Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87129/Gau-16326.inp" -scrdir="/home/scan-user-1/run/87129/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16327. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 30-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6415536.cx1b/rwf ------------------------------------------------------------ # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------ 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- ptf borazine opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.20061 0.17202 -0.00187 H 1.29382 0.17182 -0.001 H 2.54153 2.33216 -0.00169 H 1.2944 4.49274 -0.00358 H -1.20075 4.4928 -0.00495 H -2.44783 2.33249 -0.00318 B -0.65063 3.54051 -0.004 B 1.44185 2.33208 -0.00232 B -0.65085 1.12433 -0.00232 N 0.7442 3.54059 -0.00352 N -1.34823 2.33231 -0.003 N 0.74431 1.12433 -0.00232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0997 estimate D2E/DX2 ! ! R3 R(3,8) 1.0997 estimate D2E/DX2 ! ! R4 R(4,10) 1.0997 estimate D2E/DX2 ! ! R5 R(5,7) 1.0998 estimate D2E/DX2 ! ! R6 R(6,11) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3948 estimate D2E/DX2 ! ! R8 R(7,11) 1.3951 estimate D2E/DX2 ! ! R9 R(8,10) 1.3954 estimate D2E/DX2 ! ! R10 R(8,12) 1.3947 estimate D2E/DX2 ! ! R11 R(9,11) 1.3948 estimate D2E/DX2 ! ! R12 R(9,12) 1.3952 estimate D2E/DX2 ! ! A1 A(5,7,10) 120.0113 estimate D2E/DX2 ! ! A2 A(5,7,11) 119.984 estimate D2E/DX2 ! ! A3 A(10,7,11) 120.0047 estimate D2E/DX2 ! ! A4 A(3,8,10) 119.993 estimate D2E/DX2 ! ! A5 A(3,8,12) 120.0128 estimate D2E/DX2 ! ! A6 A(10,8,12) 119.9942 estimate D2E/DX2 ! ! A7 A(1,9,11) 120.0043 estimate D2E/DX2 ! ! A8 A(1,9,12) 119.9972 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9985 estimate D2E/DX2 ! ! A10 A(4,10,7) 120.0249 estimate D2E/DX2 ! ! A11 A(4,10,8) 119.9811 estimate D2E/DX2 ! ! A12 A(7,10,8) 119.994 estimate D2E/DX2 ! ! A13 A(6,11,7) 119.992 estimate D2E/DX2 ! ! A14 A(6,11,9) 120.008 estimate D2E/DX2 ! ! A15 A(7,11,9) 120.0 estimate D2E/DX2 ! ! A16 A(2,12,8) 120.0106 estimate D2E/DX2 ! ! A17 A(2,12,9) 119.9808 estimate D2E/DX2 ! ! A18 A(8,12,9) 120.0086 estimate D2E/DX2 ! ! D1 D(5,7,10,4) 0.0311 estimate D2E/DX2 ! ! D2 D(5,7,10,8) -179.9995 estimate D2E/DX2 ! ! D3 D(11,7,10,4) -179.9563 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0131 estimate D2E/DX2 ! ! D5 D(5,7,11,6) 0.0007 estimate D2E/DX2 ! ! D6 D(5,7,11,9) 179.975 estimate D2E/DX2 ! ! D7 D(10,7,11,6) 179.9881 estimate D2E/DX2 ! ! D8 D(10,7,11,9) -0.0376 estimate D2E/DX2 ! ! D9 D(3,8,10,4) -0.0151 estimate D2E/DX2 ! ! D10 D(3,8,10,7) -179.9846 estimate D2E/DX2 ! ! D11 D(12,8,10,4) -179.9964 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0341 estimate D2E/DX2 ! ! D13 D(3,8,12,2) 0.041 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 179.9619 estimate D2E/DX2 ! ! D15 D(10,8,12,2) -179.9777 estimate D2E/DX2 ! ! D16 D(10,8,12,9) -0.0568 estimate D2E/DX2 ! ! D17 D(1,9,11,6) -0.0056 estimate D2E/DX2 ! ! D18 D(1,9,11,7) -179.9798 estimate D2E/DX2 ! ! D19 D(12,9,11,6) 179.9892 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0149 estimate D2E/DX2 ! ! D21 D(1,9,12,2) -0.052 estimate D2E/DX2 ! ! D22 D(1,9,12,8) -179.9729 estimate D2E/DX2 ! ! D23 D(11,9,12,2) 179.9532 estimate D2E/DX2 ! ! D24 D(11,9,12,8) 0.0323 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.200606 0.172016 -0.001870 2 1 0 1.293821 0.171820 -0.001005 3 1 0 2.541531 2.332164 -0.001686 4 1 0 1.294397 4.492736 -0.003578 5 1 0 -1.200750 4.492796 -0.004951 6 1 0 -2.447833 2.332492 -0.003182 7 5 0 -0.650628 3.540515 -0.003998 8 5 0 1.441851 2.332084 -0.002320 9 5 0 -0.650847 1.124333 -0.002320 10 7 0 0.744197 3.540593 -0.003519 11 7 0 -1.348229 2.332309 -0.003002 12 7 0 0.744313 1.124333 -0.002320 --------------------------------------------------------------------- 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 3.412986 2.165330 1.099680 2.165678 3.413506 9 B 1.099610 2.165414 3.413229 3.889745 3.413055 10 N 3.889675 3.413316 2.165806 1.099680 2.165528 11 N 2.165331 3.412938 3.889760 3.413344 2.165516 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 3.889684 2.416356 0.000000 9 B 2.165365 2.416183 2.416205 0.000000 10 N 3.412999 1.394825 1.395427 2.790065 0.000000 11 N 1.099604 1.395138 2.790080 1.394829 2.416236 12 N 3.413128 2.789946 1.394712 1.395160 2.416260 11 12 11 N 0.000000 12 N 2.416183 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 1.294097 0.521114 0.000227 9 5 0 -0.195598 -1.381215 0.000010 10 7 0 0.195346 1.381325 -0.000070 11 7 0 -1.293898 -0.521397 0.000230 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=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) = -242.643840957 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 0.004380 -0.029181 0.380288 -0.029157 0.004378 0.001016 9 B 0.380285 -0.029165 0.004377 0.001016 0.004383 -0.029178 10 N -0.000056 0.002081 -0.045354 0.342388 -0.045337 0.002078 11 N -0.045345 0.002078 -0.000056 0.002079 -0.045377 0.342416 12 N -0.045359 0.342405 -0.045330 0.002077 -0.000057 0.002080 7 8 9 10 11 12 1 H 0.004380 0.004380 0.380285 -0.000056 -0.045345 -0.045359 2 H 0.001015 -0.029181 -0.029165 0.002081 0.002078 0.342405 3 H 0.004378 0.380288 0.004377 -0.045354 -0.000056 -0.045330 4 H -0.029169 -0.029157 0.001016 0.342388 0.002079 0.002077 5 H 0.380296 0.004378 0.004383 -0.045337 -0.045377 -0.000057 6 H -0.029162 0.001016 -0.029178 0.002078 0.342416 0.002080 7 B 3.484312 -0.011198 -0.011213 0.479363 0.479090 -0.022877 8 B -0.011198 3.484344 -0.011214 0.478990 -0.022881 0.479429 9 B -0.011213 -0.011214 3.484376 -0.022878 0.479381 0.479083 10 N 0.479363 0.478990 -0.022878 6.287137 -0.020934 -0.020954 11 N 0.479090 -0.022881 0.479381 -0.020934 6.286807 -0.020945 12 N -0.022877 0.479429 0.479083 -0.020954 -0.020945 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 0.270806 9 B 0.270746 10 N -0.436523 11 N -0.436314 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 0.185490 9 B 0.185442 10 N -0.185610 11 N -0.185395 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 -0.004568997 0.000398023 -0.000038248 9 5 0.002391601 0.003879070 -0.000010017 10 7 0.035664224 0.060976277 0.000003060 11 7 -0.070705100 0.000149051 -0.000024984 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 2.63584 0.03144 0.00000 0.04311 0.04311 2.67894 R8 2.63643 0.03128 0.00000 0.04294 0.04294 2.67937 R9 2.63697 0.03106 0.00000 0.04267 0.04267 2.67964 R10 2.63562 0.03153 0.00000 0.04322 0.04322 2.67884 R11 2.63584 0.03143 0.00000 0.04311 0.04311 2.67896 R12 2.63647 0.03126 0.00000 0.04291 0.04291 2.67938 A1 2.09459 0.00577 0.00000 0.01461 0.01461 2.10920 A2 2.09411 0.00581 0.00000 0.01472 0.01472 2.10883 A3 2.09448 -0.01158 0.00000 -0.02933 -0.02933 2.06515 A4 2.09427 0.00577 0.00000 0.01463 0.01463 2.10890 A5 2.09462 0.00577 0.00000 0.01463 0.01463 2.10925 A6 2.09429 -0.01155 0.00000 -0.02926 -0.02926 2.06503 A7 2.09447 0.00580 0.00000 0.01468 0.01468 2.10915 A8 2.09435 0.00578 0.00000 0.01463 0.01463 2.10898 A9 2.09437 -0.01158 0.00000 -0.02931 -0.02931 2.06506 A10 2.09483 -0.00583 0.00000 -0.01476 -0.01476 2.08007 A11 2.09407 -0.00577 0.00000 -0.01458 -0.01458 2.07948 A12 2.09429 0.01160 0.00000 0.02934 0.02934 2.12363 A13 2.09426 -0.00578 0.00000 -0.01463 -0.01463 2.07962 A14 2.09453 -0.00579 0.00000 -0.01466 -0.01467 2.07987 A15 2.09440 0.01156 0.00000 0.02930 0.02930 2.12369 A16 2.09458 -0.00579 0.00000 -0.01468 -0.01468 2.07990 A17 2.09406 -0.00576 0.00000 -0.01458 -0.01458 2.07948 A18 2.09455 0.01155 0.00000 0.02926 0.02925 2.12380 D1 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D2 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D3 -3.14083 -0.00002 0.00000 -0.00010 -0.00010 -3.14093 D4 0.00023 -0.00001 0.00000 -0.00005 -0.00005 0.00018 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D7 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D8 -0.00066 0.00001 0.00000 0.00010 0.00010 -0.00056 D9 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00021 D10 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D11 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D12 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 D13 0.00072 -0.00001 0.00000 -0.00009 -0.00009 0.00062 D14 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D15 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D16 -0.00099 0.00001 0.00000 0.00011 0.00011 -0.00088 D17 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D18 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D19 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D20 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D21 -0.00091 0.00001 0.00000 0.00008 0.00008 -0.00083 D22 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D23 3.14078 0.00001 0.00000 0.00007 0.00007 3.14085 D24 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 Item Value Threshold Converged? Maximum Force 0.062200 0.000015 NO RMS Force 0.023179 0.000010 NO Maximum Displacement 0.171008 0.000060 NO RMS Displacement 0.048535 0.000040 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 -1.245880 0.093548 -0.001822 2 1 0 1.269508 0.213985 -0.001053 3 1 0 2.632024 2.332273 -0.001662 4 1 0 1.270024 4.450528 -0.003598 5 1 0 -1.245915 4.571199 -0.004989 6 1 0 -2.399181 2.332520 -0.003229 7 5 0 -0.667923 3.570468 -0.003986 8 5 0 1.476413 2.332165 -0.002318 9 5 0 -0.668144 1.094345 -0.002296 10 7 0 0.749561 3.549713 -0.003506 11 7 0 -1.358848 2.332343 -0.003027 12 7 0 0.749573 1.115102 -0.002262 --------------------------------------------------------------------- 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 3.524526 2.128262 1.155612 2.128393 3.524819 9 B 1.155583 2.128269 3.524709 3.875624 3.524534 10 N 3.990847 3.376008 2.241837 1.040360 2.241732 11 N 2.241643 3.375751 3.990872 3.376044 2.241703 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 3.875594 2.476201 0.000000 9 B 2.128278 2.476123 2.476151 0.000000 10 N 3.375816 1.417636 1.418004 2.835264 0.000000 11 N 1.040333 1.417861 2.835260 1.417643 2.434621 12 N 3.375908 2.835158 1.417582 1.417869 2.434611 11 12 11 N 0.000000 12 N 2.434566 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 1.818115 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 1.398464 -0.296948 0.000197 9 5 0 -0.956323 -1.062650 0.000011 10 7 0 0.940177 1.044957 -0.000064 11 7 0 -1.375004 0.291757 0.000210 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: "chk.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=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) = -242.678838502 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 -0.001494925 0.000201031 -0.000030813 9 5 0.000796425 0.001242208 -0.000009258 10 7 0.013655350 0.023202385 0.000009998 11 7 -0.026951529 0.000089810 -0.000022676 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 2.67894 0.01069 0.02570 -0.00400 0.02170 2.70064 R8 2.67937 0.01059 0.02560 -0.00414 0.02146 2.70083 R9 2.67964 0.01048 0.02543 -0.00422 0.02121 2.70085 R10 2.67884 0.01071 0.02576 -0.00403 0.02174 2.70058 R11 2.67896 0.01068 0.02570 -0.00402 0.02168 2.70063 R12 2.67938 0.01058 0.02558 -0.00412 0.02146 2.70084 A1 2.10920 0.00227 0.00871 0.00050 0.00920 2.11840 A2 2.10883 0.00229 0.00877 0.00058 0.00935 2.11818 A3 2.06515 -0.00456 -0.01748 -0.00107 -0.01855 2.04660 A4 2.10890 0.00227 0.00872 0.00057 0.00929 2.11819 A5 2.10925 0.00226 0.00872 0.00045 0.00917 2.11842 A6 2.06503 -0.00454 -0.01744 -0.00102 -0.01846 2.04657 A7 2.10915 0.00228 0.00875 0.00050 0.00925 2.11840 A8 2.10898 0.00227 0.00872 0.00052 0.00924 2.11822 A9 2.06506 -0.00455 -0.01747 -0.00102 -0.01849 2.04657 A10 2.08007 -0.00231 -0.00880 -0.00067 -0.00947 2.07060 A11 2.07948 -0.00226 -0.00869 -0.00040 -0.00909 2.07040 A12 2.12363 0.00456 0.01749 0.00107 0.01856 2.14219 A13 2.07962 -0.00227 -0.00872 -0.00047 -0.00919 2.07043 A14 2.07987 -0.00228 -0.00874 -0.00057 -0.00931 2.07056 A15 2.12369 0.00454 0.01747 0.00104 0.01850 2.14220 A16 2.07990 -0.00228 -0.00875 -0.00061 -0.00936 2.07054 A17 2.07948 -0.00225 -0.00869 -0.00039 -0.00908 2.07040 A18 2.12380 0.00454 0.01744 0.00100 0.01844 2.14224 D1 0.00052 0.00000 -0.00001 -0.00016 -0.00017 0.00035 D2 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D3 -3.14093 -0.00001 -0.00006 -0.00035 -0.00040 -3.14134 D4 0.00018 -0.00001 -0.00003 -0.00014 -0.00017 0.00001 D5 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 D6 3.14117 0.00000 0.00001 0.00015 0.00016 3.14133 D7 3.14144 0.00001 0.00003 0.00015 0.00019 -3.14156 D8 -0.00056 0.00001 0.00006 0.00033 0.00039 -0.00017 D9 -0.00021 0.00001 0.00004 0.00018 0.00022 0.00002 D10 -3.14131 0.00000 0.00001 -0.00002 -0.00002 -3.14133 D11 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D12 0.00053 -0.00001 -0.00004 -0.00023 -0.00026 0.00026 D13 0.00062 -0.00001 -0.00005 -0.00034 -0.00039 0.00023 D14 3.14096 0.00000 0.00002 0.00022 0.00024 3.14120 D15 -3.14121 0.00000 -0.00001 -0.00013 -0.00014 -3.14136 D16 -0.00088 0.00001 0.00007 0.00042 0.00049 -0.00039 D17 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00012 D18 -3.14128 0.00000 -0.00003 -0.00019 -0.00022 -3.14150 D19 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D20 0.00023 0.00000 -0.00002 -0.00015 -0.00018 0.00005 D21 -0.00083 0.00001 0.00005 0.00035 0.00040 -0.00043 D22 -3.14116 0.00000 -0.00003 -0.00020 -0.00023 -3.14139 D23 3.14085 0.00001 0.00004 0.00032 0.00036 3.14121 D24 0.00051 -0.00001 -0.00003 -0.00023 -0.00027 0.00024 Item Value Threshold Converged? Maximum Force 0.025513 0.000015 NO RMS Force 0.008766 0.000010 NO Maximum Displacement 0.093417 0.000060 NO RMS Displacement 0.028778 0.000040 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 -1.270625 0.050683 -0.001769 2 1 0 1.251162 0.245955 -0.001077 3 1 0 2.681458 2.332287 -0.001770 4 1 0 1.251490 4.418572 -0.003703 5 1 0 -1.270542 4.614084 -0.004857 6 1 0 -2.362339 2.332516 -0.003456 7 5 0 -0.677375 3.586816 -0.003863 8 5 0 1.495254 2.332227 -0.002366 9 5 0 -0.677572 1.077982 -0.002259 10 7 0 0.751333 3.552585 -0.003442 11 7 0 -1.362274 2.332393 -0.003148 12 7 0 0.751244 1.112090 -0.002035 --------------------------------------------------------------------- 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 3.585461 2.100503 1.186205 2.100538 3.585597 9 B 1.186194 2.100544 3.585577 3.857567 3.585476 10 N 4.043716 3.344194 2.283531 1.000046 2.283585 11 N 2.283551 3.344141 4.043732 3.344235 2.283534 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 3.857593 2.508846 0.000000 9 B 2.100547 2.508834 2.508845 0.000000 10 N 3.344177 1.429118 1.429228 2.857522 0.000000 11 N 1.000066 1.429217 2.857527 1.429114 2.440533 12 N 3.344225 2.857485 1.429085 1.429223 2.440495 11 12 11 N 0.000000 12 N 2.440512 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 1.431473 -0.221349 0.000069 9 5 0 -0.907422 -1.129023 0.000010 10 7 0 0.882665 1.098311 -0.000039 11 7 0 -1.392504 0.215246 0.000093 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 198.1670565525 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: "chk.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=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) = -242.684238375 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 -0.002554228 0.000065476 -0.000005518 9 5 0.001322476 0.002196350 -0.000006597 10 7 -0.004067333 -0.007141186 0.000011094 11 7 0.008185460 0.000034921 -0.000003937 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 2.70064 0.00123 -0.00173 0.00541 0.00368 2.70432 R8 2.70083 0.00119 -0.00171 0.00532 0.00361 2.70444 R9 2.70085 0.00118 -0.00169 0.00526 0.00358 2.70443 R10 2.70058 0.00124 -0.00173 0.00544 0.00372 2.70429 R11 2.70063 0.00123 -0.00172 0.00542 0.00370 2.70433 R12 2.70084 0.00119 -0.00171 0.00530 0.00359 2.70443 A1 2.11840 0.00013 -0.00073 0.00184 0.00111 2.11951 A2 2.11818 0.00015 -0.00074 0.00197 0.00122 2.11941 A3 2.04660 -0.00028 0.00148 -0.00381 -0.00233 2.04427 A4 2.11819 0.00014 -0.00074 0.00194 0.00120 2.11939 A5 2.11842 0.00013 -0.00073 0.00183 0.00110 2.11952 A6 2.04657 -0.00027 0.00147 -0.00377 -0.00230 2.04427 A7 2.11840 0.00013 -0.00074 0.00185 0.00111 2.11951 A8 2.11822 0.00014 -0.00073 0.00192 0.00118 2.11940 A9 2.04657 -0.00027 0.00147 -0.00377 -0.00229 2.04427 A10 2.07060 -0.00015 0.00075 -0.00197 -0.00122 2.06938 A11 2.07040 -0.00013 0.00072 -0.00184 -0.00112 2.06928 A12 2.14219 0.00028 -0.00148 0.00381 0.00233 2.14453 A13 2.07043 -0.00013 0.00073 -0.00187 -0.00114 2.06930 A14 2.07056 -0.00014 0.00074 -0.00192 -0.00118 2.06938 A15 2.14220 0.00027 -0.00147 0.00379 0.00231 2.14451 A16 2.07054 -0.00014 0.00074 -0.00191 -0.00116 2.06938 A17 2.07040 -0.00013 0.00072 -0.00184 -0.00112 2.06928 A18 2.14224 0.00027 -0.00147 0.00375 0.00228 2.14452 D1 0.00035 0.00000 0.00001 -0.00021 -0.00020 0.00015 D2 -3.14150 0.00000 -0.00001 -0.00006 -0.00006 -3.14156 D3 -3.14134 0.00000 0.00003 -0.00018 -0.00015 -3.14148 D4 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 D5 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D6 3.14133 0.00000 -0.00001 0.00016 0.00015 3.14148 D7 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14156 D8 -0.00017 0.00000 -0.00003 0.00013 0.00010 -0.00007 D9 0.00002 0.00000 -0.00002 0.00004 0.00002 0.00004 D10 -3.14133 0.00000 0.00000 -0.00011 -0.00011 -3.14144 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 0.00026 0.00000 0.00002 -0.00015 -0.00013 0.00013 D13 0.00023 0.00000 0.00003 -0.00018 -0.00015 0.00008 D14 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D15 -3.14136 0.00000 0.00001 -0.00014 -0.00013 -3.14149 D16 -0.00039 0.00000 -0.00004 0.00024 0.00020 -0.00019 D17 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00008 D18 -3.14150 0.00000 0.00002 -0.00009 -0.00007 -3.14157 D19 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D20 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 D21 -0.00043 0.00001 -0.00003 0.00028 0.00025 -0.00018 D22 -3.14139 0.00000 0.00002 -0.00011 -0.00009 -3.14148 D23 3.14121 0.00000 -0.00003 0.00024 0.00021 3.14142 D24 0.00024 0.00000 0.00002 -0.00015 -0.00012 0.00012 Item Value Threshold Converged? Maximum Force 0.008834 0.000015 NO RMS Force 0.002354 0.000010 NO Maximum Displacement 0.021819 0.000060 NO RMS Displacement 0.007223 0.000040 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 -1.276125 0.041194 -0.001751 2 1 0 1.256962 0.235932 -0.001079 3 1 0 2.692416 2.332267 -0.001846 4 1 0 1.257234 4.428605 -0.003750 5 1 0 -1.275983 4.623605 -0.004775 6 1 0 -2.373885 2.332498 -0.003544 7 5 0 -0.678832 3.589303 -0.003859 8 5 0 1.498115 2.332251 -0.002357 9 5 0 -0.678983 1.075490 -0.002250 10 7 0 0.751784 3.553355 -0.003408 11 7 0 -1.363180 2.332405 -0.003216 12 7 0 0.751693 1.111284 -0.001914 --------------------------------------------------------------------- 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 3.597965 2.110145 1.194301 2.110148 3.598045 9 B 1.194297 2.110153 3.598031 3.871992 3.597990 10 N 4.055575 3.355668 2.292839 1.010713 2.292875 11 N 2.292865 3.355645 4.055597 3.355685 2.292859 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 3.872000 2.513817 0.000000 9 B 2.110158 2.513813 2.513803 0.000000 10 N 3.355637 1.431067 1.431121 2.861278 0.000000 11 N 1.010705 1.431127 2.861295 1.431071 2.442088 12 N 3.355683 2.861291 1.431051 1.431125 2.442072 11 12 11 N 0.000000 12 N 2.442096 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 -0.380616 -2.618122 0.000031 2 1 0 1.900366 -1.499382 0.000056 3 1 0 2.457674 0.979439 0.000178 4 1 0 0.348339 2.395450 0.000038 5 1 0 -2.077058 1.638705 -0.000093 6 1 0 -2.248691 -0.896073 0.000022 7 5 0 -1.139406 0.898990 -0.000013 8 5 0 1.348248 0.537251 0.000031 9 5 0 -0.208842 -1.436242 0.000005 10 7 0 0.202856 1.395262 -0.000020 11 7 0 -1.309774 -0.521960 0.000042 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 197.6843520580 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: "chk.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=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) = -242.684594139 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 -0.000709838 0.000028467 -0.000000740 9 5 0.000381245 0.000618327 -0.000002258 10 7 0.000249002 0.000395161 0.000003662 11 7 -0.000446761 0.000015660 -0.000003487 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=-5.49999900D-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 2.70432 -0.00038 -0.00021 -0.00056 -0.00077 2.70356 R8 2.70444 -0.00041 -0.00021 -0.00062 -0.00083 2.70361 R9 2.70443 -0.00040 -0.00020 -0.00061 -0.00081 2.70362 R10 2.70429 -0.00037 -0.00021 -0.00053 -0.00075 2.70355 R11 2.70433 -0.00039 -0.00021 -0.00058 -0.00079 2.70354 R12 2.70443 -0.00041 -0.00020 -0.00062 -0.00083 2.70360 A1 2.11951 0.00001 -0.00006 0.00008 0.00002 2.11953 A2 2.11941 0.00002 -0.00007 0.00014 0.00008 2.11948 A3 2.04427 -0.00003 0.00013 -0.00022 -0.00009 2.04418 A4 2.11939 0.00002 -0.00007 0.00016 0.00009 2.11948 A5 2.11952 0.00001 -0.00006 0.00008 0.00002 2.11954 A6 2.04427 -0.00004 0.00013 -0.00024 -0.00011 2.04416 A7 2.11951 0.00001 -0.00006 0.00009 0.00003 2.11954 A8 2.11940 0.00002 -0.00007 0.00015 0.00008 2.11948 A9 2.04427 -0.00003 0.00013 -0.00024 -0.00011 2.04417 A10 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A11 2.06928 -0.00001 0.00006 -0.00009 -0.00002 2.06926 A12 2.14453 0.00003 -0.00013 0.00022 0.00009 2.14462 A13 2.06930 -0.00002 0.00006 -0.00011 -0.00004 2.06925 A14 2.06938 -0.00002 0.00007 -0.00013 -0.00006 2.06932 A15 2.14451 0.00003 -0.00013 0.00024 0.00011 2.14462 A16 2.06938 -0.00002 0.00007 -0.00014 -0.00007 2.06931 A17 2.06928 -0.00001 0.00006 -0.00011 -0.00004 2.06924 A18 2.14452 0.00003 -0.00013 0.00024 0.00011 2.14464 D1 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00007 D2 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D3 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D6 3.14148 0.00000 -0.00001 0.00007 0.00006 3.14154 D7 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 -0.00007 0.00000 -0.00001 0.00002 0.00002 -0.00005 D9 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D10 -3.14144 0.00000 0.00001 -0.00008 -0.00008 -3.14152 D11 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D12 0.00013 0.00000 0.00001 -0.00005 -0.00005 0.00008 D13 0.00008 0.00000 0.00001 -0.00004 -0.00003 0.00005 D14 3.14138 0.00000 -0.00001 0.00010 0.00009 3.14148 D15 -3.14149 0.00000 0.00001 -0.00007 -0.00006 -3.14155 D16 -0.00019 0.00000 -0.00001 0.00008 0.00006 -0.00012 D17 -0.00008 0.00000 0.00000 0.00004 0.00004 -0.00004 D18 -3.14157 0.00000 0.00000 -0.00001 0.00000 -3.14158 D19 3.14151 0.00000 0.00000 0.00004 0.00004 3.14155 D20 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D21 -0.00018 0.00000 -0.00001 0.00010 0.00008 -0.00010 D22 -3.14148 0.00000 0.00001 -0.00004 -0.00004 -3.14152 D23 3.14142 0.00000 -0.00001 0.00009 0.00008 3.14150 D24 0.00012 0.00000 0.00001 -0.00005 -0.00004 0.00008 Item Value Threshold Converged? Maximum Force 0.000896 0.000015 NO RMS Force 0.000263 0.000010 NO Maximum Displacement 0.002680 0.000060 NO RMS Displacement 0.000695 0.000040 NO Predicted change in Energy=-4.019625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.276269 0.040988 -0.001755 2 1 0 1.256252 0.237167 -0.001083 3 1 0 2.692674 2.332243 -0.001888 4 1 0 1.256504 4.427399 -0.003758 5 1 0 -1.276090 4.623813 -0.004748 6 1 0 -2.372468 2.332484 -0.003564 7 5 0 -0.678645 3.588955 -0.003868 8 5 0 1.497739 2.332269 -0.002341 9 5 0 -0.678783 1.075819 -0.002245 10 7 0 0.751564 3.552967 -0.003392 11 7 0 -1.362716 2.332403 -0.003240 12 7 0 0.751453 1.111681 -0.001865 --------------------------------------------------------------------- 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 3.597929 2.108974 1.194935 2.108973 3.597959 9 B 1.194933 2.108957 3.597961 3.870198 3.597922 10 N 4.055380 3.353989 2.293049 1.009750 2.293054 11 N 2.293046 3.353954 4.055389 3.354001 2.293047 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 3.870207 2.513147 0.000000 9 B 2.108975 2.513136 2.513149 0.000000 10 N 3.353976 1.430662 1.430693 2.860447 0.000000 11 N 1.009752 1.430690 2.860455 1.430653 2.441302 12 N 3.353989 2.860432 1.430657 1.430686 2.441287 11 12 11 N 0.000000 12 N 2.441285 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 -2.130054 -1.569598 0.000021 2 1 0 0.269021 -2.404219 0.000022 3 1 0 2.424346 -1.059889 0.000102 4 1 0 1.947607 1.435104 0.000021 5 1 0 -0.294285 2.629479 -0.000047 6 1 0 -2.216642 0.969125 0.000019 7 5 0 -0.161360 1.441959 -0.000015 8 5 0 1.329462 -0.581245 0.000024 9 5 0 -1.168099 -0.860721 0.000004 10 7 0 1.134696 0.836128 -0.000012 11 7 0 -1.291459 0.564604 0.000026 12 7 0 0.156762 -1.400728 -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 197.7427402328 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922733 0.000000 0.000000 0.385439 Ang= 45.34 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) = -242.684599613 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 -0.000179644 0.000000104 8 5 -0.000199591 0.000016524 -0.000002317 9 5 0.000106491 0.000168797 -0.000001304 10 7 0.000015177 0.000000914 0.000002071 11 7 -0.000015466 0.000021744 -0.000002453 12 7 -0.000000299 -0.000025577 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=-1.03209033D-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 2.70356 -0.00007 -0.00008 -0.00008 -0.00016 2.70340 R8 2.70361 -0.00008 -0.00009 -0.00010 -0.00019 2.70342 R9 2.70362 -0.00008 -0.00009 -0.00009 -0.00018 2.70343 R10 2.70355 -0.00006 -0.00008 -0.00006 -0.00014 2.70341 R11 2.70354 -0.00006 -0.00009 -0.00006 -0.00014 2.70340 R12 2.70360 -0.00007 -0.00009 -0.00008 -0.00017 2.70344 A1 2.11953 -0.00001 0.00000 -0.00006 -0.00006 2.11947 A2 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A3 2.04418 0.00002 -0.00001 0.00012 0.00011 2.04428 A4 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11944 A5 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11948 A6 2.04416 0.00002 -0.00001 0.00013 0.00011 2.04427 A7 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11947 A8 2.11948 -0.00001 0.00001 -0.00006 -0.00005 2.11943 A9 2.04417 0.00002 -0.00001 0.00013 0.00012 2.04429 A10 2.06931 0.00001 -0.00001 0.00004 0.00003 2.06934 A11 2.06926 0.00001 0.00000 0.00008 0.00007 2.06933 A12 2.14462 -0.00002 0.00001 -0.00011 -0.00010 2.14452 A13 2.06925 0.00002 0.00000 0.00009 0.00008 2.06933 A14 2.06932 0.00001 -0.00001 0.00004 0.00003 2.06935 A15 2.14462 -0.00002 0.00001 -0.00012 -0.00011 2.14450 A16 2.06931 0.00001 -0.00001 0.00006 0.00005 2.06936 A17 2.06924 0.00002 0.00000 0.00009 0.00008 2.06932 A18 2.14464 -0.00003 0.00001 -0.00014 -0.00013 2.14451 D1 0.00007 0.00000 -0.00001 -0.00002 -0.00003 0.00004 D2 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D3 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00002 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -3.14152 0.00000 -0.00001 -0.00002 -0.00003 -3.14155 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D12 0.00008 0.00000 -0.00001 -0.00004 -0.00004 0.00004 D13 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D14 3.14148 0.00000 0.00001 0.00005 0.00006 3.14153 D15 -3.14155 0.00000 -0.00001 -0.00002 -0.00002 -3.14157 D16 -0.00012 0.00000 0.00001 0.00006 0.00007 -0.00006 D17 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 D18 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D19 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 -0.00010 0.00000 0.00001 0.00004 0.00005 -0.00004 D22 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D23 3.14150 0.00000 0.00001 0.00004 0.00005 3.14155 D24 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.000085 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000249 0.000060 NO RMS Displacement 0.000077 0.000040 NO Predicted change in Energy=-9.317219D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.276299 0.040960 -0.001760 2 1 0 1.256223 0.237240 -0.001075 3 1 0 2.692714 2.332239 -0.001919 4 1 0 1.256441 4.427326 -0.003764 5 1 0 -1.276103 4.623853 -0.004731 6 1 0 -2.372376 2.332476 -0.003586 7 5 0 -0.678582 3.588840 -0.003859 8 5 0 1.497607 2.332273 -0.002343 9 5 0 -0.678714 1.075936 -0.002242 10 7 0 0.751545 3.552927 -0.003380 11 7 0 -1.362678 2.332417 -0.003258 12 7 0 0.751436 1.111702 -0.001830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540117 0.000000 3 H 4.582906 2.540183 0.000000 4 H 5.065075 4.190087 2.540132 0.000000 5 H 4.582894 5.065083 4.582905 2.540158 0.000000 6 H 2.540164 4.190078 5.065091 4.190072 2.540123 7 B 3.597878 3.869975 3.597872 2.108879 1.195109 8 B 3.597870 2.108894 1.195108 2.108888 3.597890 9 B 1.195108 2.108884 3.597892 3.869966 3.597860 10 N 4.055375 3.353876 2.293080 1.009700 2.293086 11 N 2.293085 3.353866 4.055393 3.353867 2.293071 12 N 2.293076 1.009700 2.293093 3.353863 4.055383 6 7 8 9 10 6 H 0.000000 7 B 2.108884 0.000000 8 B 3.869983 2.512919 0.000000 9 B 2.108884 2.512905 2.512917 0.000000 10 N 3.353861 1.430578 1.430596 2.860267 0.000000 11 N 1.009698 1.430590 2.860285 1.430578 2.441226 12 N 3.353878 2.860275 1.430582 1.430597 2.441226 11 12 11 N 0.000000 12 N 2.441235 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 -0.593228 -2.578576 0.000012 2 1 0 1.770495 -1.648518 0.000012 3 1 0 2.529735 0.775546 0.000051 4 1 0 0.542392 2.357551 0.000009 5 1 0 -1.936503 1.803037 -0.000021 6 1 0 -2.312903 -0.709043 0.000006 7 5 0 -1.061821 0.988656 -0.000004 8 5 0 1.387121 0.425236 0.000010 9 5 0 -0.325296 -1.413889 0.000002 10 7 0 0.316005 1.373558 -0.000006 11 7 0 -1.347546 -0.413110 0.000011 12 7 0 1.031539 -0.960450 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689140 5.2688697 2.6344459 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 197.7510512626 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937712 0.000000 0.000000 -0.347413 Ang= -40.66 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) = -242.684599480 A.U. after 6 cycles NFock= 6 Conv=0.27D-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 -0.000005563 -0.000006763 -0.000000028 2 1 0.000005067 -0.000005761 -0.000000867 3 1 0.000008426 -0.000001531 -0.000000547 4 1 0.000004547 0.000006936 -0.000000308 5 1 -0.000002678 0.000007913 0.000000443 6 1 -0.000009261 -0.000001601 0.000000355 7 5 0.000013311 -0.000019524 -0.000000814 8 5 -0.000032737 0.000007009 -0.000000428 9 5 0.000024511 0.000026870 -0.000000581 10 7 0.000007377 0.000005184 0.000001035 11 7 -0.000001964 0.000000281 -0.000000913 12 7 -0.000011037 -0.000019012 0.000002651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032737 RMS 0.000010564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015090 RMS 0.000005583 Search for a local minimum. Step number 6 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 6 DE= 1.33D-07 DEPred=-9.32D-08 R=-1.43D+00 Trust test=-1.43D+00 RLast= 8.13D-04 DXMaxT set to 2.74D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.02280 0.02285 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02288 0.02289 0.15900 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.19280 0.21992 0.22025 0.25421 0.33712 Eigenvalues --- 0.33719 0.33722 0.33727 0.42276 0.42307 Eigenvalues --- 0.43831 0.46442 0.46466 0.46660 0.49608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.24355 -0.26920 0.02565 Iteration 1 RMS(Cart)= 0.00002418 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 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R2 1.90806 0.00001 0.00002 -0.00001 0.00001 1.90807 R3 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R4 1.90806 0.00001 0.00002 -0.00001 0.00001 1.90807 R5 2.25843 0.00001 0.00005 -0.00001 0.00004 2.25847 R6 1.90805 0.00001 0.00002 -0.00001 0.00002 1.90807 R7 2.70340 0.00000 -0.00002 0.00001 -0.00001 2.70339 R8 2.70342 0.00000 -0.00003 0.00002 0.00000 2.70342 R9 2.70343 0.00000 -0.00002 0.00001 -0.00002 2.70342 R10 2.70341 0.00000 -0.00002 0.00002 0.00001 2.70341 R11 2.70340 0.00000 -0.00001 0.00000 -0.00001 2.70339 R12 2.70344 -0.00002 -0.00002 -0.00003 -0.00005 2.70339 A1 2.11947 0.00000 -0.00001 -0.00001 -0.00002 2.11945 A2 2.11943 0.00000 -0.00001 0.00000 -0.00001 2.11942 A3 2.04428 0.00001 0.00003 0.00000 0.00003 2.04432 A4 2.11944 -0.00001 -0.00001 -0.00002 -0.00003 2.11940 A5 2.11948 -0.00001 -0.00002 -0.00003 -0.00004 2.11943 A6 2.04427 0.00001 0.00003 0.00005 0.00008 2.04435 A7 2.11947 -0.00001 -0.00002 -0.00001 -0.00003 2.11944 A8 2.11943 0.00000 -0.00002 -0.00001 -0.00002 2.11941 A9 2.04429 0.00001 0.00003 0.00002 0.00005 2.04434 A10 2.06934 0.00001 0.00001 0.00002 0.00003 2.06937 A11 2.06933 0.00001 0.00002 0.00002 0.00003 2.06936 A12 2.14452 -0.00001 -0.00003 -0.00003 -0.00006 2.14446 A13 2.06933 0.00000 0.00002 0.00001 0.00003 2.06937 A14 2.06935 0.00000 0.00001 -0.00001 0.00000 2.06934 A15 2.14450 -0.00001 -0.00003 0.00000 -0.00003 2.14447 A16 2.06936 0.00000 0.00001 0.00000 0.00002 2.06938 A17 2.06932 0.00001 0.00002 0.00003 0.00005 2.06937 A18 2.14451 -0.00001 -0.00003 -0.00004 -0.00007 2.14443 D1 0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00001 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14157 0.00000 0.00000 0.00001 0.00002 3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 D13 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D14 3.14153 0.00000 0.00001 0.00002 0.00004 3.14157 D15 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14158 D16 -0.00006 0.00000 0.00001 0.00001 0.00003 -0.00003 D17 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D19 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00004 0.00000 0.00001 0.00002 0.00003 -0.00002 D22 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D23 3.14155 0.00000 0.00001 0.00002 0.00003 3.14158 D24 0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000088 0.000060 NO RMS Displacement 0.000024 0.000040 YES Predicted change in Energy=-3.675047D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.276301 0.040967 -0.001763 2 1 0 1.256242 0.237215 -0.001073 3 1 0 2.692691 2.332234 -0.001937 4 1 0 1.256456 4.427352 -0.003766 5 1 0 -1.276101 4.623865 -0.004723 6 1 0 -2.372383 2.332455 -0.003593 7 5 0 -0.678568 3.588833 -0.003860 8 5 0 1.497560 2.332274 -0.002340 9 5 0 -0.678692 1.075955 -0.002241 10 7 0 0.751552 3.552950 -0.003374 11 7 0 -1.362677 2.332419 -0.003266 12 7 0 0.751435 1.111671 -0.001811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540136 0.000000 3 H 4.582882 2.540175 0.000000 4 H 5.065100 4.190137 2.540137 0.000000 5 H 4.582900 5.065123 4.582891 2.540170 0.000000 6 H 2.540141 4.190102 5.065074 4.190115 2.540157 7 B 3.597867 3.869992 3.597837 2.108893 1.195131 8 B 3.597833 2.108911 1.195131 2.108906 3.597860 9 B 1.195132 2.108899 3.597840 3.869968 3.597856 10 N 4.055394 3.353925 2.293070 1.009706 2.293085 11 N 2.293080 3.353896 4.055368 3.353893 2.293082 12 N 2.293060 1.009705 2.293087 3.353921 4.055419 6 7 8 9 10 6 H 0.000000 7 B 2.108908 0.000000 8 B 3.869944 2.512863 0.000000 9 B 2.108882 2.512878 2.512849 0.000000 10 N 3.353890 1.430570 1.430587 2.860262 0.000000 11 N 1.009707 1.430587 2.860237 1.430573 2.441241 12 N 3.353887 2.860288 1.430585 1.430573 2.441279 11 12 11 N 0.000000 12 N 2.441249 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 2.114483 -1.590570 0.000006 2 1 0 2.226071 0.947114 0.000003 3 1 0 0.320227 2.626473 0.000022 4 1 0 -1.933262 1.454261 0.000004 5 1 0 -2.434729 -1.035919 -0.000007 6 1 0 -0.292781 -2.401369 0.000004 7 5 0 -1.335008 -0.567996 -0.000003 8 5 0 0.175596 1.440126 0.000005 9 5 0 1.159398 -0.872134 0.000001 10 7 0 -1.126368 0.847278 -0.000003 11 7 0 -0.170588 -1.399084 0.000005 12 7 0 1.296965 0.551809 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689858 5.2688352 2.6344552 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 197.7512376718 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.838648 0.000000 0.000000 -0.544673 Ang= -66.00 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) = -242.684599433 A.U. after 5 cycles NFock= 5 Conv=0.39D-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 -0.000001101 0.000001331 -0.000000036 2 1 0.000000347 -0.000000866 -0.000000308 3 1 -0.000000578 -0.000001112 -0.000000142 4 1 0.000001139 0.000000084 -0.000000114 5 1 0.000001269 -0.000000703 0.000000030 6 1 -0.000000369 0.000000167 0.000000124 7 5 -0.000006832 -0.000004317 0.000000041 8 5 -0.000004632 0.000001757 -0.000000472 9 5 0.000004069 -0.000006747 -0.000000231 10 7 0.000005297 -0.000005257 0.000000414 11 7 -0.000009669 0.000004656 -0.000000450 12 7 0.000011062 0.000011006 0.000001145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011062 RMS 0.000004005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008718 RMS 0.000002587 Search for a local minimum. Step number 7 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 6 7 DE= 4.70D-08 DEPred=-3.68D-09 R=-1.28D+01 Trust test=-1.28D+01 RLast= 2.18D-04 DXMaxT set to 1.37D-01 ITU= -1 -1 1 1 1 1 0 Eigenvalues --- 0.02238 0.02285 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.13591 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16170 Eigenvalues --- 0.17958 0.21995 0.23647 0.25419 0.33712 Eigenvalues --- 0.33719 0.33721 0.33733 0.42042 0.42918 Eigenvalues --- 0.45242 0.46448 0.46595 0.48182 0.53766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.72595 0.37075 -0.10786 0.01115 Iteration 1 RMS(Cart)= 0.00000812 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 2.25847 0.00000 0.00001 0.00000 0.00000 2.25847 R2 1.90807 0.00000 0.00001 -0.00001 0.00000 1.90807 R3 2.25847 0.00000 0.00001 0.00000 0.00000 2.25847 R4 1.90807 0.00000 0.00001 -0.00001 0.00000 1.90807 R5 2.25847 0.00000 0.00001 -0.00001 0.00000 2.25847 R6 1.90807 0.00000 0.00001 0.00000 0.00000 1.90807 R7 2.70339 0.00001 0.00000 0.00001 0.00001 2.70340 R8 2.70342 0.00000 -0.00001 0.00001 0.00000 2.70342 R9 2.70342 -0.00001 0.00000 -0.00001 -0.00001 2.70341 R10 2.70341 -0.00001 -0.00001 -0.00001 -0.00001 2.70340 R11 2.70339 0.00001 0.00000 0.00001 0.00001 2.70340 R12 2.70339 0.00001 0.00001 0.00000 0.00001 2.70340 A1 2.11945 0.00000 0.00000 -0.00001 -0.00001 2.11944 A2 2.11942 0.00000 0.00000 0.00001 0.00000 2.11942 A3 2.04432 0.00000 0.00000 0.00001 0.00001 2.04433 A4 2.11940 0.00000 0.00000 0.00001 0.00001 2.11941 A5 2.11943 0.00000 0.00001 -0.00002 -0.00001 2.11942 A6 2.04435 0.00000 -0.00001 0.00001 0.00000 2.04435 A7 2.11944 0.00000 0.00000 -0.00002 -0.00002 2.11942 A8 2.11941 0.00000 0.00000 0.00001 0.00001 2.11941 A9 2.04434 0.00000 0.00000 0.00001 0.00001 2.04435 A10 2.06937 0.00000 0.00000 0.00001 0.00001 2.06937 A11 2.06936 0.00000 0.00000 0.00000 -0.00001 2.06936 A12 2.14446 0.00000 0.00001 -0.00001 0.00000 2.14445 A13 2.06937 0.00000 0.00000 0.00001 0.00001 2.06937 A14 2.06934 0.00000 0.00001 0.00001 0.00001 2.06936 A15 2.14447 -0.00001 0.00000 -0.00002 -0.00002 2.14446 A16 2.06938 0.00000 0.00000 0.00000 0.00000 2.06938 A17 2.06937 0.00000 -0.00001 0.00000 0.00000 2.06937 A18 2.14443 0.00000 0.00001 -0.00001 0.00000 2.14443 D1 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14158 0.00000 0.00001 -0.00001 -0.00001 -3.14158 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14157 0.00000 -0.00001 0.00002 0.00001 3.14158 D15 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D16 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 D17 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D18 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14158 0.00000 0.00000 0.00001 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D23 3.14158 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 0.000009 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-4.830915D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.1951 -DE/DX = 0.0 ! ! R2 R(2,12) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,8) 1.1951 -DE/DX = 0.0 ! ! R4 R(4,10) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.1951 -DE/DX = 0.0 ! ! R6 R(6,11) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(5,7,10) 121.4355 -DE/DX = 0.0 ! ! A2 A(5,7,11) 121.4338 -DE/DX = 0.0 ! ! A3 A(10,7,11) 117.1306 -DE/DX = 0.0 ! ! A4 A(3,8,10) 121.4329 -DE/DX = 0.0 ! ! A5 A(3,8,12) 121.4345 -DE/DX = 0.0 ! ! A6 A(10,8,12) 117.1326 -DE/DX = 0.0 ! ! A7 A(1,9,11) 121.4349 -DE/DX = 0.0 ! ! A8 A(1,9,12) 121.433 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1321 -DE/DX = 0.0 ! ! A10 A(4,10,7) 118.566 -DE/DX = 0.0 ! ! A11 A(4,10,8) 118.5658 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8682 -DE/DX = 0.0 ! ! A13 A(6,11,7) 118.5659 -DE/DX = 0.0 ! ! A14 A(6,11,9) 118.5647 -DE/DX = 0.0 ! ! A15 A(7,11,9) 122.8694 -DE/DX = 0.0 ! ! A16 A(2,12,8) 118.5665 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5664 -DE/DX = 0.0 ! ! A18 A(8,12,9) 122.867 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0006 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 179.9999 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) -179.9993 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,11,6) 0.0002 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) 179.9996 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) -180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) -0.0005 -DE/DX = 0.0 ! ! D9 D(3,8,10,4) 0.0002 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) -179.9991 -DE/DX = 0.0 ! ! D11 D(12,8,10,4) -179.9998 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.001 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.0005 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 179.9986 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) -179.9995 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) -0.0015 -DE/DX = 0.0 ! ! D17 D(1,9,11,6) -0.0005 -DE/DX = 0.0 ! ! D18 D(1,9,11,7) 180.0001 -DE/DX = 0.0 ! ! D19 D(12,9,11,6) 179.9995 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0001 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) -0.0009 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) -179.999 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) 179.999 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.276301 0.040967 -0.001763 2 1 0 1.256242 0.237215 -0.001073 3 1 0 2.692691 2.332234 -0.001937 4 1 0 1.256456 4.427352 -0.003766 5 1 0 -1.276101 4.623865 -0.004723 6 1 0 -2.372383 2.332455 -0.003593 7 5 0 -0.678568 3.588833 -0.003860 8 5 0 1.497560 2.332274 -0.002340 9 5 0 -0.678692 1.075955 -0.002241 10 7 0 0.751552 3.552950 -0.003374 11 7 0 -1.362677 2.332419 -0.003266 12 7 0 0.751435 1.111671 -0.001811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540136 0.000000 3 H 4.582882 2.540175 0.000000 4 H 5.065100 4.190137 2.540137 0.000000 5 H 4.582900 5.065123 4.582891 2.540170 0.000000 6 H 2.540141 4.190102 5.065074 4.190115 2.540157 7 B 3.597867 3.869992 3.597837 2.108893 1.195131 8 B 3.597833 2.108911 1.195131 2.108906 3.597860 9 B 1.195132 2.108899 3.597840 3.869968 3.597856 10 N 4.055394 3.353925 2.293070 1.009706 2.293085 11 N 2.293080 3.353896 4.055368 3.353893 2.293082 12 N 2.293060 1.009705 2.293087 3.353921 4.055419 6 7 8 9 10 6 H 0.000000 7 B 2.108908 0.000000 8 B 3.869944 2.512863 0.000000 9 B 2.108882 2.512878 2.512849 0.000000 10 N 3.353890 1.430570 1.430587 2.860262 0.000000 11 N 1.009707 1.430587 2.860237 1.430573 2.441241 12 N 3.353887 2.860288 1.430585 1.430573 2.441279 11 12 11 N 0.000000 12 N 2.441249 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 2.114483 -1.590570 0.000006 2 1 0 2.226071 0.947114 0.000003 3 1 0 0.320227 2.626473 0.000022 4 1 0 -1.933262 1.454261 0.000004 5 1 0 -2.434729 -1.035919 -0.000007 6 1 0 -0.292781 -2.401369 0.000004 7 5 0 -1.335008 -0.567996 -0.000003 8 5 0 0.175596 1.440126 0.000005 9 5 0 1.159398 -0.872134 0.000001 10 7 0 -1.126368 0.847278 -0.000003 11 7 0 -0.170588 -1.399084 0.000005 12 7 0 1.296965 0.551809 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689858 5.2688352 2.6344552 ********************************************************************** 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 -0.88857 -0.83517 -0.83516 -0.55138 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28691 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45505 0.45506 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79017 0.79017 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12894 1.20964 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30852 1.31024 1.42171 Alpha virt. eigenvalues -- 1.42172 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80269 1.80271 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98904 2.14875 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33075 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35663 2.37698 2.37699 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49610 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11334 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44211 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16630 4.31307 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779633 -0.003445 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003445 0.455249 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779633 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455250 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779631 -0.003445 6 H -0.003446 -0.000107 0.000008 -0.000107 -0.003445 0.455254 7 B 0.002909 0.000833 0.002909 -0.030046 0.383122 -0.030046 8 B 0.002909 -0.030045 0.383120 -0.030043 0.002909 0.000833 9 B 0.383121 -0.030045 0.002909 0.000833 0.002909 -0.030046 10 N -0.000062 0.002241 -0.037331 0.356214 -0.037328 0.002242 11 N -0.037329 0.002242 -0.000062 0.002242 -0.037328 0.356215 12 N -0.037332 0.356215 -0.037329 0.002241 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002909 0.002909 0.383121 -0.000062 -0.037329 -0.037332 2 H 0.000833 -0.030045 -0.030045 0.002241 0.002242 0.356215 3 H 0.002909 0.383120 0.002909 -0.037331 -0.000062 -0.037329 4 H -0.030046 -0.030043 0.000833 0.356214 0.002242 0.002241 5 H 0.383122 0.002909 0.002909 -0.037328 -0.037328 -0.000062 6 H -0.030046 0.000833 -0.030046 0.002242 0.356215 0.002242 7 B 3.477733 -0.009027 -0.009021 0.460197 0.460198 -0.017051 8 B -0.009027 3.477715 -0.009021 0.460186 -0.017051 0.460199 9 B -0.009021 -0.009021 3.477719 -0.017049 0.460198 0.460195 10 N 0.460197 0.460186 -0.017049 6.334875 -0.026626 -0.026617 11 N 0.460198 -0.017051 0.460198 -0.026626 6.334851 -0.026618 12 N -0.017051 0.460199 0.460195 -0.026617 -0.026618 6.334856 Mulliken charges: 1 1 H -0.086770 2 H 0.250408 3 H -0.086769 4 H 0.250407 5 H -0.086771 6 H 0.250405 7 B 0.307289 8 B 0.307316 9 B 0.307299 10 N -0.470942 11 N -0.470932 12 N -0.470940 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220518 8 B 0.220547 9 B 0.220529 10 N -0.220535 11 N -0.220526 12 N -0.220532 Electronic spatial extent (au): = 476.2361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2457 YY= -33.2459 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1260 YYY= -13.4546 ZZZ= 0.0000 XYY= -5.1258 XXY= 13.4551 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8730 YYYY= -303.8680 ZZZZ= -36.6050 XXXY= 0.0002 XXXZ= 0.0000 YYYX= -0.0005 YYYZ= -0.0002 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7542 YYZZ= -61.7530 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= -0.0001 N-N= 1.977512376718D+02 E-N=-9.595046703099D+02 KE= 2.403802983315D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\30-Jan- 2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine\\ ptf borazine opt\\0,1\H,-1.2763014999,0.0409665498,-0.0017633935\H,1.2 562420379,0.2372152438,-0.0010729924\H,2.6926909162,2.3322335002,-0.00 19369901\H,1.2564557074,4.4273515916,-0.0037663586\H,-1.2761009586,4.6 238654566,-0.0047225904\H,-2.3723830223,2.3324547977,-0.0035934494\B,- 0.6785682593,3.5888330592,-0.0038597894\B,1.4975604225,2.3322737142,-0 .0023401546\B,-0.6786916147,1.0759551989,-0.0022405996\N,0.7515520102, 3.5529498671,-0.0033739682\N,-1.3626765082,2.3324191395,-0.0032660995\ N,0.7514351289,1.1116712015,-0.0018106543\\Version=ES64L-G09RevD.01\St ate=1-A\HF=-242.6845994\RMSD=3.939e-09\RMSF=4.005e-06\Dipole=0.0000217 ,0.0000072,0.000009\Quadrupole=0.8860413,0.8861497,-1.7721911,0.000003 4,0.0008771,-0.0017177\PG=C01 [X(B3H6N3)]\\@ YOU ARE IN A MAZE OF TWISTY LITTLE PASSAGES. Job cpu time: 0 days 0 hours 8 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 30 18:51:30 2014.