0.01734 0.00074 0.01808 2.14198 A7 2.07964 -0.00228 -0.00864 -0.00052 -0.00916 2.07047 A8 2.07995 -0.00229 -0.00862 -0.00068 -0.00930 2.07065 A9 2.12360 0.00456 0.01725 0.00121 0.01846 2.14207 A10 2.10914 0.00227 0.00859 0.00058 0.00917 2.11831 A11 2.10879 0.00228 0.00867 0.00052 0.00919 2.11798 A12 2.06526 -0.00455 -0.01726 -0.00110 -0.01836 2.04690 A13 2.10896 0.00226 0.00867 0.00039 0.00906 2.11802 A14 2.10929 0.00224 0.00866 0.00022 0.00888 2.11817 A15 2.06494 -0.00450 -0.01734 -0.00060 -0.01794 2.04700 A16 2.10897 0.00228 0.00864 0.00055 0.00919 2.11815 A17 2.10917 0.00229 0.00868 0.00051 0.00919 2.11837 A18 2.06505 -0.00457 -0.01732 -0.00106 -0.01838 2.04666 D1 0.00052 0.00000 -0.00001 -0.00016 -0.00017 0.00035 D2 -3.14093 -0.00001 -0.00006 -0.00034 -0.00040 -3.14133 D3 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D4 0.00018 -0.00001 -0.00003 -0.00014 -0.00017 0.00001 D5 -0.00021 0.00001 0.00003 0.00018 0.00022 0.00001 D6 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D7 -3.14131 0.00000 0.00001 -0.00002 -0.00002 -3.14133 D8 0.00053 -0.00001 -0.00004 -0.00022 -0.00026 0.00027 D9 0.00062 -0.00001 -0.00005 -0.00033 -0.00038 0.00024 D10 -3.14121 0.00000 -0.00001 -0.00013 -0.00014 -3.14135 D11 3.14096 0.00000 0.00002 0.00021 0.00024 3.14120 D12 -0.00088 0.00001 0.00007 0.00041 0.00048 -0.00040 D13 -0.00083 0.00001 0.00005 0.00035 0.00039 -0.00043 D14 3.14085 0.00001 0.00004 0.00031 0.00035 3.14120 D15 -3.14116 0.00000 -0.00003 -0.00020 -0.00022 -3.14139 D16 0.00051 -0.00001 -0.00003 -0.00023 -0.00027 0.00025 D17 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 D18 3.14144 0.00001 0.00003 0.00015 0.00018 -3.14156 D19 3.14117 0.00000 0.00001 0.00014 0.00016 3.14133 D20 -0.00056 0.00001 0.00006 0.00033 0.00039 -0.00018 D21 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00011 D22 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D23 -3.14128 0.00000 -0.00003 -0.00018 -0.00021 -3.14150 D24 0.00023 0.00000 -0.00002 -0.00015 -0.00017 0.00005 Item Value Threshold Converged? Maximum Force 0.025516 0.000450 NO RMS Force 0.008762 0.000300 NO Maximum Displacement 0.092176 0.001800 NO RMS Displacement 0.028495 0.001200 NO Predicted change in Energy=-5.938691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.876565 -1.324720 0.000549 2 1 0 0.645242 -1.130034 0.001243 3 1 0 2.074722 0.956512 0.000551 4 1 0 0.645556 3.043220 -0.001383 5 1 0 -1.876456 3.237887 -0.002539 6 1 0 -2.968720 0.956838 -0.001132 7 7 0 0.145238 2.176969 -0.001124 8 7 0 0.145065 -0.263671 0.000282 9 7 0 -1.968328 0.956649 -0.000827 10 5 0 -1.283333 2.210922 -0.001545 11 5 0 0.888804 0.956535 -0.000045 12 5 0 -1.283643 -0.297671 0.000060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529311 0.000000 3 H 4.562532 2.529247 0.000000 4 H 5.043808 4.173255 2.529203 0.000000 5 H 4.562609 5.043582 4.562509 2.529514 0.000000 6 H 2.529489 4.173220 5.043443 4.173246 2.529077 7 N 4.043454 3.344590 2.283074 1.000355 2.283155 8 N 2.283158 1.000382 2.283074 3.344551 4.043200 9 N 2.283214 3.344398 4.043050 3.344573 2.283089 10 B 3.585066 3.857642 3.584701 2.100793 1.185940 11 B 3.584884 2.100736 1.185918 2.100816 3.584863 12 B 1.185913 2.100816 3.584911 3.857896 3.584913 6 7 8 9 10 6 H 0.000000 7 N 3.344466 0.000000 8 N 3.344443 2.440641 0.000000 9 N 1.000392 2.440562 2.440412 0.000000 10 B 2.100776 1.428974 2.857260 1.429133 0.000000 11 B 3.857524 1.429109 1.429003 2.857132 2.508320 12 B 2.100780 2.857541 1.429112 1.429025 2.508593 11 12 11 B 0.000000 12 B 2.508497 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.587773 0.492939 0.000028 2 1 0 -1.573919 -1.824282 0.000132 3 1 0 0.866864 -2.487359 0.000334 4 1 0 2.366917 -0.451012 0.000099 5 1 0 1.720655 1.994553 -0.000226 6 1 0 -0.792804 2.275184 0.000071 7 7 0 1.384259 -0.263684 -0.000039 8 7 0 -0.920453 -1.066822 -0.000149 9 7 0 -0.463718 1.330469 0.000095 10 5 0 0.946127 1.096466 -0.000037 11 5 0 0.476557 -1.367509 0.000071 12 5 0 -1.422796 0.271091 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2865586 5.2855256 2.6430210 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1756013950 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.78D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "E:\3rdyearlab\Aromaticity\BN-BN\BNopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.882498 -0.000001 0.000000 0.470317 Ang= -56.11 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684235570 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.002246761 -0.003877125 0.000003763 2 1 0.004249369 -0.007364881 -0.000001099 3 1 0.004483222 -0.000005641 0.000000179 4 1 0.004250580 0.007383100 -0.000006527 5 1 -0.002228055 0.003877439 0.000001898 6 1 -0.008497260 -0.000009238 -0.000001369 7 7 -0.003918733 -0.006897392 0.000011055 8 7 -0.004070690 0.006809846 0.000014301 9 7 0.007863162 0.000032762 -0.000004207 10 5 0.001249012 -0.002196741 -0.000005438 11 5 -0.002452878 0.000044605 -0.000006000 12 5 0.001319033 0.002203268 -0.000006555 ------------------------------------------------------------------- Cartesian Forces: Max 0.008497260 RMS 0.003666524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008519241 RMS 0.002310222 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= -5.39D-03 DEPred=-5.94D-03 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4236D-01 Trust test= 9.07D-01 RLast= 1.81D-01 DXMaxT set to 5.42D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21830 0.22000 0.22000 0.29910 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42291 Eigenvalues --- 0.43401 0.46084 0.46441 0.46462 0.46468 RFO step: Lambda=-6.79996606D-04 EMin= 2.28421959D-02 Quartic linear search produced a step of -0.07216. Iteration 1 RMS(Cart)= 0.00725002 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24105 0.00448 -0.00414 0.01987 0.01573 2.25678 R2 1.89045 0.00850 0.00545 0.01404 0.01950 1.90994 R3 2.24106 0.00448 -0.00413 0.01987 0.01574 2.25680 R4 1.89040 0.00852 0.00545 0.01409 0.01954 1.90994 R5 2.24110 0.00447 -0.00413 0.01984 0.01571 2.25681 R6 1.89047 0.00850 0.00545 0.01404 0.01948 1.90995 R7 2.70037 0.00132 -0.00154 0.00541 0.00386 2.70423 R8 2.70062 0.00127 -0.00152 0.00527 0.00376 2.70438 R9 2.70042 0.00134 -0.00156 0.00548 0.00392 2.70434 R10 2.70063 0.00124 -0.00153 0.00523 0.00370 2.70432 R11 2.70067 0.00128 -0.00154 0.00531 0.00377 2.70444 R12 2.70047 0.00128 -0.00155 0.00534 0.00379 2.70425 A1 2.07079 -0.00019 0.00067 -0.00206 -0.00139 2.06940 A2 2.07063 -0.00015 0.00064 -0.00180 -0.00116 2.06947 A3 2.14176 0.00034 -0.00131 0.00386 0.00255 2.14432 A4 2.07062 -0.00018 0.00067 -0.00200 -0.00133 2.06929 A5 2.07059 -0.00017 0.00064 -0.00190 -0.00126 2.06933 A6 2.14198 0.00035 -0.00130 0.00390 0.00259 2.14457 A7 2.07047 -0.00013 0.00066 -0.00175 -0.00109 2.06939 A8 2.07065 -0.00017 0.00067 -0.00197 -0.00129 2.06935 A9 2.14207 0.00030 -0.00133 0.00371 0.00238 2.14445 A10 2.11831 0.00015 -0.00066 0.00187 0.00121 2.11951 A11 2.11798 0.00016 -0.00066 0.00189 0.00123 2.11921 A12 2.04690 -0.00031 0.00132 -0.00376 -0.00243 2.04447 A13 2.11802 0.00018 -0.00065 0.00197 0.00131 2.11933 A14 2.11817 0.00019 -0.00064 0.00198 0.00134 2.11951 A15 2.04700 -0.00037 0.00129 -0.00395 -0.00266 2.04434 A16 2.11815 0.00015 -0.00066 0.00187 0.00121 2.11937 A17 2.11837 0.00015 -0.00066 0.00189 0.00122 2.11959 A18 2.04666 -0.00031 0.00133 -0.00376 -0.00244 2.04423 D1 0.00035 0.00000 0.00001 -0.00021 -0.00019 0.00015 D2 -3.14133 0.00000 0.00003 -0.00017 -0.00014 -3.14148 D3 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D4 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D5 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00003 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14133 0.00000 0.00000 -0.00011 -0.00011 -3.14144 D8 0.00027 0.00000 0.00002 -0.00015 -0.00013 0.00013 D9 0.00024 0.00000 0.00003 -0.00018 -0.00015 0.00009 D10 -3.14135 0.00000 0.00001 -0.00014 -0.00013 -3.14148 D11 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D12 -0.00040 0.00000 -0.00003 0.00024 0.00020 -0.00020 D13 -0.00043 0.00001 -0.00003 0.00027 0.00024 -0.00019 D14 3.14120 0.00000 -0.00003 0.00024 0.00021 3.14141 D15 -3.14139 0.00000 0.00002 -0.00011 -0.00009 -3.14148 D16 0.00025 0.00000 0.00002 -0.00014 -0.00012 0.00012 D17 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D18 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14157 D19 3.14133 0.00000 -0.00001 0.00016 0.00015 3.14148 D20 -0.00018 0.00000 -0.00003 0.00013 0.00010 -0.00008 D21 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00008 D22 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D23 -3.14150 0.00000 0.00002 -0.00008 -0.00007 -3.14157 D24 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.008519 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.021644 0.001800 NO RMS Displacement 0.007249 0.001200 NO Predicted change in Energy=-3.741451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.882218 -1.334514 0.000568 2 1 0 0.650775 -1.139731 0.001241 3 1 0 2.086176 0.956510 0.000476 4 1 0 0.651100 3.052983 -0.001428 5 1 0 -1.882070 3.247686 -0.002458 6 1 0 -2.980002 0.956755 -0.001220 7 7 0 0.145735 2.177706 -0.001089 8 7 0 0.145457 -0.264423 0.000402 9 7 0 -1.969302 0.956661 -0.000894 10 5 0 -1.284837 2.213496 -0.001541 11 5 0 0.891930 0.956545 -0.000036 12 5 0 -1.285161 -0.300239 0.000070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540472 0.000000 3 H 4.582242 2.540591 0.000000 4 H 5.066344 4.192716 2.540599 0.000000 5 H 4.582201 5.066039 4.582191 2.540642 0.000000 6 H 2.540678 4.192590 5.066179 4.192742 2.540438 7 N 4.055648 3.355661 2.292735 1.010696 2.292783 8 N 2.292720 1.010699 2.292829 3.355721 4.055340 9 N 2.292829 3.355543 4.055478 3.355753 2.292686 10 B 3.597950 3.871787 3.597742 2.110116 1.194252 11 B 3.597894 2.110102 1.194246 2.110227 3.597834 12 B 1.194237 2.110118 3.597962 3.872107 3.597788 6 7 8 9 10 6 H 0.000000 7 N 3.355734 0.000000 8 N 3.355559 2.442129 0.000000 9 N 1.010701 2.442198 2.441977 0.000000 10 B 2.110210 1.431019 2.861089 1.431128 0.000000 11 B 3.871932 1.431098 1.431077 2.861231 2.513611 12 B 2.110100 2.861411 1.431067 1.431029 2.513736 11 12 11 B 0.000000 12 B 2.513808 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.608415 -0.442079 0.000030 2 1 0 -0.843093 -2.268998 0.000057 3 1 0 1.686966 -2.037900 0.000183 4 1 0 2.386707 0.404437 0.000041 5 1 0 0.921288 2.479866 -0.000097 6 1 0 -1.543536 1.864667 0.000026 7 7 0 1.390222 0.235550 -0.000021 8 7 0 -0.491094 -1.321576 -0.000074 9 7 0 -0.899086 1.086077 0.000044 10 5 0 0.505519 1.360324 -0.000016 11 5 0 0.925424 -1.117966 0.000033 12 5 0 -1.430985 -0.242429 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2660506 5.2651574 2.6328020 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6874957656 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "E:\3rdyearlab\Aromaticity\BN-BN\BNopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984190 0.000000 0.000000 -0.177115 Ang= -20.40 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684579894 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000212500 -0.000346683 0.000000466 2 1 -0.000446039 0.000767013 -0.000004622 3 1 0.000402830 -0.000007757 -0.000001761 4 1 -0.000436534 -0.000778180 -0.000001252 5 1 -0.000191904 0.000353316 0.000002042 6 1 0.000890259 0.000002802 0.000001364 7 7 0.000246077 0.000366872 0.000003806 8 7 0.000269174 -0.000414506 0.000010487 9 7 -0.000397484 -0.000017493 -0.000003667 10 5 0.000265406 -0.000581454 -0.000003280 11 5 -0.000766136 0.000040439 -0.000001156 12 5 0.000376851 0.000615632 -0.000002427 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890259 RMS 0.000371982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000892190 RMS 0.000262989 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= -3.44D-04 DEPred=-3.74D-04 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 9.1214D-01 1.3507D-01 Trust test= 9.20D-01 RLast= 4.50D-02 DXMaxT set to 5.42D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21546 0.22000 0.22005 0.27675 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46329 0.46442 0.46462 0.46467 0.49081 RFO step: Lambda=-6.00253031D-06 EMin= 2.28421671D-02 Quartic linear search produced a step of -0.05484. Iteration 1 RMS(Cart)= 0.00071167 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25678 0.00041 -0.00086 0.00217 0.00130 2.25808 R2 1.90994 -0.00089 -0.00107 -0.00076 -0.00183 1.90812 R3 2.25680 0.00040 -0.00086 0.00216 0.00129 2.25809 R4 1.90994 -0.00089 -0.00107 -0.00077 -0.00184 1.90810 R5 2.25681 0.00040 -0.00086 0.00215 0.00129 2.25810 R6 1.90995 -0.00089 -0.00107 -0.00077 -0.00184 1.90811 R7 2.70423 -0.00035 -0.00021 -0.00049 -0.00070 2.70353 R8 2.70438 -0.00039 -0.00021 -0.00058 -0.00079 2.70359 R9 2.70434 -0.00038 -0.00021 -0.00056 -0.00077 2.70357 R10 2.70432 -0.00038 -0.00020 -0.00057 -0.00078 2.70355 R11 2.70444 -0.00038 -0.00021 -0.00056 -0.00077 2.70367 R12 2.70425 -0.00036 -0.00021 -0.00053 -0.00074 2.70352 A1 2.06940 -0.00001 0.00008 -0.00009 -0.00002 2.06938 A2 2.06947 -0.00004 0.00006 -0.00024 -0.00018 2.06928 A3 2.14432 0.00005 -0.00014 0.00034 0.00020 2.14452 A4 2.06929 0.00000 0.00007 -0.00003 0.00004 2.06933 A5 2.06933 -0.00001 0.00007 -0.00010 -0.00003 2.06930 A6 2.14457 0.00001 -0.00014 0.00013 -0.00002 2.14455 A7 2.06939 -0.00004 0.00006 -0.00025 -0.00019 2.06920 A8 2.06935 -0.00003 0.00007 -0.00019 -0.00012 2.06923 A9 2.14445 0.00008 -0.00013 0.00044 0.00031 2.14475 A10 2.11951 0.00003 -0.00007 0.00015 0.00008 2.11959 A11 2.11921 0.00006 -0.00007 0.00034 0.00027 2.11948 A12 2.04447 -0.00009 0.00013 -0.00049 -0.00035 2.04411 A13 2.11933 0.00002 -0.00007 0.00016 0.00009 2.11942 A14 2.11951 -0.00001 -0.00007 0.00000 -0.00007 2.11944 A15 2.04434 -0.00001 0.00015 -0.00016 -0.00001 2.04433 A16 2.11937 0.00003 -0.00007 0.00023 0.00016 2.11953 A17 2.11959 0.00000 -0.00007 0.00003 -0.00004 2.11955 A18 2.04423 -0.00004 0.00013 -0.00026 -0.00012 2.04411 D1 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00008 D2 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D3 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 -3.14144 0.00000 0.00001 -0.00008 -0.00007 -3.14151 D8 0.00013 0.00000 0.00001 -0.00005 -0.00005 0.00009 D9 0.00009 0.00000 0.00001 -0.00004 -0.00003 0.00006 D10 -3.14148 0.00000 0.00001 -0.00006 -0.00006 -3.14154 D11 3.14138 0.00000 -0.00001 0.00010 0.00009 3.14147 D12 -0.00020 0.00000 -0.00001 0.00008 0.00006 -0.00013 D13 -0.00019 0.00000 -0.00001 0.00010 0.00008 -0.00011 D14 3.14141 0.00000 -0.00001 0.00009 0.00008 3.14149 D15 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D16 0.00012 0.00000 0.00001 -0.00005 -0.00004 0.00008 D17 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D18 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D19 3.14148 0.00000 -0.00001 0.00006 0.00006 3.14153 D20 -0.00008 0.00000 -0.00001 0.00003 0.00002 -0.00006 D21 -0.00008 0.00000 0.00000 0.00004 0.00003 -0.00004 D22 3.14151 0.00000 0.00000 0.00004 0.00004 3.14154 D23 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D24 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002870 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-4.107734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.882441 -1.334755 0.000564 2 1 0 0.650138 -1.138568 0.001238 3 1 0 2.086423 0.956495 0.000436 4 1 0 0.650418 3.051687 -0.001437 5 1 0 -1.882276 3.248102 -0.002433 6 1 0 -2.978484 0.956722 -0.001241 7 7 0 0.145437 2.177312 -0.001074 8 7 0 0.145297 -0.264101 0.000449 9 7 0 -1.968755 0.956659 -0.000918 10 5 0 -1.284759 2.213287 -0.001548 11 5 0 0.891493 0.956555 -0.000022 12 5 0 -1.284910 -0.299958 0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065200 4.190255 2.540067 0.000000 5 H 4.582858 5.065176 4.582798 2.540299 0.000000 6 H 2.540114 4.190125 5.064907 4.190204 2.540098 7 N 4.055479 3.354070 2.292994 1.009721 2.293079 8 N 2.293038 1.009731 2.292995 3.354042 4.055445 9 N 2.293040 3.353891 4.055178 3.353984 2.293075 10 B 3.598032 3.870241 3.597833 2.108987 1.194935 11 B 3.597890 2.108979 1.194931 2.108956 3.597914 12 B 1.194927 2.108953 3.597855 3.870274 3.597996 6 7 8 9 10 6 H 0.000000 7 N 3.353912 0.000000 8 N 3.353866 2.441414 0.000000 9 N 1.009729 2.441271 2.441203 0.000000 10 B 2.108948 1.430649 2.860510 1.430722 0.000000 11 B 3.869976 1.430681 1.430667 2.860248 2.513055 12 B 2.108895 2.860552 1.430657 1.430640 2.513245 11 12 11 B 0.000000 12 B 2.513076 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.424817 1.058876 0.000021 2 1 0 -1.946993 -1.435946 0.000025 3 1 0 0.295380 -2.629246 0.000109 4 1 0 2.217075 -0.968214 0.000023 5 1 0 2.129385 1.570571 -0.000053 6 1 0 -0.270094 2.403996 0.000021 7 7 0 1.291770 -0.564052 -0.000013 8 7 0 -1.134384 -0.836594 -0.000047 9 7 0 -0.157380 1.400578 0.000028 10 5 0 1.167781 0.861214 -0.000015 11 5 0 0.161978 -1.441785 0.000026 12 5 0 -1.329755 0.580660 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688820 5.2680007 2.6342207 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7435855885 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "E:\3rdyearlab\Aromaticity\BN-BN\BNopt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958305 0.000000 0.000000 0.285746 Ang= 33.21 deg. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -242.684587394 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000048460 -0.000078835 0.000000172 2 1 -0.000007478 0.000025408 -0.000002105 3 1 0.000093333 -0.000004987 -0.000000554 4 1 -0.000020405 -0.000014277 -0.000000871 5 1 -0.000044033 0.000075485 0.000000609 6 1 0.000017005 0.000005181 0.000000561 7 7 -0.000012652 0.000006631 0.000002300 8 7 -0.000023897 -0.000016378 0.000006462 9 7 -0.000027995 0.000060941 -0.000002590 10 5 0.000149055 -0.000211811 -0.000000135 11 5 -0.000169873 0.000011383 -0.000002432 12 5 0.000095401 0.000141259 -0.000001416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211811 RMS 0.000066103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093333 RMS 0.000033400 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.50D-06 DEPred=-4.11D-06 R= 1.83D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-03 DXNew= 9.1214D-01 1.3121D-02 Trust test= 1.83D+00 RLast= 4.37D-03 DXMaxT set to 5.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02288 0.02289 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.21808 0.21999 0.22143 0.25879 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.41924 0.42285 Eigenvalues --- 0.43985 0.46443 0.46465 0.46469 0.49443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.10070537D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09063 -0.09063 Iteration 1 RMS(Cart)= 0.00009553 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25808 0.00009 0.00012 0.00024 0.00036 2.25845 R2 1.90812 -0.00003 -0.00017 0.00007 -0.00009 1.90802 R3 2.25809 0.00009 0.00012 0.00025 0.00036 2.25846 R4 1.90810 -0.00002 -0.00017 0.00009 -0.00008 1.90802 R5 2.25810 0.00009 0.00012 0.00023 0.00034 2.25844 R6 1.90811 -0.00002 -0.00017 0.00010 -0.00006 1.90805 R7 2.70353 -0.00009 -0.00006 -0.00016 -0.00023 2.70331 R8 2.70359 -0.00006 -0.00007 -0.00009 -0.00016 2.70344 R9 2.70357 -0.00004 -0.00007 -0.00002 -0.00009 2.70348 R10 2.70355 -0.00005 -0.00007 -0.00004 -0.00011 2.70344 R11 2.70367 -0.00009 -0.00007 -0.00014 -0.00021 2.70346 R12 2.70352 -0.00003 -0.00007 -0.00002 -0.00008 2.70343 A1 2.06938 0.00000 0.00000 -0.00003 -0.00003 2.06935 A2 2.06928 0.00003 -0.00002 0.00018 0.00016 2.06945 A3 2.14452 -0.00002 0.00002 -0.00015 -0.00013 2.14439 A4 2.06933 -0.00001 0.00000 -0.00006 -0.00006 2.06927 A5 2.06930 0.00002 0.00000 0.00008 0.00008 2.06938 A6 2.14455 -0.00001 0.00000 -0.00002 -0.00002 2.14453 A7 2.06920 0.00002 -0.00002 0.00010 0.00009 2.06928 A8 2.06923 0.00002 -0.00001 0.00010 0.00009 2.06933 A9 2.14475 -0.00004 0.00003 -0.00021 -0.00018 2.14457 A10 2.11959 -0.00002 0.00001 -0.00009 -0.00008 2.11951 A11 2.11948 -0.00003 0.00002 -0.00019 -0.00016 2.11932 A12 2.04411 0.00006 -0.00003 0.00028 0.00024 2.04436 A13 2.11942 0.00000 0.00001 -0.00002 -0.00002 2.11940 A14 2.11944 0.00000 -0.00001 -0.00001 -0.00002 2.11942 A15 2.04433 0.00001 0.00000 0.00003 0.00003 2.04436 A16 2.11953 -0.00001 0.00001 -0.00006 -0.00004 2.11948 A17 2.11955 0.00000 0.00000 0.00000 -0.00001 2.11954 A18 2.04411 0.00001 -0.00001 0.00006 0.00005 2.04416 D1 0.00008 0.00000 -0.00001 -0.00003 -0.00004 0.00004 D2 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D7 -3.14151 0.00000 -0.00001 -0.00003 -0.00003 -3.14155 D8 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00004 D9 0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00002 D10 -3.14154 0.00000 -0.00001 -0.00002 -0.00003 -3.14157 D11 3.14147 0.00000 0.00001 0.00005 0.00006 3.14153 D12 -0.00013 0.00000 0.00001 0.00006 0.00007 -0.00006 D13 -0.00011 0.00000 0.00001 0.00005 0.00006 -0.00005 D14 3.14149 0.00000 0.00001 0.00005 0.00005 3.14154 D15 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D16 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D17 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14153 0.00000 0.00001 0.00003 0.00003 3.14157 D20 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00002 D21 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D22 3.14154 0.00000 0.00000 0.00002 0.00002 3.14157 D23 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14159 D24 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.027046D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,8) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,11) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,7) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,10) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,9) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4307 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(4,7,10) 118.567 -DE/DX = 0.0 ! ! A2 A(4,7,11) 118.5613 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8717 -DE/DX = 0.0 ! ! A4 A(2,8,11) 118.5639 -DE/DX = 0.0 ! ! A5 A(2,8,12) 118.5623 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8739 -DE/DX = 0.0 ! ! A7 A(6,9,10) 118.5564 -DE/DX = 0.0 ! ! A8 A(6,9,12) 118.5584 -DE/DX = 0.0 ! ! A9 A(10,9,12) 122.8853 -DE/DX = 0.0 ! ! A10 A(5,10,7) 121.4436 -DE/DX = 0.0 ! ! A11 A(5,10,9) 121.4373 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.119 -DE/DX = 0.0001 ! ! A13 A(3,11,7) 121.4337 -DE/DX = 0.0 ! ! A14 A(3,11,8) 121.4348 -DE/DX = 0.0 ! ! A15 A(7,11,8) 117.1315 -DE/DX = 0.0 ! ! A16 A(1,12,8) 121.4399 -DE/DX = 0.0 ! ! A17 A(1,12,9) 121.4414 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1187 -DE/DX = 0.0 ! ! D1 D(4,7,10,5) 0.0043 -DE/DX = 0.0 ! ! D2 D(4,7,10,9) -179.9957 -DE/DX = 0.0 ! ! D3 D(11,7,10,5) -179.9997 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0002 -DE/DX = 0.0 ! ! D5 D(4,7,11,3) 0.0005 -DE/DX = 0.0 ! ! D6 D(4,7,11,8) -179.9991 -DE/DX = 0.0 ! ! D7 D(10,7,11,3) -179.9954 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.005 -DE/DX = 0.0 ! ! D9 D(2,8,11,3) 0.0034 -DE/DX = 0.0 ! ! D10 D(2,8,11,7) -179.997 -DE/DX = 0.0 ! ! D11 D(12,8,11,3) 179.9928 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) -0.0076 -DE/DX = 0.0 ! ! D13 D(2,8,12,1) -0.0061 -DE/DX = 0.0 ! ! D14 D(2,8,12,9) 179.9942 -DE/DX = 0.0 ! ! D15 D(11,8,12,1) -179.9955 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0048 -DE/DX = 0.0 ! ! D17 D(6,9,10,5) 0.0003 -DE/DX = 0.0 ! ! D18 D(6,9,10,7) -179.9996 -DE/DX = 0.0 ! ! D19 D(12,9,10,5) 179.9967 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) -0.0033 -DE/DX = 0.0 ! ! D21 D(6,9,12,1) -0.0025 -DE/DX = 0.0 ! ! D22 D(6,9,12,8) 179.9973 -DE/DX = 0.0 ! ! D23 D(10,9,12,1) -179.9989 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.882441 -1.334755 0.000564 2 1 0 0.650138 -1.138568 0.001238 3 1 0 2.086423 0.956495 0.000436 4 1 0 0.650418 3.051687 -0.001437 5 1 0 -1.882276 3.248102 -0.002433 6 1 0 -2.978484 0.956722 -0.001241 7 7 0 0.145437 2.177312 -0.001074 8 7 0 0.145297 -0.264101 0.000449 9 7 0 -1.968755 0.956659 -0.000918 10 5 0 -1.284759 2.213287 -0.001548 11 5 0 0.891493 0.956555 -0.000022 12 5 0 -1.284910 -0.299958 0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065200 4.190255 2.540067 0.000000 5 H 4.582858 5.065176 4.582798 2.540299 0.000000 6 H 2.540114 4.190125 5.064907 4.190204 2.540098 7 N 4.055479 3.354070 2.292994 1.009721 2.293079 8 N 2.293038 1.009731 2.292995 3.354042 4.055445 9 N 2.293040 3.353891 4.055178 3.353984 2.293075 10 B 3.598032 3.870241 3.597833 2.108987 1.194935 11 B 3.597890 2.108979 1.194931 2.108956 3.597914 12 B 1.194927 2.108953 3.597855 3.870274 3.597996 6 7 8 9 10 6 H 0.000000 7 N 3.353912 0.000000 8 N 3.353866 2.441414 0.000000 9 N 1.009729 2.441271 2.441203 0.000000 10 B 2.108948 1.430649 2.860510 1.430722 0.000000 11 B 3.869976 1.430681 1.430667 2.860248 2.513055 12 B 2.108895 2.860552 1.430657 1.430640 2.513245 11 12 11 B 0.000000 12 B 2.513076 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.424817 1.058876 0.000021 2 1 0 -1.946993 -1.435946 0.000025 3 1 0 0.295380 -2.629246 0.000109 4 1 0 2.217075 -0.968214 0.000023 5 1 0 2.129385 1.570571 -0.000053 6 1 0 -0.270094 2.403996 0.000021 7 7 0 1.291770 -0.564052 -0.000013 8 7 0 -1.134384 -0.836594 -0.000047 9 7 0 -0.157380 1.400578 0.000028 10 5 0 1.167781 0.861214 -0.000015 11 5 0 0.161978 -1.441785 0.000026 12 5 0 -1.329755 0.580660 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688820 5.2680007 2.6342207 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42107 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31030 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71121 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16622 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455281 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779602 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779583 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000107 -0.003444 0.455287 7 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 8 N -0.037319 0.356191 -0.037330 0.002240 -0.000062 0.002242 9 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 10 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 11 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 12 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 7 8 9 10 11 12 1 H -0.000062 -0.037319 -0.037317 0.002907 0.002906 0.383128 2 H 0.002241 0.356191 0.002242 0.000833 -0.030038 -0.030043 3 H -0.037335 -0.037330 -0.000062 0.002907 0.383126 0.002908 4 H 0.356187 0.002240 0.002241 -0.030033 -0.030044 0.000833 5 H -0.037334 -0.000062 -0.037330 0.383111 0.002907 0.002908 6 H 0.002242 0.002242 0.356183 -0.030033 0.000834 -0.030043 7 N 6.335191 -0.026597 -0.026604 0.460142 0.460174 -0.017055 8 N -0.026597 6.335033 -0.026638 -0.017042 0.460202 0.460180 9 N -0.026604 -0.026638 6.335124 0.460171 -0.017054 0.460213 10 B 0.460142 -0.017042 0.460171 3.477536 -0.009063 -0.009059 11 B 0.460174 0.460202 -0.017054 -0.009063 3.477633 -0.009048 12 B -0.017055 0.460180 0.460213 -0.009059 -0.009048 3.477690 Mulliken charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 N -0.471190 8 N -0.471100 9 N -0.471171 10 B 0.307621 11 B 0.307464 12 B 0.307387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220806 8 N -0.220711 9 N -0.220785 10 B 0.220911 11 B 0.220727 12 B 0.220664 Electronic spatial extent (au): = 476.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7403 YYY= 13.5876 ZZZ= 0.0000 XYY= -4.7393 XXY= -13.5891 XXZ= 0.0006 XZZ= 0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8844 YYYY= -303.8599 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= 0.0005 YYYX= 0.0012 YYYZ= 0.0013 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -101.2880 XXZZ= -61.7579 YYZZ= -61.7520 XXYZ= -0.0005 YYXZ= -0.0002 ZZXY= 0.0002 N-N= 1.977435855885D+02 E-N=-9.594896070464D+02 KE= 2.403797617677D+02 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|JK1911|19 -Nov-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BNBN||0,1|H,-1. 8824413079,-1.3347553889,0.0005639263|H,0.6501383226,-1.1385680428,0.0 012376728|H,2.0864233824,0.9564948556,0.0004355626|H,0.6504184027,3.05 168656,-0.0014369226|H,-1.8822755015,3.2481018258,-0.0024325023|H,-2.9 784837056,0.9567218359,-0.0012408313|N,0.1454373848,2.1773119923,-0.00 10737093|N,0.1452972917,-0.2641012745,0.0004492271|N,-1.9687548575,0.9 566590443,-0.0009176536|B,-1.284758812,2.2132868045,-0.0015477386|B,0. 8914925047,0.9565547722,-0.0000223431|B,-1.2849101443,-0.2999576644,0. 0000743121||Version=EM64W-G09RevD.01|State=1-A|HF=-242.6845874|RMSD=2. 939e-009|RMSF=6.610e-005|Dipole=-0.0000422,0.0000719,0.0000547|Quadrup ole=0.8859954,0.8873727,-1.7733681,-0.0000937,0.0009396,-0.001753|PG=C 01 [X(B3H6N3)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 17:56:58 2013.