Entering Link 1 = C:\G09W\l1.exe PID= 4212. 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-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\ajg110\3rdyearlab\Inorganic\Borazine\Borazine_optimisation .chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 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_optimisation --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.87309 -2.30142 -0.60915 H 0.62134 -2.30162 -0.60829 H 1.86905 -0.14128 -0.60897 H 0.62191 2.0193 -0.61086 H -1.87324 2.01936 -0.61223 H -3.12032 -0.14095 -0.61046 N 0.76937 -0.14136 -0.6096 N -1.32333 -1.34911 -0.6096 N -1.32311 1.06707 -0.61128 B 0.07183 -1.34911 -0.6096 B -2.02071 -0.14113 -0.61028 B 0.07171 1.06715 -0.6108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0996 estimate D2E/DX2 ! ! R2 R(2,10) 1.0997 estimate D2E/DX2 ! ! R3 R(3,7) 1.0997 estimate D2E/DX2 ! ! R4 R(4,12) 1.0997 estimate D2E/DX2 ! ! R5 R(5,9) 1.0998 estimate D2E/DX2 ! ! R6 R(6,11) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3947 estimate D2E/DX2 ! ! R8 R(7,12) 1.3954 estimate D2E/DX2 ! ! R9 R(8,10) 1.3952 estimate D2E/DX2 ! ! R10 R(8,11) 1.3948 estimate D2E/DX2 ! ! R11 R(9,11) 1.3951 estimate D2E/DX2 ! ! R12 R(9,12) 1.3948 estimate D2E/DX2 ! ! A1 A(3,7,10) 120.0128 estimate D2E/DX2 ! ! A2 A(3,7,12) 119.993 estimate D2E/DX2 ! ! A3 A(10,7,12) 119.9942 estimate D2E/DX2 ! ! A4 A(1,8,10) 119.9972 estimate D2E/DX2 ! ! A5 A(1,8,11) 120.0043 estimate D2E/DX2 ! ! A6 A(10,8,11) 119.9985 estimate D2E/DX2 ! ! A7 A(5,9,11) 119.984 estimate D2E/DX2 ! ! A8 A(5,9,12) 120.0113 estimate D2E/DX2 ! ! A9 A(11,9,12) 120.0047 estimate D2E/DX2 ! ! A10 A(2,10,7) 120.0106 estimate D2E/DX2 ! ! A11 A(2,10,8) 119.9808 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0086 estimate D2E/DX2 ! ! A13 A(6,11,8) 120.008 estimate D2E/DX2 ! ! A14 A(6,11,9) 119.992 estimate D2E/DX2 ! ! A15 A(8,11,9) 120.0 estimate D2E/DX2 ! ! A16 A(4,12,7) 119.9811 estimate D2E/DX2 ! ! A17 A(4,12,9) 120.0249 estimate D2E/DX2 ! ! A18 A(7,12,9) 119.994 estimate D2E/DX2 ! ! D1 D(3,7,10,2) 0.041 estimate D2E/DX2 ! ! D2 D(3,7,10,8) 179.9619 estimate D2E/DX2 ! ! D3 D(12,7,10,2) -179.9777 estimate D2E/DX2 ! ! D4 D(12,7,10,8) -0.0568 estimate D2E/DX2 ! ! D5 D(3,7,12,4) -0.0151 estimate D2E/DX2 ! ! D6 D(3,7,12,9) -179.9846 estimate D2E/DX2 ! ! D7 D(10,7,12,4) -179.9964 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0341 estimate D2E/DX2 ! ! D9 D(1,8,10,2) -0.052 estimate D2E/DX2 ! ! D10 D(1,8,10,7) -179.9729 estimate D2E/DX2 ! ! D11 D(11,8,10,2) 179.9532 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0323 estimate D2E/DX2 ! ! D13 D(1,8,11,6) -0.0056 estimate D2E/DX2 ! ! D14 D(1,8,11,9) -179.9798 estimate D2E/DX2 ! ! D15 D(10,8,11,6) 179.9892 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0149 estimate D2E/DX2 ! ! D17 D(5,9,11,6) 0.0007 estimate D2E/DX2 ! ! D18 D(5,9,11,8) 179.975 estimate D2E/DX2 ! ! D19 D(12,9,11,6) 179.9881 estimate D2E/DX2 ! ! D20 D(12,9,11,8) -0.0376 estimate D2E/DX2 ! ! D21 D(5,9,12,4) 0.0311 estimate D2E/DX2 ! ! D22 D(5,9,12,7) -179.9995 estimate D2E/DX2 ! ! D23 D(11,9,12,4) -179.9563 estimate D2E/DX2 ! ! D24 D(11,9,12,7) 0.0131 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 -1.873091 -2.301424 -0.609152 2 1 0 0.621336 -2.301620 -0.608287 3 1 0 1.869046 -0.141276 -0.608968 4 1 0 0.621912 2.019296 -0.610860 5 1 0 -1.873235 2.019356 -0.612233 6 1 0 -3.120318 -0.140948 -0.610464 7 7 0 0.769366 -0.141356 -0.609602 8 7 0 -1.323332 -1.349107 -0.609602 9 7 0 -1.323113 1.067075 -0.611280 10 5 0 0.071828 -1.349107 -0.609602 11 5 0 -2.020714 -0.141131 -0.610284 12 5 0 0.071712 1.067153 -0.610801 --------------------------------------------------------------------- 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 3.412986 2.165330 1.099680 2.165678 3.413506 8 N 1.099610 2.165414 3.413229 3.889745 3.413055 9 N 3.413102 3.889601 3.413209 2.165606 1.099761 10 B 2.165553 1.099655 2.165375 3.413024 3.889707 11 B 2.165331 3.412938 3.889760 3.413344 2.165516 12 B 3.889675 3.413316 2.165806 1.099680 2.165528 6 7 8 9 10 6 H 0.000000 7 N 3.889684 0.000000 8 N 2.165365 2.416205 0.000000 9 N 2.165471 2.416356 2.416183 0.000000 10 B 3.413128 1.394712 1.395160 2.789946 0.000000 11 B 1.099604 2.790080 1.394829 1.395138 2.416183 12 B 3.412999 1.395427 2.790065 1.394825 2.416260 11 12 11 B 0.000000 12 B 2.416236 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 -1.282472 -0.549091 0.000162 8 7 0 0.165583 1.385123 0.000001 9 7 0 1.116798 -0.835941 -0.000163 10 5 0 -1.116862 0.835754 -0.000396 11 5 0 1.282286 0.549347 0.000275 12 5 0 -0.165308 -1.385251 -0.000081 --------------------------------------------------------------------- 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.643801002 A.U. after 12 cycles Convg = 0.5399D-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 -14.31517 -14.31516 -6.72244 -6.72238 Alpha occ. eigenvalues -- -6.72235 -0.89037 -0.82752 -0.82750 -0.53976 Alpha occ. eigenvalues -- -0.52465 -0.52463 -0.43622 -0.43198 -0.43198 Alpha occ. eigenvalues -- -0.38972 -0.36794 -0.31465 -0.31458 -0.27703 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03659 0.03664 0.05600 0.09770 0.09774 Alpha virt. eigenvalues -- 0.13942 0.18926 0.21995 0.21997 0.25082 Alpha virt. eigenvalues -- 0.29744 0.29747 0.31252 0.36643 0.36648 Alpha virt. eigenvalues -- 0.42461 0.42464 0.42997 0.47722 0.48273 Alpha virt. eigenvalues -- 0.48276 0.58169 0.58171 0.68623 0.71746 Alpha virt. eigenvalues -- 0.78011 0.78014 0.79155 0.79156 0.80879 Alpha virt. eigenvalues -- 0.80883 0.82746 0.89474 0.92629 0.92921 Alpha virt. eigenvalues -- 0.92927 1.02328 1.09150 1.09156 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22399 1.23332 1.23338 1.29134 Alpha virt. eigenvalues -- 1.29137 1.30196 1.31427 1.31432 1.45583 Alpha virt. eigenvalues -- 1.45589 1.51666 1.69797 1.78305 1.78312 Alpha virt. eigenvalues -- 1.88297 1.88309 1.88338 1.88349 1.94705 Alpha virt. eigenvalues -- 1.94928 1.94934 2.01126 2.18252 2.18269 Alpha virt. eigenvalues -- 2.28914 2.28921 2.29463 2.34591 2.38504 Alpha virt. eigenvalues -- 2.38509 2.38851 2.40596 2.40600 2.49018 Alpha virt. eigenvalues -- 2.54049 2.54065 2.54243 2.55868 2.55871 Alpha virt. eigenvalues -- 2.72623 2.77338 2.77343 2.91694 2.93561 Alpha virt. eigenvalues -- 2.93584 3.16903 3.16906 3.17973 3.21034 Alpha virt. eigenvalues -- 3.50219 3.50231 3.61405 3.61416 3.64335 Alpha virt. eigenvalues -- 4.11380 4.19282 4.19290 4.26964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.470667 -0.005331 -0.000093 0.000014 -0.000093 -0.005337 2 H -0.005331 0.798210 -0.005335 -0.000221 0.000014 -0.000221 3 H -0.000093 -0.005335 0.470683 -0.005324 -0.000093 0.000014 4 H 0.000014 -0.000221 -0.005324 0.798087 -0.005334 -0.000221 5 H -0.000093 0.000014 -0.000093 -0.005334 0.470708 -0.005333 6 H -0.005337 -0.000221 0.000014 -0.000221 -0.005333 0.798110 7 N 0.002077 -0.045363 0.342390 -0.045366 0.002079 -0.000057 8 N 0.342411 -0.045391 0.002078 -0.000057 0.002078 -0.045336 9 N 0.002080 -0.000057 0.002076 -0.045313 0.342373 -0.045358 10 B -0.029151 0.380280 -0.029176 0.004380 0.001017 0.004380 11 B -0.029179 0.004386 0.001017 0.004374 -0.029159 0.380291 12 B 0.001017 0.004380 -0.029150 0.380286 -0.029173 0.004379 7 8 9 10 11 12 1 H 0.002077 0.342411 0.002080 -0.029151 -0.029179 0.001017 2 H -0.045363 -0.045391 -0.000057 0.380280 0.004386 0.004380 3 H 0.342390 0.002078 0.002076 -0.029176 0.001017 -0.029150 4 H -0.045366 -0.000057 -0.045313 0.004380 0.004374 0.380286 5 H 0.002079 0.002078 0.342373 0.001017 -0.029159 -0.029173 6 H -0.000057 -0.045336 -0.045358 0.004380 0.380291 0.004379 7 N 6.287137 -0.020901 -0.020929 0.479377 -0.022893 0.479012 8 N -0.020901 6.286884 -0.020932 0.479101 0.479403 -0.022892 9 N -0.020929 -0.020932 6.286868 -0.022883 0.479087 0.479400 10 B 0.479377 0.479101 -0.022883 3.484240 -0.011242 -0.011245 11 B -0.022893 0.479403 0.479087 -0.011242 3.484367 -0.011243 12 B 0.479012 -0.022892 0.479400 -0.011245 -0.011243 3.484300 Mulliken atomic charges: 1 1 H 0.250919 2 H -0.085351 3 H 0.250913 4 H -0.085307 5 H 0.250917 6 H -0.085311 7 N -0.436563 8 N -0.436447 9 N -0.436412 10 B 0.270923 11 B 0.270791 12 B 0.270928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185651 8 N -0.185527 9 N -0.185495 10 B 0.185572 11 B 0.185479 12 B 0.185621 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 458.6925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0009 Z= -0.0007 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3452 YY= -32.3463 ZZ= -36.4058 XY= 0.0005 XZ= -0.0009 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3539 YY= 1.3528 ZZ= -2.7067 XY= 0.0005 XZ= -0.0009 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5505 YYY= 14.9097 ZZZ= -0.0002 XYY= 5.5558 XXY= -14.9124 XXZ= 0.0006 XZZ= 0.0005 YZZ= 0.0004 YYZ= -0.0016 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.5838 YYYY= -278.5911 ZZZZ= -35.7174 XXXY= 0.0002 XXXZ= -0.0210 YYYX= 0.0048 YYYZ= 0.0033 ZZZX= -0.0018 ZZZY= 0.0001 XXYY= -92.8663 XXZZ= -58.7367 YYZZ= -58.7344 XXYZ= -0.0017 YYXZ= -0.0060 ZZXY= 0.0001 N-N= 2.014996897819D+02 E-N=-9.674879527823D+02 KE= 2.408025613715D+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 0.031086767 0.053835985 -0.000022923 2 1 0.029334525 -0.050824660 0.000017874 3 1 -0.062207848 -0.000018071 -0.000042144 4 1 0.029313675 0.050790941 -0.000024241 5 1 0.031144287 -0.053871216 0.000062524 6 1 -0.058704165 0.000010003 0.000005884 7 7 0.070698834 0.000413258 -0.000006858 8 7 -0.035223420 -0.061307159 0.000002605 9 7 -0.035560110 0.061190258 -0.000067282 10 5 -0.002388369 0.003800567 0.000089280 11 5 0.004503454 0.000128718 -0.000044670 12 5 -0.001997629 -0.004148624 0.000029950 ------------------------------------------------------------------- Cartesian Forces: Max 0.070698834 RMS 0.032060548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062226024 RMS 0.023187384 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=-6.91863284D-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)= 0.04846089 RMS(Int)= 0.00021391 Iteration 2 RMS(Cart)= 0.00021819 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.06217 0.00000 -0.11198 -0.11198 1.96599 R2 2.07805 0.05868 0.00000 0.10571 0.10571 2.18376 R3 2.07809 -0.06221 0.00000 -0.11207 -0.11207 1.96602 R4 2.07809 0.05864 0.00000 0.10565 0.10565 2.18374 R5 2.07825 -0.06223 0.00000 -0.11213 -0.11213 1.96612 R6 2.07795 0.05870 0.00000 0.10574 0.10574 2.18369 R7 2.63562 0.03150 0.00000 0.04316 0.04316 2.67878 R8 2.63697 0.03106 0.00000 0.04265 0.04265 2.67963 R9 2.63647 0.03129 0.00000 0.04294 0.04294 2.67941 R10 2.63584 0.03144 0.00000 0.04310 0.04310 2.67895 R11 2.63643 0.03127 0.00000 0.04291 0.04291 2.67934 R12 2.63584 0.03147 0.00000 0.04313 0.04313 2.67897 A1 2.09462 -0.00580 0.00000 -0.01469 -0.01469 2.07993 A2 2.09427 -0.00576 0.00000 -0.01457 -0.01457 2.07970 A3 2.09429 0.01157 0.00000 0.02926 0.02926 2.12356 A4 2.09435 -0.00578 0.00000 -0.01466 -0.01466 2.07969 A5 2.09447 -0.00578 0.00000 -0.01464 -0.01464 2.07983 A6 2.09437 0.01156 0.00000 0.02930 0.02930 2.12367 A7 2.09411 -0.00577 0.00000 -0.01458 -0.01458 2.07953 A8 2.09459 -0.00582 0.00000 -0.01475 -0.01475 2.07984 A9 2.09448 0.01159 0.00000 0.02933 0.02933 2.12381 A10 2.09458 0.00578 0.00000 0.01462 0.01462 2.10920 A11 2.09406 0.00579 0.00000 0.01466 0.01466 2.10872 A12 2.09455 -0.01157 0.00000 -0.02928 -0.02928 2.06526 A13 2.09453 0.00581 0.00000 0.01471 0.01471 2.10924 A14 2.09426 0.00580 0.00000 0.01467 0.01467 2.10893 A15 2.09440 -0.01161 0.00000 -0.02938 -0.02938 2.06502 A16 2.09407 0.00580 0.00000 0.01471 0.01471 2.10877 A17 2.09483 0.00574 0.00000 0.01453 0.01453 2.10936 A18 2.09429 -0.01154 0.00000 -0.02924 -0.02924 2.06505 D1 0.00072 -0.00002 0.00000 -0.00017 -0.00017 0.00055 D2 3.14093 0.00003 0.00000 0.00019 0.00019 3.14112 D3 -3.14120 -0.00002 0.00000 -0.00012 -0.00012 -3.14132 D4 -0.00099 0.00003 0.00000 0.00024 0.00024 -0.00076 D5 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00023 D6 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D7 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D8 0.00060 -0.00002 0.00000 -0.00014 -0.00015 0.00045 D9 -0.00091 0.00003 0.00000 0.00021 0.00021 -0.00070 D10 -3.14112 -0.00002 0.00000 -0.00015 -0.00015 -3.14127 D11 3.14078 0.00002 0.00000 0.00020 0.00021 3.14098 D12 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 D13 -0.00010 0.00001 0.00000 0.00007 0.00008 -0.00002 D14 -3.14124 -0.00001 0.00000 -0.00005 -0.00005 -3.14129 D15 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D16 0.00026 -0.00001 0.00000 -0.00005 -0.00004 0.00022 D17 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D18 3.14116 0.00001 0.00000 0.00008 0.00008 3.14123 D19 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14138 D20 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00054 D21 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D22 -3.14158 0.00000 0.00000 0.00003 0.00002 -3.14156 D23 -3.14083 -0.00002 0.00000 -0.00015 -0.00015 -3.14098 D24 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 Item Value Threshold Converged? Maximum Force 0.062226 0.000450 NO RMS Force 0.023187 0.000300 NO Maximum Displacement 0.171212 0.001800 NO RMS Displacement 0.048534 0.001200 NO Predicted change in Energy=-3.522355D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.848737 -2.259323 -0.609186 2 1 0 0.666598 -2.379987 -0.608233 3 1 0 1.820363 -0.141216 -0.609080 4 1 0 0.667134 2.097633 -0.610924 5 1 0 -1.848767 1.977168 -0.612146 6 1 0 -3.210920 -0.140885 -0.610542 7 7 0 0.779989 -0.141255 -0.609603 8 7 0 -1.328633 -1.358306 -0.609585 9 7 0 -1.328433 1.076205 -0.611257 10 5 0 0.089097 -1.379041 -0.609461 11 5 0 -2.055362 -0.141111 -0.610343 12 5 0 0.089062 1.097025 -0.610774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518228 0.000000 3 H 4.236587 2.518585 0.000000 4 H 5.031170 4.477621 2.518410 0.000000 5 H 4.236492 5.031092 4.236753 2.518783 0.000000 6 H 2.518595 4.477581 5.031283 4.477752 2.518256 7 N 3.375857 2.241603 1.040374 2.241731 3.376104 8 N 1.040355 2.241603 3.376016 3.990815 3.375787 9 N 3.375865 3.990667 3.375949 2.241785 1.040425 10 B 2.128402 1.155597 2.128261 3.524399 3.875495 11 B 2.128266 3.524435 3.875725 3.524764 2.128331 12 B 3.875583 3.524652 2.128532 1.155587 2.128341 6 7 8 9 10 6 H 0.000000 7 N 3.990909 0.000000 8 N 2.241678 2.434646 0.000000 9 N 2.241666 2.434677 2.434511 0.000000 10 B 3.524648 1.417550 1.417881 2.835070 0.000000 11 B 1.155558 2.835351 1.417639 1.417845 2.476121 12 B 3.524529 1.417998 2.835227 1.417648 2.476067 11 12 11 B 0.000000 12 B 2.476194 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 1.308837 2.066314 -0.000018 2 1 0 -1.199438 2.289997 0.000127 3 1 0 -2.444013 0.100407 0.000353 4 1 0 -1.383537 -2.183838 0.000254 5 1 0 1.135187 -2.166618 -0.000310 6 1 0 2.583027 -0.106187 0.000356 7 7 0 -1.404512 0.057794 0.000134 8 7 0 0.752232 1.187377 -0.000001 9 7 0 0.652226 -1.245079 -0.000140 10 5 0 -0.663456 1.266216 -0.000303 11 5 0 1.428450 -0.058588 0.000219 12 5 0 -0.764931 -1.207771 -0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3540075 5.3533578 2.6768414 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 199.1094295967 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.678824978 A.U. after 13 cycles Convg = 0.2870D-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 0.012751389 0.022090017 -0.000006636 2 1 0.010563824 -0.018277230 -0.000012432 3 1 -0.025524071 -0.000003685 -0.000016868 4 1 0.010537784 0.018281282 -0.000017474 5 1 0.012790434 -0.022119817 0.000029511 6 1 -0.021124758 -0.000004450 0.000005388 7 7 0.026933656 0.000239626 -0.000024744 8 7 -0.013423249 -0.023422093 -0.000008850 9 7 -0.013550173 0.023368474 -0.000023068 10 5 -0.000831511 0.001148128 0.000084573 11 5 0.001482660 0.000074548 -0.000038169 12 5 -0.000605985 -0.001374800 0.000028770 ------------------------------------------------------------------- Cartesian Forces: Max 0.026933656 RMS 0.012340670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025551558 RMS 0.008773207 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 0.32672 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34814 0.42221 Eigenvalues --- 0.42237 0.46440 0.46461 0.46467 0.46941 RFO step: Lambda=-1.64386629D-04 EMin= 2.28422344D-02 Quartic linear search produced a step of 0.59500. Iteration 1 RMS(Cart)= 0.02869162 RMS(Int)= 0.00007132 Iteration 2 RMS(Cart)= 0.00007717 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96599 -0.02551 -0.06663 -0.00931 -0.07594 1.89005 R2 2.18376 0.02111 0.06290 -0.00523 0.05767 2.24143 R3 1.96602 -0.02552 -0.06668 -0.00933 -0.07601 1.89001 R4 2.18374 0.02110 0.06286 -0.00520 0.05766 2.24140 R5 1.96612 -0.02555 -0.06672 -0.00943 -0.07614 1.88997 R6 2.18369 0.02112 0.06291 -0.00520 0.05771 2.24140 R7 2.67878 0.01075 0.02568 -0.00384 0.02184 2.70062 R8 2.67963 0.01048 0.02538 -0.00422 0.02116 2.70078 R9 2.67941 0.01058 0.02555 -0.00417 0.02138 2.70079 R10 2.67895 0.01069 0.02565 -0.00400 0.02165 2.70060 R11 2.67934 0.01062 0.02553 -0.00403 0.02150 2.70083 R12 2.67897 0.01065 0.02566 -0.00418 0.02148 2.70044 A1 2.07993 -0.00229 -0.00874 -0.00058 -0.00933 2.07060 A2 2.07970 -0.00229 -0.00867 -0.00065 -0.00932 2.07038 A3 2.12356 0.00458 0.01741 0.00124 0.01865 2.14221 A4 2.07969 -0.00226 -0.00872 -0.00039 -0.00911 2.07058 A5 2.07983 -0.00226 -0.00871 -0.00043 -0.00914 2.07068 A6 2.12367 0.00452 0.01743 0.00082 0.01826 2.14193 A7 2.07953 -0.00226 -0.00868 -0.00044 -0.00912 2.07041 A8 2.07984 -0.00229 -0.00878 -0.00053 -0.00931 2.07054 A9 2.12381 0.00456 0.01745 0.00098 0.01843 2.14224 A10 2.10920 0.00227 0.00870 0.00041 0.00911 2.11831 A11 2.10872 0.00230 0.00872 0.00068 0.00941 2.11813 A12 2.06526 -0.00456 -0.01742 -0.00109 -0.01851 2.04675 A13 2.10924 0.00226 0.00875 0.00030 0.00905 2.11829 A14 2.10893 0.00228 0.00873 0.00050 0.00923 2.11816 A15 2.06502 -0.00454 -0.01748 -0.00080 -0.01828 2.04674 A16 2.10877 0.00230 0.00875 0.00068 0.00943 2.11820 A17 2.10936 0.00226 0.00865 0.00047 0.00912 2.11848 A18 2.06505 -0.00456 -0.01740 -0.00115 -0.01855 2.04651 D1 0.00055 -0.00002 -0.00010 -0.00047 -0.00057 -0.00002 D2 3.14112 0.00002 0.00011 0.00050 0.00060 -3.14147 D3 -3.14132 -0.00001 -0.00007 -0.00029 -0.00036 3.14150 D4 -0.00076 0.00002 0.00014 0.00067 0.00081 0.00006 D5 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00010 D6 -3.14142 -0.00001 -0.00006 -0.00026 -0.00032 3.14145 D7 -3.14154 0.00000 -0.00001 -0.00006 -0.00008 3.14157 D8 0.00045 -0.00001 -0.00009 -0.00043 -0.00052 -0.00007 D9 -0.00070 0.00002 0.00013 0.00061 0.00074 0.00004 D10 -3.14127 -0.00001 -0.00009 -0.00035 -0.00043 3.14149 D11 3.14098 0.00002 0.00012 0.00058 0.00071 -3.14149 D12 0.00041 -0.00001 -0.00009 -0.00038 -0.00046 -0.00005 D13 -0.00002 0.00001 0.00004 0.00017 0.00022 0.00020 D14 -3.14129 -0.00001 -0.00003 -0.00016 -0.00018 -3.14147 D15 3.14148 0.00001 0.00005 0.00020 0.00025 -3.14145 D16 0.00022 0.00000 -0.00003 -0.00014 -0.00015 0.00006 D17 -0.00003 0.00000 -0.00003 -0.00008 -0.00011 -0.00015 D18 3.14123 0.00001 0.00005 0.00025 0.00029 3.14153 D19 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D20 -0.00054 0.00001 0.00007 0.00039 0.00046 -0.00008 D21 0.00043 -0.00001 -0.00006 -0.00034 -0.00041 0.00002 D22 -3.14156 0.00000 0.00001 0.00002 0.00004 -3.14152 D23 -3.14098 -0.00001 -0.00009 -0.00048 -0.00057 -3.14155 D24 0.00021 0.00000 -0.00001 -0.00011 -0.00013 0.00009 Item Value Threshold Converged? Maximum Force 0.025552 0.000450 NO RMS Force 0.008773 0.000300 NO Maximum Displacement 0.093103 0.001800 NO RMS Displacement 0.028719 0.001200 NO Predicted change in Energy=-5.956822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.830469 -2.227602 -0.609211 2 1 0 0.691376 -2.422708 -0.608262 3 1 0 1.783410 -0.141101 -0.609383 4 1 0 0.691770 2.140447 -0.611097 5 1 0 -1.830169 1.945310 -0.611901 6 1 0 -3.260188 -0.140881 -0.610815 7 7 0 0.783258 -0.141137 -0.609618 8 7 0 -1.330390 -1.361427 -0.609528 9 7 0 -1.330061 1.079195 -0.611129 10 5 0 0.098400 -1.395457 -0.609010 11 5 0 -2.074089 -0.141089 -0.610548 12 5 0 0.098544 1.113358 -0.610633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529381 0.000000 3 H 4.172961 2.529480 0.000000 4 H 5.043961 4.563156 2.529257 0.000000 5 H 4.172913 5.043589 4.172658 2.529478 0.000000 6 H 2.529527 4.563069 5.043598 4.563160 2.529258 7 N 3.344384 2.283420 1.000152 2.283418 3.344140 8 N 1.000169 2.283387 3.344390 4.043792 3.344293 9 N 3.344446 4.043457 3.344074 2.283431 1.000132 10 B 2.100714 1.186114 2.100635 3.585346 3.857475 11 B 2.100689 3.585190 3.857500 3.585440 2.100609 12 B 3.857863 3.585418 2.100582 1.186098 2.100495 6 7 8 9 10 6 H 0.000000 7 N 4.043446 0.000000 8 N 2.283386 2.440618 0.000000 9 N 2.283413 2.440355 2.440623 0.000000 10 B 3.585258 1.429108 1.429195 2.857343 0.000000 11 B 1.186099 2.857348 1.429096 1.429220 2.508616 12 B 3.585275 1.429193 2.857694 1.429014 2.508816 11 12 11 B 0.000000 12 B 2.508779 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 2.408992 -0.040964 -0.000082 2 1 0 1.355901 2.258768 -0.000077 3 1 0 -1.168992 2.106509 -0.000081 4 1 0 -2.634238 0.044908 0.000032 5 1 0 -1.239880 -2.065547 -0.000079 6 1 0 1.278147 -2.303638 0.000125 7 7 0 -0.683651 1.232010 0.000009 8 7 0 1.408966 -0.024002 -0.000002 9 7 0 -0.725233 -1.207991 -0.000029 10 5 0 0.745422 1.241821 0.000031 11 5 0 0.702792 -1.266432 0.000007 12 5 0 -1.448315 0.024581 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2861692 5.2850134 2.6427956 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 198.1692357302 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684239925 A.U. after 13 cycles Convg = 0.2121D-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 -0.004351420 -0.007532826 0.000006637 2 1 0.002196450 -0.003790192 0.000007171 3 1 0.008725257 -0.000012080 0.000006019 4 1 0.002185648 0.003803276 -0.000001720 5 1 -0.004371485 0.007576720 -0.000003708 6 1 -0.004388538 -0.000000005 -0.000006240 7 7 -0.008109431 0.000034600 0.000001873 8 7 0.004103665 0.007025443 -0.000001077 9 7 0.003961958 -0.007029570 0.000008117 10 5 -0.001305245 0.002168688 -0.000017070 11 5 0.002559378 0.000020643 0.000005655 12 5 -0.001206236 -0.002264697 -0.000005656 ------------------------------------------------------------------- Cartesian Forces: Max 0.008725257 RMS 0.003736574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008747374 RMS 0.002340961 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= 9.09D-01 SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4633D-01 Trust test= 9.09D-01 RLast= 1.82D-01 DXMaxT set to 5.46D-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 --- 0.21827 0.22000 0.22000 0.29909 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42291 Eigenvalues --- 0.43406 0.46095 0.46442 0.46462 0.46467 RFO step: Lambda=-6.82500047D-04 EMin= 2.28422306D-02 Quartic linear search produced a step of -0.07682. Iteration 1 RMS(Cart)= 0.00723799 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89005 0.00870 0.00583 0.01402 0.01986 1.90990 R2 2.24143 0.00438 -0.00443 0.01989 0.01546 2.25689 R3 1.89001 0.00873 0.00584 0.01409 0.01993 1.90994 R4 2.24140 0.00439 -0.00443 0.01991 0.01548 2.25688 R5 1.88997 0.00875 0.00585 0.01414 0.01999 1.90997 R6 2.24140 0.00439 -0.00443 0.01992 0.01549 2.25689 R7 2.70062 0.00123 -0.00168 0.00538 0.00370 2.70432 R8 2.70078 0.00122 -0.00163 0.00529 0.00366 2.70445 R9 2.70079 0.00120 -0.00164 0.00527 0.00362 2.70441 R10 2.70060 0.00125 -0.00166 0.00539 0.00373 2.70433 R11 2.70083 0.00120 -0.00165 0.00529 0.00363 2.70447 R12 2.70044 0.00130 -0.00165 0.00549 0.00384 2.70428 A1 2.07060 -0.00015 0.00072 -0.00197 -0.00126 2.06934 A2 2.07038 -0.00013 0.00072 -0.00183 -0.00111 2.06927 A3 2.14221 0.00029 -0.00143 0.00380 0.00237 2.14458 A4 2.07058 -0.00016 0.00070 -0.00194 -0.00124 2.06933 A5 2.07068 -0.00016 0.00070 -0.00197 -0.00127 2.06942 A6 2.14193 0.00033 -0.00140 0.00391 0.00251 2.14444 A7 2.07041 -0.00013 0.00070 -0.00181 -0.00111 2.06931 A8 2.07054 -0.00013 0.00072 -0.00187 -0.00115 2.06938 A9 2.14224 0.00026 -0.00142 0.00367 0.00226 2.14450 A10 2.11831 0.00014 -0.00070 0.00188 0.00118 2.11949 A11 2.11813 0.00016 -0.00072 0.00201 0.00129 2.11941 A12 2.04675 -0.00031 0.00142 -0.00389 -0.00247 2.04428 A13 2.11829 0.00015 -0.00070 0.00188 0.00119 2.11948 A14 2.11816 0.00015 -0.00071 0.00191 0.00120 2.11936 A15 2.04674 -0.00029 0.00140 -0.00379 -0.00239 2.04435 A16 2.11820 0.00014 -0.00072 0.00193 0.00121 2.11941 A17 2.11848 0.00012 -0.00070 0.00177 0.00107 2.11955 A18 2.04651 -0.00027 0.00142 -0.00371 -0.00228 2.04423 D1 -0.00002 0.00000 0.00004 -0.00006 -0.00001 -0.00003 D2 -3.14147 0.00000 -0.00005 -0.00003 -0.00007 -3.14154 D3 3.14150 0.00000 0.00003 0.00001 0.00004 3.14154 D4 0.00006 0.00000 -0.00006 0.00004 -0.00002 0.00004 D5 -0.00010 0.00000 -0.00001 0.00006 0.00005 -0.00004 D6 3.14145 0.00000 0.00002 0.00007 0.00009 3.14154 D7 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D8 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00003 D9 0.00004 0.00000 -0.00006 0.00007 0.00001 0.00005 D10 3.14149 0.00000 0.00003 0.00004 0.00007 3.14156 D11 -3.14149 0.00000 -0.00005 0.00002 -0.00003 -3.14153 D12 -0.00005 0.00000 0.00004 -0.00001 0.00003 -0.00002 D13 0.00020 0.00000 -0.00002 -0.00009 -0.00010 0.00010 D14 -3.14147 0.00000 0.00001 -0.00011 -0.00010 -3.14157 D15 -3.14145 0.00000 -0.00002 -0.00004 -0.00006 -3.14151 D16 0.00006 0.00000 0.00001 -0.00007 -0.00006 0.00001 D17 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00006 D18 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14158 D19 3.14143 0.00000 0.00000 0.00009 0.00008 3.14151 D20 -0.00008 0.00000 -0.00004 0.00011 0.00008 0.00000 D21 0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00001 D22 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D23 -3.14155 0.00000 0.00004 -0.00008 -0.00003 -3.14159 D24 0.00009 0.00000 0.00001 -0.00008 -0.00007 0.00002 Item Value Threshold Converged? Maximum Force 0.008747 0.000450 NO RMS Force 0.002341 0.000300 NO Maximum Displacement 0.021660 0.001800 NO RMS Displacement 0.007237 0.001200 NO Predicted change in Energy=-3.808355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.836127 -2.237412 -0.609154 2 1 0 0.696976 -2.432361 -0.608240 3 1 0 1.794872 -0.141190 -0.609354 4 1 0 0.697281 2.150030 -0.611126 5 1 0 -1.835961 1.955315 -0.611830 6 1 0 -3.271316 -0.140912 -0.610881 7 7 0 0.784175 -0.141172 -0.609642 8 7 0 -1.330775 -1.362149 -0.609535 9 7 0 -1.330596 1.080020 -0.611111 10 5 0 0.099888 -1.398035 -0.609035 11 5 0 -2.077023 -0.141053 -0.610567 12 5 0 0.100000 1.115824 -0.610660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540594 0.000000 3 H 4.192649 2.540638 0.000000 4 H 5.066341 4.582392 2.540551 0.000000 5 H 4.192728 5.066309 4.192647 2.540714 0.000000 6 H 2.540686 4.582367 5.066189 4.582377 2.540554 7 N 3.355623 2.292848 1.010698 2.292850 3.355648 8 N 1.010676 2.292843 3.355654 4.055665 3.355710 9 N 3.355730 4.055598 3.355579 2.292860 1.010710 10 B 2.110145 1.194297 2.110126 3.598006 3.872012 11 B 2.110155 3.597939 3.871895 3.598030 2.110183 12 B 3.872051 3.598055 2.110137 1.194290 2.110140 6 7 8 9 10 6 H 0.000000 7 N 4.055491 0.000000 8 N 2.292841 2.442088 0.000000 9 N 2.292830 2.442042 2.442170 0.000000 10 B 3.597969 1.431067 1.431113 2.861301 0.000000 11 B 1.194293 2.861197 1.431070 1.431144 2.513751 12 B 3.597938 1.431131 2.861375 1.431044 2.513859 11 12 11 B 0.000000 12 B 2.513795 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 2.276168 -0.823827 -0.000019 2 1 0 2.023656 1.704188 -0.000040 3 1 0 -0.424603 2.383063 -0.000034 4 1 0 -2.487708 0.900499 0.000014 5 1 0 -1.851552 -1.559284 -0.000005 6 1 0 0.463994 -2.604588 0.000057 7 7 0 -0.247292 1.388040 0.000001 8 7 0 1.325817 -0.479880 0.000000 9 7 0 -1.078501 -0.908187 -0.000009 10 5 0 1.110134 0.934887 0.000020 11 5 0 0.254592 -1.428796 -0.000011 12 5 0 -1.364750 0.493936 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2656889 5.2651883 2.6327193 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 197.6844532195 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 58756 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684581447 A.U. after 12 cycles Convg = 0.9477D-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 0.000425879 0.000756744 0.000000650 2 1 0.000192137 -0.000325299 0.000003209 3 1 -0.000889097 -0.000011464 0.000001121 4 1 0.000185992 0.000330565 -0.000000215 5 1 0.000442940 -0.000779640 0.000000946 6 1 -0.000380338 -0.000001741 -0.000003427 7 7 0.000472739 0.000024559 0.000002041 8 7 -0.000205673 -0.000385709 0.000000442 9 7 -0.000290353 0.000305297 -0.000000470 10 5 -0.000362790 0.000671292 -0.000009411 11 5 0.000719966 0.000032787 0.000006607 12 5 -0.000311402 -0.000617391 -0.000001493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000889097 RMS 0.000370908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000896659 RMS 0.000263048 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= -3.42D-04 DEPred=-3.81D-04 R= 8.97D-01 SS= 1.41D+00 RLast= 4.52D-02 DXNew= 9.1881D-01 1.3559D-01 Trust test= 8.97D-01 RLast= 4.52D-02 DXMaxT set to 5.46D-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 --- 0.21571 0.22000 0.22002 0.27711 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46328 0.46441 0.46461 0.46465 0.49172 RFO step: Lambda=-5.51271545D-06 EMin= 2.28422229D-02 Quartic linear search produced a step of -0.06076. Iteration 1 RMS(Cart)= 0.00071548 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90990 -0.00087 -0.00121 -0.00063 -0.00184 1.90806 R2 2.25689 0.00038 -0.00094 0.00205 0.00111 2.25800 R3 1.90994 -0.00089 -0.00121 -0.00068 -0.00190 1.90805 R4 2.25688 0.00038 -0.00094 0.00205 0.00111 2.25799 R5 1.90997 -0.00090 -0.00121 -0.00070 -0.00192 1.90805 R6 2.25689 0.00038 -0.00094 0.00206 0.00112 2.25800 R7 2.70432 -0.00040 -0.00022 -0.00059 -0.00082 2.70350 R8 2.70445 -0.00041 -0.00022 -0.00062 -0.00085 2.70360 R9 2.70441 -0.00038 -0.00022 -0.00057 -0.00079 2.70362 R10 2.70433 -0.00040 -0.00023 -0.00061 -0.00084 2.70349 R11 2.70447 -0.00044 -0.00022 -0.00070 -0.00092 2.70355 R12 2.70428 -0.00033 -0.00023 -0.00045 -0.00069 2.70360 A1 2.06934 -0.00002 0.00008 -0.00016 -0.00008 2.06926 A2 2.06927 0.00001 0.00007 0.00004 0.00011 2.06937 A3 2.14458 0.00001 -0.00014 0.00012 -0.00002 2.14455 A4 2.06933 0.00000 0.00008 -0.00002 0.00005 2.06939 A5 2.06942 -0.00003 0.00008 -0.00019 -0.00012 2.06930 A6 2.14444 0.00003 -0.00015 0.00021 0.00006 2.14450 A7 2.06931 -0.00004 0.00007 -0.00019 -0.00012 2.06918 A8 2.06938 -0.00003 0.00007 -0.00018 -0.00011 2.06927 A9 2.14450 0.00007 -0.00014 0.00037 0.00024 2.14473 A10 2.11949 0.00000 -0.00007 0.00006 -0.00001 2.11948 A11 2.11941 0.00000 -0.00008 0.00004 -0.00004 2.11938 A12 2.04428 0.00000 0.00015 -0.00010 0.00005 2.04433 A13 2.11948 0.00003 -0.00007 0.00019 0.00012 2.11960 A14 2.11936 0.00002 -0.00007 0.00014 0.00007 2.11942 A15 2.04435 -0.00005 0.00015 -0.00033 -0.00018 2.04417 A16 2.11941 0.00002 -0.00007 0.00013 0.00006 2.11947 A17 2.11955 0.00003 -0.00007 0.00014 0.00008 2.11963 A18 2.04423 -0.00005 0.00014 -0.00028 -0.00014 2.04409 D1 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D2 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D3 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D4 0.00004 0.00000 0.00000 -0.00008 -0.00007 -0.00004 D5 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D6 3.14154 0.00000 -0.00001 0.00005 0.00004 3.14158 D7 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D8 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D9 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D10 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D11 -3.14153 0.00000 0.00000 -0.00008 -0.00008 3.14158 D12 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D13 0.00010 0.00000 0.00001 -0.00008 -0.00008 0.00002 D14 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D15 -3.14151 0.00000 0.00000 -0.00007 -0.00007 -3.14158 D16 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D17 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D18 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D19 3.14151 0.00000 0.00000 0.00005 0.00004 3.14156 D20 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D21 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 D22 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D23 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14155 D24 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002647 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-4.031119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.835464 -2.236134 -0.609145 2 1 0 0.697041 -2.432432 -0.608232 3 1 0 1.793499 -0.141263 -0.609327 4 1 0 0.697383 2.150229 -0.611127 5 1 0 -1.835242 1.953914 -0.611833 6 1 0 -3.271558 -0.140881 -0.610887 7 7 0 0.783804 -0.141127 -0.609645 8 7 0 -1.330564 -1.361732 -0.609539 9 7 0 -1.330371 1.079506 -0.611110 10 5 0 0.099683 -1.397585 -0.609082 11 5 0 -2.076674 -0.141072 -0.610537 12 5 0 0.099857 1.115483 -0.610671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540102 0.000000 3 H 4.190210 2.540015 0.000000 4 H 5.065125 4.582661 2.540160 0.000000 5 H 4.190049 5.064830 4.190172 2.540222 0.000000 6 H 2.540167 4.582684 5.065057 4.582758 2.539916 7 N 3.354046 2.292948 1.009695 2.292985 3.353894 8 N 1.009704 2.292942 3.354000 4.055421 3.353836 9 N 3.353891 4.055134 3.353930 2.293084 1.009696 10 B 2.109018 1.194883 2.108876 3.597809 3.869947 11 B 2.108902 3.597754 3.870174 3.597979 2.108853 12 B 3.870247 3.597824 2.108990 1.194878 2.108928 6 7 8 9 10 6 H 0.000000 7 N 4.055362 0.000000 8 N 2.293018 2.441400 0.000000 9 N 2.292935 2.441246 2.441238 0.000000 10 B 3.597856 1.430633 1.430696 2.860251 0.000000 11 B 1.194884 2.860479 1.430626 1.430657 2.513037 12 B 3.597901 1.430683 2.860543 1.430681 2.513069 11 12 11 B 0.000000 12 B 2.513209 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 2.059692 1.269001 -0.000006 2 1 0 -0.075653 2.644653 -0.000011 3 1 0 -2.128806 1.149248 0.000013 4 1 0 -2.252665 -1.387890 0.000017 5 1 0 0.069272 -2.418103 -0.000022 6 1 0 2.328222 -1.256933 0.000038 7 7 0 -1.240348 0.669534 0.000010 8 7 0 1.200053 0.739356 0.000000 9 7 0 0.040324 -1.408822 -0.000014 10 5 0 -0.041523 1.450257 -0.000014 11 5 0 1.276825 -0.689209 0.000013 12 5 0 -1.235355 -0.761140 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688998 5.2681273 2.6342568 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 197.7453063424 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=27462484. SCF Done: E(RB3LYP) = -242.684597886 A.U. after 11 cycles Convg = 0.1439D-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 0.000013116 -0.000004658 0.000000444 2 1 0.000060128 -0.000099964 -0.000000870 3 1 0.000007167 0.000003591 0.000000135 4 1 0.000049134 0.000101349 -0.000000656 5 1 0.000002498 0.000008594 0.000000478 6 1 -0.000114306 -0.000004745 -0.000000169 7 7 -0.000051787 0.000027328 -0.000001699 8 7 0.000018353 -0.000012499 -0.000000666 9 7 0.000030358 0.000017618 0.000000867 10 5 -0.000120386 0.000140530 0.000002824 11 5 0.000218461 0.000029000 -0.000001524 12 5 -0.000112737 -0.000206144 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218461 RMS 0.000071279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116634 RMS 0.000035862 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= -1.64D-05 DEPred=-4.03D-06 R= 4.08D+00 SS= 1.41D+00 RLast= 4.32D-03 DXNew= 9.1881D-01 1.2953D-02 Trust test= 4.08D+00 RLast= 4.32D-03 DXMaxT set to 5.46D-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 0.15995 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.21733 0.21996 0.22068 0.25989 0.33713 Eigenvalues --- 0.33719 0.33723 0.33724 0.42068 0.42298 Eigenvalues --- 0.43668 0.46444 0.46461 0.46531 0.49704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.28294983D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07689 -0.07689 Iteration 1 RMS(Cart)= 0.00010371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90806 0.00000 -0.00014 0.00010 -0.00005 1.90802 R2 2.25800 0.00012 0.00009 0.00036 0.00045 2.25845 R3 1.90805 0.00001 -0.00015 0.00013 -0.00002 1.90803 R4 2.25799 0.00011 0.00009 0.00035 0.00044 2.25843 R5 1.90805 0.00001 -0.00015 0.00013 -0.00002 1.90803 R6 2.25800 0.00011 0.00009 0.00036 0.00044 2.25845 R7 2.70350 -0.00004 -0.00006 -0.00003 -0.00009 2.70342 R8 2.70360 -0.00007 -0.00007 -0.00010 -0.00017 2.70343 R9 2.70362 -0.00008 -0.00006 -0.00012 -0.00018 2.70344 R10 2.70349 -0.00002 -0.00006 0.00003 -0.00004 2.70345 R11 2.70355 -0.00004 -0.00007 -0.00004 -0.00011 2.70344 R12 2.70360 -0.00009 -0.00005 -0.00016 -0.00022 2.70338 A1 2.06926 0.00000 -0.00001 0.00002 0.00001 2.06927 A2 2.06937 -0.00001 0.00001 -0.00004 -0.00004 2.06934 A3 2.14455 0.00000 0.00000 0.00002 0.00002 2.14458 A4 2.06939 0.00000 0.00000 -0.00004 -0.00004 2.06935 A5 2.06930 0.00003 -0.00001 0.00015 0.00015 2.06945 A6 2.14450 -0.00003 0.00000 -0.00011 -0.00011 2.14439 A7 2.06918 0.00003 -0.00001 0.00014 0.00013 2.06931 A8 2.06927 0.00001 -0.00001 0.00006 0.00006 2.06933 A9 2.14473 -0.00004 0.00002 -0.00020 -0.00019 2.14455 A10 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11946 A11 2.11938 0.00000 0.00000 0.00003 0.00003 2.11941 A12 2.04433 0.00000 0.00000 -0.00002 -0.00001 2.04432 A13 2.11960 -0.00002 0.00001 -0.00014 -0.00013 2.11946 A14 2.11942 -0.00001 0.00001 -0.00005 -0.00005 2.11937 A15 2.04417 0.00004 -0.00001 0.00019 0.00018 2.04435 A16 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A17 2.11963 -0.00002 0.00001 -0.00013 -0.00012 2.11951 A18 2.04409 0.00003 -0.00001 0.00012 0.00011 2.04419 D1 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 D2 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D4 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00000 D5 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 3.14158 0.00000 0.00000 -0.00001 0.00000 3.14158 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 D10 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D11 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D12 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 D14 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D15 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D16 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D17 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D18 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D19 3.14156 0.00000 0.00000 0.00001 0.00002 3.14157 D20 -0.00004 0.00000 0.00000 0.00004 0.00003 -0.00001 D21 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D24 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.206131D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,10) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,7) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,12) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,9) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,11) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,11) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4307 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(3,7,10) 118.5598 -DE/DX = 0.0 ! ! A2 A(3,7,12) 118.5663 -DE/DX = 0.0 ! ! A3 A(10,7,12) 122.8739 -DE/DX = 0.0 ! ! A4 A(1,8,10) 118.5672 -DE/DX = 0.0 ! ! A5 A(1,8,11) 118.5621 -DE/DX = 0.0 ! ! A6 A(10,8,11) 122.8707 -DE/DX = 0.0 ! ! A7 A(5,9,11) 118.5554 -DE/DX = 0.0 ! ! A8 A(5,9,12) 118.5605 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.884 -DE/DX = 0.0 ! ! A10 A(2,10,7) 121.437 -DE/DX = 0.0 ! ! A11 A(2,10,8) 121.4314 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1316 -DE/DX = 0.0 ! ! A13 A(6,11,8) 121.4439 -DE/DX = 0.0 ! ! A14 A(6,11,9) 121.4339 -DE/DX = 0.0 ! ! A15 A(8,11,9) 117.1222 -DE/DX = 0.0 ! ! A16 A(4,12,7) 121.4367 -DE/DX = 0.0 ! ! A17 A(4,12,9) 121.4457 -DE/DX = 0.0 ! ! A18 A(7,12,9) 117.1176 -DE/DX = 0.0 ! ! D1 D(3,7,10,2) 0.0011 -DE/DX = 0.0 ! ! D2 D(3,7,10,8) -180.0008 -DE/DX = 0.0 ! ! D3 D(12,7,10,2) 179.9997 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) -0.0022 -DE/DX = 0.0 ! ! D5 D(3,7,12,4) -0.0012 -DE/DX = 0.0 ! ! D6 D(3,7,12,9) 179.9995 -DE/DX = 0.0 ! ! D7 D(10,7,12,4) 180.0002 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0009 -DE/DX = 0.0 ! ! D9 D(1,8,10,2) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,8,10,7) 180.0007 -DE/DX = 0.0 ! ! D11 D(11,8,10,2) -180.0008 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0011 -DE/DX = 0.0 ! ! D13 D(1,8,11,6) 0.0011 -DE/DX = 0.0 ! ! D14 D(1,8,11,9) -179.9984 -DE/DX = 0.0 ! ! D15 D(10,8,11,6) -179.9993 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.0012 -DE/DX = 0.0 ! ! D17 D(5,9,11,6) -0.0006 -DE/DX = 0.0 ! ! D18 D(5,9,11,8) 179.9989 -DE/DX = 0.0 ! ! D19 D(12,9,11,6) 179.9979 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) -0.0026 -DE/DX = 0.0 ! ! D21 D(5,9,12,4) 0.0008 -DE/DX = 0.0 ! ! D22 D(5,9,12,7) 180.0 -DE/DX = 0.0 ! ! D23 D(11,9,12,4) -179.9977 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) 0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.835464 -2.236134 -0.609145 2 1 0 0.697041 -2.432432 -0.608232 3 1 0 1.793499 -0.141263 -0.609327 4 1 0 0.697383 2.150229 -0.611127 5 1 0 -1.835242 1.953914 -0.611833 6 1 0 -3.271558 -0.140881 -0.610887 7 7 0 0.783804 -0.141127 -0.609645 8 7 0 -1.330564 -1.361732 -0.609539 9 7 0 -1.330371 1.079506 -0.611110 10 5 0 0.099683 -1.397585 -0.609082 11 5 0 -2.076674 -0.141072 -0.610537 12 5 0 0.099857 1.115483 -0.610671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540102 0.000000 3 H 4.190210 2.540015 0.000000 4 H 5.065125 4.582661 2.540160 0.000000 5 H 4.190049 5.064830 4.190172 2.540222 0.000000 6 H 2.540167 4.582684 5.065057 4.582758 2.539916 7 N 3.354046 2.292948 1.009695 2.292985 3.353894 8 N 1.009704 2.292942 3.354000 4.055421 3.353836 9 N 3.353891 4.055134 3.353930 2.293084 1.009696 10 B 2.109018 1.194883 2.108876 3.597809 3.869947 11 B 2.108902 3.597754 3.870174 3.597979 2.108853 12 B 3.870247 3.597824 2.108990 1.194878 2.108928 6 7 8 9 10 6 H 0.000000 7 N 4.055362 0.000000 8 N 2.293018 2.441400 0.000000 9 N 2.292935 2.441246 2.441238 0.000000 10 B 3.597856 1.430633 1.430696 2.860251 0.000000 11 B 1.194884 2.860479 1.430626 1.430657 2.513037 12 B 3.597901 1.430683 2.860543 1.430681 2.513069 11 12 11 B 0.000000 12 B 2.513209 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 2.059692 1.269001 -0.000006 2 1 0 -0.075653 2.644653 -0.000011 3 1 0 -2.128806 1.149248 0.000013 4 1 0 -2.252665 -1.387890 0.000017 5 1 0 0.069272 -2.418103 -0.000022 6 1 0 2.328222 -1.256933 0.000038 7 7 0 -1.240348 0.669534 0.000010 8 7 0 1.200053 0.739356 0.000000 9 7 0 0.040324 -1.408822 -0.000014 10 5 0 -0.041523 1.450257 -0.000014 11 5 0 1.276825 -0.689209 0.000013 12 5 0 -1.235355 -0.761140 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688998 5.2681273 2.6342568 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 Alpha occ. eigenvalues -- -0.52456 -0.52454 -0.43402 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31996 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02423 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16904 0.19644 0.19645 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45495 0.45496 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55302 0.55306 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76389 0.76395 0.79018 0.79020 0.83804 Alpha virt. eigenvalues -- 0.83805 0.87428 0.88028 0.88502 0.88913 Alpha virt. eigenvalues -- 0.88914 1.02090 1.07219 1.07222 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12902 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31034 1.42167 Alpha virt. eigenvalues -- 1.42176 1.49853 1.66269 1.74472 1.74473 Alpha virt. eigenvalues -- 1.80266 1.80268 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93280 1.93286 1.98915 2.14869 2.14875 Alpha virt. eigenvalues -- 2.29923 2.32519 2.33075 2.33076 2.34735 Alpha virt. eigenvalues -- 2.34736 2.35663 2.37693 2.37695 2.44116 Alpha virt. eigenvalues -- 2.47246 2.49614 2.49622 2.59840 2.59841 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73532 2.90057 2.90061 Alpha virt. eigenvalues -- 2.90136 3.11337 3.14828 3.14830 3.15246 Alpha virt. eigenvalues -- 3.44224 3.44227 3.56577 3.62911 3.62914 Alpha virt. eigenvalues -- 4.02035 4.16619 4.16624 4.31309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455270 -0.003446 -0.000107 0.000008 -0.000108 -0.003445 2 H -0.003446 0.779587 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455293 -0.003443 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003443 0.779555 -0.003445 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003445 0.455301 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779585 7 N 0.002242 -0.037335 0.356197 -0.037331 0.002242 -0.000062 8 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037323 9 N 0.002243 -0.000062 0.002242 -0.037317 0.356193 -0.037331 10 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 11 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 12 B 0.000831 0.002907 -0.030037 0.383123 -0.030044 0.002908 7 8 9 10 11 12 1 H 0.002242 0.356206 0.002243 -0.030036 -0.030045 0.000831 2 H -0.037335 -0.037336 -0.000062 0.383129 0.002908 0.002907 3 H 0.356197 0.002241 0.002242 -0.030052 0.000832 -0.030037 4 H -0.037331 -0.000062 -0.037317 0.002907 0.002907 0.383123 5 H 0.002242 0.002242 0.356193 0.000833 -0.030047 -0.030044 6 H -0.000062 -0.037323 -0.037331 0.002906 0.383118 0.002908 7 N 6.334996 -0.026637 -0.026636 0.460208 -0.017040 0.460147 8 N -0.026637 6.335002 -0.026659 0.460186 0.460193 -0.017026 9 N -0.026636 -0.026659 6.334981 -0.017046 0.460188 0.460201 10 B 0.460208 0.460186 -0.017046 3.477730 -0.009012 -0.009018 11 B -0.017040 0.460193 0.460188 -0.009012 3.477682 -0.009030 12 B 0.460147 -0.017026 0.460201 -0.009018 -0.009030 3.477636 Mulliken atomic charges: 1 1 H 0.250387 2 H -0.086718 3 H 0.250380 4 H -0.086704 5 H 0.250379 6 H -0.086723 7 N -0.470991 8 N -0.471027 9 N -0.470995 10 B 0.307265 11 B 0.307346 12 B 0.307402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220612 8 N -0.220640 9 N -0.220617 10 B 0.220548 11 B 0.220623 12 B 0.220698 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2420 YY= -33.2441 ZZ= -36.8213 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1938 YY= 1.1917 ZZ= -2.3855 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2332 YYY= -14.3371 ZZZ= 0.0000 XYY= 1.2332 XXY= 14.3385 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8716 YYYY= -303.8526 ZZZZ= -36.6051 XXXY= 0.0030 XXXZ= -0.0005 YYYX= -0.0016 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2849 XXZZ= -61.7557 YYZZ= -61.7509 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.977453063424D+02 E-N=-9.594932492425D+02 KE= 2.403800901409D+02 1|1|UNPC-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|AJG110|25-Feb-2013|0|| # opt b3lyp/6-31g(d,p) geom=connectivity||Borazine_optimisation||0,1|H ,-1.8354643766,-2.2361336524,-0.6091451559|H,0.6970410908,-2.432431649 3,-0.6082318853|H,1.793499346,-0.1412633225,-0.6093265472|H,0.69738267 26,2.1502286673,-0.6111268307|H,-1.8352423532,1.9539144673,-0.61183323 2|H,-3.2715577768,-0.1408810274,-0.6108869366|N,0.7838044911,-0.141126 5079,-0.6096454976|N,-1.3305644778,-1.3617318652,-0.6095387077|N,-1.33 03709734,1.0795055055,-0.6111098337|B,0.0996825226,-1.3975846855,-0.60 90820444|B,-2.0766742316,-0.1410720012,-0.6105372394|B,0.0998574664,1. 1154833512,-0.6106708495||Version=EM64W-G09RevC.01|State=1-A|HF=-242.6 845979|RMSD=1.439e-009|RMSF=7.128e-005|Dipole=0.0000195,0.0001167,-0.0 000142|Quadrupole=0.887084,0.8864614,-1.7735455,0.0007182,0.0008619,-0 .0017042|PG=C01 [X(B3H6N3)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 2 minutes 36.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 15:54:18 2013.