Entering Link 1 = C:\G09W\l1.exe PID= 6760. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 25-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\syc10\Desktop\again\borazine optimization.chk ----------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- borazine optimization --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.54976 -0.75376 0.00045 H 1.94467 -0.75396 0.00132 H 3.19238 1.40639 0.00063 H 1.94524 3.56696 -0.00126 H -0.5499 3.56702 -0.00263 H -1.79699 1.40671 -0.00086 N 0.00022 2.61474 -0.00168 N 2.0927 1.40631 0. N 0. 0.19856 0. B 1.39504 2.61482 -0.0012 B -0.69738 1.40653 -0.00068 B 1.39516 0.19856 0. 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 -0.549759 -0.753761 0.000450 2 1 0 1.944668 -0.753957 0.001315 3 1 0 3.192378 1.406387 0.000634 4 1 0 1.945244 3.566959 -0.001258 5 1 0 -0.549903 3.567019 -0.002631 6 1 0 -1.796986 1.406715 -0.000862 7 7 0 0.000219 2.614738 -0.001678 8 7 0 2.092698 1.406307 0.000000 9 7 0 0.000000 0.198556 0.000000 10 5 0 1.395044 2.614816 -0.001199 11 5 0 -0.697382 1.406532 -0.000682 12 5 0 1.395160 0.198556 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 N 3.413102 3.889601 3.413209 2.165606 1.099761 8 N 3.412986 2.165330 1.099680 2.165678 3.413506 9 N 1.099610 2.165414 3.413229 3.889745 3.413055 10 B 3.889675 3.413316 2.165806 1.099680 2.165528 11 B 2.165331 3.412938 3.889760 3.413344 2.165516 12 B 2.165553 1.099655 2.165375 3.413024 3.889707 6 7 8 9 10 6 H 0.000000 7 N 2.165471 0.000000 8 N 3.889684 2.416356 0.000000 9 N 2.165365 2.416183 2.416205 0.000000 10 B 3.412999 1.394825 1.395427 2.790065 0.000000 11 B 1.099604 1.395138 2.790080 1.394829 2.416236 12 B 3.413128 2.789946 1.394712 1.395160 2.416260 11 12 11 B 0.000000 12 B 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 0.295934 2.476980 0.000011 2 1 0 -1.997045 1.494934 0.000166 3 1 0 -2.293277 -0.982184 0.000483 4 1 0 -0.296134 -2.477121 0.000300 5 1 0 1.997454 -1.494667 -0.000362 6 1 0 2.293125 0.982168 0.000408 7 7 0 1.116798 -0.835941 -0.000163 8 7 0 -1.282472 -0.549091 0.000162 9 7 0 0.165583 1.385123 0.000001 10 5 0 -0.165308 -1.385251 -0.000081 11 5 0 1.282286 0.549347 0.000275 12 5 0 -1.116862 0.835754 -0.000396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035910 5.5032328 2.7517061 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4996897819 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643812791 A.U. after 11 cycles Convg = 0.7456D-08 -V/T = 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31520 -14.31518 -14.31515 -6.72244 -6.72238 Alpha occ. eigenvalues -- -6.72235 -0.89037 -0.82753 -0.82750 -0.53976 Alpha occ. eigenvalues -- -0.52466 -0.52463 -0.43622 -0.43199 -0.43198 Alpha occ. eigenvalues -- -0.38972 -0.36795 -0.31465 -0.31458 -0.27703 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03658 0.03664 0.05600 0.09770 0.09774 Alpha virt. eigenvalues -- 0.13940 0.18921 0.21994 0.21997 0.25082 Alpha virt. eigenvalues -- 0.29744 0.29747 0.31245 0.36644 0.36647 Alpha virt. eigenvalues -- 0.42462 0.42464 0.42993 0.47721 0.48273 Alpha virt. eigenvalues -- 0.48274 0.58168 0.58171 0.68620 0.71745 Alpha virt. eigenvalues -- 0.78010 0.78014 0.79155 0.79156 0.80877 Alpha virt. eigenvalues -- 0.80886 0.82745 0.89473 0.92628 0.92922 Alpha virt. eigenvalues -- 0.92927 1.02328 1.09151 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22399 1.23332 1.23338 1.29134 Alpha virt. eigenvalues -- 1.29137 1.30194 1.31427 1.31432 1.45584 Alpha virt. eigenvalues -- 1.45587 1.51665 1.69797 1.78304 1.78312 Alpha virt. eigenvalues -- 1.88296 1.88311 1.88338 1.88348 1.94704 Alpha virt. eigenvalues -- 1.94928 1.94934 2.01127 2.18252 2.18269 Alpha virt. eigenvalues -- 2.28915 2.28920 2.29462 2.34591 2.38504 Alpha virt. eigenvalues -- 2.38508 2.38851 2.40596 2.40600 2.49018 Alpha virt. eigenvalues -- 2.54049 2.54065 2.54242 2.55868 2.55870 Alpha virt. eigenvalues -- 2.72623 2.77337 2.77344 2.91694 2.93561 Alpha virt. eigenvalues -- 2.93584 3.16903 3.16906 3.17973 3.21033 Alpha virt. eigenvalues -- 3.50219 3.50231 3.61405 3.61417 3.64335 Alpha virt. eigenvalues -- 4.11380 4.19283 4.19290 4.26965 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470678 -0.005332 -0.000093 0.000014 -0.000093 -0.005337 2 H -0.005332 0.798187 -0.005339 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005339 0.470679 -0.005325 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005325 0.798093 -0.005335 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005335 0.470709 -0.005334 6 H -0.005337 -0.000221 0.000014 -0.000221 -0.005334 0.798136 7 N 0.002080 -0.000057 0.002076 -0.045315 0.342381 -0.045366 8 N 0.002078 -0.045349 0.342393 -0.045367 0.002079 -0.000056 9 N 0.342416 -0.045384 0.002080 -0.000056 0.002078 -0.045342 10 B 0.001016 0.004380 -0.029146 0.380282 -0.029175 0.004380 11 B -0.029182 0.004385 0.001016 0.004374 -0.029163 0.380287 12 B -0.029156 0.380292 -0.029182 0.004381 0.001015 0.004380 7 8 9 10 11 12 1 H 0.002080 0.002078 0.342416 0.001016 -0.029182 -0.029156 2 H -0.000057 -0.045349 -0.045384 0.004380 0.004385 0.380292 3 H 0.002076 0.342393 0.002080 -0.029146 0.001016 -0.029182 4 H -0.045315 -0.045367 -0.000056 0.380282 0.004374 0.004381 5 H 0.342381 0.002079 0.002078 -0.029175 -0.029163 0.001015 6 H -0.045366 -0.000056 -0.045342 0.004380 0.380287 0.004380 7 N 6.286837 -0.020945 -0.020950 0.479382 0.479088 -0.022877 8 N -0.020945 6.287007 -0.020930 0.478999 -0.022879 0.479407 9 N -0.020950 -0.020930 6.286823 -0.022881 0.479387 0.479082 10 B 0.479382 0.478999 -0.022881 3.484302 -0.011207 -0.011206 11 B 0.479088 -0.022879 0.479387 -0.011207 3.484380 -0.011210 12 B -0.022877 0.479407 0.479082 -0.011206 -0.011210 3.484342 Mulliken atomic charges: 1 1 H 0.250913 2 H -0.085356 3 H 0.250919 4 H -0.085305 5 H 0.250916 6 H -0.085319 7 N -0.436337 8 N -0.436437 9 N -0.436324 10 B 0.270873 11 B 0.270724 12 B 0.270731 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185420 8 N -0.185518 9 N -0.185410 10 B 0.185569 11 B 0.185405 12 B 0.185376 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.6926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0010 Z= -0.0007 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3451 YY= -32.3460 ZZ= -36.4062 XY= 0.0006 XZ= -0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3540 YY= 1.3531 ZZ= -2.7071 XY= 0.0006 XZ= -0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5508 YYY= 14.9093 ZZZ= -0.0002 XYY= 5.5559 XXY= -14.9128 XXZ= 0.0006 XZZ= 0.0006 YZZ= 0.0002 YYZ= -0.0016 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5833 YYYY= -278.5901 ZZZZ= -35.7186 XXXY= 0.0007 XXXZ= -0.0210 YYYX= 0.0053 YYYZ= 0.0033 ZZZX= -0.0018 ZZZY= 0.0001 XXYY= -92.8657 XXZZ= -58.7373 YYZZ= -58.7344 XXYZ= -0.0017 YYXZ= -0.0060 ZZXY= 0.0002 N-N= 2.014996897819D+02 E-N=-9.674877946949D+02 KE= 2.408025002463D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.031081337 0.053837213 -0.000022923 2 1 0.029333411 -0.050816649 0.000017907 3 1 -0.062200851 -0.000010348 -0.000042150 4 1 0.029319263 0.050790035 -0.000024227 5 1 0.031145482 -0.053878575 0.000062530 6 1 -0.058707155 0.000007311 0.000005885 7 7 -0.035527866 0.061237274 -0.000067223 8 7 0.070659755 0.000437296 -0.000007021 9 7 -0.035223027 -0.061300029 0.000002690 10 5 -0.002012101 -0.004156564 0.000029970 11 5 0.004537608 0.000124520 -0.000044816 12 5 -0.002405856 0.003728515 0.000089376 ------------------------------------------------------------------- Cartesian Forces: Max 0.070659755 RMS 0.032059045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062232993 RMS 0.023186934 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-6.91847907D-02 EMin= 2.28422329D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.04846133 RMS(Int)= 0.00021394 Iteration 2 RMS(Cart)= 0.00021823 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.06217 0.00000 -0.11197 -0.11197 1.96599 R2 2.07805 0.05868 0.00000 0.10570 0.10570 2.18375 R3 2.07809 -0.06220 0.00000 -0.11206 -0.11206 1.96603 R4 2.07809 0.05865 0.00000 0.10565 0.10565 2.18375 R5 2.07825 -0.06223 0.00000 -0.11214 -0.11214 1.96610 R6 2.07795 0.05871 0.00000 0.10574 0.10574 2.18369 R7 2.63584 0.03143 0.00000 0.04307 0.04307 2.67891 R8 2.63643 0.03129 0.00000 0.04293 0.04293 2.67936 R9 2.63697 0.03106 0.00000 0.04264 0.04264 2.67962 R10 2.63562 0.03153 0.00000 0.04321 0.04321 2.67883 R11 2.63584 0.03144 0.00000 0.04311 0.04311 2.67895 R12 2.63647 0.03127 0.00000 0.04291 0.04291 2.67938 A1 2.09459 -0.00580 0.00000 -0.01470 -0.01470 2.07989 A2 2.09411 -0.00577 0.00000 -0.01458 -0.01458 2.07954 A3 2.09448 0.01157 0.00000 0.02928 0.02928 2.12376 A4 2.09427 -0.00579 0.00000 -0.01465 -0.01465 2.07962 A5 2.09462 -0.00581 0.00000 -0.01469 -0.01469 2.07992 A6 2.09429 0.01160 0.00000 0.02934 0.02934 2.12364 A7 2.09447 -0.00578 0.00000 -0.01464 -0.01464 2.07983 A8 2.09435 -0.00578 0.00000 -0.01465 -0.01465 2.07970 A9 2.09437 0.01156 0.00000 0.02929 0.02929 2.12366 A10 2.09483 0.00575 0.00000 0.01454 0.01454 2.10937 A11 2.09407 0.00580 0.00000 0.01471 0.01471 2.10878 A12 2.09429 -0.01154 0.00000 -0.02925 -0.02925 2.06504 A13 2.09426 0.00579 0.00000 0.01466 0.01466 2.10891 A14 2.09453 0.00579 0.00000 0.01465 0.01465 2.10918 A15 2.09440 -0.01158 0.00000 -0.02930 -0.02930 2.06509 A16 2.09458 0.00579 0.00000 0.01463 0.01463 2.10921 A17 2.09406 0.00582 0.00000 0.01473 0.01473 2.10878 A18 2.09455 -0.01160 0.00000 -0.02936 -0.02936 2.06519 D1 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D2 -3.14158 0.00000 0.00000 0.00003 0.00002 -3.14156 D3 -3.14083 -0.00002 0.00000 -0.00015 -0.00015 -3.14098 D4 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 D5 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D6 3.14116 0.00001 0.00000 0.00008 0.00008 3.14123 D7 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14138 D8 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00054 D9 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00023 D10 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D11 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D12 0.00060 -0.00002 0.00000 -0.00014 -0.00015 0.00045 D13 0.00072 -0.00002 0.00000 -0.00017 -0.00017 0.00055 D14 3.14093 0.00003 0.00000 0.00019 0.00019 3.14112 D15 -3.14120 -0.00002 0.00000 -0.00012 -0.00012 -3.14132 D16 -0.00099 0.00003 0.00000 0.00024 0.00024 -0.00075 D17 -0.00010 0.00001 0.00000 0.00007 0.00008 -0.00002 D18 -3.14124 -0.00001 0.00000 -0.00005 -0.00005 -3.14129 D19 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D20 0.00026 -0.00001 0.00000 -0.00005 -0.00004 0.00022 D21 -0.00091 0.00003 0.00000 0.00021 0.00021 -0.00070 D22 -3.14112 -0.00002 0.00000 -0.00015 -0.00015 -3.14127 D23 3.14078 0.00002 0.00000 0.00020 0.00021 3.14098 D24 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 Item Value Threshold Converged? Maximum Force 0.062233 0.000450 NO RMS Force 0.023187 0.000300 NO Maximum Displacement 0.171118 0.001800 NO RMS Displacement 0.048535 0.001200 NO Predicted change in Energy=-3.522280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.525432 -0.711662 0.000416 2 1 0 1.989954 -0.832357 0.001369 3 1 0 3.143646 1.406494 0.000522 4 1 0 1.990484 3.645296 -0.001322 5 1 0 -0.525443 3.524852 -0.002544 6 1 0 -1.887538 1.406762 -0.000941 7 7 0 -0.005085 2.623911 -0.001655 8 7 0 2.103265 1.406406 -0.000001 9 7 0 -0.005295 0.189336 0.000017 10 5 0 1.412381 2.644704 -0.001172 11 5 0 -0.731977 1.406560 -0.000742 12 5 0 1.412420 0.168564 0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518280 0.000000 3 H 4.236593 2.518622 0.000000 4 H 5.031195 4.477654 2.518337 0.000000 5 H 4.236516 5.031153 4.236704 2.518808 0.000000 6 H 2.518542 4.477566 5.031184 4.477732 2.518256 7 N 3.375917 3.990735 3.375887 2.241768 1.040418 8 N 3.375835 2.241629 1.040381 2.241729 3.376081 9 N 1.040356 2.241623 3.375989 3.990839 3.375830 10 B 3.875606 3.524705 2.128484 1.155590 2.128339 11 B 2.128269 3.524437 3.875623 3.524731 2.128338 12 B 2.128396 1.155590 2.128289 3.524462 3.875564 6 7 8 9 10 6 H 0.000000 7 N 2.241669 0.000000 8 N 3.990803 2.434637 0.000000 9 N 2.241643 2.434575 2.434602 0.000000 10 B 3.524481 1.417619 1.417993 2.835249 0.000000 11 B 1.155561 1.417856 2.835242 1.417639 2.476141 12 B 3.524608 2.835146 1.417575 1.417868 2.476141 11 12 11 B 0.000000 12 B 2.476101 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 1.357537 2.034668 -0.000018 2 1 0 -1.144771 2.317853 0.000127 3 1 0 -2.440897 0.158335 0.000353 4 1 0 -1.434999 -2.150385 0.000254 5 1 0 1.083449 -2.192972 -0.000310 6 1 0 2.579728 -0.167445 0.000356 7 7 0 0.622471 -1.260251 -0.000140 8 7 0 -1.402690 0.091111 0.000133 9 7 0 0.780195 1.169210 -0.000001 10 5 0 -0.793371 -1.189292 -0.000057 11 5 0 1.426601 -0.092480 0.000218 12 5 0 -0.633206 1.281663 -0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3537550 5.3536394 2.6768487 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.1096801520 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678828435 A.U. after 12 cycles Convg = 0.6946D-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 0.012752953 0.022094540 -0.000006658 2 1 0.010561794 -0.018279095 -0.000012433 3 1 -0.025529224 -0.000009493 -0.000016818 4 1 0.010540633 0.018284617 -0.000017453 5 1 0.012791575 -0.022119707 0.000029520 6 1 -0.021123723 -0.000000873 0.000005389 7 7 -0.013600758 0.023366754 -0.000023064 8 7 0.026949937 0.000213482 -0.000024731 9 7 -0.013405173 -0.023384830 -0.000009016 10 5 -0.000588254 -0.001396600 0.000028656 11 5 0.001468239 0.000074939 -0.000038083 12 5 -0.000817999 0.001156267 0.000084691 ------------------------------------------------------------------- Cartesian Forces: Max 0.026949937 RMS 0.012341360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025552034 RMS 0.008773996 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.50D-02 DEPred=-3.52D-02 R= 9.94D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22174 0.32670 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34813 0.42220 Eigenvalues --- 0.42237 0.46441 0.46461 0.46467 0.46941 RFO step: Lambda=-1.65302451D-04 EMin= 2.28422343D-02 Quartic linear search produced a step of 0.59664. Iteration 1 RMS(Cart)= 0.02877657 RMS(Int)= 0.00007181 Iteration 2 RMS(Cart)= 0.00007772 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96599 -0.02551 -0.06681 -0.00934 -0.07615 1.88984 R2 2.18375 0.02111 0.06307 -0.00523 0.05784 2.24158 R3 1.96603 -0.02553 -0.06686 -0.00936 -0.07622 1.88981 R4 2.18375 0.02111 0.06304 -0.00520 0.05783 2.24158 R5 1.96610 -0.02555 -0.06691 -0.00942 -0.07633 1.88978 R6 2.18369 0.02112 0.06309 -0.00522 0.05787 2.24156 R7 2.67891 0.01069 0.02570 -0.00401 0.02169 2.70060 R8 2.67936 0.01059 0.02561 -0.00415 0.02146 2.70082 R9 2.67962 0.01050 0.02544 -0.00419 0.02125 2.70087 R10 2.67883 0.01072 0.02578 -0.00402 0.02176 2.70059 R11 2.67895 0.01068 0.02572 -0.00404 0.02168 2.70063 R12 2.67938 0.01058 0.02560 -0.00416 0.02144 2.70082 A1 2.07989 -0.00229 -0.00877 -0.00055 -0.00932 2.07057 A2 2.07954 -0.00226 -0.00870 -0.00043 -0.00913 2.07041 A3 2.12376 0.00454 0.01747 0.00098 0.01845 2.14221 A4 2.07962 -0.00228 -0.00874 -0.00048 -0.00922 2.07040 A5 2.07992 -0.00229 -0.00877 -0.00057 -0.00934 2.07059 A6 2.12364 0.00457 0.01751 0.00105 0.01856 2.14220 A7 2.07983 -0.00228 -0.00874 -0.00056 -0.00929 2.07053 A8 2.07970 -0.00228 -0.00874 -0.00052 -0.00926 2.07044 A9 2.12366 0.00455 0.01748 0.00108 0.01856 2.14221 A10 2.10937 0.00225 0.00868 0.00038 0.00905 2.11842 A11 2.10878 0.00229 0.00878 0.00062 0.00940 2.11818 A12 2.06504 -0.00454 -0.01745 -0.00100 -0.01845 2.04659 A13 2.10891 0.00228 0.00875 0.00056 0.00931 2.11822 A14 2.10918 0.00227 0.00874 0.00047 0.00921 2.11839 A15 2.06509 -0.00456 -0.01748 -0.00103 -0.01851 2.04658 A16 2.10921 0.00227 0.00873 0.00046 0.00919 2.11840 A17 2.10878 0.00230 0.00879 0.00063 0.00942 2.11820 A18 2.06519 -0.00457 -0.01752 -0.00109 -0.01860 2.04659 D1 0.00043 -0.00001 -0.00007 -0.00035 -0.00041 0.00002 D2 -3.14156 0.00000 0.00001 0.00002 0.00003 -3.14153 D3 -3.14098 -0.00001 -0.00009 -0.00048 -0.00058 -3.14156 D4 0.00021 0.00000 -0.00001 -0.00011 -0.00013 0.00008 D5 -0.00003 0.00000 -0.00003 -0.00008 -0.00011 -0.00015 D6 3.14123 0.00001 0.00005 0.00025 0.00029 3.14153 D7 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D8 -0.00054 0.00001 0.00007 0.00039 0.00046 -0.00008 D9 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00009 D10 -3.14142 -0.00001 -0.00006 -0.00026 -0.00032 3.14145 D11 -3.14154 0.00000 -0.00001 -0.00006 -0.00008 3.14157 D12 0.00045 -0.00001 -0.00009 -0.00043 -0.00052 -0.00007 D13 0.00055 -0.00002 -0.00010 -0.00047 -0.00057 -0.00003 D14 3.14112 0.00002 0.00011 0.00050 0.00061 -3.14146 D15 -3.14132 -0.00001 -0.00007 -0.00030 -0.00037 3.14150 D16 -0.00075 0.00002 0.00014 0.00068 0.00082 0.00006 D17 -0.00002 0.00001 0.00004 0.00018 0.00022 0.00020 D18 -3.14129 -0.00001 -0.00003 -0.00016 -0.00018 -3.14147 D19 3.14148 0.00001 0.00005 0.00021 0.00026 -3.14144 D20 0.00022 0.00000 -0.00003 -0.00013 -0.00015 0.00007 D21 -0.00070 0.00002 0.00013 0.00062 0.00075 0.00005 D22 -3.14127 -0.00001 -0.00009 -0.00036 -0.00044 3.14148 D23 3.14098 0.00002 0.00012 0.00059 0.00071 -3.14149 D24 0.00041 -0.00001 -0.00009 -0.00039 -0.00047 -0.00006 Item Value Threshold Converged? Maximum Force 0.025552 0.000450 NO RMS Force 0.008774 0.000300 NO Maximum Displacement 0.093554 0.001800 NO RMS Displacement 0.028804 0.001200 NO Predicted change in Energy=-5.959280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.507000 -0.679708 0.000388 2 1 0 2.014775 -0.875220 0.001340 3 1 0 3.106692 1.406516 0.000219 4 1 0 2.015137 3.688154 -0.001498 5 1 0 -0.506868 3.492910 -0.002297 6 1 0 -1.937045 1.406763 -0.001212 7 7 0 -0.006821 2.626880 -0.001526 8 7 0 2.106648 1.406466 -0.000016 9 7 0 -0.006974 0.186372 0.000072 10 5 0 1.421870 2.660978 -0.001032 11 5 0 -0.750862 1.406614 -0.000946 12 5 0 1.421828 0.152142 0.000596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529342 0.000000 3 H 4.172661 2.529546 0.000000 4 H 5.043749 4.563375 2.529302 0.000000 5 H 4.172619 5.043734 4.172633 2.529552 0.000000 6 H 2.529505 4.563368 5.043737 4.563385 2.529311 7 N 3.344205 4.043706 3.344137 2.283554 1.000028 8 N 3.344140 2.283535 1.000045 2.283523 3.344207 9 N 1.000061 2.283517 3.344200 4.043688 3.344113 10 B 3.857554 3.585559 2.100548 1.186194 2.100510 11 B 2.100526 3.585459 3.857555 3.585551 2.100516 12 B 2.100560 1.186196 2.100529 3.585442 3.857539 6 7 8 9 10 6 H 0.000000 7 N 2.283517 0.000000 8 N 4.043692 2.440525 0.000000 9 N 2.283534 2.440508 2.440497 0.000000 10 B 3.585438 1.429098 1.429238 2.857494 0.000000 11 B 1.186183 1.429212 2.857510 1.429111 2.508823 12 B 3.585541 2.857511 1.429092 1.429212 2.508836 11 12 11 B 0.000000 12 B 2.508841 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 -0.290098 2.391551 -0.000085 2 1 0 -2.423678 1.033093 -0.000078 3 1 0 -1.926075 -1.447027 -0.000081 4 1 0 0.317140 -2.615510 0.000029 5 1 0 2.216187 -0.944508 -0.000077 6 1 0 2.106506 1.582424 0.000127 7 7 0 1.296200 -0.552489 -0.000028 8 7 0 -1.126577 -0.846284 0.000009 9 7 0 -0.169631 1.398772 -0.000004 10 5 0 0.174453 -1.437929 0.000024 11 5 0 1.158072 0.870033 0.000007 12 5 0 -1.332510 0.567893 0.000033 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2855104 5.2854305 2.6427352 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.1678211399 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684238421 A.U. after 12 cycles Convg = 0.4235D-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 -0.004413436 -0.007636743 0.000006692 2 1 0.002171215 -0.003750900 0.000007417 3 1 0.008834466 -0.000006039 0.000006064 4 1 0.002160988 0.003757135 -0.000001695 5 1 -0.004420742 0.007667612 -0.000003809 6 1 -0.004339854 -0.000003917 -0.000006271 7 7 0.004072771 -0.007135557 0.000008200 8 7 -0.008212052 0.000066198 0.000002066 9 7 0.004122865 0.007071698 -0.000000753 10 5 -0.001225653 -0.002250055 -0.000005593 11 5 0.002562274 0.000042558 0.000005664 12 5 -0.001312842 0.002178009 -0.000017983 ------------------------------------------------------------------- Cartesian Forces: Max 0.008834466 RMS 0.003771743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008850718 RMS 0.002357378 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.41D-03 DEPred=-5.96D-03 R= 9.08D-01 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4787D-01 Trust test= 9.08D-01 RLast= 1.83D-01 DXMaxT set to 5.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21826 0.22000 0.22000 0.29907 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42292 Eigenvalues --- 0.43424 0.46102 0.46442 0.46462 0.46467 RFO step: Lambda=-6.83586068D-04 EMin= 2.28422297D-02 Quartic linear search produced a step of -0.07955. Iteration 1 RMS(Cart)= 0.00723371 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88984 0.00882 0.00606 0.01406 0.02011 1.90996 R2 2.24158 0.00433 -0.00460 0.01992 0.01532 2.25690 R3 1.88981 0.00883 0.00606 0.01409 0.02016 1.90997 R4 2.24158 0.00433 -0.00460 0.01992 0.01532 2.25690 R5 1.88978 0.00885 0.00607 0.01413 0.02020 1.90998 R6 2.24156 0.00434 -0.00460 0.01994 0.01533 2.25689 R7 2.70060 0.00124 -0.00173 0.00543 0.00370 2.70430 R8 2.70082 0.00119 -0.00171 0.00532 0.00361 2.70443 R9 2.70087 0.00117 -0.00169 0.00526 0.00357 2.70443 R10 2.70059 0.00125 -0.00173 0.00545 0.00372 2.70432 R11 2.70063 0.00123 -0.00172 0.00542 0.00370 2.70433 R12 2.70082 0.00120 -0.00171 0.00532 0.00362 2.70444 A1 2.07057 -0.00014 0.00074 -0.00193 -0.00118 2.06939 A2 2.07041 -0.00013 0.00073 -0.00185 -0.00112 2.06928 A3 2.14221 0.00027 -0.00147 0.00378 0.00231 2.14451 A4 2.07040 -0.00013 0.00073 -0.00186 -0.00113 2.06927 A5 2.07059 -0.00014 0.00074 -0.00194 -0.00120 2.06939 A6 2.14220 0.00028 -0.00148 0.00381 0.00233 2.14453 A7 2.07053 -0.00014 0.00074 -0.00191 -0.00117 2.06936 A8 2.07044 -0.00013 0.00074 -0.00187 -0.00114 2.06930 A9 2.14221 0.00027 -0.00148 0.00378 0.00231 2.14452 A10 2.11842 0.00013 -0.00072 0.00181 0.00109 2.11951 A11 2.11818 0.00015 -0.00075 0.00197 0.00122 2.11940 A12 2.04659 -0.00027 0.00147 -0.00378 -0.00231 2.04428 A13 2.11822 0.00014 -0.00074 0.00193 0.00119 2.11941 A14 2.11839 0.00013 -0.00073 0.00185 0.00112 2.11950 A15 2.04658 -0.00027 0.00147 -0.00378 -0.00230 2.04427 A16 2.11840 0.00013 -0.00073 0.00185 0.00112 2.11952 A17 2.11820 0.00014 -0.00075 0.00196 0.00121 2.11941 A18 2.04659 -0.00028 0.00148 -0.00381 -0.00233 2.04426 D1 0.00002 0.00000 0.00003 -0.00007 -0.00003 -0.00001 D2 -3.14153 0.00000 0.00000 -0.00007 -0.00007 3.14159 D3 -3.14156 0.00000 0.00005 -0.00008 -0.00003 -3.14159 D4 0.00008 0.00000 0.00001 -0.00008 -0.00007 0.00002 D5 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00006 D6 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14158 D7 3.14143 0.00000 0.00000 0.00008 0.00008 3.14151 D8 -0.00008 0.00000 -0.00004 0.00011 0.00008 0.00000 D9 -0.00009 0.00000 -0.00001 0.00007 0.00006 -0.00004 D10 3.14145 0.00000 0.00003 0.00007 0.00009 3.14154 D11 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D12 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00003 D13 -0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00004 D14 -3.14146 0.00000 -0.00005 -0.00003 -0.00008 -3.14154 D15 3.14150 0.00000 0.00003 0.00001 0.00004 3.14154 D16 0.00006 0.00000 -0.00006 0.00004 -0.00003 0.00004 D17 0.00020 0.00000 -0.00002 -0.00009 -0.00010 0.00010 D18 -3.14147 0.00000 0.00001 -0.00011 -0.00010 -3.14157 D19 -3.14144 0.00000 -0.00002 -0.00004 -0.00006 -3.14151 D20 0.00007 0.00000 0.00001 -0.00007 -0.00006 0.00001 D21 0.00005 0.00000 -0.00006 0.00007 0.00001 0.00005 D22 3.14148 0.00000 0.00003 0.00004 0.00007 3.14156 D23 -3.14149 0.00000 -0.00006 0.00002 -0.00003 -3.14153 D24 -0.00006 0.00000 0.00004 0.00000 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.008851 0.000450 NO RMS Force 0.002357 0.000300 NO Maximum Displacement 0.021858 0.001800 NO RMS Displacement 0.007233 0.001200 NO Predicted change in Energy=-3.845140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.512796 -0.689717 0.000447 2 1 0 2.020295 -0.884723 0.001362 3 1 0 3.118259 1.406497 0.000249 4 1 0 2.020595 3.697675 -0.001526 5 1 0 -0.512637 3.502969 -0.002227 6 1 0 -1.948027 1.406746 -0.001278 7 7 0 -0.007278 2.627661 -0.001509 8 7 0 2.107549 1.406481 -0.000039 9 7 0 -0.007426 0.185569 0.000066 10 5 0 1.423331 2.663447 -0.001058 11 5 0 -0.753731 1.406629 -0.000966 12 5 0 1.423248 0.149631 0.000567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540586 0.000000 3 H 4.192693 2.540712 0.000000 4 H 5.066288 4.582398 2.540544 0.000000 5 H 4.192686 5.066320 4.192685 2.540704 0.000000 6 H 2.540678 4.582403 5.066286 4.582391 2.540569 7 N 3.355674 4.055601 3.355626 2.292857 1.010719 8 N 3.355630 2.292865 1.010711 2.292844 3.355688 9 N 1.010705 2.292854 3.355678 4.055583 3.355649 10 B 3.871988 3.598038 2.110144 1.194300 2.110159 11 B 2.110147 3.597988 3.871990 3.598023 2.110158 12 B 2.110159 1.194301 2.110160 3.597977 3.872019 6 7 8 9 10 6 H 0.000000 7 N 2.292846 0.000000 8 N 4.055575 2.442084 0.000000 9 N 2.292860 2.442093 2.442078 0.000000 10 B 3.597964 1.431056 1.431125 2.861283 0.000000 11 B 1.194296 1.431123 2.861280 1.431069 2.513799 12 B 3.598032 2.861301 1.431062 1.431126 2.513816 11 12 11 B 0.000000 12 B 2.513819 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 -1.423404 1.957917 -0.000020 2 1 0 -2.631089 -0.277274 -0.000039 3 1 0 -0.983877 -2.211675 -0.000033 4 1 0 1.555655 -2.139947 0.000013 5 1 0 2.407323 0.253761 -0.000004 6 1 0 1.075415 2.417210 0.000059 7 7 0 1.402178 0.147768 -0.000009 8 7 0 -0.573114 -1.288197 0.000001 9 7 0 -0.829064 1.140430 -0.000001 10 5 0 0.853440 -1.173900 0.000007 11 5 0 0.589917 1.326048 -0.000011 12 5 0 -1.443361 -0.152148 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2654777 5.2654121 2.6327225 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6843812202 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684595313 A.U. after 12 cycles Convg = 0.7165D-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 0.000442291 0.000770454 0.000000634 2 1 0.000188046 -0.000319394 0.000003237 3 1 -0.000893819 -0.000004354 0.000001095 4 1 0.000183058 0.000323085 -0.000000155 5 1 0.000454808 -0.000777589 0.000000925 6 1 -0.000372895 -0.000002569 -0.000003481 7 7 -0.000259427 0.000390860 -0.000000519 8 7 0.000458638 0.000023726 0.000002097 9 7 -0.000204296 -0.000398579 0.000000509 10 5 -0.000331765 -0.000637338 -0.000001571 11 5 0.000720010 0.000019290 0.000006725 12 5 -0.000384650 0.000612407 -0.000009496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893819 RMS 0.000372819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000900816 RMS 0.000263333 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.57D-04 DEPred=-3.85D-04 R= 9.28D-01 SS= 1.41D+00 RLast= 4.53D-02 DXNew= 9.2140D-01 1.3588D-01 Trust test= 9.28D-01 RLast= 4.53D-02 DXMaxT set to 5.48D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21587 0.22000 0.22000 0.27742 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46324 0.46442 0.46462 0.46467 0.49204 RFO step: Lambda=-5.52939505D-06 EMin= 2.28422228D-02 Quartic linear search produced a step of -0.05682. Iteration 1 RMS(Cart)= 0.00069533 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90996 -0.00089 -0.00114 -0.00065 -0.00180 1.90816 R2 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R3 1.90997 -0.00089 -0.00115 -0.00067 -0.00181 1.90815 R4 2.25690 0.00037 -0.00087 0.00207 0.00120 2.25810 R5 1.90998 -0.00090 -0.00115 -0.00068 -0.00183 1.90815 R6 2.25689 0.00037 -0.00087 0.00208 0.00121 2.25810 R7 2.70430 -0.00037 -0.00021 -0.00054 -0.00075 2.70355 R8 2.70443 -0.00040 -0.00021 -0.00061 -0.00082 2.70361 R9 2.70443 -0.00041 -0.00020 -0.00062 -0.00083 2.70361 R10 2.70432 -0.00038 -0.00021 -0.00056 -0.00077 2.70354 R11 2.70433 -0.00038 -0.00021 -0.00056 -0.00077 2.70356 R12 2.70444 -0.00041 -0.00021 -0.00062 -0.00083 2.70361 A1 2.06939 -0.00002 0.00007 -0.00015 -0.00008 2.06931 A2 2.06928 -0.00001 0.00006 -0.00009 -0.00003 2.06926 A3 2.14451 0.00003 -0.00013 0.00024 0.00010 2.14462 A4 2.06927 -0.00001 0.00006 -0.00009 -0.00003 2.06924 A5 2.06939 -0.00002 0.00007 -0.00014 -0.00007 2.06932 A6 2.14453 0.00003 -0.00013 0.00023 0.00010 2.14462 A7 2.06936 -0.00002 0.00007 -0.00013 -0.00007 2.06930 A8 2.06930 -0.00002 0.00006 -0.00011 -0.00005 2.06925 A9 2.14452 0.00003 -0.00013 0.00024 0.00011 2.14463 A10 2.11951 0.00001 -0.00006 0.00009 0.00003 2.11954 A11 2.11940 0.00002 -0.00007 0.00015 0.00008 2.11947 A12 2.04428 -0.00003 0.00013 -0.00023 -0.00010 2.04417 A13 2.11941 0.00002 -0.00007 0.00015 0.00008 2.11949 A14 2.11950 0.00001 -0.00006 0.00010 0.00003 2.11954 A15 2.04427 -0.00003 0.00013 -0.00024 -0.00011 2.04416 A16 2.11952 0.00001 -0.00006 0.00009 0.00002 2.11954 A17 2.11941 0.00002 -0.00007 0.00014 0.00008 2.11949 A18 2.04426 -0.00003 0.00013 -0.00023 -0.00010 2.04416 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D5 -0.00006 0.00000 0.00000 0.00007 0.00006 0.00000 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00003 3.14158 D7 3.14151 0.00000 0.00000 0.00006 0.00005 3.14156 D8 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D9 -0.00004 0.00000 0.00000 0.00003 0.00002 -0.00002 D10 3.14154 0.00000 -0.00001 0.00006 0.00005 -3.14159 D11 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D12 -0.00003 0.00000 0.00000 0.00006 0.00005 0.00002 D13 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00002 D14 -3.14154 0.00000 0.00000 -0.00008 -0.00008 3.14157 D15 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D16 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D17 0.00010 0.00000 0.00001 -0.00009 -0.00009 0.00001 D18 -3.14157 0.00000 0.00001 -0.00001 0.00000 -3.14157 D19 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14158 D20 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D21 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D22 3.14156 0.00000 0.00000 0.00006 0.00005 -3.14157 D23 -3.14153 0.00000 0.00000 -0.00009 -0.00008 3.14157 D24 -0.00002 0.00000 0.00000 0.00005 0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.000901 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002672 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-4.034395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.512093 -0.688488 0.000461 2 1 0 2.020430 -0.884924 0.001372 3 1 0 3.116845 1.406477 0.000279 4 1 0 2.020708 3.697900 -0.001528 5 1 0 -0.511907 3.501743 -0.002224 6 1 0 -1.948287 1.406727 -0.001290 7 7 0 -0.007057 2.627261 -0.001506 8 7 0 2.107094 1.406488 -0.000046 9 7 0 -0.007192 0.185970 0.000062 10 5 0 1.423151 2.663107 -0.001071 11 5 0 -0.753353 1.406638 -0.000937 12 5 0 1.423043 0.149966 0.000517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540206 0.000000 4 H 5.065124 4.582825 2.540106 0.000000 5 H 4.190232 5.065135 4.190225 2.540200 0.000000 6 H 2.540193 4.582836 5.065133 4.582837 2.540135 7 N 3.353991 4.055386 3.353965 2.293055 1.009749 8 N 3.353963 2.293051 1.009752 2.293040 3.353992 9 N 1.009754 2.293048 3.353990 4.055371 3.353967 10 B 3.870189 3.597954 2.108962 1.194936 2.108972 11 B 2.108972 3.597935 3.870199 3.597957 2.108972 12 B 2.108971 1.194935 2.108977 3.597922 3.870200 6 7 8 9 10 6 H 0.000000 7 N 2.293049 0.000000 8 N 4.055381 2.441295 0.000000 9 N 2.293055 2.441291 2.441284 0.000000 10 B 3.597928 1.430658 1.430689 2.860435 0.000000 11 B 1.194934 1.430691 2.860447 1.430660 2.513142 12 B 3.597960 2.860451 1.430654 1.430688 2.513141 11 12 11 B 0.000000 12 B 2.513151 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 -0.111951 2.416637 -0.000001 2 1 0 -2.350167 1.215531 -0.000007 3 1 0 -2.036888 -1.305283 0.000018 4 1 0 0.122390 -2.643063 0.000015 5 1 0 2.148848 -1.111369 -0.000015 6 1 0 2.227763 1.427539 0.000032 7 7 0 1.251945 -0.647516 -0.000012 8 7 0 -1.186736 -0.760453 0.000010 9 7 0 -0.065208 1.407966 0.000000 10 5 0 0.067143 -1.449405 -0.000002 11 5 0 1.221658 0.782854 0.000012 12 5 0 -1.288801 0.666556 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684273 5.2683886 2.6342040 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427519162 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27633757. SCF Done: E(RB3LYP) = -242.684599894 A.U. after 9 cycles Convg = 0.8956D-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 0.000016312 0.000033192 0.000000154 2 1 0.000042862 -0.000072007 -0.000001029 3 1 -0.000035267 -0.000002867 -0.000000130 4 1 0.000039983 0.000073713 -0.000000628 5 1 0.000017998 -0.000027591 0.000000246 6 1 -0.000084399 -0.000001379 0.000000017 7 7 -0.000026489 0.000005089 0.000000673 8 7 0.000013423 0.000012121 -0.000001835 9 7 0.000001166 -0.000018474 -0.000000737 10 5 -0.000084876 -0.000174082 0.000001278 11 5 0.000208353 0.000008710 -0.000001445 12 5 -0.000109067 0.000163574 0.000003437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208353 RMS 0.000063673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000084399 RMS 0.000032769 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.58D-06 DEPred=-4.03D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 4.26D-03 DXNew= 9.2140D-01 1.2786D-02 Trust test= 1.14D+00 RLast= 4.26D-03 DXMaxT set to 5.48D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21787 0.22000 0.22000 0.25897 0.33713 Eigenvalues --- 0.33719 0.33722 0.33724 0.42270 0.42299 Eigenvalues --- 0.43442 0.46443 0.46463 0.46467 0.49699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.02463494D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10899 -0.10899 Iteration 1 RMS(Cart)= 0.00007651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90816 -0.00004 -0.00020 0.00009 -0.00010 1.90805 R2 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R3 1.90815 -0.00004 -0.00020 0.00010 -0.00010 1.90805 R4 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R5 1.90815 -0.00003 -0.00020 0.00011 -0.00009 1.90806 R6 2.25810 0.00008 0.00013 0.00020 0.00033 2.25843 R7 2.70355 -0.00006 -0.00008 -0.00006 -0.00014 2.70341 R8 2.70361 -0.00008 -0.00009 -0.00010 -0.00018 2.70343 R9 2.70361 -0.00007 -0.00009 -0.00008 -0.00017 2.70344 R10 2.70354 -0.00006 -0.00008 -0.00006 -0.00014 2.70340 R11 2.70356 -0.00007 -0.00008 -0.00007 -0.00016 2.70340 R12 2.70361 -0.00008 -0.00009 -0.00009 -0.00018 2.70343 A1 2.06931 0.00001 -0.00001 0.00006 0.00005 2.06936 A2 2.06926 0.00001 0.00000 0.00008 0.00008 2.06933 A3 2.14462 -0.00003 0.00001 -0.00014 -0.00012 2.14449 A4 2.06924 0.00001 0.00000 0.00007 0.00007 2.06931 A5 2.06932 0.00001 -0.00001 0.00004 0.00003 2.06935 A6 2.14462 -0.00002 0.00001 -0.00011 -0.00010 2.14453 A7 2.06930 0.00001 -0.00001 0.00005 0.00004 2.06934 A8 2.06925 0.00001 0.00000 0.00008 0.00008 2.06933 A9 2.14463 -0.00002 0.00001 -0.00013 -0.00011 2.14452 A10 2.11954 -0.00001 0.00000 -0.00007 -0.00007 2.11947 A11 2.11947 -0.00001 0.00001 -0.00004 -0.00004 2.11944 A12 2.04417 0.00002 -0.00001 0.00011 0.00010 2.04428 A13 2.11949 -0.00001 0.00001 -0.00007 -0.00006 2.11943 A14 2.11954 -0.00002 0.00000 -0.00008 -0.00008 2.11946 A15 2.04416 0.00003 -0.00001 0.00014 0.00013 2.04429 A16 2.11954 -0.00001 0.00000 -0.00006 -0.00006 2.11948 A17 2.11949 -0.00001 0.00001 -0.00005 -0.00004 2.11944 A18 2.04416 0.00002 -0.00001 0.00011 0.00010 2.04426 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D3 -3.14156 0.00000 0.00000 -0.00004 -0.00003 -3.14159 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 D6 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D8 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D9 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D10 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D11 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D12 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D13 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00001 D14 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D15 3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14158 D16 -0.00004 0.00000 -0.00001 0.00005 0.00005 0.00000 D17 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 D18 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D19 -3.14158 0.00000 -0.00001 0.00001 0.00001 -3.14158 D20 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D21 -0.00002 0.00000 -0.00001 0.00004 0.00003 0.00001 D22 -3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14159 D23 3.14157 0.00000 -0.00001 0.00004 0.00003 -3.14158 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-9.229718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0098 -DE/DX = 0.0 ! ! R2 R(2,12) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,8) 1.0098 -DE/DX = 0.0 ! ! R4 R(4,10) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,7) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,11) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 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) 118.5626 -DE/DX = 0.0 ! ! A2 A(5,7,11) 118.5598 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8776 -DE/DX = 0.0 ! ! A4 A(3,8,10) 118.5588 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5633 -DE/DX = 0.0 ! ! A6 A(10,8,12) 122.8779 -DE/DX = 0.0 ! ! A7 A(1,9,11) 118.5621 -DE/DX = 0.0 ! ! A8 A(1,9,12) 118.5596 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8783 -DE/DX = 0.0 ! ! A10 A(4,10,7) 121.4407 -DE/DX = 0.0 ! ! A11 A(4,10,8) 121.4369 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1225 -DE/DX = 0.0 ! ! A13 A(6,11,7) 121.4376 -DE/DX = 0.0 ! ! A14 A(6,11,9) 121.4406 -DE/DX = 0.0 ! ! A15 A(7,11,9) 117.1218 -DE/DX = 0.0 ! ! A16 A(2,12,8) 121.4406 -DE/DX = 0.0 ! ! A17 A(2,12,9) 121.4376 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1218 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0006 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 179.9996 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) -179.9979 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0012 -DE/DX = 0.0 ! ! D5 D(5,7,11,6) -0.0001 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) -180.0007 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) 179.9983 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) -0.0022 -DE/DX = 0.0 ! ! D9 D(3,8,10,4) -0.0009 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) 180.0001 -DE/DX = 0.0 ! ! D11 D(12,8,10,4) 180.0003 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0012 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.001 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) -180.0012 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) 179.9999 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) -0.0023 -DE/DX = 0.0 ! ! D17 D(1,9,11,6) 0.0006 -DE/DX = 0.0 ! ! D18 D(1,9,11,7) -179.9989 -DE/DX = 0.0 ! ! D19 D(12,9,11,6) -179.9996 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.001 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) -0.0011 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) 180.0011 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) -180.001 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.0012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.512093 -0.688488 0.000461 2 1 0 2.020430 -0.884924 0.001372 3 1 0 3.116845 1.406477 0.000279 4 1 0 2.020708 3.697900 -0.001528 5 1 0 -0.511907 3.501743 -0.002224 6 1 0 -1.948287 1.406727 -0.001290 7 7 0 -0.007057 2.627261 -0.001506 8 7 0 2.107094 1.406488 -0.000046 9 7 0 -0.007192 0.185970 0.000062 10 5 0 1.423151 2.663107 -0.001071 11 5 0 -0.753353 1.406638 -0.000937 12 5 0 1.423043 0.149966 0.000517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540206 0.000000 4 H 5.065124 4.582825 2.540106 0.000000 5 H 4.190232 5.065135 4.190225 2.540200 0.000000 6 H 2.540193 4.582836 5.065133 4.582837 2.540135 7 N 3.353991 4.055386 3.353965 2.293055 1.009749 8 N 3.353963 2.293051 1.009752 2.293040 3.353992 9 N 1.009754 2.293048 3.353990 4.055371 3.353967 10 B 3.870189 3.597954 2.108962 1.194936 2.108972 11 B 2.108972 3.597935 3.870199 3.597957 2.108972 12 B 2.108971 1.194935 2.108977 3.597922 3.870200 6 7 8 9 10 6 H 0.000000 7 N 2.293049 0.000000 8 N 4.055381 2.441295 0.000000 9 N 2.293055 2.441291 2.441284 0.000000 10 B 3.597928 1.430658 1.430689 2.860435 0.000000 11 B 1.194934 1.430691 2.860447 1.430660 2.513142 12 B 3.597960 2.860451 1.430654 1.430688 2.513141 11 12 11 B 0.000000 12 B 2.513151 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 -0.111951 2.416637 -0.000001 2 1 0 -2.350167 1.215531 -0.000007 3 1 0 -2.036888 -1.305283 0.000018 4 1 0 0.122390 -2.643063 0.000015 5 1 0 2.148848 -1.111369 -0.000015 6 1 0 2.227763 1.427539 0.000032 7 7 0 1.251945 -0.647516 -0.000012 8 7 0 -1.186736 -0.760453 0.000010 9 7 0 -0.065208 1.407966 0.000000 10 5 0 0.067143 -1.449405 -0.000002 11 5 0 1.221658 0.782854 0.000012 12 5 0 -1.288801 0.666556 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684273 5.2683886 2.6342040 ********************************************************************** 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 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28694 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88495 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31027 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59835 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44217 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455297 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779577 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455299 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779580 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455295 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779576 7 N 0.002242 -0.000062 0.002242 -0.037323 0.356187 -0.037327 8 N 0.002242 -0.037324 0.356185 -0.037327 0.002242 -0.000062 9 N 0.356184 -0.037327 0.002242 -0.000062 0.002242 -0.037324 10 B 0.000832 0.002907 -0.030043 0.383124 -0.030045 0.002907 11 B -0.030043 0.002907 0.000832 0.002907 -0.030041 0.383123 12 B -0.030042 0.383124 -0.030043 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356184 0.000832 -0.030043 -0.030042 2 H -0.000062 -0.037324 -0.037327 0.002907 0.002907 0.383124 3 H 0.002242 0.356185 0.002242 -0.030043 0.000832 -0.030043 4 H -0.037323 -0.037327 -0.000062 0.383124 0.002907 0.002907 5 H 0.356187 0.002242 0.002242 -0.030045 -0.030041 0.000832 6 H -0.037327 -0.000062 -0.037324 0.002907 0.383123 0.002907 7 N 6.335050 -0.026645 -0.026642 0.460193 0.460164 -0.017038 8 N -0.026645 6.335044 -0.026644 0.460165 -0.017039 0.460188 9 N -0.026642 -0.026644 6.335068 -0.017040 0.460182 0.460167 10 B 0.460193 0.460165 -0.017040 3.477677 -0.009019 -0.009022 11 B 0.460164 -0.017039 0.460182 -0.009019 3.477655 -0.009025 12 B -0.017038 0.460188 0.460167 -0.009022 -0.009025 3.477668 Mulliken atomic charges: 1 1 H 0.250384 2 H -0.086725 3 H 0.250383 4 H -0.086728 5 H 0.250385 6 H -0.086722 7 N -0.471041 8 N -0.471027 9 N -0.471048 10 B 0.307364 11 B 0.307397 12 B 0.307377 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220656 8 N -0.220643 9 N -0.220663 10 B 0.220636 11 B 0.220675 12 B 0.220652 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9927 YYY= 14.2531 ZZZ= 0.0000 XYY= -1.9924 XXY= -14.2532 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8722 YYYY= -303.8711 ZZZZ= -36.6062 XXXY= 0.0000 XXXZ= -0.0009 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7561 YYZZ= -61.7559 XXYZ= -0.0001 YYXZ= -0.0003 ZZXY= 0.0001 N-N= 1.977427519162D+02 E-N=-9.594876919262D+02 KE= 2.403795285003D+02 1|1|UNPC-CHWS-LAP87|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|SYC10|25-Jan-2013|0| |# opt b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine||borazine optimization||0,1|H,-0.5120934705,-0.6884877289,0.0004613577|H,2.0204 301697,-0.8849239965,0.0013717541|H,3.1168452538,1.4064773118,0.000278 512|H,2.0207079067,3.6979000118,-0.0015280597|H,-0.5119066828,3.501743 3977,-0.0022236298|H,-1.9482872197,1.4067270109,-0.00129033|N,-0.00705 7347,2.6272606258,-0.0015061245|N,2.1070937057,1.4064879512,-0.0000455 887|N,-0.0071921204,0.1859702461,0.0000620438|B,1.4231510259,2.6631068 08,-0.0010714374|B,-0.7533534187,1.4066383228,-0.0009368393|B,1.423043 1972,0.1499664393,0.0005173418||Version=EM64W-G09RevC.01|State=1-A|HF= -242.6845999|RMSD=8.956e-009|RMSF=6.367e-005|Dipole=-0.0000151,0.00000 51,-0.0000081|Quadrupole=0.8869228,0.8868081,-1.7737308,-0.0000014,0.0 008546,-0.0017004|PG=C01 [X(B3H6N3)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 9 minutes 0.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 15:55:59 2013.