Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9104. 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 04-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_borazine_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -3.64573 -0.813 0.00045 H -1.15131 -0.81319 0.00132 H 0.0964 1.34715 0.00063 H -1.15073 3.50772 -0.00126 H -3.64588 3.50778 -0.00263 H -4.89296 1.34748 -0.00086 B -1.70093 2.55558 -0.0012 B -1.70082 0.13932 0. B -3.79336 1.34729 -0.00068 N -3.09576 2.5555 -0.00168 N -1.00328 1.34707 0. N -3.09598 0.13932 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 -3.645734 -0.812998 0.000450 2 1 0 -1.151307 -0.813194 0.001315 3 1 0 0.096403 1.347150 0.000634 4 1 0 -1.150731 3.507722 -0.001258 5 1 0 -3.645878 3.507782 -0.002631 6 1 0 -4.892961 1.347478 -0.000862 7 5 0 -1.700931 2.555579 -0.001199 8 5 0 -1.700815 0.139319 0.000000 9 5 0 -3.793357 1.347295 -0.000682 10 7 0 -3.095756 2.555501 -0.001678 11 7 0 -1.003277 1.347070 0.000000 12 7 0 -3.095975 0.139319 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 B 3.889675 3.413316 2.165806 1.099680 2.165528 8 B 2.165553 1.099655 2.165375 3.413024 3.889707 9 B 2.165331 3.412938 3.889760 3.413344 2.165516 10 N 3.413102 3.889601 3.413209 2.165606 1.099761 11 N 3.412986 2.165330 1.099680 2.165678 3.413506 12 N 1.099610 2.165414 3.413229 3.889745 3.413055 6 7 8 9 10 6 H 0.000000 7 B 3.412999 0.000000 8 B 3.413128 2.416260 0.000000 9 B 1.099604 2.416236 2.416183 0.000000 10 N 2.165471 1.394825 2.789946 1.395138 0.000000 11 N 3.889684 1.395427 1.394712 2.790080 2.416356 12 N 2.165365 2.790065 1.395160 1.394829 2.416183 11 12 11 N 0.000000 12 N 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 0.295934 2.476980 0.000011 2 1 0 -1.997045 1.494934 0.000166 3 1 0 -2.293277 -0.982184 0.000483 4 1 0 -0.296134 -2.477121 0.000300 5 1 0 1.997454 -1.494667 -0.000362 6 1 0 2.293125 0.982168 0.000408 7 5 0 -0.165308 -1.385251 -0.000081 8 5 0 -1.116862 0.835754 -0.000396 9 5 0 1.282286 0.549347 0.000275 10 7 0 1.116798 -0.835941 -0.000163 11 7 0 -1.282472 -0.549091 0.000162 12 7 0 0.165583 1.385123 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035910 5.5032328 2.7517061 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 201.4996897819 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -242.643812791 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 -- -14.31520 -14.31518 -14.31515 -6.72244 -6.72238 Alpha occ. eigenvalues -- -6.72235 -0.89037 -0.82753 -0.82750 -0.53976 Alpha occ. eigenvalues -- -0.52466 -0.52463 -0.43622 -0.43199 -0.43198 Alpha occ. eigenvalues -- -0.38972 -0.36795 -0.31465 -0.31458 -0.27703 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03658 0.03664 0.05600 0.09770 0.09774 Alpha virt. eigenvalues -- 0.13940 0.18921 0.21994 0.21997 0.25082 Alpha virt. eigenvalues -- 0.29744 0.29747 0.31245 0.36644 0.36647 Alpha virt. eigenvalues -- 0.42462 0.42464 0.42993 0.47721 0.48273 Alpha virt. eigenvalues -- 0.48274 0.58168 0.58171 0.68620 0.71745 Alpha virt. eigenvalues -- 0.78010 0.78014 0.79155 0.79156 0.80877 Alpha virt. eigenvalues -- 0.80886 0.82745 0.89473 0.92628 0.92922 Alpha virt. eigenvalues -- 0.92927 1.02328 1.09151 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22399 1.23332 1.23338 1.29134 Alpha virt. eigenvalues -- 1.29137 1.30194 1.31427 1.31432 1.45584 Alpha virt. eigenvalues -- 1.45587 1.51665 1.69797 1.78304 1.78312 Alpha virt. eigenvalues -- 1.88296 1.88311 1.88338 1.88348 1.94704 Alpha virt. eigenvalues -- 1.94928 1.94934 2.01127 2.18252 2.18269 Alpha virt. eigenvalues -- 2.28915 2.28920 2.29462 2.34591 2.38504 Alpha virt. eigenvalues -- 2.38508 2.38851 2.40596 2.40600 2.49018 Alpha virt. eigenvalues -- 2.54049 2.54065 2.54242 2.55868 2.55870 Alpha virt. eigenvalues -- 2.72623 2.77337 2.77344 2.91694 2.93561 Alpha virt. eigenvalues -- 2.93584 3.16903 3.16906 3.17973 3.21033 Alpha virt. eigenvalues -- 3.50219 3.50231 3.61405 3.61417 3.64335 Alpha virt. eigenvalues -- 4.11380 4.19283 4.19290 4.26965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470678 -0.005332 -0.000093 0.000014 -0.000093 -0.005337 2 H -0.005332 0.798187 -0.005339 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005339 0.470679 -0.005325 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005325 0.798093 -0.005335 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005335 0.470709 -0.005334 6 H -0.005337 -0.000221 0.000014 -0.000221 -0.005334 0.798136 7 B 0.001016 0.004380 -0.029146 0.380282 -0.029175 0.004380 8 B -0.029156 0.380292 -0.029182 0.004381 0.001015 0.004380 9 B -0.029182 0.004385 0.001016 0.004374 -0.029163 0.380287 10 N 0.002080 -0.000057 0.002076 -0.045315 0.342381 -0.045366 11 N 0.002078 -0.045349 0.342393 -0.045367 0.002079 -0.000056 12 N 0.342416 -0.045384 0.002080 -0.000056 0.002078 -0.045342 7 8 9 10 11 12 1 H 0.001016 -0.029156 -0.029182 0.002080 0.002078 0.342416 2 H 0.004380 0.380292 0.004385 -0.000057 -0.045349 -0.045384 3 H -0.029146 -0.029182 0.001016 0.002076 0.342393 0.002080 4 H 0.380282 0.004381 0.004374 -0.045315 -0.045367 -0.000056 5 H -0.029175 0.001015 -0.029163 0.342381 0.002079 0.002078 6 H 0.004380 0.004380 0.380287 -0.045366 -0.000056 -0.045342 7 B 3.484302 -0.011206 -0.011207 0.479382 0.478999 -0.022881 8 B -0.011206 3.484342 -0.011210 -0.022877 0.479407 0.479082 9 B -0.011207 -0.011210 3.484380 0.479088 -0.022879 0.479387 10 N 0.479382 -0.022877 0.479088 6.286837 -0.020945 -0.020950 11 N 0.478999 0.479407 -0.022879 -0.020945 6.287007 -0.020930 12 N -0.022881 0.479082 0.479387 -0.020950 -0.020930 6.286823 Mulliken charges: 1 1 H 0.250913 2 H -0.085356 3 H 0.250919 4 H -0.085305 5 H 0.250916 6 H -0.085319 7 B 0.270873 8 B 0.270731 9 B 0.270724 10 N -0.436337 11 N -0.436437 12 N -0.436324 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185569 8 B 0.185376 9 B 0.185405 10 N -0.185420 11 N -0.185518 12 N -0.185410 Electronic spatial extent (au): = 458.6926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0010 Z= -0.0007 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3451 YY= -32.3460 ZZ= -36.4062 XY= 0.0006 XZ= -0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3540 YY= 1.3531 ZZ= -2.7071 XY= 0.0006 XZ= -0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5508 YYY= 14.9093 ZZZ= -0.0002 XYY= 5.5559 XXY= -14.9128 XXZ= 0.0006 XZZ= 0.0006 YZZ= 0.0002 YYZ= -0.0016 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5833 YYYY= -278.5901 ZZZZ= -35.7186 XXXY= 0.0007 XXXZ= -0.0210 YYYX= 0.0053 YYYZ= 0.0033 ZZZX= -0.0018 ZZZY= 0.0001 XXYY= -92.8657 XXZZ= -58.7373 YYZZ= -58.7344 XXYZ= -0.0017 YYXZ= -0.0060 ZZXY= 0.0002 N-N= 2.014996897819D+02 E-N=-9.674877945386D+02 KE= 2.408025001829D+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 0.031081337 0.053837213 -0.000022923 2 1 0.029333411 -0.050816649 0.000017907 3 1 -0.062200852 -0.000010348 -0.000042150 4 1 0.029319263 0.050790035 -0.000024227 5 1 0.031145482 -0.053878576 0.000062530 6 1 -0.058707155 0.000007311 0.000005885 7 5 -0.002012102 -0.004156565 0.000029970 8 5 -0.002405856 0.003728516 0.000089376 9 5 0.004537609 0.000124521 -0.000044816 10 7 -0.035527866 0.061237275 -0.000067223 11 7 0.070659755 0.000437296 -0.000007021 12 7 -0.035223027 -0.061300029 0.000002690 ------------------------------------------------------------------- Cartesian Forces: Max 0.070659755 RMS 0.032059045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062232994 RMS 0.023186934 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=-6.91847910D-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)= 0.04846133 RMS(Int)= 0.00021394 Iteration 2 RMS(Cart)= 0.00021823 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.06217 0.00000 -0.11197 -0.11197 1.96599 R2 2.07805 0.05868 0.00000 0.10570 0.10570 2.18375 R3 2.07809 -0.06220 0.00000 -0.11206 -0.11206 1.96603 R4 2.07809 0.05865 0.00000 0.10565 0.10565 2.18375 R5 2.07825 -0.06223 0.00000 -0.11214 -0.11214 1.96610 R6 2.07795 0.05871 0.00000 0.10574 0.10574 2.18369 R7 2.63584 0.03143 0.00000 0.04307 0.04307 2.67891 R8 2.63697 0.03106 0.00000 0.04264 0.04264 2.67962 R9 2.63562 0.03153 0.00000 0.04321 0.04321 2.67883 R10 2.63647 0.03127 0.00000 0.04291 0.04291 2.67938 R11 2.63643 0.03129 0.00000 0.04293 0.04293 2.67936 R12 2.63584 0.03144 0.00000 0.04311 0.04311 2.67895 A1 2.09483 0.00575 0.00000 0.01454 0.01454 2.10937 A2 2.09407 0.00580 0.00000 0.01471 0.01471 2.10878 A3 2.09429 -0.01154 0.00000 -0.02925 -0.02925 2.06504 A4 2.09458 0.00579 0.00000 0.01463 0.01463 2.10921 A5 2.09406 0.00582 0.00000 0.01473 0.01473 2.10878 A6 2.09455 -0.01160 0.00000 -0.02936 -0.02936 2.06519 A7 2.09426 0.00579 0.00000 0.01466 0.01466 2.10891 A8 2.09453 0.00579 0.00000 0.01465 0.01465 2.10918 A9 2.09440 -0.01158 0.00000 -0.02930 -0.02930 2.06509 A10 2.09459 -0.00580 0.00000 -0.01470 -0.01470 2.07989 A11 2.09411 -0.00577 0.00000 -0.01458 -0.01458 2.07954 A12 2.09448 0.01157 0.00000 0.02928 0.02928 2.12376 A13 2.09427 -0.00579 0.00000 -0.01465 -0.01465 2.07962 A14 2.09462 -0.00581 0.00000 -0.01469 -0.01469 2.07992 A15 2.09429 0.01160 0.00000 0.02934 0.02934 2.12364 A16 2.09435 -0.00578 0.00000 -0.01465 -0.01465 2.07970 A17 2.09447 -0.00578 0.00000 -0.01464 -0.01464 2.07983 A18 2.09437 0.01156 0.00000 0.02929 0.02929 2.12366 D1 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D2 -3.14083 -0.00002 0.00000 -0.00015 -0.00015 -3.14098 D3 -3.14158 0.00000 0.00000 0.00003 0.00002 -3.14156 D4 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 D5 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00023 D6 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D7 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D8 0.00060 -0.00002 0.00000 -0.00014 -0.00015 0.00045 D9 0.00072 -0.00002 0.00000 -0.00017 -0.00017 0.00055 D10 -3.14120 -0.00002 0.00000 -0.00012 -0.00012 -3.14132 D11 3.14093 0.00003 0.00000 0.00019 0.00019 3.14112 D12 -0.00099 0.00003 0.00000 0.00024 0.00024 -0.00075 D13 -0.00091 0.00003 0.00000 0.00021 0.00021 -0.00070 D14 3.14078 0.00002 0.00000 0.00020 0.00021 3.14098 D15 -3.14112 -0.00002 0.00000 -0.00015 -0.00015 -3.14127 D16 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 D17 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D18 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14138 D19 3.14116 0.00001 0.00000 0.00008 0.00008 3.14123 D20 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00054 D21 -0.00010 0.00001 0.00000 0.00007 0.00008 -0.00002 D22 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D23 -3.14124 -0.00001 0.00000 -0.00005 -0.00005 -3.14129 D24 0.00026 -0.00001 0.00000 -0.00005 -0.00004 0.00022 Item Value Threshold Converged? Maximum Force 0.062233 0.000450 NO RMS Force 0.023187 0.000300 NO Maximum Displacement 0.171118 0.001800 NO RMS Displacement 0.048535 0.001200 NO Predicted change in Energy=-3.522280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.621408 -0.770899 0.000416 2 1 0 -1.106021 -0.891594 0.001369 3 1 0 0.047671 1.347257 0.000522 4 1 0 -1.105492 3.586059 -0.001322 5 1 0 -3.621418 3.465615 -0.002544 6 1 0 -4.983513 1.347525 -0.000941 7 5 0 -1.683594 2.585467 -0.001172 8 5 0 -1.683555 0.109327 0.000141 9 5 0 -3.827952 1.347323 -0.000742 10 7 0 -3.101060 2.564673 -0.001655 11 7 0 -0.992710 1.347169 -0.000001 12 7 0 -3.101270 0.130099 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518280 0.000000 3 H 4.236593 2.518622 0.000000 4 H 5.031195 4.477654 2.518337 0.000000 5 H 4.236516 5.031153 4.236704 2.518808 0.000000 6 H 2.518542 4.477566 5.031184 4.477732 2.518256 7 B 3.875606 3.524705 2.128484 1.155590 2.128339 8 B 2.128396 1.155590 2.128289 3.524462 3.875564 9 B 2.128269 3.524437 3.875623 3.524731 2.128338 10 N 3.375917 3.990735 3.375887 2.241768 1.040418 11 N 3.375835 2.241629 1.040381 2.241729 3.376081 12 N 1.040356 2.241623 3.375989 3.990839 3.375830 6 7 8 9 10 6 H 0.000000 7 B 3.524481 0.000000 8 B 3.524608 2.476141 0.000000 9 B 1.155561 2.476141 2.476101 0.000000 10 N 2.241669 1.417619 2.835146 1.417856 0.000000 11 N 3.990803 1.417993 1.417575 2.835242 2.434637 12 N 2.241643 2.835249 1.417868 1.417639 2.434575 11 12 11 N 0.000000 12 N 2.434602 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 1.357538 2.034667 -0.000018 2 1 0 -1.144769 2.317853 0.000127 3 1 0 -2.440897 0.158337 0.000353 4 1 0 -1.435001 -2.150384 0.000254 5 1 0 1.083447 -2.192973 -0.000310 6 1 0 2.579728 -0.167447 0.000356 7 5 0 -0.793372 -1.189291 -0.000057 8 5 0 -0.633205 1.281664 -0.000303 9 5 0 1.426601 -0.092481 0.000218 10 7 0 0.622470 -1.260251 -0.000140 11 7 0 -1.402690 0.091112 0.000133 12 7 0 0.780196 1.169209 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537550 5.3536394 2.6768487 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 199.1096802314 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: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972576 -0.000001 -0.000002 0.232585 Ang= -26.90 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -242.678828435 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.012752939 0.022094513 -0.000006658 2 1 0.010561796 -0.018279103 -0.000012433 3 1 -0.025529209 -0.000009495 -0.000016818 4 1 0.010540640 0.018284619 -0.000017453 5 1 0.012791580 -0.022119717 0.000029520 6 1 -0.021123727 -0.000000879 0.000005389 7 5 -0.000588310 -0.001396618 0.000028656 8 5 -0.000817982 0.001156284 0.000084691 9 5 0.001468269 0.000075000 -0.000038083 10 7 -0.013600746 0.023366730 -0.000023064 11 7 0.026949919 0.000213481 -0.000024731 12 7 -0.013405168 -0.023384817 -0.000009016 ------------------------------------------------------------------- Cartesian Forces: Max 0.026949919 RMS 0.012341356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025552045 RMS 0.008773992 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 TightC=F 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. 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 0.22174 0.32670 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34813 0.42220 Eigenvalues --- 0.42237 0.46441 0.46461 0.46467 0.46941 RFO step: Lambda=-1.65301847D-04 EMin= 2.28422343D-02 Quartic linear search produced a step of 0.59664. Iteration 1 RMS(Cart)= 0.02877653 RMS(Int)= 0.00007180 Iteration 2 RMS(Cart)= 0.00007772 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96599 -0.02551 -0.06681 -0.00934 -0.07615 1.88984 R2 2.18375 0.02111 0.06307 -0.00523 0.05784 2.24158 R3 1.96603 -0.02553 -0.06686 -0.00936 -0.07622 1.88981 R4 2.18375 0.02111 0.06304 -0.00520 0.05783 2.24158 R5 1.96610 -0.02555 -0.06691 -0.00942 -0.07633 1.88978 R6 2.18369 0.02112 0.06309 -0.00522 0.05787 2.24156 R7 2.67891 0.01069 0.02570 -0.00401 0.02169 2.70060 R8 2.67962 0.01050 0.02544 -0.00419 0.02125 2.70087 R9 2.67883 0.01072 0.02578 -0.00402 0.02176 2.70059 R10 2.67938 0.01058 0.02560 -0.00416 0.02144 2.70082 R11 2.67936 0.01059 0.02561 -0.00415 0.02146 2.70082 R12 2.67895 0.01068 0.02572 -0.00404 0.02168 2.70063 A1 2.10937 0.00225 0.00868 0.00038 0.00905 2.11842 A2 2.10878 0.00229 0.00878 0.00062 0.00940 2.11818 A3 2.06504 -0.00454 -0.01745 -0.00100 -0.01845 2.04659 A4 2.10921 0.00227 0.00873 0.00046 0.00919 2.11840 A5 2.10878 0.00230 0.00879 0.00063 0.00942 2.11820 A6 2.06519 -0.00457 -0.01752 -0.00109 -0.01860 2.04659 A7 2.10891 0.00228 0.00875 0.00056 0.00931 2.11822 A8 2.10918 0.00227 0.00874 0.00047 0.00921 2.11839 A9 2.06509 -0.00456 -0.01748 -0.00103 -0.01851 2.04658 A10 2.07989 -0.00229 -0.00877 -0.00055 -0.00932 2.07057 A11 2.07954 -0.00226 -0.00870 -0.00043 -0.00913 2.07041 A12 2.12376 0.00454 0.01747 0.00098 0.01845 2.14221 A13 2.07962 -0.00228 -0.00874 -0.00048 -0.00922 2.07040 A14 2.07992 -0.00229 -0.00877 -0.00057 -0.00934 2.07059 A15 2.12364 0.00457 0.01751 0.00105 0.01856 2.14220 A16 2.07970 -0.00228 -0.00874 -0.00052 -0.00926 2.07044 A17 2.07983 -0.00228 -0.00874 -0.00056 -0.00929 2.07053 A18 2.12366 0.00455 0.01748 0.00108 0.01856 2.14221 D1 0.00043 -0.00001 -0.00007 -0.00035 -0.00041 0.00002 D2 -3.14098 -0.00001 -0.00009 -0.00048 -0.00058 -3.14156 D3 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14153 D4 0.00021 0.00000 -0.00001 -0.00011 -0.00013 0.00008 D5 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00009 D6 -3.14154 0.00000 -0.00001 -0.00006 -0.00008 3.14157 D7 -3.14142 -0.00001 -0.00006 -0.00026 -0.00032 3.14145 D8 0.00045 -0.00001 -0.00009 -0.00043 -0.00052 -0.00007 D9 0.00055 -0.00002 -0.00010 -0.00047 -0.00057 -0.00003 D10 -3.14132 -0.00001 -0.00007 -0.00030 -0.00037 3.14150 D11 3.14112 0.00002 0.00011 0.00050 0.00061 -3.14146 D12 -0.00075 0.00002 0.00014 0.00068 0.00082 0.00006 D13 -0.00070 0.00002 0.00013 0.00062 0.00075 0.00005 D14 3.14098 0.00002 0.00012 0.00059 0.00071 -3.14149 D15 -3.14127 -0.00001 -0.00009 -0.00036 -0.00044 3.14148 D16 0.00041 -0.00001 -0.00009 -0.00039 -0.00047 -0.00006 D17 -0.00003 0.00000 -0.00003 -0.00008 -0.00011 -0.00015 D18 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D19 3.14123 0.00001 0.00005 0.00025 0.00029 3.14153 D20 -0.00054 0.00001 0.00007 0.00039 0.00046 -0.00008 D21 -0.00002 0.00001 0.00004 0.00018 0.00022 0.00020 D22 3.14148 0.00001 0.00005 0.00021 0.00026 -3.14144 D23 -3.14129 -0.00001 -0.00003 -0.00016 -0.00018 -3.14147 D24 0.00022 0.00000 -0.00003 -0.00013 -0.00015 0.00007 Item Value Threshold Converged? Maximum Force 0.025552 0.000450 NO RMS Force 0.008774 0.000300 NO Maximum Displacement 0.093554 0.001800 NO RMS Displacement 0.028804 0.001200 NO Predicted change in Energy=-5.959274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.602975 -0.738945 0.000388 2 1 0 -1.081201 -0.934457 0.001340 3 1 0 0.010717 1.347279 0.000219 4 1 0 -1.080838 3.628917 -0.001498 5 1 0 -3.602843 3.433673 -0.002297 6 1 0 -5.033020 1.347526 -0.001212 7 5 0 -1.674105 2.601741 -0.001032 8 5 0 -1.674147 0.092905 0.000596 9 5 0 -3.846837 1.347377 -0.000946 10 7 0 -3.102796 2.567643 -0.001526 11 7 0 -0.989328 1.347229 -0.000016 12 7 0 -3.102950 0.127135 0.000072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529342 0.000000 3 H 4.172661 2.529546 0.000000 4 H 5.043748 4.563375 2.529302 0.000000 5 H 4.172619 5.043734 4.172633 2.529552 0.000000 6 H 2.529505 4.563368 5.043737 4.563385 2.529311 7 B 3.857554 3.585559 2.100548 1.186194 2.100510 8 B 2.100560 1.186196 2.100529 3.585442 3.857539 9 B 2.100527 3.585459 3.857555 3.585551 2.100516 10 N 3.344205 4.043706 3.344137 2.283553 1.000028 11 N 3.344140 2.283535 1.000045 2.283523 3.344207 12 N 1.000061 2.283517 3.344200 4.043688 3.344113 6 7 8 9 10 6 H 0.000000 7 B 3.585437 0.000000 8 B 3.585541 2.508836 0.000000 9 B 1.186183 2.508823 2.508841 0.000000 10 N 2.283517 1.429098 2.857511 1.429212 0.000000 11 N 4.043692 1.429238 1.429092 2.857510 2.440525 12 N 2.283534 2.857493 1.429212 1.429111 2.440508 11 12 11 N 0.000000 12 N 2.440497 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 -0.292611 2.391245 -0.000085 2 1 0 -2.424762 1.030546 -0.000078 3 1 0 -1.924554 -1.449050 -0.000081 4 1 0 0.319888 -2.615176 0.000029 5 1 0 2.217179 -0.942178 -0.000077 6 1 0 2.104842 1.584637 0.000127 7 5 0 0.175964 -1.437745 0.000024 8 5 0 -1.333106 0.566492 0.000033 9 5 0 1.157157 0.871249 0.000007 10 7 0 1.296779 -0.551126 -0.000028 11 7 0 -1.125687 -0.847468 0.000009 12 7 0 -0.171101 1.398593 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2855108 5.2854305 2.6427353 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 198.1678241004 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: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937622 0.000000 -0.000001 -0.347656 Ang= -40.69 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -242.684238390 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.004413385 -0.007636695 0.000006692 2 1 0.002171230 -0.003750910 0.000007417 3 1 0.008834417 -0.000006031 0.000006064 4 1 0.002161000 0.003757130 -0.000001695 5 1 -0.004420740 0.007667582 -0.000003809 6 1 -0.004339869 -0.000003931 -0.000006271 7 5 -0.001225702 -0.002250085 -0.000005593 8 5 -0.001312789 0.002177958 -0.000017982 9 5 0.002562275 0.000042698 0.000005664 10 7 0.004072874 -0.007135501 0.000008200 11 7 -0.008212045 0.000066209 0.000002066 12 7 0.004122733 0.007071577 -0.000000753 ------------------------------------------------------------------- Cartesian Forces: Max 0.008834417 RMS 0.003771724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008850690 RMS 0.002357370 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=-5.96D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4787D-01 Trust test= 9.08D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-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 --- 0.21826 0.22000 0.22000 0.29907 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42292 Eigenvalues --- 0.43424 0.46102 0.46442 0.46462 0.46467 RFO step: Lambda=-6.83583360D-04 EMin= 2.28422297D-02 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.00723370 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88984 0.00882 0.00606 0.01406 0.02011 1.90996 R2 2.24158 0.00433 -0.00460 0.01992 0.01532 2.25690 R3 1.88981 0.00883 0.00606 0.01409 0.02016 1.90997 R4 2.24158 0.00433 -0.00460 0.01992 0.01532 2.25690 R5 1.88978 0.00885 0.00607 0.01413 0.02020 1.90998 R6 2.24156 0.00434 -0.00460 0.01994 0.01533 2.25689 R7 2.70060 0.00124 -0.00173 0.00543 0.00370 2.70430 R8 2.70087 0.00117 -0.00169 0.00526 0.00357 2.70443 R9 2.70059 0.00125 -0.00173 0.00545 0.00372 2.70432 R10 2.70082 0.00120 -0.00171 0.00532 0.00362 2.70444 R11 2.70082 0.00119 -0.00171 0.00532 0.00361 2.70443 R12 2.70063 0.00123 -0.00172 0.00542 0.00370 2.70433 A1 2.11842 0.00013 -0.00072 0.00181 0.00109 2.11951 A2 2.11818 0.00015 -0.00075 0.00197 0.00122 2.11940 A3 2.04659 -0.00027 0.00147 -0.00378 -0.00231 2.04428 A4 2.11840 0.00013 -0.00073 0.00185 0.00112 2.11952 A5 2.11820 0.00014 -0.00075 0.00196 0.00121 2.11941 A6 2.04659 -0.00028 0.00148 -0.00381 -0.00233 2.04426 A7 2.11822 0.00014 -0.00074 0.00193 0.00119 2.11941 A8 2.11839 0.00013 -0.00073 0.00185 0.00112 2.11950 A9 2.04658 -0.00027 0.00147 -0.00378 -0.00230 2.04427 A10 2.07057 -0.00014 0.00074 -0.00193 -0.00118 2.06939 A11 2.07041 -0.00013 0.00073 -0.00185 -0.00112 2.06928 A12 2.14221 0.00027 -0.00147 0.00377 0.00231 2.14451 A13 2.07040 -0.00013 0.00073 -0.00187 -0.00113 2.06927 A14 2.07059 -0.00014 0.00074 -0.00194 -0.00120 2.06939 A15 2.14220 0.00028 -0.00148 0.00381 0.00233 2.14453 A16 2.07044 -0.00013 0.00074 -0.00187 -0.00114 2.06930 A17 2.07053 -0.00014 0.00074 -0.00191 -0.00117 2.06936 A18 2.14221 0.00027 -0.00148 0.00378 0.00231 2.14452 D1 0.00002 0.00000 0.00003 -0.00007 -0.00003 -0.00001 D2 -3.14156 0.00000 0.00005 -0.00008 -0.00003 -3.14159 D3 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D4 0.00008 0.00000 0.00001 -0.00008 -0.00007 0.00002 D5 -0.00009 0.00000 -0.00001 0.00007 0.00006 -0.00004 D6 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D7 3.14145 0.00000 0.00003 0.00007 0.00009 3.14154 D8 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00003 D9 -0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00004 D10 3.14150 0.00000 0.00003 0.00001 0.00004 3.14154 D11 -3.14146 0.00000 -0.00005 -0.00003 -0.00008 -3.14154 D12 0.00006 0.00000 -0.00006 0.00004 -0.00003 0.00004 D13 0.00005 0.00000 -0.00006 0.00007 0.00001 0.00005 D14 -3.14149 0.00000 -0.00006 0.00002 -0.00003 -3.14153 D15 3.14148 0.00000 0.00003 0.00004 0.00007 3.14156 D16 -0.00006 0.00000 0.00004 0.00000 0.00003 -0.00002 D17 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00006 D18 3.14143 0.00000 0.00000 0.00008 0.00008 3.14151 D19 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14158 D20 -0.00008 0.00000 -0.00004 0.00011 0.00008 0.00000 D21 0.00020 0.00000 -0.00002 -0.00009 -0.00010 0.00010 D22 -3.14144 0.00000 -0.00002 -0.00004 -0.00006 -3.14151 D23 -3.14147 0.00000 0.00001 -0.00011 -0.00010 -3.14157 D24 0.00007 0.00000 0.00001 -0.00007 -0.00006 0.00001 Item Value Threshold Converged? Maximum Force 0.008851 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.021858 0.001800 NO RMS Displacement 0.007233 0.001200 NO Predicted change in Energy=-3.845120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.608771 -0.748954 0.000447 2 1 0 -1.075680 -0.943960 0.001362 3 1 0 0.022284 1.347260 0.000249 4 1 0 -1.075381 3.638438 -0.001526 5 1 0 -3.608613 3.443732 -0.002227 6 1 0 -5.044002 1.347509 -0.001278 7 5 0 -1.672645 2.604210 -0.001058 8 5 0 -1.672727 0.090394 0.000567 9 5 0 -3.849706 1.347393 -0.000966 10 7 0 -3.103253 2.568424 -0.001509 11 7 0 -0.988427 1.347244 -0.000039 12 7 0 -3.103402 0.126332 0.000066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540587 0.000000 3 H 4.192693 2.540712 0.000000 4 H 5.066288 4.582398 2.540544 0.000000 5 H 4.192686 5.066320 4.192685 2.540704 0.000000 6 H 2.540678 4.582403 5.066286 4.582391 2.540569 7 B 3.871988 3.598038 2.110144 1.194300 2.110159 8 B 2.110159 1.194301 2.110160 3.597977 3.872019 9 B 2.110147 3.597989 3.871990 3.598023 2.110158 10 N 3.355675 4.055601 3.355626 2.292857 1.010719 11 N 3.355630 2.292865 1.010711 2.292844 3.355688 12 N 1.010705 2.292854 3.355678 4.055583 3.355649 6 7 8 9 10 6 H 0.000000 7 B 3.597964 0.000000 8 B 3.598032 2.513816 0.000000 9 B 1.194296 2.513799 2.513819 0.000000 10 N 2.292846 1.431055 2.861301 1.431123 0.000000 11 N 4.055575 1.431125 1.431062 2.861279 2.442084 12 N 2.292859 2.861283 1.431126 1.431070 2.442093 11 12 11 N 0.000000 12 N 2.442078 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 -1.427232 1.955128 -0.000020 2 1 0 -2.630542 -0.282421 -0.000039 3 1 0 -0.979548 -2.213595 -0.000033 4 1 0 1.559838 -2.136899 0.000013 5 1 0 2.406822 0.258470 -0.000004 6 1 0 1.070684 2.419309 0.000059 7 5 0 0.855735 -1.172228 0.000007 8 5 0 -1.443061 -0.154972 0.000020 9 5 0 0.587322 1.327200 -0.000011 10 7 0 1.401886 0.150511 -0.000009 11 7 0 -0.570593 -1.289316 0.000001 12 7 0 -0.831293 1.138806 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654783 5.2654118 2.6327225 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 197.6843841221 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: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.967812 0.000000 0.000000 -0.251673 Ang= -29.15 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -242.684595269 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000442290 0.000770492 0.000000634 2 1 0.000188029 -0.000319422 0.000003237 3 1 -0.000893848 -0.000004326 0.000001095 4 1 0.000183064 0.000323117 -0.000000156 5 1 0.000454796 -0.000777582 0.000000925 6 1 -0.000372914 -0.000002564 -0.000003481 7 5 -0.000331311 -0.000637381 -0.000001570 8 5 -0.000384808 0.000612594 -0.000009494 9 5 0.000719939 0.000019090 0.000006724 10 7 -0.000259567 0.000391076 -0.000000519 11 7 0.000458623 0.000023459 0.000002097 12 7 -0.000204294 -0.000398555 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893848 RMS 0.000372831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000900804 RMS 0.000263331 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= -3.57D-04 DEPred=-3.85D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.2140D-01 1.3588D-01 Trust test= 9.28D-01 RLast= 4.53D-02 DXMaxT set to 5.48D-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 --- 0.21587 0.22000 0.22000 0.27742 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46324 0.46442 0.46462 0.46467 0.49204 RFO step: Lambda=-5.52925516D-06 EMin= 2.28422228D-02 Quartic linear search produced a step of -0.05682. Iteration 1 RMS(Cart)= 0.00069532 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90996 -0.00089 -0.00114 -0.00065 -0.00180 1.90816 R2 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R3 1.90997 -0.00089 -0.00115 -0.00067 -0.00181 1.90815 R4 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R5 1.90998 -0.00090 -0.00115 -0.00068 -0.00183 1.90815 R6 2.25689 0.00037 -0.00087 0.00208 0.00121 2.25810 R7 2.70430 -0.00037 -0.00021 -0.00054 -0.00075 2.70355 R8 2.70443 -0.00041 -0.00020 -0.00062 -0.00083 2.70361 R9 2.70432 -0.00038 -0.00021 -0.00056 -0.00077 2.70354 R10 2.70444 -0.00041 -0.00021 -0.00062 -0.00083 2.70361 R11 2.70443 -0.00040 -0.00021 -0.00061 -0.00082 2.70361 R12 2.70433 -0.00038 -0.00021 -0.00056 -0.00077 2.70356 A1 2.11951 0.00001 -0.00006 0.00009 0.00002 2.11954 A2 2.11940 0.00002 -0.00007 0.00015 0.00008 2.11947 A3 2.04428 -0.00003 0.00013 -0.00023 -0.00010 2.04417 A4 2.11952 0.00001 -0.00006 0.00009 0.00002 2.11954 A5 2.11941 0.00002 -0.00007 0.00014 0.00008 2.11949 A6 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 A7 2.11941 0.00002 -0.00007 0.00015 0.00008 2.11949 A8 2.11950 0.00001 -0.00006 0.00010 0.00003 2.11954 A9 2.04427 -0.00003 0.00013 -0.00024 -0.00011 2.04416 A10 2.06939 -0.00002 0.00007 -0.00015 -0.00008 2.06931 A11 2.06928 -0.00001 0.00006 -0.00009 -0.00003 2.06926 A12 2.14451 0.00003 -0.00013 0.00024 0.00010 2.14462 A13 2.06927 -0.00001 0.00006 -0.00009 -0.00003 2.06924 A14 2.06939 -0.00002 0.00007 -0.00014 -0.00007 2.06932 A15 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14462 A16 2.06930 -0.00002 0.00006 -0.00011 -0.00005 2.06925 A17 2.06936 -0.00002 0.00007 -0.00013 -0.00007 2.06930 A18 2.14452 0.00003 -0.00013 0.00024 0.00011 2.14463 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00002 D6 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D7 3.14154 0.00000 -0.00001 0.00006 0.00005 -3.14159 D8 -0.00003 0.00000 0.00000 0.00006 0.00005 0.00002 D9 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00002 D10 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D11 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14157 D12 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D13 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D14 -3.14153 0.00000 0.00000 -0.00009 -0.00008 3.14157 D15 3.14156 0.00000 0.00000 0.00006 0.00005 -3.14157 D16 -0.00002 0.00000 0.00000 0.00005 0.00004 0.00002 D17 -0.00006 0.00000 0.00000 0.00007 0.00006 0.00000 D18 3.14151 0.00000 0.00000 0.00006 0.00005 3.14156 D19 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D20 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D21 0.00010 0.00000 0.00001 -0.00009 -0.00009 0.00001 D22 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14158 D23 -3.14157 0.00000 0.00001 -0.00001 0.00000 -3.14157 D24 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002672 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.034367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.608069 -0.747725 0.000461 2 1 0 -1.075545 -0.944161 0.001372 3 1 0 0.020870 1.347240 0.000279 4 1 0 -1.075267 3.638663 -0.001528 5 1 0 -3.607882 3.442506 -0.002224 6 1 0 -5.044262 1.347490 -0.001290 7 5 0 -1.672824 2.603870 -0.001071 8 5 0 -1.672932 0.090729 0.000517 9 5 0 -3.849329 1.347401 -0.000937 10 7 0 -3.103032 2.568024 -0.001506 11 7 0 -0.988882 1.347251 -0.000046 12 7 0 -3.103167 0.126733 0.000062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540206 0.000000 4 H 5.065124 4.582825 2.540106 0.000000 5 H 4.190232 5.065135 4.190225 2.540200 0.000000 6 H 2.540193 4.582836 5.065133 4.582837 2.540135 7 B 3.870189 3.597953 2.108961 1.194936 2.108972 8 B 2.108971 1.194935 2.108977 3.597921 3.870200 9 B 2.108972 3.597935 3.870199 3.597957 2.108972 10 N 3.353991 4.055386 3.353965 2.293055 1.009749 11 N 3.353962 2.293050 1.009752 2.293040 3.353992 12 N 1.009754 2.293048 3.353990 4.055371 3.353967 6 7 8 9 10 6 H 0.000000 7 B 3.597928 0.000000 8 B 3.597960 2.513141 0.000000 9 B 1.194934 2.513143 2.513151 0.000000 10 N 2.293050 1.430658 2.860451 1.430691 0.000000 11 N 4.055381 1.430688 1.430654 2.860447 2.441295 12 N 2.293054 2.860435 1.430688 1.430660 2.441291 11 12 11 N 0.000000 12 N 2.441284 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 -0.101884 2.417083 -0.000001 2 1 0 -2.345083 1.225310 -0.000007 3 1 0 -2.042308 -1.296787 0.000018 4 1 0 0.111379 -2.643550 0.000015 5 1 0 2.144200 -1.120311 -0.000015 6 1 0 2.233690 1.418247 0.000032 7 5 0 0.061105 -1.449672 -0.000002 8 5 0 -1.286013 0.671919 -0.000015 9 5 0 1.224908 0.777758 0.000012 10 7 0 1.249237 -0.652726 -0.000012 11 7 0 -1.189894 -0.755503 0.000010 12 7 0 -0.059342 1.408226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684269 5.2683889 2.6342039 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 197.7427510916 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: "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\3rdtermcomplab\oscar_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957028 0.000000 0.000000 0.289996 Ang= 33.72 deg. Keep R1 ints in memory in canonical form, NReq=27367412. 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) = -242.684599856 A.U. after 6 cycles NFock= 6 Conv=0.76D-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 0.000016315 0.000033106 0.000000154 2 1 0.000042882 -0.000072030 -0.000001029 3 1 -0.000035312 -0.000002949 -0.000000130 4 1 0.000040045 0.000073701 -0.000000628 5 1 0.000018048 -0.000027697 0.000000246 6 1 -0.000084405 -0.000001362 0.000000017 7 5 -0.000085088 -0.000173762 0.000001277 8 5 -0.000108930 0.000163660 0.000003436 9 5 0.000208398 0.000009040 -0.000001445 10 7 -0.000027100 0.000004835 0.000000673 11 7 0.000013805 0.000011576 -0.000001835 12 7 0.000001341 -0.000018118 -0.000000737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208398 RMS 0.000063668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084405 RMS 0.000032766 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= -4.59D-06 DEPred=-4.03D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-03 DXNew= 9.2140D-01 1.2786D-02 Trust test= 1.14D+00 RLast= 4.26D-03 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21786 0.22000 0.22000 0.25897 0.33713 Eigenvalues --- 0.33719 0.33722 0.33724 0.42268 0.42299 Eigenvalues --- 0.43444 0.46443 0.46463 0.46467 0.49696 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.02446655D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10901 -0.10901 Iteration 1 RMS(Cart)= 0.00007651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90816 -0.00004 -0.00020 0.00009 -0.00010 1.90805 R2 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R3 1.90815 -0.00004 -0.00020 0.00010 -0.00010 1.90805 R4 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R5 1.90815 -0.00003 -0.00020 0.00011 -0.00009 1.90806 R6 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R7 2.70355 -0.00006 -0.00008 -0.00006 -0.00014 2.70341 R8 2.70361 -0.00007 -0.00009 -0.00008 -0.00017 2.70344 R9 2.70354 -0.00006 -0.00008 -0.00006 -0.00014 2.70340 R10 2.70361 -0.00008 -0.00009 -0.00009 -0.00018 2.70343 R11 2.70361 -0.00008 -0.00009 -0.00010 -0.00019 2.70343 R12 2.70356 -0.00007 -0.00008 -0.00007 -0.00016 2.70340 A1 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11947 A2 2.11947 -0.00001 0.00001 -0.00004 -0.00004 2.11944 A3 2.04417 0.00002 -0.00001 0.00012 0.00010 2.04428 A4 2.11954 -0.00001 0.00000 -0.00006 -0.00006 2.11948 A5 2.11949 -0.00001 0.00001 -0.00005 -0.00004 2.11944 A6 2.04416 0.00002 -0.00001 0.00011 0.00010 2.04426 A7 2.11949 -0.00001 0.00001 -0.00007 -0.00006 2.11943 A8 2.11954 -0.00002 0.00000 -0.00008 -0.00007 2.11946 A9 2.04416 0.00003 -0.00001 0.00014 0.00013 2.04429 A10 2.06931 0.00001 -0.00001 0.00006 0.00005 2.06936 A11 2.06926 0.00001 0.00000 0.00008 0.00008 2.06933 A12 2.14462 -0.00003 0.00001 -0.00014 -0.00012 2.14449 A13 2.06924 0.00001 0.00000 0.00007 0.00007 2.06931 A14 2.06932 0.00001 -0.00001 0.00004 0.00003 2.06935 A15 2.14462 -0.00002 0.00001 -0.00011 -0.00010 2.14452 A16 2.06925 0.00001 0.00000 0.00008 0.00007 2.06933 A17 2.06930 0.00001 -0.00001 0.00005 0.00004 2.06934 A18 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14452 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D7 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D8 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D9 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D10 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D11 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D12 -0.00004 0.00000 -0.00001 0.00005 0.00005 0.00000 D13 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D14 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D15 -3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14159 D16 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D17 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D18 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D19 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D21 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D22 -3.14158 0.00000 -0.00001 0.00001 0.00001 -3.14158 D23 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D24 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-9.227920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.0098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,11) 1.0098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,10) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,9) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(4,7,10) 121.4406 -DE/DX = 0.0 ! ! A2 A(4,7,11) 121.4369 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1225 -DE/DX = 0.0 ! ! A4 A(2,8,11) 121.4406 -DE/DX = 0.0 ! ! A5 A(2,8,12) 121.4376 -DE/DX = 0.0 ! ! A6 A(11,8,12) 117.1219 -DE/DX = 0.0 ! ! A7 A(6,9,10) 121.4376 -DE/DX = 0.0 ! ! A8 A(6,9,12) 121.4405 -DE/DX = 0.0 ! ! A9 A(10,9,12) 117.1218 -DE/DX = 0.0 ! ! A10 A(5,10,7) 118.5626 -DE/DX = 0.0 ! ! A11 A(5,10,9) 118.5598 -DE/DX = 0.0 ! ! A12 A(7,10,9) 122.8776 -DE/DX = 0.0 ! ! A13 A(3,11,7) 118.5588 -DE/DX = 0.0 ! ! A14 A(3,11,8) 118.5633 -DE/DX = 0.0 ! ! A15 A(7,11,8) 122.8779 -DE/DX = 0.0 ! ! A16 A(1,12,8) 118.5596 -DE/DX = 0.0 ! ! A17 A(1,12,9) 118.5621 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8783 -DE/DX = 0.0 ! ! D1 D(4,7,10,5) 0.0006 -DE/DX = 0.0 ! ! D2 D(4,7,10,9) -179.9979 -DE/DX = 0.0 ! ! D3 D(11,7,10,5) 179.9996 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0012 -DE/DX = 0.0 ! ! D5 D(4,7,11,3) -0.0009 -DE/DX = 0.0 ! ! D6 D(4,7,11,8) 180.0003 -DE/DX = 0.0 ! ! D7 D(10,7,11,3) 180.0001 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0012 -DE/DX = 0.0 ! ! D9 D(2,8,11,3) 0.001 -DE/DX = 0.0 ! ! D10 D(2,8,11,7) 179.9999 -DE/DX = 0.0 ! ! D11 D(12,8,11,3) -180.0012 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) -0.0023 -DE/DX = 0.0 ! ! D13 D(2,8,12,1) -0.0011 -DE/DX = 0.0 ! ! D14 D(2,8,12,9) -180.001 -DE/DX = 0.0 ! ! D15 D(11,8,12,1) 180.0011 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0012 -DE/DX = 0.0 ! ! D17 D(6,9,10,5) -0.0001 -DE/DX = 0.0 ! ! D18 D(6,9,10,7) 179.9983 -DE/DX = 0.0 ! ! D19 D(12,9,10,5) -180.0007 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) -0.0022 -DE/DX = 0.0 ! ! D21 D(6,9,12,1) 0.0006 -DE/DX = 0.0 ! ! D22 D(6,9,12,8) -179.9996 -DE/DX = 0.0 ! ! D23 D(10,9,12,1) -179.9989 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.608069 -0.747725 0.000461 2 1 0 -1.075545 -0.944161 0.001372 3 1 0 0.020870 1.347240 0.000279 4 1 0 -1.075267 3.638663 -0.001528 5 1 0 -3.607882 3.442506 -0.002224 6 1 0 -5.044262 1.347490 -0.001290 7 5 0 -1.672824 2.603870 -0.001071 8 5 0 -1.672932 0.090729 0.000517 9 5 0 -3.849329 1.347401 -0.000937 10 7 0 -3.103032 2.568024 -0.001506 11 7 0 -0.988882 1.347251 -0.000046 12 7 0 -3.103167 0.126733 0.000062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540206 0.000000 4 H 5.065124 4.582825 2.540106 0.000000 5 H 4.190232 5.065135 4.190225 2.540200 0.000000 6 H 2.540193 4.582836 5.065133 4.582837 2.540135 7 B 3.870189 3.597953 2.108961 1.194936 2.108972 8 B 2.108971 1.194935 2.108977 3.597921 3.870200 9 B 2.108972 3.597935 3.870199 3.597957 2.108972 10 N 3.353991 4.055386 3.353965 2.293055 1.009749 11 N 3.353962 2.293050 1.009752 2.293040 3.353992 12 N 1.009754 2.293048 3.353990 4.055371 3.353967 6 7 8 9 10 6 H 0.000000 7 B 3.597928 0.000000 8 B 3.597960 2.513141 0.000000 9 B 1.194934 2.513143 2.513151 0.000000 10 N 2.293050 1.430658 2.860451 1.430691 0.000000 11 N 4.055381 1.430688 1.430654 2.860447 2.441295 12 N 2.293054 2.860435 1.430688 1.430660 2.441291 11 12 11 N 0.000000 12 N 2.441284 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 -0.101884 2.417083 -0.000001 2 1 0 -2.345083 1.225310 -0.000007 3 1 0 -2.042308 -1.296787 0.000018 4 1 0 0.111379 -2.643550 0.000015 5 1 0 2.144200 -1.120311 -0.000015 6 1 0 2.233690 1.418247 0.000032 7 5 0 0.061105 -1.449672 -0.000002 8 5 0 -1.286013 0.671919 -0.000015 9 5 0 1.224908 0.777758 0.000012 10 7 0 1.249237 -0.652726 -0.000012 11 7 0 -1.189894 -0.755503 0.000010 12 7 0 -0.059342 1.408226 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684269 5.2683889 2.6342039 ********************************************************************** 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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28694 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31027 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455297 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779577 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455299 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779580 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455295 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779576 7 B 0.000832 0.002907 -0.030043 0.383125 -0.030045 0.002907 8 B -0.030042 0.383124 -0.030043 0.002907 0.000832 0.002907 9 B -0.030043 0.002907 0.000832 0.002907 -0.030041 0.383123 10 N 0.002242 -0.000062 0.002242 -0.037323 0.356187 -0.037327 11 N 0.002242 -0.037324 0.356185 -0.037327 0.002242 -0.000062 12 N 0.356184 -0.037327 0.002242 -0.000062 0.002242 -0.037325 7 8 9 10 11 12 1 H 0.000832 -0.030042 -0.030043 0.002242 0.002242 0.356184 2 H 0.002907 0.383124 0.002907 -0.000062 -0.037324 -0.037327 3 H -0.030043 -0.030043 0.000832 0.002242 0.356185 0.002242 4 H 0.383125 0.002907 0.002907 -0.037323 -0.037327 -0.000062 5 H -0.030045 0.000832 -0.030041 0.356187 0.002242 0.002242 6 H 0.002907 0.002907 0.383123 -0.037327 -0.000062 -0.037325 7 B 3.477678 -0.009022 -0.009020 0.460193 0.460165 -0.017040 8 B -0.009022 3.477667 -0.009025 -0.017038 0.460188 0.460167 9 B -0.009020 -0.009025 3.477654 0.460164 -0.017039 0.460182 10 N 0.460193 -0.017038 0.460164 6.335049 -0.026645 -0.026642 11 N 0.460165 0.460188 -0.017039 -0.026645 6.335043 -0.026643 12 N -0.017040 0.460167 0.460182 -0.026642 -0.026643 6.335070 Mulliken charges: 1 1 H 0.250384 2 H -0.086725 3 H 0.250383 4 H -0.086728 5 H 0.250385 6 H -0.086722 7 B 0.307363 8 B 0.307378 9 B 0.307398 10 N -0.471041 11 N -0.471027 12 N -0.471050 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220635 8 B 0.220653 9 B 0.220676 10 N -0.220656 11 N -0.220643 12 N -0.220665 Electronic spatial extent (au): = 476.2635 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= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.8144 YYY= 14.2769 ZZZ= 0.0000 XYY= -1.8141 XXY= -14.2769 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8722 YYYY= -303.8711 ZZZZ= -36.6062 XXXY= 0.0000 XXXZ= -0.0009 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7561 YYZZ= -61.7559 XXYZ= -0.0001 YYXZ= -0.0003 ZZXY= 0.0001 N-N= 1.977427510916D+02 E-N=-9.594876893589D+02 KE= 2.403795281006D+02 1|1| IMPERIAL COLLEGE-CHWS-122|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|BC2116|04 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|H,-3.6080685963,-0.7477249093,0.0004 613516|H,-1.0755451355,-0.9441608345,0.0013717511|H,0.020869991,1.3472 403186,0.0002785091|H,-1.0752671328,3.6386628777,-0.0015280577|H,-3.60 7882054,3.4425063934,-0.0022236381|H,-5.044262371,1.3474895484,-0.0012 903224|B,-1.672823906,2.6038696676,-0.0010714341|B,-1.6729322144,0.090 7294881,0.0005173468|B,-3.8493286196,1.3474013523,-0.000936838|N,-3.10 30324671,2.5680237702,-0.0015061272|N,-0.9888815284,1.3472507104,-0.00 00455855|N,-3.1031674857,0.1267331771,0.0000620443||Version=EM64W-G09R evD.01|State=1-A|HF=-242.6845999|RMSD=7.601e-009|RMSF=6.367e-005|Dipol e=-0.0000143,0.0000064,-0.0000081|Quadrupole=0.8869248,0.8868069,-1.77 37316,-0.0000059,0.0008547,-0.0017004|PG=C01 [X(B3H6N3)]||@ A MAN IS EXACTLY AS GREAT AS THE TIDE SURGING BENEATH HIM. - BISMARCK Job cpu time: 0 days 0 hours 2 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 04 15:34:01 2018.