Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4668. 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 15-Dec-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_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; --------------------- borazine optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.91041 -0.80478 0.00045 H 1.58401 -0.80497 0.00132 H 2.83172 1.35537 0.00063 H 1.58459 3.51594 -0.00126 H -0.91056 3.516 -0.00263 H -2.15764 1.3557 -0.00086 B -0.36044 2.56372 -0.00168 B -0.36066 0.14754 0. B 1.73204 1.35529 0. N -1.05804 1.35552 -0.00068 N 1.03439 2.5638 -0.0012 N 1.0345 0.14754 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0997 estimate D2E/DX2 ! ! R3 R(3,9) 1.0997 estimate D2E/DX2 ! ! R4 R(4,11) 1.0997 estimate D2E/DX2 ! ! R5 R(5,7) 1.0998 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3951 estimate D2E/DX2 ! ! R8 R(7,11) 1.3948 estimate D2E/DX2 ! ! R9 R(8,10) 1.3948 estimate D2E/DX2 ! ! R10 R(8,12) 1.3952 estimate D2E/DX2 ! ! R11 R(9,11) 1.3954 estimate D2E/DX2 ! ! R12 R(9,12) 1.3947 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.984 estimate D2E/DX2 ! ! A2 A(5,7,11) 120.0113 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0047 estimate D2E/DX2 ! ! A4 A(1,8,10) 120.0043 estimate D2E/DX2 ! ! A5 A(1,8,12) 119.9972 estimate D2E/DX2 ! ! A6 A(10,8,12) 119.9985 estimate D2E/DX2 ! ! A7 A(3,9,11) 119.993 estimate D2E/DX2 ! ! A8 A(3,9,12) 120.0128 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9942 estimate D2E/DX2 ! ! A10 A(6,10,7) 119.992 estimate D2E/DX2 ! ! A11 A(6,10,8) 120.008 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0 estimate D2E/DX2 ! ! A13 A(4,11,7) 120.0249 estimate D2E/DX2 ! ! A14 A(4,11,9) 119.9811 estimate D2E/DX2 ! ! A15 A(7,11,9) 119.994 estimate D2E/DX2 ! ! A16 A(2,12,8) 119.9808 estimate D2E/DX2 ! ! A17 A(2,12,9) 120.0106 estimate D2E/DX2 ! ! A18 A(8,12,9) 120.0086 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0007 estimate D2E/DX2 ! ! D2 D(5,7,10,8) 179.975 estimate D2E/DX2 ! ! D3 D(11,7,10,6) 179.9881 estimate D2E/DX2 ! ! D4 D(11,7,10,8) -0.0376 estimate D2E/DX2 ! ! D5 D(5,7,11,4) 0.0311 estimate D2E/DX2 ! ! D6 D(5,7,11,9) -179.9995 estimate D2E/DX2 ! ! D7 D(10,7,11,4) -179.9563 estimate D2E/DX2 ! ! D8 D(10,7,11,9) 0.0131 estimate D2E/DX2 ! ! D9 D(1,8,10,6) -0.0056 estimate D2E/DX2 ! ! D10 D(1,8,10,7) -179.9798 estimate D2E/DX2 ! ! D11 D(12,8,10,6) 179.9892 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0149 estimate D2E/DX2 ! ! D13 D(1,8,12,2) -0.052 estimate D2E/DX2 ! ! D14 D(1,8,12,9) -179.9729 estimate D2E/DX2 ! ! D15 D(10,8,12,2) 179.9532 estimate D2E/DX2 ! ! D16 D(10,8,12,9) 0.0323 estimate D2E/DX2 ! ! D17 D(3,9,11,4) -0.0151 estimate D2E/DX2 ! ! D18 D(3,9,11,7) -179.9846 estimate D2E/DX2 ! ! D19 D(12,9,11,4) -179.9964 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0341 estimate D2E/DX2 ! ! D21 D(3,9,12,2) 0.041 estimate D2E/DX2 ! ! D22 D(3,9,12,8) 179.9619 estimate D2E/DX2 ! ! D23 D(11,9,12,2) -179.9777 estimate D2E/DX2 ! ! D24 D(11,9,12,8) -0.0568 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 -0.910415 -0.804776 0.000450 2 1 0 1.584012 -0.804972 0.001315 3 1 0 2.831722 1.355372 0.000634 4 1 0 1.584588 3.515944 -0.001258 5 1 0 -0.910559 3.516004 -0.002631 6 1 0 -2.157642 1.355700 -0.000862 7 5 0 -0.360437 2.563723 -0.001678 8 5 0 -0.360656 0.147541 0.000000 9 5 0 1.732042 1.355292 0.000000 10 7 0 -1.058038 1.355517 -0.000682 11 7 0 1.034388 2.563801 -0.001199 12 7 0 1.034504 0.147541 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 3.413102 3.889601 3.413209 2.165606 1.099761 8 B 1.099610 2.165414 3.413229 3.889745 3.413055 9 B 3.412986 2.165330 1.099680 2.165678 3.413506 10 N 2.165331 3.412938 3.889760 3.413344 2.165516 11 N 3.889675 3.413316 2.165806 1.099680 2.165528 12 N 2.165553 1.099655 2.165375 3.413024 3.889707 6 7 8 9 10 6 H 0.000000 7 B 2.165471 0.000000 8 B 2.165365 2.416183 0.000000 9 B 3.889684 2.416356 2.416205 0.000000 10 N 1.099604 1.395138 1.394829 2.790080 0.000000 11 N 3.412999 1.394825 2.790065 1.395427 2.416236 12 N 3.413128 2.789946 1.395160 1.394712 2.416183 11 12 11 N 0.000000 12 N 2.416260 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 5 0 -1.098381 0.859973 -0.000207 8 5 0 -0.195598 -1.381215 0.000010 9 5 0 1.294097 0.521114 0.000227 10 7 0 -1.293898 -0.521397 0.000230 11 7 0 0.195346 1.381325 -0.000070 12 7 0 1.098468 -0.859810 -0.000333 --------------------------------------------------------------------- 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=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=27367172. 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) = -242.643840957 A.U. after 11 cycles NFock= 11 Conv=0.83D-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 -- -14.31519 -14.31518 -14.31516 -6.72242 -6.72239 Alpha occ. eigenvalues -- -6.72238 -0.89038 -0.82755 -0.82749 -0.53977 Alpha occ. eigenvalues -- -0.52467 -0.52462 -0.43622 -0.43200 -0.43198 Alpha occ. eigenvalues -- -0.38971 -0.36796 -0.31465 -0.31459 -0.27704 Alpha occ. eigenvalues -- -0.27699 Alpha virt. eigenvalues -- 0.03659 0.03663 0.05601 0.09772 0.09774 Alpha virt. eigenvalues -- 0.13940 0.18921 0.21994 0.21996 0.25081 Alpha virt. eigenvalues -- 0.29744 0.29745 0.31244 0.36643 0.36647 Alpha virt. eigenvalues -- 0.42462 0.42467 0.42993 0.47723 0.48273 Alpha virt. eigenvalues -- 0.48273 0.58167 0.58172 0.68620 0.71745 Alpha virt. eigenvalues -- 0.78012 0.78015 0.79155 0.79156 0.80878 Alpha virt. eigenvalues -- 0.80884 0.82748 0.89473 0.92625 0.92922 Alpha virt. eigenvalues -- 0.92924 1.02328 1.09151 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22396 1.23332 1.23336 1.29133 Alpha virt. eigenvalues -- 1.29135 1.30193 1.31428 1.31432 1.45584 Alpha virt. eigenvalues -- 1.45587 1.51664 1.69797 1.78304 1.78312 Alpha virt. eigenvalues -- 1.88300 1.88311 1.88336 1.88340 1.94703 Alpha virt. eigenvalues -- 1.94932 1.94934 2.01128 2.18251 2.18270 Alpha virt. eigenvalues -- 2.28916 2.28923 2.29463 2.34590 2.38503 Alpha virt. eigenvalues -- 2.38508 2.38849 2.40596 2.40600 2.49016 Alpha virt. eigenvalues -- 2.54051 2.54061 2.54243 2.55869 2.55871 Alpha virt. eigenvalues -- 2.72624 2.77340 2.77349 2.91698 2.93561 Alpha virt. eigenvalues -- 2.93575 3.16905 3.16906 3.17971 3.21029 Alpha virt. eigenvalues -- 3.50213 3.50227 3.61409 3.61416 3.64331 Alpha virt. eigenvalues -- 4.11381 4.19284 4.19290 4.26970 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798117 -0.005333 -0.000221 0.000014 -0.000221 -0.005337 2 H -0.005333 0.470696 -0.005339 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005339 0.798106 -0.005325 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005325 0.470684 -0.005333 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005333 0.798170 -0.005332 6 H -0.005337 -0.000093 0.000014 -0.000093 -0.005332 0.470673 7 B 0.004380 0.001015 0.004378 -0.029169 0.380296 -0.029162 8 B 0.380285 -0.029165 0.004377 0.001016 0.004383 -0.029178 9 B 0.004380 -0.029181 0.380288 -0.029157 0.004378 0.001016 10 N -0.045345 0.002078 -0.000056 0.002079 -0.045377 0.342416 11 N -0.000056 0.002081 -0.045354 0.342388 -0.045337 0.002078 12 N -0.045359 0.342405 -0.045330 0.002077 -0.000057 0.002080 7 8 9 10 11 12 1 H 0.004380 0.380285 0.004380 -0.045345 -0.000056 -0.045359 2 H 0.001015 -0.029165 -0.029181 0.002078 0.002081 0.342405 3 H 0.004378 0.004377 0.380288 -0.000056 -0.045354 -0.045330 4 H -0.029169 0.001016 -0.029157 0.002079 0.342388 0.002077 5 H 0.380296 0.004383 0.004378 -0.045377 -0.045337 -0.000057 6 H -0.029162 -0.029178 0.001016 0.342416 0.002078 0.002080 7 B 3.484312 -0.011213 -0.011198 0.479090 0.479363 -0.022877 8 B -0.011213 3.484376 -0.011214 0.479381 -0.022878 0.479083 9 B -0.011198 -0.011214 3.484344 -0.022881 0.478990 0.479429 10 N 0.479090 0.479381 -0.022881 6.286807 -0.020934 -0.020945 11 N 0.479363 -0.022878 0.478990 -0.020934 6.287137 -0.020954 12 N -0.022877 0.479083 0.479429 -0.020945 -0.020954 6.286712 Mulliken charges: 1 1 H -0.085304 2 H 0.250915 3 H -0.085316 4 H 0.250913 5 H -0.085364 6 H 0.250919 7 B 0.270785 8 B 0.270746 9 B 0.270806 10 N -0.436314 11 N -0.436523 12 N -0.436263 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185421 8 B 0.185442 9 B 0.185490 10 N -0.185395 11 N -0.185610 12 N -0.185348 Electronic spatial extent (au): = 458.6925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0013 Z= 0.0014 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3464 YY= -32.3457 ZZ= -36.4062 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3530 YY= 1.3538 ZZ= -2.7068 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5152 YYY= 14.5105 ZZZ= 0.0006 XYY= 6.5207 XXY= -14.5169 XXZ= 0.0037 XZZ= 0.0003 YZZ= -0.0016 YYZ= 0.0058 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.6143 YYYY= -278.5795 ZZZZ= -35.7186 XXXY= 0.0073 XXXZ= -0.0090 YYYX= 0.0069 YYYZ= 0.0079 ZZZX= -0.0009 ZZZY= 0.0001 XXYY= -92.8645 XXZZ= -58.7370 YYZZ= -58.7350 XXYZ= -0.0066 YYXZ= 0.0011 ZZXY= 0.0004 N-N= 2.014998965763D+02 E-N=-9.674881745367D+02 KE= 2.408025032372D+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 -0.029341712 -0.050841912 0.000030581 2 1 -0.031057264 0.053867790 -0.000089253 3 1 0.058646740 0.000006612 0.000043426 4 1 -0.031144377 -0.053840933 -0.000006839 5 1 -0.029296506 0.050744827 -0.000051469 6 1 0.062161176 -0.000016225 0.000006351 7 5 0.002091244 -0.003879893 0.000026844 8 5 0.002391601 0.003879070 -0.000010017 9 5 -0.004568997 0.000398023 -0.000038248 10 7 -0.070705100 0.000149051 -0.000024984 11 7 0.035664224 0.060976277 0.000003060 12 7 0.035158970 -0.061442686 0.000110547 ------------------------------------------------------------------- Cartesian Forces: Max 0.070705100 RMS 0.032050139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062199818 RMS 0.023179457 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=-6.91438231D-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)= 0.04846172 RMS(Int)= 0.00021392 Iteration 2 RMS(Cart)= 0.00021821 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000062 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 2.18374 R2 2.07805 -0.06218 0.00000 -0.11205 -0.11205 1.96599 R3 2.07809 0.05865 0.00000 0.10570 0.10570 2.18379 R4 2.07809 -0.06220 0.00000 -0.11210 -0.11210 1.96600 R5 2.07825 0.05859 0.00000 0.10562 0.10562 2.18387 R6 2.07795 -0.06216 0.00000 -0.11201 -0.11201 1.96594 R7 2.63643 0.03128 0.00000 0.04294 0.04294 2.67937 R8 2.63584 0.03144 0.00000 0.04311 0.04311 2.67894 R9 2.63584 0.03143 0.00000 0.04311 0.04311 2.67896 R10 2.63647 0.03126 0.00000 0.04291 0.04291 2.67938 R11 2.63697 0.03106 0.00000 0.04267 0.04267 2.67964 R12 2.63562 0.03153 0.00000 0.04322 0.04322 2.67884 A1 2.09411 0.00581 0.00000 0.01472 0.01472 2.10883 A2 2.09459 0.00577 0.00000 0.01461 0.01461 2.10920 A3 2.09448 -0.01158 0.00000 -0.02933 -0.02933 2.06515 A4 2.09447 0.00580 0.00000 0.01468 0.01468 2.10915 A5 2.09435 0.00578 0.00000 0.01463 0.01463 2.10898 A6 2.09437 -0.01158 0.00000 -0.02931 -0.02931 2.06506 A7 2.09427 0.00577 0.00000 0.01463 0.01463 2.10890 A8 2.09462 0.00577 0.00000 0.01463 0.01463 2.10925 A9 2.09429 -0.01155 0.00000 -0.02926 -0.02926 2.06503 A10 2.09426 -0.00578 0.00000 -0.01463 -0.01463 2.07962 A11 2.09453 -0.00579 0.00000 -0.01466 -0.01467 2.07987 A12 2.09440 0.01156 0.00000 0.02930 0.02930 2.12369 A13 2.09483 -0.00583 0.00000 -0.01476 -0.01476 2.08007 A14 2.09407 -0.00577 0.00000 -0.01458 -0.01458 2.07948 A15 2.09429 0.01160 0.00000 0.02934 0.02934 2.12363 A16 2.09406 -0.00576 0.00000 -0.01458 -0.01458 2.07948 A17 2.09458 -0.00579 0.00000 -0.01468 -0.01468 2.07990 A18 2.09455 0.01155 0.00000 0.02926 0.02925 2.12380 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D3 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D4 -0.00066 0.00001 0.00000 0.00010 0.00010 -0.00056 D5 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D6 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D7 -3.14083 -0.00002 0.00000 -0.00010 -0.00010 -3.14093 D8 0.00023 -0.00001 0.00000 -0.00005 -0.00005 0.00018 D9 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D10 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D11 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D12 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D13 -0.00091 0.00001 0.00000 0.00008 0.00008 -0.00083 D14 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D15 3.14078 0.00001 0.00000 0.00007 0.00007 3.14085 D16 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 D17 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00021 D18 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D19 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D20 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 D21 0.00072 -0.00001 0.00000 -0.00009 -0.00009 0.00062 D22 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D23 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D24 -0.00099 0.00001 0.00000 0.00011 0.00011 -0.00088 Item Value Threshold Converged? Maximum Force 0.062200 0.000450 NO RMS Force 0.023179 0.000300 NO Maximum Displacement 0.171008 0.001800 NO RMS Displacement 0.048535 0.001200 NO Predicted change in Energy=-3.520554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.955688 -0.883243 0.000497 2 1 0 1.559700 -0.762807 0.001267 3 1 0 2.922216 1.355481 0.000658 4 1 0 1.560216 3.473736 -0.001278 5 1 0 -0.955723 3.594407 -0.002670 6 1 0 -2.108989 1.355728 -0.000909 7 5 0 -0.377731 2.593676 -0.001667 8 5 0 -0.377952 0.117553 0.000024 9 5 0 1.766604 1.355374 0.000002 10 7 0 -1.068656 1.355551 -0.000707 11 7 0 1.039753 2.572921 -0.001186 12 7 0 1.039764 0.138310 0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518269 0.000000 3 H 4.477726 2.518649 0.000000 4 H 5.031207 4.236543 2.518343 0.000000 5 H 4.477652 5.031171 4.477858 2.518832 0.000000 6 H 2.518551 4.236445 5.031205 4.236629 2.518275 7 B 3.524629 3.875516 3.524597 2.128414 1.155655 8 B 1.155583 2.128269 3.524709 3.875624 3.524534 9 B 3.524526 2.128262 1.155612 2.128393 3.524819 10 N 2.241643 3.375751 3.990872 3.376044 2.241703 11 N 3.990847 3.376008 2.241837 1.040360 2.241732 12 N 2.241741 1.040358 2.241680 3.375787 3.990813 6 7 8 9 10 6 H 0.000000 7 B 2.128325 0.000000 8 B 2.128278 2.476123 0.000000 9 B 3.875594 2.476201 2.476151 0.000000 10 N 1.040333 1.417861 1.417643 2.835260 0.000000 11 N 3.375816 1.417636 2.835264 1.418004 2.434621 12 N 3.375908 2.835158 1.417869 1.417582 2.434566 11 12 11 N 0.000000 12 N 2.434611 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 -1.729216 -1.921724 0.000021 2 1 0 0.756383 -2.326044 0.000224 3 1 0 2.528928 -0.536720 0.000559 4 1 0 1.636292 1.818116 0.000260 5 1 0 -0.799800 2.458407 -0.000418 6 1 0 -2.392641 0.507878 0.000272 7 5 0 -0.442124 1.359495 -0.000171 8 5 0 -0.956323 -1.062650 0.000011 9 5 0 1.398464 -0.296948 0.000197 10 7 0 -1.375004 0.291757 0.000210 11 7 0 0.940177 1.044957 -0.000064 12 7 0 0.434823 -1.336628 -0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537093 5.3535928 2.6768256 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 199.1090128535 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: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956493 -0.000001 -0.000002 0.291756 Ang= -33.93 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=27367172. 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) = -242.678838502 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.010553655 -0.018283178 0.000013816 2 1 -0.012733481 0.022101427 -0.000045599 3 1 0.021092998 -0.000004218 0.000017739 4 1 -0.012784426 -0.022079042 -0.000007751 5 1 -0.010530194 0.018253376 -0.000016755 6 1 0.025491989 -0.000010501 0.000002591 7 5 0.000630077 -0.001256009 0.000018001 8 5 0.000796425 0.001242208 -0.000009258 9 5 -0.001494925 0.000201031 -0.000030813 10 7 -0.026951529 0.000089810 -0.000022676 11 7 0.013655350 0.023202385 0.000009998 12 7 0.013381370 -0.023457288 0.000070706 ------------------------------------------------------------------- Cartesian Forces: Max 0.026951529 RMS 0.012329928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025513232 RMS 0.008765535 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 0.32677 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34807 0.42220 Eigenvalues --- 0.42237 0.46440 0.46461 0.46467 0.46940 RFO step: Lambda=-1.64475364D-04 EMin= 2.28422162D-02 Quartic linear search produced a step of 0.59613. Iteration 1 RMS(Cart)= 0.02875068 RMS(Int)= 0.00007147 Iteration 2 RMS(Cart)= 0.00007752 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18374 0.02111 0.06305 -0.00521 0.05785 2.24158 R2 1.96599 -0.02551 -0.06680 -0.00936 -0.07616 1.88983 R3 2.18379 0.02109 0.06301 -0.00520 0.05781 2.24160 R4 1.96600 -0.02551 -0.06682 -0.00936 -0.07618 1.88981 R5 2.18387 0.02107 0.06297 -0.00520 0.05777 2.24164 R6 1.96594 -0.02549 -0.06677 -0.00932 -0.07609 1.88985 R7 2.67937 0.01059 0.02560 -0.00414 0.02146 2.70083 R8 2.67894 0.01069 0.02570 -0.00400 0.02170 2.70064 R9 2.67896 0.01068 0.02570 -0.00402 0.02168 2.70063 R10 2.67938 0.01058 0.02558 -0.00412 0.02146 2.70084 R11 2.67964 0.01048 0.02543 -0.00422 0.02121 2.70085 R12 2.67884 0.01071 0.02576 -0.00403 0.02174 2.70058 A1 2.10883 0.00229 0.00877 0.00058 0.00935 2.11818 A2 2.10920 0.00227 0.00871 0.00050 0.00920 2.11840 A3 2.06515 -0.00456 -0.01748 -0.00107 -0.01855 2.04660 A4 2.10915 0.00228 0.00875 0.00050 0.00925 2.11840 A5 2.10898 0.00227 0.00872 0.00052 0.00924 2.11822 A6 2.06506 -0.00455 -0.01747 -0.00102 -0.01849 2.04657 A7 2.10890 0.00227 0.00872 0.00057 0.00929 2.11819 A8 2.10925 0.00226 0.00872 0.00045 0.00917 2.11842 A9 2.06503 -0.00454 -0.01744 -0.00102 -0.01846 2.04657 A10 2.07962 -0.00227 -0.00872 -0.00047 -0.00919 2.07043 A11 2.07987 -0.00228 -0.00874 -0.00057 -0.00931 2.07056 A12 2.12369 0.00454 0.01747 0.00104 0.01850 2.14220 A13 2.08007 -0.00231 -0.00880 -0.00067 -0.00947 2.07060 A14 2.07948 -0.00226 -0.00869 -0.00040 -0.00909 2.07040 A15 2.12363 0.00456 0.01749 0.00107 0.01856 2.14219 A16 2.07948 -0.00225 -0.00869 -0.00039 -0.00908 2.07040 A17 2.07990 -0.00228 -0.00875 -0.00061 -0.00936 2.07054 A18 2.12380 0.00454 0.01744 0.00100 0.01844 2.14224 D1 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 D2 3.14117 0.00000 0.00001 0.00015 0.00016 3.14133 D3 3.14144 0.00001 0.00003 0.00015 0.00019 -3.14156 D4 -0.00056 0.00001 0.00006 0.00033 0.00039 -0.00017 D5 0.00052 0.00000 -0.00001 -0.00016 -0.00017 0.00035 D6 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D7 -3.14093 -0.00001 -0.00006 -0.00035 -0.00040 -3.14134 D8 0.00018 -0.00001 -0.00003 -0.00014 -0.00017 0.00001 D9 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D10 -3.14128 0.00000 -0.00003 -0.00019 -0.00022 -3.14150 D11 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D12 0.00023 0.00000 -0.00002 -0.00015 -0.00018 0.00005 D13 -0.00083 0.00001 0.00005 0.00035 0.00040 -0.00043 D14 -3.14116 0.00000 -0.00003 -0.00020 -0.00023 -3.14139 D15 3.14085 0.00001 0.00004 0.00032 0.00036 3.14121 D16 0.00051 -0.00001 -0.00003 -0.00023 -0.00027 0.00024 D17 -0.00021 0.00001 0.00004 0.00018 0.00022 0.00002 D18 -3.14131 0.00000 0.00001 -0.00002 -0.00002 -3.14133 D19 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D20 0.00053 -0.00001 -0.00004 -0.00023 -0.00026 0.00026 D21 0.00062 -0.00001 -0.00005 -0.00034 -0.00039 0.00023 D22 3.14096 0.00000 0.00002 0.00022 0.00024 3.14120 D23 -3.14121 0.00000 -0.00001 -0.00013 -0.00014 -3.14136 D24 -0.00088 0.00001 0.00007 0.00042 0.00049 -0.00039 Item Value Threshold Converged? Maximum Force 0.025513 0.000450 NO RMS Force 0.008766 0.000300 NO Maximum Displacement 0.093417 0.001800 NO RMS Displacement 0.028778 0.001200 NO Predicted change in Energy=-5.947097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.980433 -0.926109 0.000550 2 1 0 1.541354 -0.730837 0.001242 3 1 0 2.971650 1.355496 0.000549 4 1 0 1.541682 3.441780 -0.001383 5 1 0 -0.980351 3.637292 -0.002538 6 1 0 -2.072148 1.355724 -0.001137 7 5 0 -0.387184 2.610024 -0.001543 8 5 0 -0.387380 0.101190 0.000061 9 5 0 1.785445 1.355435 -0.000047 10 7 0 -1.072082 1.355602 -0.000828 11 7 0 1.041524 2.575793 -0.001123 12 7 0 1.041436 0.135298 0.000285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529336 0.000000 3 H 4.563407 2.529531 0.000000 4 H 5.043761 4.172618 2.529307 0.000000 5 H 4.563402 5.043764 4.563432 2.529600 0.000000 6 H 2.529547 4.172665 5.043798 4.172697 2.529343 7 B 3.585552 3.857540 3.585472 2.100557 1.186224 8 B 1.186194 2.100544 3.585577 3.857567 3.585476 9 B 3.585461 2.100503 1.186205 2.100538 3.585597 10 N 2.283551 3.344141 4.043732 3.344235 2.283534 11 N 4.043716 3.344194 2.283531 1.000046 2.283585 12 N 2.283537 1.000054 2.283552 3.344110 4.043710 6 7 8 9 10 6 H 0.000000 7 B 2.100565 0.000000 8 B 2.100547 2.508834 0.000000 9 B 3.857593 2.508846 2.508845 0.000000 10 N 1.000066 1.429217 1.429114 2.857527 0.000000 11 N 3.344177 1.429118 2.857522 1.429228 2.440533 12 N 3.344225 2.857485 1.429223 1.429085 2.440512 11 12 11 N 0.000000 12 N 2.440495 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 -1.650416 -2.053694 0.000028 2 1 0 0.871609 -2.245865 0.000131 3 1 0 2.603770 -0.402459 0.000331 4 1 0 1.509217 1.877749 0.000098 5 1 0 -0.953367 2.456158 -0.000224 6 1 0 -2.380818 0.368107 0.000067 7 5 0 -0.524053 1.350347 -0.000035 8 5 0 -0.907421 -1.129024 0.000010 9 5 0 1.431473 -0.221349 0.000069 10 7 0 -1.392504 0.215246 0.000093 11 7 0 0.882665 1.098311 -0.000039 12 7 0 0.509841 -1.313539 -0.000147 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2854981 5.2853745 2.6427182 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 198.1670565531 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: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 0.000000 -0.000001 -0.027874 Ang= -3.19 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=27367172. 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) = -242.684238375 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.002171078 -0.003751140 0.000003668 2 1 0.004415606 -0.007643167 -0.000000673 3 1 0.004329225 -0.000006908 -0.000000053 4 1 0.004411125 0.007653885 -0.000006567 5 1 -0.002154024 0.003745017 0.000002109 6 1 -0.008815201 -0.000002996 -0.000001396 7 5 0.001234703 -0.002214188 -0.000005843 8 5 0.001322476 0.002196350 -0.000006597 9 5 -0.002554228 0.000065476 -0.000005518 10 7 0.008185460 0.000034921 -0.000003937 11 7 -0.004067333 -0.007141186 0.000011094 12 7 -0.004136731 0.007063937 0.000013712 ------------------------------------------------------------------- Cartesian Forces: Max 0.008815201 RMS 0.003767325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008834022 RMS 0.002354350 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= -5.40D-03 DEPred=-5.95D-03 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4734D-01 Trust test= 9.08D-01 RLast= 1.82D-01 DXMaxT set to 5.47D-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 0.29903 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42292 Eigenvalues --- 0.43425 0.46103 0.46441 0.46462 0.46468 RFO step: Lambda=-6.81737899D-04 EMin= 2.28421962D-02 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.00722348 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24158 0.00433 -0.00460 0.01991 0.01531 2.25689 R2 1.88983 0.00883 0.00606 0.01408 0.02014 1.90997 R3 2.24160 0.00433 -0.00460 0.01990 0.01530 2.25690 R4 1.88981 0.00883 0.00606 0.01410 0.02016 1.90997 R5 2.24164 0.00432 -0.00460 0.01987 0.01528 2.25692 R6 1.88985 0.00882 0.00605 0.01405 0.02011 1.90996 R7 2.70083 0.00119 -0.00171 0.00532 0.00361 2.70444 R8 2.70064 0.00123 -0.00173 0.00541 0.00368 2.70432 R9 2.70063 0.00123 -0.00172 0.00542 0.00370 2.70433 R10 2.70084 0.00119 -0.00171 0.00530 0.00359 2.70443 R11 2.70085 0.00118 -0.00169 0.00526 0.00358 2.70443 R12 2.70058 0.00124 -0.00173 0.00544 0.00372 2.70429 A1 2.11818 0.00015 -0.00074 0.00197 0.00122 2.11941 A2 2.11840 0.00013 -0.00073 0.00184 0.00111 2.11951 A3 2.04660 -0.00028 0.00148 -0.00381 -0.00233 2.04427 A4 2.11840 0.00013 -0.00074 0.00185 0.00111 2.11951 A5 2.11822 0.00014 -0.00073 0.00192 0.00118 2.11940 A6 2.04657 -0.00027 0.00147 -0.00377 -0.00229 2.04427 A7 2.11819 0.00014 -0.00074 0.00194 0.00120 2.11939 A8 2.11842 0.00013 -0.00073 0.00183 0.00110 2.11952 A9 2.04657 -0.00027 0.00147 -0.00377 -0.00230 2.04427 A10 2.07043 -0.00013 0.00073 -0.00187 -0.00114 2.06930 A11 2.07056 -0.00014 0.00074 -0.00192 -0.00118 2.06938 A12 2.14220 0.00027 -0.00147 0.00379 0.00231 2.14451 A13 2.07060 -0.00015 0.00075 -0.00197 -0.00122 2.06938 A14 2.07040 -0.00013 0.00072 -0.00184 -0.00112 2.06928 A15 2.14219 0.00028 -0.00148 0.00381 0.00233 2.14453 A16 2.07040 -0.00013 0.00072 -0.00184 -0.00112 2.06928 A17 2.07054 -0.00014 0.00074 -0.00191 -0.00116 2.06938 A18 2.14224 0.00027 -0.00147 0.00375 0.00228 2.14452 D1 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D2 3.14133 0.00000 -0.00001 0.00016 0.00015 3.14148 D3 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14156 D4 -0.00017 0.00000 -0.00003 0.00013 0.00010 -0.00007 D5 0.00035 0.00000 0.00001 -0.00021 -0.00020 0.00015 D6 -3.14150 0.00000 -0.00001 -0.00006 -0.00006 -3.14156 D7 -3.14134 0.00000 0.00003 -0.00018 -0.00015 -3.14148 D8 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 D9 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D10 -3.14150 0.00000 0.00002 -0.00009 -0.00007 -3.14157 D11 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D12 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 D13 -0.00043 0.00001 -0.00003 0.00028 0.00025 -0.00018 D14 -3.14139 0.00000 0.00002 -0.00011 -0.00009 -3.14148 D15 3.14121 0.00000 -0.00003 0.00024 0.00021 3.14142 D16 0.00024 0.00000 0.00002 -0.00015 -0.00012 0.00012 D17 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00004 D18 -3.14133 0.00000 0.00000 -0.00011 -0.00011 -3.14144 D19 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D20 0.00026 0.00000 0.00002 -0.00015 -0.00013 0.00013 D21 0.00023 0.00000 0.00003 -0.00018 -0.00015 0.00008 D22 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D23 -3.14136 0.00000 0.00001 -0.00014 -0.00013 -3.14149 D24 -0.00039 0.00000 -0.00004 0.00024 0.00020 -0.00019 Item Value Threshold Converged? Maximum Force 0.008834 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.021819 0.001800 NO RMS Displacement 0.007223 0.001200 NO Predicted change in Energy=-3.834977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.985933 -0.935598 0.000569 2 1 0 1.547154 -0.740860 0.001241 3 1 0 2.982607 1.355476 0.000474 4 1 0 1.547425 3.451813 -0.001430 5 1 0 -0.985792 3.646813 -0.002455 6 1 0 -2.083694 1.355706 -0.001224 7 5 0 -0.388640 2.612511 -0.001539 8 5 0 -0.388792 0.098698 0.000070 9 5 0 1.788306 1.355459 -0.000037 10 7 0 -1.072989 1.355613 -0.000897 11 7 0 1.041975 2.576563 -0.001088 12 7 0 1.041885 0.134492 0.000406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540562 0.000000 3 H 4.582394 2.540699 0.000000 4 H 5.066289 4.192674 2.540548 0.000000 5 H 4.582412 5.066310 4.582404 2.540711 0.000000 6 H 2.540700 4.192690 5.066302 4.192695 2.540583 7 B 3.598032 3.872002 3.597979 2.110160 1.194308 8 B 1.194297 2.110153 3.598031 3.871992 3.597990 9 B 3.597965 2.110145 1.194301 2.110148 3.598045 10 N 2.292865 3.355645 4.055597 3.355685 2.292859 11 N 4.055575 3.355668 2.292839 1.010713 2.292875 12 N 2.292845 1.010712 2.292860 3.355621 4.055599 6 7 8 9 10 6 H 0.000000 7 B 2.110157 0.000000 8 B 2.110158 2.513813 0.000000 9 B 3.872000 2.513817 2.513803 0.000000 10 N 1.010705 1.431127 1.431071 2.861295 0.000000 11 N 3.355637 1.431067 2.861278 1.431121 2.442088 12 N 3.355683 2.861291 1.431125 1.431051 2.442096 11 12 11 N 0.000000 12 N 2.442072 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 -0.380615 -2.618122 0.000031 2 1 0 1.900367 -1.499382 0.000056 3 1 0 2.457673 0.979440 0.000178 4 1 0 0.348338 2.395451 0.000038 5 1 0 -2.077059 1.638705 -0.000093 6 1 0 -2.248690 -0.896074 0.000022 7 5 0 -1.139406 0.898990 -0.000013 8 5 0 -0.208842 -1.436242 0.000005 9 5 0 1.348248 0.537252 0.000031 10 7 0 -1.309774 -0.521961 0.000042 11 7 0 0.202856 1.395262 -0.000020 12 7 0 1.106916 -0.873304 -0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654742 5.2654121 2.6327216 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 197.6843520582 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: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964752 0.000000 0.000000 -0.263161 Ang= -30.52 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=27367172. 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) = -242.684594139 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000188811 -0.000320918 0.000000366 2 1 -0.000444385 0.000775574 -0.000004438 3 1 0.000370789 -0.000004012 -0.000001884 4 1 -0.000451875 -0.000773311 -0.000001137 5 1 -0.000180709 0.000319849 0.000002112 6 1 0.000888792 -0.000002550 0.000001429 7 5 0.000333853 -0.000638936 -0.000003607 8 5 0.000381245 0.000618327 -0.000002258 9 5 -0.000709838 0.000028467 -0.000000740 10 7 -0.000446761 0.000015660 -0.000003487 11 7 0.000249002 0.000395161 0.000003662 12 7 0.000198698 -0.000413312 0.000009983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888792 RMS 0.000372036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895645 RMS 0.000262890 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.56D-04 DEPred=-3.83D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.2051D-01 1.3571D-01 Trust test= 9.28D-01 RLast= 4.52D-02 DXMaxT set to 5.47D-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 --- 0.46323 0.46442 0.46462 0.46468 0.49203 RFO step: Lambda=-5.49999907D-06 EMin= 2.28421663D-02 Quartic linear search produced a step of -0.05693. Iteration 1 RMS(Cart)= 0.00069458 RMS(Int)= 0.00000003 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 2.25689 0.00037 -0.00087 0.00207 0.00120 2.25810 R2 1.90997 -0.00089 -0.00115 -0.00067 -0.00182 1.90815 R3 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R4 1.90997 -0.00090 -0.00115 -0.00067 -0.00182 1.90815 R5 2.25692 0.00037 -0.00087 0.00206 0.00119 2.25810 R6 1.90996 -0.00089 -0.00114 -0.00066 -0.00180 1.90815 R7 2.70444 -0.00041 -0.00021 -0.00062 -0.00083 2.70361 R8 2.70432 -0.00038 -0.00021 -0.00056 -0.00077 2.70356 R9 2.70433 -0.00039 -0.00021 -0.00058 -0.00079 2.70354 R10 2.70443 -0.00041 -0.00020 -0.00062 -0.00083 2.70360 R11 2.70443 -0.00040 -0.00020 -0.00061 -0.00081 2.70362 R12 2.70429 -0.00037 -0.00021 -0.00053 -0.00075 2.70355 A1 2.11941 0.00002 -0.00007 0.00014 0.00008 2.11948 A2 2.11951 0.00001 -0.00006 0.00008 0.00002 2.11953 A3 2.04427 -0.00003 0.00013 -0.00022 -0.00009 2.04418 A4 2.11951 0.00001 -0.00006 0.00009 0.00003 2.11954 A5 2.11940 0.00002 -0.00007 0.00015 0.00008 2.11948 A6 2.04427 -0.00003 0.00013 -0.00024 -0.00011 2.04417 A7 2.11939 0.00002 -0.00007 0.00016 0.00009 2.11948 A8 2.11952 0.00001 -0.00006 0.00008 0.00002 2.11954 A9 2.04427 -0.00004 0.00013 -0.00024 -0.00011 2.04416 A10 2.06930 -0.00002 0.00006 -0.00011 -0.00004 2.06925 A11 2.06938 -0.00002 0.00007 -0.00013 -0.00006 2.06932 A12 2.14451 0.00003 -0.00013 0.00024 0.00011 2.14462 A13 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A14 2.06928 -0.00001 0.00006 -0.00009 -0.00002 2.06926 A15 2.14453 0.00003 -0.00013 0.00022 0.00009 2.14462 A16 2.06928 -0.00001 0.00006 -0.00011 -0.00004 2.06924 A17 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A18 2.14452 0.00003 -0.00013 0.00024 0.00011 2.14464 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.14148 0.00000 -0.00001 0.00007 0.00006 3.14154 D3 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D4 -0.00007 0.00000 -0.00001 0.00002 0.00002 -0.00005 D5 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00007 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D7 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D10 -3.14157 0.00000 0.00000 -0.00001 0.00000 -3.14158 D11 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D12 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D13 -0.00018 0.00000 -0.00001 0.00010 0.00008 -0.00010 D14 -3.14148 0.00000 0.00001 -0.00004 -0.00004 -3.14152 D15 3.14142 0.00000 -0.00001 0.00009 0.00008 3.14150 D16 0.00012 0.00000 0.00001 -0.00005 -0.00004 0.00008 D17 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D18 -3.14144 0.00000 0.00001 -0.00008 -0.00008 -3.14152 D19 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D20 0.00013 0.00000 0.00001 -0.00005 -0.00005 0.00008 D21 0.00008 0.00000 0.00001 -0.00004 -0.00003 0.00005 D22 3.14138 0.00000 -0.00001 0.00010 0.00009 3.14148 D23 -3.14149 0.00000 0.00001 -0.00007 -0.00006 -3.14155 D24 -0.00019 0.00000 -0.00001 0.00008 0.00006 -0.00012 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002680 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.019625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.986077 -0.935804 0.000565 2 1 0 1.546443 -0.739624 0.001237 3 1 0 2.982865 1.355451 0.000432 4 1 0 1.546695 3.450608 -0.001438 5 1 0 -0.985899 3.647021 -0.002428 6 1 0 -2.082276 1.355692 -0.001245 7 5 0 -0.388454 2.612163 -0.001548 8 5 0 -0.388592 0.099027 0.000075 9 5 0 1.787930 1.355477 -0.000022 10 7 0 -1.072524 1.355611 -0.000921 11 7 0 1.041756 2.576175 -0.001072 12 7 0 1.041644 0.134889 0.000455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065131 4.190233 2.540131 0.000000 5 H 4.582826 5.065119 4.582836 2.540199 0.000000 6 H 2.540199 4.190222 5.065141 4.190239 2.540124 7 B 3.597948 3.870183 3.597932 2.108979 1.194936 8 B 1.194933 2.108957 3.597961 3.870198 3.597922 9 B 3.597929 2.108974 1.194935 2.108973 3.597959 10 N 2.293046 3.353954 4.055389 3.354001 2.293047 11 N 4.055380 3.353989 2.293049 1.009750 2.293054 12 N 2.293042 1.009751 2.293057 3.353963 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 2.108975 2.513136 0.000000 9 B 3.870207 2.513147 2.513149 0.000000 10 N 1.009752 1.430690 1.430653 2.860455 0.000000 11 N 3.353976 1.430662 2.860447 1.430693 2.441302 12 N 3.353989 2.860432 1.430686 1.430657 2.441285 11 12 11 N 0.000000 12 N 2.441287 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 -2.130047 -1.569607 0.000021 2 1 0 0.269031 -2.404218 0.000022 3 1 0 2.424350 -1.059879 0.000102 4 1 0 1.947601 1.435112 0.000021 5 1 0 -0.294296 2.629478 -0.000047 6 1 0 -2.216646 0.969115 0.000019 7 5 0 -0.161366 1.441958 -0.000015 8 5 0 -1.168095 -0.860725 0.000004 9 5 0 1.329465 -0.581240 0.000024 10 7 0 -1.291462 0.564599 0.000026 11 7 0 1.134693 0.836133 -0.000012 12 7 0 0.156767 -1.400727 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684372 5.2683767 2.6342035 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 197.7427402326 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: "\\icnas3.cc.ic.ac.uk\smc112\Desktop\3rd year computational lab\sc_borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922734 0.000000 0.000000 0.385438 Ang= 45.34 deg. Keep R1 ints in memory in canonical form, NReq=27367172. 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) = -242.684599613 A.U. after 6 cycles NFock= 6 Conv=0.93D-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 -0.000043887 -0.000073040 0.000000108 2 1 -0.000015380 0.000030290 -0.000001884 3 1 0.000083854 -0.000002136 -0.000000532 4 1 -0.000019078 -0.000027888 -0.000000755 5 1 -0.000040626 0.000072942 0.000000431 6 1 0.000035451 -0.000002926 0.000000564 7 5 0.000093354 -0.000179645 0.000000104 8 5 0.000106490 0.000168797 -0.000001304 9 5 -0.000199591 0.000016524 -0.000002317 10 7 -0.000015466 0.000021744 -0.000002453 11 7 0.000015177 0.000000914 0.000002071 12 7 -0.000000299 -0.000025578 0.000005966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199591 RMS 0.000063991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085198 RMS 0.000032868 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= -5.47D-06 DEPred=-4.02D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.25D-03 DXNew= 9.2051D-01 1.2759D-02 Trust test= 1.36D+00 RLast= 4.25D-03 DXMaxT set to 5.47D-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 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21788 0.22000 0.22001 0.25900 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42272 0.42291 Eigenvalues --- 0.43417 0.46442 0.46464 0.46468 0.49724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.03209060D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10900 -0.10900 Iteration 1 RMS(Cart)= 0.00007716 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 2.25810 0.00009 0.00013 0.00020 0.00033 2.25843 R2 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R3 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R4 1.90815 -0.00003 -0.00020 0.00010 -0.00010 1.90806 R5 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R6 1.90815 -0.00004 -0.00020 0.00009 -0.00010 1.90805 R7 2.70361 -0.00008 -0.00009 -0.00010 -0.00019 2.70342 R8 2.70356 -0.00007 -0.00008 -0.00008 -0.00016 2.70340 R9 2.70354 -0.00006 -0.00009 -0.00006 -0.00014 2.70340 R10 2.70360 -0.00007 -0.00009 -0.00008 -0.00017 2.70344 R11 2.70362 -0.00008 -0.00009 -0.00009 -0.00018 2.70343 R12 2.70355 -0.00006 -0.00008 -0.00006 -0.00014 2.70341 A1 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A2 2.11953 -0.00001 0.00000 -0.00006 -0.00006 2.11947 A3 2.04418 0.00002 -0.00001 0.00012 0.00011 2.04428 A4 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11947 A5 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A6 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A7 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11944 A8 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11948 A9 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04427 A10 2.06925 0.00002 0.00000 0.00009 0.00008 2.06933 A11 2.06932 0.00001 -0.00001 0.00004 0.00003 2.06935 A12 2.14462 -0.00002 0.00001 -0.00012 -0.00011 2.14450 A13 2.06931 0.00001 -0.00001 0.00004 0.00003 2.06934 A14 2.06926 0.00001 0.00000 0.00008 0.00007 2.06933 A15 2.14462 -0.00002 0.00001 -0.00011 -0.00010 2.14452 A16 2.06924 0.00002 0.00000 0.00009 0.00008 2.06932 A17 2.06931 0.00001 -0.00001 0.00006 0.00005 2.06936 A18 2.14464 -0.00003 0.00001 -0.00014 -0.00013 2.14451 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 D5 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00004 D6 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D7 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D11 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 -0.00010 0.00000 0.00001 0.00004 0.00005 -0.00004 D14 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D15 3.14150 0.00000 0.00001 0.00004 0.00005 3.14155 D16 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D18 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14155 D19 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 0.00008 0.00000 -0.00001 -0.00004 -0.00004 0.00004 D21 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D22 3.14148 0.00000 0.00001 0.00005 0.00006 3.14153 D23 -3.14155 0.00000 -0.00001 -0.00002 -0.00002 -3.14157 D24 -0.00012 0.00000 0.00001 0.00006 0.00007 -0.00006 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-9.317223D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,12) 1.0098 -DE/DX = 0.0 ! ! R3 R(3,9) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,11) 1.0098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,10) 1.0098 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(5,7,10) 121.4373 -DE/DX = 0.0 ! ! A2 A(5,7,11) 121.4401 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1226 -DE/DX = 0.0 ! ! A4 A(1,8,10) 121.4404 -DE/DX = 0.0 ! ! A5 A(1,8,12) 121.4374 -DE/DX = 0.0 ! ! A6 A(10,8,12) 117.1222 -DE/DX = 0.0 ! ! A7 A(3,9,11) 121.4374 -DE/DX = 0.0 ! ! A8 A(3,9,12) 121.441 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1216 -DE/DX = 0.0 ! ! A10 A(6,10,7) 118.5594 -DE/DX = 0.0 ! ! A11 A(6,10,8) 118.5631 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8775 -DE/DX = 0.0 ! ! A13 A(4,11,7) 118.5628 -DE/DX = 0.0 ! ! A14 A(4,11,9) 118.5596 -DE/DX = 0.0 ! ! A15 A(7,11,9) 122.8775 -DE/DX = 0.0 ! ! A16 A(2,12,8) 118.5586 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5628 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.8786 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) 0.0005 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 179.9971 -DE/DX = 0.0 ! ! D3 D(11,7,10,6) -179.9997 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) -0.003 -DE/DX = 0.0 ! ! D5 D(5,7,11,4) 0.0038 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) -179.9999 -DE/DX = 0.0 ! ! D7 D(10,7,11,4) -179.9961 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) 0.0002 -DE/DX = 0.0 ! ! D9 D(1,8,10,6) -0.0024 -DE/DX = 0.0 ! ! D10 D(1,8,10,7) -179.999 -DE/DX = 0.0 ! ! D11 D(12,8,10,6) 179.9974 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0008 -DE/DX = 0.0 ! ! D13 D(1,8,12,2) -0.0055 -DE/DX = 0.0 ! ! D14 D(1,8,12,9) -179.9957 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) 179.9947 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) 0.0045 -DE/DX = 0.0 ! ! D17 D(3,9,11,4) 0.0006 -DE/DX = 0.0 ! ! D18 D(3,9,11,7) -179.9957 -DE/DX = 0.0 ! ! D19 D(12,9,11,4) -179.9991 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0046 -DE/DX = 0.0 ! ! D21 D(3,9,12,2) 0.003 -DE/DX = 0.0 ! ! D22 D(3,9,12,8) 179.9933 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) -179.9973 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) -0.007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.986077 -0.935804 0.000565 2 1 0 1.546443 -0.739624 0.001237 3 1 0 2.982865 1.355451 0.000432 4 1 0 1.546695 3.450608 -0.001438 5 1 0 -0.985899 3.647021 -0.002428 6 1 0 -2.082276 1.355692 -0.001245 7 5 0 -0.388454 2.612163 -0.001548 8 5 0 -0.388592 0.099027 0.000075 9 5 0 1.787930 1.355477 -0.000022 10 7 0 -1.072524 1.355611 -0.000921 11 7 0 1.041756 2.576175 -0.001072 12 7 0 1.041644 0.134889 0.000455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540206 0.000000 4 H 5.065131 4.190233 2.540131 0.000000 5 H 4.582826 5.065119 4.582836 2.540199 0.000000 6 H 2.540199 4.190222 5.065141 4.190239 2.540124 7 B 3.597948 3.870183 3.597932 2.108979 1.194936 8 B 1.194933 2.108957 3.597961 3.870198 3.597922 9 B 3.597929 2.108974 1.194935 2.108973 3.597959 10 N 2.293046 3.353954 4.055389 3.354001 2.293047 11 N 4.055380 3.353989 2.293049 1.009750 2.293054 12 N 2.293042 1.009751 2.293057 3.353963 4.055368 6 7 8 9 10 6 H 0.000000 7 B 2.108970 0.000000 8 B 2.108975 2.513136 0.000000 9 B 3.870207 2.513147 2.513149 0.000000 10 N 1.009752 1.430690 1.430653 2.860455 0.000000 11 N 3.353976 1.430662 2.860447 1.430693 2.441302 12 N 3.353989 2.860432 1.430686 1.430657 2.441285 11 12 11 N 0.000000 12 N 2.441287 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 -2.130047 -1.569607 0.000021 2 1 0 0.269031 -2.404218 0.000022 3 1 0 2.424350 -1.059879 0.000102 4 1 0 1.947601 1.435112 0.000021 5 1 0 -0.294296 2.629478 -0.000047 6 1 0 -2.216646 0.969115 0.000019 7 5 0 -0.161366 1.441958 -0.000015 8 5 0 -1.168095 -0.860725 0.000004 9 5 0 1.329465 -0.581240 0.000024 10 7 0 -1.291462 0.564599 0.000026 11 7 0 1.134693 0.836133 -0.000012 12 7 0 0.156767 -1.400727 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684372 5.2683767 2.6342035 ********************************************************************** 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 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28695 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 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 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88494 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 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 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 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779577 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779579 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455295 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779580 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455295 7 B 0.002907 0.000832 0.002907 -0.030041 0.383123 -0.030042 8 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030043 9 B 0.002907 -0.030044 0.383124 -0.030042 0.002907 0.000832 10 N -0.037324 0.002242 -0.000062 0.002242 -0.037327 0.356185 11 N -0.000062 0.002242 -0.037327 0.356184 -0.037325 0.002242 12 N -0.037327 0.356186 -0.037322 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.383124 0.002907 -0.037324 -0.000062 -0.037327 2 H 0.000832 -0.030042 -0.030044 0.002242 0.002242 0.356186 3 H 0.002907 0.002907 0.383124 -0.000062 -0.037327 -0.037322 4 H -0.030041 0.000832 -0.030042 0.002242 0.356184 0.002242 5 H 0.383123 0.002907 0.002907 -0.037327 -0.037325 -0.000062 6 H -0.030042 -0.030043 0.000832 0.356185 0.002242 0.002242 7 B 3.477655 -0.009023 -0.009028 0.460169 0.460181 -0.017039 8 B -0.009023 3.477655 -0.009022 0.460189 -0.017038 0.460164 9 B -0.009028 -0.009022 3.477669 -0.017040 0.460161 0.460195 10 N 0.460169 0.460189 -0.017040 6.335052 -0.026638 -0.026638 11 N 0.460181 -0.017038 0.460161 -0.026638 6.335081 -0.026643 12 N -0.017039 0.460164 0.460195 -0.026638 -0.026643 6.335044 Mulliken charges: 1 1 H -0.086723 2 H 0.250385 3 H -0.086727 4 H 0.250384 5 H -0.086725 6 H 0.250386 7 B 0.307400 8 B 0.307390 9 B 0.307381 10 N -0.471051 11 N -0.471059 12 N -0.471042 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220675 8 B 0.220667 9 B 0.220654 10 N -0.220665 11 N -0.220675 12 N -0.220657 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.7224 YYY= -13.5949 ZZZ= 0.0000 XYY= 4.7221 XXY= 13.5950 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8723 YYYY= -303.8706 ZZZZ= -36.6061 XXXY= 0.0001 XXXZ= -0.0006 YYYX= 0.0005 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2905 XXZZ= -61.7562 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977427402326D+02 E-N=-9.594876712887D+02 KE= 2.403795276116D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|SMC112|15 -Dec-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||borazine optimisation||0,1|H,-0.9860774022,-0.9358041898,0.00 05646817|H,1.546443483,-0.7396244499,0.0012371185|H,2.982865005,1.3554 509963,0.0004318454|H,1.5466952739,3.4506075566,-0.001438431|H,-0.9858 988684,3.6470211547,-0.0024284808|H,-2.0822760634,1.3556922593,-0.0012 44589|B,-0.3884536433,2.6121629101,-0.0015479082|B,-0.3885918305,0.099 0269702,0.0000748286|B,1.7879302642,1.3554774227,-0.0000218043|N,-1.07 2524192,1.355611409,-0.0009206848|N,1.0417556584,2.576175437,-0.001072 1188|N,1.0416444352,0.1348892838,0.0004545427||Version=EM64W-G09RevD.0 1|State=1-A|HF=-242.6845996|RMSD=9.346e-009|RMSF=6.399e-005|Dipole=-0. 0000099,-0.0000107,0.0000487|Quadrupole=0.8868568,0.8868639,-1.7737206 ,0.0000295,0.0009341,-0.0017488|PG=C01 [X(B3H6N3)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 15 17:29:42 2014.