Entering Link 1 = C:\G09W\l1.exe PID= 4592. 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 20-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\Mini Project\KM_BO.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 optimization --------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 0.00762 -0.37855 0.00045 H 2.50205 -0.37874 0.00132 H 3.74976 1.7816 0.00063 H 2.50262 3.94217 -0.00126 H 0.00747 3.94223 -0.00263 H -1.23961 1.78193 -0.00086 B 0.55738 0.57377 0. B 0.5576 2.98995 -0.00168 B 2.65008 1.78152 0. N -0.14 1.78175 -0.00068 N 1.95242 2.99003 -0.0012 N 1.95254 0.57377 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0996 estimate D2E/DX2 ! ! R2 R(2,12) 1.0997 estimate D2E/DX2 ! ! R3 R(3,9) 1.0997 estimate D2E/DX2 ! ! R4 R(4,11) 1.0997 estimate D2E/DX2 ! ! R5 R(5,8) 1.0998 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3948 estimate D2E/DX2 ! ! R8 R(7,12) 1.3952 estimate D2E/DX2 ! ! R9 R(8,10) 1.3951 estimate D2E/DX2 ! ! R10 R(8,11) 1.3948 estimate D2E/DX2 ! ! R11 R(9,11) 1.3954 estimate D2E/DX2 ! ! R12 R(9,12) 1.3947 estimate D2E/DX2 ! ! A1 A(1,7,10) 120.0043 estimate D2E/DX2 ! ! A2 A(1,7,12) 119.9972 estimate D2E/DX2 ! ! A3 A(10,7,12) 119.9985 estimate D2E/DX2 ! ! A4 A(5,8,10) 119.984 estimate D2E/DX2 ! ! A5 A(5,8,11) 120.0113 estimate D2E/DX2 ! ! A6 A(10,8,11) 120.0047 estimate D2E/DX2 ! ! A7 A(3,9,11) 119.993 estimate D2E/DX2 ! ! A8 A(3,9,12) 120.0128 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.9942 estimate D2E/DX2 ! ! A10 A(6,10,7) 120.008 estimate D2E/DX2 ! ! A11 A(6,10,8) 119.992 estimate D2E/DX2 ! ! A12 A(7,10,8) 120.0 estimate D2E/DX2 ! ! A13 A(4,11,8) 120.0249 estimate D2E/DX2 ! ! A14 A(4,11,9) 119.9811 estimate D2E/DX2 ! ! A15 A(8,11,9) 119.994 estimate D2E/DX2 ! ! A16 A(2,12,7) 119.9808 estimate D2E/DX2 ! ! A17 A(2,12,9) 120.0106 estimate D2E/DX2 ! ! A18 A(7,12,9) 120.0086 estimate D2E/DX2 ! ! D1 D(1,7,10,6) -0.0056 estimate D2E/DX2 ! ! D2 D(1,7,10,8) -179.9798 estimate D2E/DX2 ! ! D3 D(12,7,10,6) 179.9892 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0149 estimate D2E/DX2 ! ! D5 D(1,7,12,2) -0.052 estimate D2E/DX2 ! ! D6 D(1,7,12,9) -179.9729 estimate D2E/DX2 ! ! D7 D(10,7,12,2) 179.9532 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0323 estimate D2E/DX2 ! ! D9 D(5,8,10,6) 0.0007 estimate D2E/DX2 ! ! D10 D(5,8,10,7) 179.975 estimate D2E/DX2 ! ! D11 D(11,8,10,6) 179.9881 estimate D2E/DX2 ! ! D12 D(11,8,10,7) -0.0376 estimate D2E/DX2 ! ! D13 D(5,8,11,4) 0.0311 estimate D2E/DX2 ! ! D14 D(5,8,11,9) -179.9995 estimate D2E/DX2 ! ! D15 D(10,8,11,4) -179.9563 estimate D2E/DX2 ! ! D16 D(10,8,11,9) 0.0131 estimate D2E/DX2 ! ! D17 D(3,9,11,4) -0.0151 estimate D2E/DX2 ! ! D18 D(3,9,11,8) -179.9846 estimate D2E/DX2 ! ! D19 D(12,9,11,4) -179.9964 estimate D2E/DX2 ! ! D20 D(12,9,11,8) 0.0341 estimate D2E/DX2 ! ! D21 D(3,9,12,2) 0.041 estimate D2E/DX2 ! ! D22 D(3,9,12,7) 179.9619 estimate D2E/DX2 ! ! D23 D(11,9,12,2) -179.9777 estimate D2E/DX2 ! ! D24 D(11,9,12,7) -0.0568 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.007618 -0.378547 0.000450 2 1 0 2.502045 -0.378743 0.001315 3 1 0 3.749755 1.781601 0.000634 4 1 0 2.502621 3.942173 -0.001258 5 1 0 0.007474 3.942233 -0.002631 6 1 0 -1.239609 1.781929 -0.000862 7 5 0 0.557377 0.573770 0.000000 8 5 0 0.557596 2.989952 -0.001678 9 5 0 2.650075 1.781521 0.000000 10 7 0 -0.140005 1.781746 -0.000682 11 7 0 1.952421 2.990030 -0.001199 12 7 0 1.952537 0.573770 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 B 1.099610 2.165414 3.413229 3.889745 3.413055 8 B 3.413102 3.889601 3.413209 2.165606 1.099761 9 B 3.412986 2.165330 1.099680 2.165678 3.413506 10 N 2.165331 3.412938 3.889760 3.413344 2.165516 11 N 3.889675 3.413316 2.165806 1.099680 2.165528 12 N 2.165553 1.099655 2.165375 3.413024 3.889707 6 7 8 9 10 6 H 0.000000 7 B 2.165365 0.000000 8 B 2.165471 2.416183 0.000000 9 B 3.889684 2.416205 2.416356 0.000000 10 N 1.099604 1.394829 1.395138 2.790080 0.000000 11 N 3.412999 2.790065 1.394825 1.395427 2.416236 12 N 3.413128 1.395160 2.789946 1.394712 2.416183 11 12 11 N 0.000000 12 N 2.416260 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.349618 -2.469985 0.000018 2 1 0 1.964136 -1.537940 0.000271 3 1 0 2.314064 0.932165 0.000591 4 1 0 0.349839 2.470098 0.000312 5 1 0 -1.964532 1.537657 -0.000448 6 1 0 -2.313893 -0.932176 0.000320 7 5 0 -0.195598 -1.381215 0.000010 8 5 0 -1.098381 0.859973 -0.000207 9 5 0 1.294097 0.521114 0.000227 10 7 0 -1.293898 -0.521397 0.000230 11 7 0 0.195346 1.381325 -0.000070 12 7 0 1.098468 -0.859810 -0.000333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5035335 5.5033090 2.7517107 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted 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 201.4998965763 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) = -242.643827076 A.U. after 12 cycles Convg = 0.5698D-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 -- -14.31518 -14.31518 -14.31516 -6.72241 -6.72239 Alpha occ. eigenvalues -- -6.72238 -0.89037 -0.82754 -0.82749 -0.53976 Alpha occ. eigenvalues -- -0.52467 -0.52462 -0.43622 -0.43199 -0.43198 Alpha occ. eigenvalues -- -0.38971 -0.36795 -0.31465 -0.31458 -0.27704 Alpha occ. eigenvalues -- -0.27700 Alpha virt. eigenvalues -- 0.03659 0.03664 0.05602 0.09772 0.09774 Alpha virt. eigenvalues -- 0.13941 0.18923 0.21994 0.21997 0.25081 Alpha virt. eigenvalues -- 0.29744 0.29746 0.31250 0.36644 0.36647 Alpha virt. eigenvalues -- 0.42461 0.42467 0.42995 0.47724 0.48273 Alpha virt. eigenvalues -- 0.48275 0.58166 0.58172 0.68621 0.71746 Alpha virt. eigenvalues -- 0.78014 0.78014 0.79155 0.79156 0.80880 Alpha virt. eigenvalues -- 0.80882 0.82751 0.89473 0.92625 0.92921 Alpha virt. eigenvalues -- 0.92923 1.02327 1.09151 1.09155 1.10403 Alpha virt. eigenvalues -- 1.10580 1.22396 1.23332 1.23336 1.29132 Alpha virt. eigenvalues -- 1.29136 1.30194 1.31428 1.31432 1.45581 Alpha virt. eigenvalues -- 1.45589 1.51665 1.69797 1.78304 1.78313 Alpha virt. eigenvalues -- 1.88301 1.88310 1.88337 1.88340 1.94703 Alpha virt. eigenvalues -- 1.94932 1.94934 2.01129 2.18251 2.18270 Alpha virt. eigenvalues -- 2.28916 2.28923 2.29464 2.34590 2.38504 Alpha virt. eigenvalues -- 2.38508 2.38849 2.40596 2.40599 2.49016 Alpha virt. eigenvalues -- 2.54051 2.54062 2.54243 2.55869 2.55871 Alpha virt. eigenvalues -- 2.72624 2.77341 2.77349 2.91698 2.93562 Alpha virt. eigenvalues -- 2.93575 3.16904 3.16906 3.17971 3.21030 Alpha virt. eigenvalues -- 3.50213 3.50227 3.61408 3.61417 3.64332 Alpha virt. eigenvalues -- 4.11382 4.19283 4.19290 4.26971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.798125 -0.005332 -0.000221 0.000014 -0.000221 -0.005337 2 H -0.005332 0.470705 -0.005338 -0.000093 0.000014 -0.000093 3 H -0.000221 -0.005338 0.798078 -0.005326 -0.000221 0.000014 4 H 0.000014 -0.000093 -0.005326 0.470679 -0.005331 -0.000093 5 H -0.000221 0.000014 -0.000221 -0.005331 0.798201 -0.005329 6 H -0.005337 -0.000093 0.000014 -0.000093 -0.005329 0.470673 7 B 0.380287 -0.029165 0.004376 0.001017 0.004384 -0.029181 8 B 0.004380 0.001016 0.004378 -0.029166 0.380280 -0.029157 9 B 0.004380 -0.029180 0.380294 -0.029155 0.004378 0.001016 10 N -0.045344 0.002078 -0.000057 0.002079 -0.045392 0.342416 11 N -0.000057 0.002080 -0.045348 0.342385 -0.045345 0.002077 12 N -0.045359 0.342396 -0.045322 0.002077 -0.000057 0.002080 7 8 9 10 11 12 1 H 0.380287 0.004380 0.004380 -0.045344 -0.000057 -0.045359 2 H -0.029165 0.001016 -0.029180 0.002078 0.002080 0.342396 3 H 0.004376 0.004378 0.380294 -0.000057 -0.045348 -0.045322 4 H 0.001017 -0.029166 -0.029155 0.002079 0.342385 0.002077 5 H 0.004384 0.380280 0.004378 -0.045392 -0.045345 -0.000057 6 H -0.029181 -0.029157 0.001016 0.342416 0.002077 0.002080 7 B 3.484366 -0.011238 -0.011236 0.479395 -0.022886 0.479091 8 B -0.011238 3.484235 -0.011215 0.479065 0.479375 -0.022885 9 B -0.011236 -0.011215 3.484354 -0.022891 0.479009 0.479429 10 N 0.479395 0.479065 -0.022891 6.286928 -0.020927 -0.020940 11 N -0.022886 0.479375 0.479009 -0.020927 6.287180 -0.020949 12 N 0.479091 -0.022885 0.479429 -0.020940 -0.020949 6.286725 Mulliken atomic charges: 1 1 H -0.085316 2 H 0.250911 3 H -0.085309 4 H 0.250913 5 H -0.085361 6 H 0.250914 7 B 0.270791 8 B 0.270932 9 B 0.270816 10 N -0.436411 11 N -0.436594 12 N -0.436286 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.185474 8 B 0.185571 9 B 0.185508 10 N -0.185497 11 N -0.185681 12 N -0.185375 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= -0.0012 Z= 0.0014 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3466 YY= -32.3460 ZZ= -36.4059 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3529 YY= 1.3535 ZZ= -2.7064 XY= 0.0013 XZ= 0.0012 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.5150 YYY= 14.5108 ZZZ= 0.0006 XYY= 6.5205 XXY= -14.5166 XXZ= 0.0037 XZZ= 0.0003 YZZ= -0.0015 YYZ= 0.0058 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -278.6151 YYYY= -278.5812 ZZZZ= -35.7176 XXXY= 0.0076 XXXZ= -0.0090 YYYX= 0.0067 YYYZ= 0.0079 ZZZX= -0.0009 ZZZY= 0.0001 XXYY= -92.8653 XXZZ= -58.7366 YYZZ= -58.7350 XXYZ= -0.0066 YYXZ= 0.0011 ZZXY= 0.0004 N-N= 2.014998965763D+02 E-N=-9.674883263088D+02 KE= 2.408025740045D+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 -0.029334878 -0.050842593 0.000030572 2 1 -0.031056527 0.053861760 -0.000089252 3 1 0.058644400 0.000003452 0.000043426 4 1 -0.031151933 -0.053838995 -0.000006860 5 1 -0.029297084 0.050751752 -0.000051455 6 1 0.062167183 -0.000007133 0.000006334 7 5 0.002376367 0.003867811 -0.000009995 8 5 0.002105002 -0.003942876 0.000026804 9 5 -0.004519899 0.000399970 -0.000038154 10 7 -0.070751417 0.000157280 -0.000024872 11 7 0.035672935 0.060983124 0.000003017 12 7 0.035145853 -0.061393553 0.000110435 ------------------------------------------------------------------- Cartesian Forces: Max 0.070751417 RMS 0.032050765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062201921 RMS 0.023179926 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=-6.91459643D-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)= 0.04846179 RMS(Int)= 0.00021393 Iteration 2 RMS(Cart)= 0.00021823 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 0.05870 0.00000 0.10577 0.10577 2.18373 R2 2.07805 -0.06217 0.00000 -0.11204 -0.11204 1.96600 R3 2.07809 0.05864 0.00000 0.10569 0.10569 2.18378 R4 2.07809 -0.06220 0.00000 -0.11210 -0.11210 1.96599 R5 2.07825 0.05860 0.00000 0.10563 0.10563 2.18388 R6 2.07795 -0.06217 0.00000 -0.11201 -0.11201 1.96594 R7 2.63584 0.03143 0.00000 0.04311 0.04311 2.67895 R8 2.63647 0.03128 0.00000 0.04294 0.04294 2.67941 R9 2.63643 0.03127 0.00000 0.04292 0.04292 2.67935 R10 2.63584 0.03145 0.00000 0.04312 0.04312 2.67896 R11 2.63697 0.03105 0.00000 0.04265 0.04265 2.67963 R12 2.63562 0.03153 0.00000 0.04322 0.04322 2.67884 A1 2.09447 0.00581 0.00000 0.01470 0.01470 2.10917 A2 2.09435 0.00578 0.00000 0.01462 0.01462 2.10897 A3 2.09437 -0.01159 0.00000 -0.02932 -0.02932 2.06505 A4 2.09411 0.00579 0.00000 0.01468 0.01468 2.10879 A5 2.09459 0.00575 0.00000 0.01454 0.01454 2.10914 A6 2.09448 -0.01153 0.00000 -0.02922 -0.02922 2.06526 A7 2.09427 0.00579 0.00000 0.01468 0.01468 2.10896 A8 2.09462 0.00579 0.00000 0.01467 0.01467 2.10929 A9 2.09429 -0.01158 0.00000 -0.02935 -0.02935 2.06494 A10 2.09453 -0.00576 0.00000 -0.01459 -0.01459 2.07995 A11 2.09426 -0.00577 0.00000 -0.01462 -0.01462 2.07964 A12 2.09440 0.01153 0.00000 0.02921 0.02921 2.12360 A13 2.09483 -0.00583 0.00000 -0.01478 -0.01478 2.08005 A14 2.09407 -0.00576 0.00000 -0.01455 -0.01455 2.07951 A15 2.09429 0.01159 0.00000 0.02933 0.02933 2.12362 A16 2.09406 -0.00578 0.00000 -0.01463 -0.01463 2.07943 A17 2.09458 -0.00581 0.00000 -0.01472 -0.01472 2.07986 A18 2.09455 0.01159 0.00000 0.02935 0.02935 2.12390 D1 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D2 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D3 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D4 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D5 -0.00091 0.00001 0.00000 0.00008 0.00008 -0.00083 D6 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D7 3.14078 0.00001 0.00000 0.00007 0.00007 3.14085 D8 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 D9 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D10 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D11 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D12 -0.00066 0.00001 0.00000 0.00009 0.00009 -0.00056 D13 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D14 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D15 -3.14083 -0.00002 0.00000 -0.00010 -0.00010 -3.14093 D16 0.00023 -0.00001 0.00000 -0.00005 -0.00005 0.00018 D17 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00021 D18 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D19 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D20 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 D21 0.00072 -0.00001 0.00000 -0.00009 -0.00009 0.00062 D22 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D23 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D24 -0.00099 0.00001 0.00000 0.00011 0.00011 -0.00088 Item Value Threshold Converged? Maximum Force 0.062202 0.000450 NO RMS Force 0.023180 0.000300 NO Maximum Displacement 0.171115 0.001800 NO RMS Displacement 0.048535 0.001200 NO Predicted change in Energy=-3.520648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.037634 -0.457035 0.000497 2 1 0 2.477701 -0.336534 0.001267 3 1 0 3.840305 1.781695 0.000658 4 1 0 2.478221 3.899983 -0.001278 5 1 0 -0.037653 4.020586 -0.002670 6 1 0 -1.191011 1.781997 -0.000909 7 5 0 0.540050 0.543788 0.000024 8 5 0 0.540318 3.019836 -0.001667 9 5 0 2.684697 1.781619 0.000002 10 7 0 -0.150683 1.781766 -0.000707 11 7 0 1.957811 2.999139 -0.001186 12 7 0 1.957782 0.564599 0.000058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.518220 0.000000 3 H 4.477759 2.518647 0.000000 4 H 5.031216 4.236518 2.518417 0.000000 5 H 4.477622 5.031055 4.477857 2.518763 0.000000 6 H 2.518639 4.236464 5.031316 4.236641 2.518237 7 B 1.155580 2.128253 3.524784 3.875637 3.524468 8 B 3.524580 3.875395 3.524616 2.128410 1.155660 9 B 3.524579 2.128244 1.155609 2.128403 3.524793 10 N 2.241653 3.375737 3.990988 3.376090 2.241672 11 N 3.990857 3.375945 2.241864 1.040359 2.241703 12 N 2.241745 1.040365 2.241700 3.375744 3.990691 6 7 8 9 10 6 H 0.000000 7 B 2.128317 0.000000 8 B 2.128320 2.476049 0.000000 9 B 3.875708 2.476235 2.476196 0.000000 10 N 1.040328 1.417639 1.417851 2.835380 0.000000 11 N 3.375873 2.835278 1.417645 1.417998 2.434696 12 N 3.375938 1.417885 2.835031 1.417584 2.434568 11 12 11 N 0.000000 12 N 2.434540 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 -1.817627 -1.838335 0.000021 2 1 0 0.646183 -2.358982 0.000224 3 1 0 2.500954 -0.655042 0.000560 4 1 0 1.719933 1.739207 0.000260 5 1 0 -0.683319 2.493228 -0.000418 6 1 0 -2.366161 0.619846 0.000273 7 5 0 -1.005247 -1.016506 0.000011 8 5 0 -0.377725 1.378705 -0.000171 9 5 0 1.383023 -0.362362 0.000197 10 7 0 -1.359827 0.356074 0.000210 11 7 0 0.988286 0.999585 -0.000064 12 7 0 0.371510 -1.355531 -0.000303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3540211 5.3532675 2.6768222 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 199.1088960070 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) = -242.678849917 A.U. after 13 cycles Convg = 0.3178D-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 -0.010551503 -0.018281695 0.000013823 2 1 -0.012727004 0.022101804 -0.000045587 3 1 0.021088522 -0.000009170 0.000017738 4 1 -0.012784625 -0.022082079 -0.000007809 5 1 -0.010530792 0.018246414 -0.000016752 6 1 0.025486595 -0.000010062 0.000002621 7 5 0.000797929 0.001235340 -0.000009274 8 5 0.000664903 -0.001260485 0.000018043 9 5 -0.001552287 0.000215923 -0.000030864 10 7 -0.026924008 0.000092712 -0.000022719 11 7 0.013659102 0.023222412 0.000010015 12 7 0.013373168 -0.023471115 0.000070764 ------------------------------------------------------------------- Cartesian Forces: Max 0.026924008 RMS 0.012329239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025515960 RMS 0.008762190 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= 9.95D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.95D-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 0.22177 0.32676 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.34807 0.42221 Eigenvalues --- 0.42237 0.46440 0.46461 0.46468 0.46950 RFO step: Lambda=-1.63033760D-04 EMin= 2.28422165D-02 Quartic linear search produced a step of 0.59073. Iteration 1 RMS(Cart)= 0.02846869 RMS(Int)= 0.00006969 Iteration 2 RMS(Cart)= 0.00007551 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.18373 0.02111 0.06248 -0.00516 0.05732 2.24105 R2 1.96600 -0.02550 -0.06619 -0.00937 -0.07556 1.89045 R3 2.18378 0.02109 0.06243 -0.00516 0.05728 2.24106 R4 1.96599 -0.02552 -0.06622 -0.00938 -0.07560 1.89040 R5 2.18388 0.02107 0.06240 -0.00518 0.05722 2.24110 R6 1.96594 -0.02549 -0.06617 -0.00930 -0.07547 1.89047 R7 2.67895 0.01067 0.02546 -0.00395 0.02151 2.70047 R8 2.67941 0.01056 0.02537 -0.00415 0.02122 2.70063 R9 2.67935 0.01059 0.02535 -0.00404 0.02132 2.70067 R10 2.67896 0.01065 0.02547 -0.00407 0.02141 2.70037 R11 2.67963 0.01046 0.02520 -0.00420 0.02100 2.70062 R12 2.67884 0.01071 0.02553 -0.00395 0.02158 2.70043 A1 2.10917 0.00229 0.00868 0.00051 0.00919 2.11837 A2 2.10897 0.00228 0.00864 0.00055 0.00919 2.11815 A3 2.06505 -0.00457 -0.01732 -0.00106 -0.01838 2.04666 A4 2.10879 0.00228 0.00867 0.00052 0.00919 2.11798 A5 2.10914 0.00227 0.00859 0.00058 0.00917 2.11831 A6 2.06526 -0.00455 -0.01726 -0.00110 -0.01836 2.04690 A7 2.10896 0.00226 0.00867 0.00039 0.00906 2.11802 A8 2.10929 0.00224 0.00866 0.00022 0.00888 2.11817 A9 2.06494 -0.00450 -0.01734 -0.00060 -0.01794 2.04700 A10 2.07995 -0.00229 -0.00862 -0.00068 -0.00930 2.07065 A11 2.07964 -0.00228 -0.00864 -0.00052 -0.00916 2.07047 A12 2.12360 0.00456 0.01725 0.00121 0.01846 2.14207 A13 2.08005 -0.00229 -0.00873 -0.00053 -0.00926 2.07079 A14 2.07951 -0.00224 -0.00860 -0.00029 -0.00888 2.07063 A15 2.12362 0.00454 0.01733 0.00081 0.01814 2.14176 A16 2.07943 -0.00224 -0.00864 -0.00019 -0.00884 2.07059 A17 2.07986 -0.00228 -0.00869 -0.00055 -0.00924 2.07062 A18 2.12390 0.00452 0.01734 0.00074 0.01808 2.14198 D1 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00011 D2 -3.14128 0.00000 -0.00003 -0.00018 -0.00021 -3.14150 D3 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D4 0.00023 0.00000 -0.00002 -0.00015 -0.00017 0.00005 D5 -0.00083 0.00001 0.00005 0.00035 0.00039 -0.00043 D6 -3.14116 0.00000 -0.00003 -0.00020 -0.00022 -3.14139 D7 3.14085 0.00001 0.00004 0.00031 0.00035 3.14120 D8 0.00051 -0.00001 -0.00003 -0.00023 -0.00027 0.00025 D9 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 D10 3.14117 0.00000 0.00001 0.00014 0.00016 3.14133 D11 3.14144 0.00001 0.00003 0.00015 0.00018 -3.14156 D12 -0.00056 0.00001 0.00006 0.00033 0.00039 -0.00018 D13 0.00052 0.00000 -0.00001 -0.00016 -0.00017 0.00035 D14 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D15 -3.14093 -0.00001 -0.00006 -0.00034 -0.00040 -3.14133 D16 0.00018 -0.00001 -0.00003 -0.00014 -0.00017 0.00001 D17 -0.00021 0.00001 0.00003 0.00018 0.00022 0.00001 D18 -3.14131 0.00000 0.00001 -0.00002 -0.00002 -3.14133 D19 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D20 0.00053 -0.00001 -0.00004 -0.00022 -0.00026 0.00027 D21 0.00062 -0.00001 -0.00005 -0.00033 -0.00038 0.00024 D22 3.14096 0.00000 0.00002 0.00021 0.00024 3.14120 D23 -3.14121 0.00000 -0.00001 -0.00013 -0.00014 -3.14135 D24 -0.00088 0.00001 0.00007 0.00041 0.00048 -0.00040 Item Value Threshold Converged? Maximum Force 0.025516 0.000450 NO RMS Force 0.008762 0.000300 NO Maximum Displacement 0.092176 0.001800 NO RMS Displacement 0.028495 0.001200 NO Predicted change in Energy=-5.938688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.062205 -0.499553 0.000549 2 1 0 2.459602 -0.304867 0.001243 3 1 0 3.889083 1.781680 0.000551 4 1 0 2.459916 3.868387 -0.001383 5 1 0 -0.062096 4.063054 -0.002539 6 1 0 -1.154360 1.782005 -0.001132 7 5 0 0.530718 0.527496 0.000060 8 5 0 0.531027 3.036089 -0.001545 9 5 0 2.703164 1.781702 -0.000045 10 7 0 -0.153968 1.781816 -0.000827 11 7 0 1.959598 3.002136 -0.001124 12 7 0 1.959425 0.561496 0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.529311 0.000000 3 H 4.562532 2.529247 0.000000 4 H 5.043808 4.173255 2.529203 0.000000 5 H 4.562609 5.043582 4.562509 2.529514 0.000000 6 H 2.529489 4.173220 5.043443 4.173246 2.529077 7 B 1.185912 2.100816 3.584912 3.857896 3.584914 8 B 3.585066 3.857642 3.584701 2.100793 1.185940 9 B 3.584884 2.100736 1.185918 2.100816 3.584863 10 N 2.283214 3.344398 4.043050 3.344573 2.283089 11 N 4.043454 3.344590 2.283074 1.000355 2.283155 12 N 2.283158 1.000382 2.283074 3.344552 4.043200 6 7 8 9 10 6 H 0.000000 7 B 2.100781 0.000000 8 B 2.100776 2.508594 0.000000 9 B 3.857524 2.508497 2.508320 0.000000 10 N 1.000392 1.429025 1.429133 2.857132 0.000000 11 N 3.344466 2.857541 1.428974 1.429109 2.440562 12 N 3.344443 1.429112 2.857260 1.429003 2.440412 11 12 11 N 0.000000 12 N 2.440641 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 -2.587780 0.492905 0.000028 2 1 0 -1.573895 -1.824303 0.000132 3 1 0 0.866897 -2.487348 0.000334 4 1 0 2.366923 -0.450981 0.000099 5 1 0 1.720629 1.994575 -0.000226 6 1 0 -0.792834 2.275174 0.000071 7 5 0 -1.422800 0.271072 0.000009 8 5 0 0.946113 1.096478 -0.000037 9 5 0 0.476575 -1.367503 0.000071 10 7 0 -0.463736 1.330463 0.000095 11 7 0 1.384262 -0.263666 -0.000039 12 7 0 -0.920439 -1.066834 -0.000149 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2865585 5.2855252 2.6430209 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 198.1755963902 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) = -242.684235568 A.U. after 12 cycles Convg = 0.9887D-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 -0.002246773 -0.003877150 0.000003763 2 1 0.004249335 -0.007364818 -0.000001099 3 1 0.004483228 -0.000005640 0.000000179 4 1 0.004250558 0.007383059 -0.000006527 5 1 -0.002228065 0.003877457 0.000001898 6 1 -0.008497201 -0.000009236 -0.000001369 7 5 0.001319054 0.002203321 -0.000006555 8 5 0.001249020 -0.002196818 -0.000005438 9 5 -0.002452909 0.000044589 -0.000006000 10 7 0.007863122 0.000032775 -0.000004207 11 7 -0.003918725 -0.006897363 0.000011055 12 7 -0.004070643 0.006809824 0.000014301 ------------------------------------------------------------------- Cartesian Forces: Max 0.008497201 RMS 0.003666511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008519195 RMS 0.002310210 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= -5.39D-03 DEPred=-5.94D-03 R= 9.07D-01 SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4236D-01 Trust test= 9.07D-01 RLast= 1.81D-01 DXMaxT set to 5.42D-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 --- 0.21830 0.22000 0.22000 0.29910 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42275 0.42291 Eigenvalues --- 0.43401 0.46084 0.46441 0.46462 0.46468 RFO step: Lambda=-6.79992166D-04 EMin= 2.28421959D-02 Quartic linear search produced a step of -0.07216. Iteration 1 RMS(Cart)= 0.00724998 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24105 0.00448 -0.00414 0.01987 0.01573 2.25678 R2 1.89045 0.00850 0.00545 0.01404 0.01950 1.90994 R3 2.24106 0.00448 -0.00413 0.01987 0.01574 2.25680 R4 1.89040 0.00852 0.00545 0.01409 0.01954 1.90994 R5 2.24110 0.00447 -0.00413 0.01984 0.01571 2.25681 R6 1.89047 0.00850 0.00545 0.01404 0.01948 1.90995 R7 2.70047 0.00128 -0.00155 0.00534 0.00379 2.70425 R8 2.70063 0.00124 -0.00153 0.00523 0.00370 2.70432 R9 2.70067 0.00128 -0.00154 0.00531 0.00377 2.70444 R10 2.70037 0.00132 -0.00154 0.00541 0.00386 2.70423 R11 2.70062 0.00127 -0.00152 0.00527 0.00376 2.70438 R12 2.70043 0.00134 -0.00156 0.00548 0.00392 2.70434 A1 2.11837 0.00015 -0.00066 0.00189 0.00122 2.11959 A2 2.11815 0.00015 -0.00066 0.00187 0.00121 2.11937 A3 2.04666 -0.00031 0.00133 -0.00376 -0.00244 2.04423 A4 2.11798 0.00016 -0.00066 0.00189 0.00123 2.11921 A5 2.11831 0.00015 -0.00066 0.00187 0.00121 2.11951 A6 2.04690 -0.00031 0.00132 -0.00376 -0.00243 2.04447 A7 2.11802 0.00018 -0.00065 0.00197 0.00131 2.11933 A8 2.11817 0.00019 -0.00064 0.00198 0.00134 2.11951 A9 2.04700 -0.00037 0.00129 -0.00395 -0.00266 2.04434 A10 2.07065 -0.00017 0.00067 -0.00197 -0.00129 2.06935 A11 2.07047 -0.00013 0.00066 -0.00175 -0.00109 2.06939 A12 2.14207 0.00030 -0.00133 0.00371 0.00238 2.14445 A13 2.07079 -0.00019 0.00067 -0.00206 -0.00139 2.06940 A14 2.07063 -0.00015 0.00064 -0.00180 -0.00116 2.06947 A15 2.14176 0.00034 -0.00131 0.00386 0.00255 2.14432 A16 2.07059 -0.00017 0.00064 -0.00190 -0.00126 2.06933 A17 2.07062 -0.00018 0.00067 -0.00200 -0.00133 2.06929 A18 2.14198 0.00035 -0.00130 0.00390 0.00259 2.14457 D1 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00008 D2 -3.14150 0.00000 0.00002 -0.00008 -0.00007 -3.14157 D3 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D4 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 D5 -0.00043 0.00001 -0.00003 0.00027 0.00024 -0.00019 D6 -3.14139 0.00000 0.00002 -0.00011 -0.00009 -3.14148 D7 3.14120 0.00000 -0.00003 0.00024 0.00021 3.14141 D8 0.00025 0.00000 0.00002 -0.00014 -0.00012 0.00012 D9 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D10 3.14133 0.00000 -0.00001 0.00016 0.00015 3.14148 D11 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14157 D12 -0.00018 0.00000 -0.00003 0.00013 0.00010 -0.00008 D13 0.00035 0.00000 0.00001 -0.00021 -0.00019 0.00015 D14 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D15 -3.14133 0.00000 0.00003 -0.00017 -0.00014 -3.14148 D16 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D17 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00003 D18 -3.14133 0.00000 0.00000 -0.00011 -0.00011 -3.14144 D19 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D20 0.00027 0.00000 0.00002 -0.00015 -0.00013 0.00013 D21 0.00024 0.00000 0.00003 -0.00018 -0.00015 0.00009 D22 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D23 -3.14135 0.00000 0.00001 -0.00014 -0.00013 -3.14148 D24 -0.00040 0.00000 -0.00003 0.00024 0.00020 -0.00020 Item Value Threshold Converged? Maximum Force 0.008519 0.000450 NO RMS Force 0.002310 0.000300 NO Maximum Displacement 0.021644 0.001800 NO RMS Displacement 0.007249 0.001200 NO Predicted change in Energy=-3.741419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.067858 -0.509347 0.000568 2 1 0 2.465135 -0.314564 0.001241 3 1 0 3.900536 1.781677 0.000476 4 1 0 2.465461 3.878150 -0.001428 5 1 0 -0.067710 4.072853 -0.002458 6 1 0 -1.165642 1.781922 -0.001220 7 5 0 0.529199 0.524928 0.000070 8 5 0 0.529523 3.038663 -0.001541 9 5 0 2.706290 1.781712 -0.000036 10 7 0 -0.154941 1.781828 -0.000894 11 7 0 1.960095 3.002873 -0.001089 12 7 0 1.959818 0.560745 0.000402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540472 0.000000 3 H 4.582242 2.540591 0.000000 4 H 5.066344 4.192716 2.540599 0.000000 5 H 4.582201 5.066039 4.582191 2.540642 0.000000 6 H 2.540678 4.192590 5.066179 4.192742 2.540438 7 B 1.194237 2.110118 3.597962 3.872107 3.597788 8 B 3.597950 3.871787 3.597742 2.110116 1.194252 9 B 3.597894 2.110102 1.194246 2.110227 3.597834 10 N 2.292829 3.355543 4.055478 3.355753 2.292686 11 N 4.055648 3.355661 2.292735 1.010696 2.292783 12 N 2.292720 1.010699 2.292829 3.355721 4.055340 6 7 8 9 10 6 H 0.000000 7 B 2.110100 0.000000 8 B 2.110210 2.513736 0.000000 9 B 3.871932 2.513808 2.513611 0.000000 10 N 1.010701 1.431029 1.431128 2.861231 0.000000 11 N 3.355734 2.861411 1.431019 1.431098 2.442198 12 N 3.355559 1.431067 2.861088 1.431077 2.441977 11 12 11 N 0.000000 12 N 2.442129 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 -2.608378 -0.442298 0.000030 2 1 0 -0.842903 -2.269069 0.000057 3 1 0 1.687136 -2.037759 0.000183 4 1 0 2.386674 0.404636 0.000041 5 1 0 0.921080 2.479943 -0.000097 6 1 0 -1.543692 1.864538 0.000026 7 5 0 -1.430965 -0.242549 0.000005 8 5 0 0.505405 1.360367 -0.000016 9 5 0 0.925518 -1.117888 0.000033 10 7 0 -0.899177 1.086002 0.000044 11 7 0 1.390202 0.235667 -0.000021 12 7 0 -0.490983 -1.321617 -0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2660506 5.2651573 2.6328020 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 197.6874952817 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) = -242.684579906 A.U. after 13 cycles Convg = 0.3878D-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 -0.000212507 -0.000346710 0.000000466 2 1 -0.000446054 0.000766994 -0.000004622 3 1 0.000402843 -0.000007755 -0.000001761 4 1 -0.000436541 -0.000778199 -0.000001252 5 1 -0.000191903 0.000353318 0.000002042 6 1 0.000890269 0.000002790 0.000001364 7 5 0.000376889 0.000615717 -0.000002427 8 5 0.000265424 -0.000581525 -0.000003280 9 5 -0.000766140 0.000040554 -0.000001156 10 7 -0.000397475 -0.000017601 -0.000003667 11 7 0.000246047 0.000366905 0.000003806 12 7 0.000269148 -0.000414487 0.000010487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000890269 RMS 0.000371993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000892210 RMS 0.000262995 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= -3.44D-04 DEPred=-3.74D-04 R= 9.20D-01 SS= 1.41D+00 RLast= 4.50D-02 DXNew= 9.1214D-01 1.3507D-01 Trust test= 9.20D-01 RLast= 4.50D-02 DXMaxT set to 5.42D-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 --- 0.21546 0.22000 0.22005 0.27675 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42284 0.42301 Eigenvalues --- 0.46329 0.46442 0.46462 0.46467 0.49081 RFO step: Lambda=-6.00318400D-06 EMin= 2.28421671D-02 Quartic linear search produced a step of -0.05483. Iteration 1 RMS(Cart)= 0.00071166 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25678 0.00041 -0.00086 0.00217 0.00130 2.25808 R2 1.90994 -0.00089 -0.00107 -0.00076 -0.00183 1.90812 R3 2.25680 0.00040 -0.00086 0.00216 0.00129 2.25809 R4 1.90994 -0.00089 -0.00107 -0.00077 -0.00184 1.90810 R5 2.25681 0.00040 -0.00086 0.00215 0.00129 2.25810 R6 1.90995 -0.00089 -0.00107 -0.00077 -0.00184 1.90811 R7 2.70425 -0.00036 -0.00021 -0.00053 -0.00074 2.70352 R8 2.70432 -0.00038 -0.00020 -0.00057 -0.00078 2.70355 R9 2.70444 -0.00038 -0.00021 -0.00056 -0.00077 2.70367 R10 2.70423 -0.00035 -0.00021 -0.00049 -0.00070 2.70353 R11 2.70438 -0.00039 -0.00021 -0.00058 -0.00079 2.70359 R12 2.70434 -0.00038 -0.00021 -0.00056 -0.00077 2.70357 A1 2.11959 0.00000 -0.00007 0.00003 -0.00004 2.11955 A2 2.11937 0.00003 -0.00007 0.00023 0.00016 2.11953 A3 2.04423 -0.00004 0.00013 -0.00026 -0.00012 2.04411 A4 2.11921 0.00006 -0.00007 0.00034 0.00027 2.11948 A5 2.11951 0.00003 -0.00007 0.00014 0.00008 2.11959 A6 2.04447 -0.00009 0.00013 -0.00049 -0.00035 2.04411 A7 2.11933 0.00002 -0.00007 0.00016 0.00009 2.11942 A8 2.11951 -0.00001 -0.00007 0.00000 -0.00007 2.11944 A9 2.04434 -0.00001 0.00015 -0.00016 -0.00001 2.04433 A10 2.06935 -0.00003 0.00007 -0.00019 -0.00012 2.06923 A11 2.06939 -0.00004 0.00006 -0.00025 -0.00019 2.06920 A12 2.14445 0.00008 -0.00013 0.00044 0.00031 2.14475 A13 2.06940 -0.00001 0.00008 -0.00009 -0.00002 2.06938 A14 2.06947 -0.00004 0.00006 -0.00025 -0.00018 2.06928 A15 2.14432 0.00005 -0.00014 0.00034 0.00020 2.14452 A16 2.06933 -0.00001 0.00007 -0.00010 -0.00003 2.06930 A17 2.06929 0.00000 0.00007 -0.00003 0.00004 2.06933 A18 2.14457 0.00001 -0.00014 0.00013 -0.00002 2.14455 D1 -0.00008 0.00000 0.00000 0.00004 0.00003 -0.00004 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D3 3.14151 0.00000 0.00000 0.00004 0.00004 3.14154 D4 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 D5 -0.00019 0.00000 -0.00001 0.00010 0.00008 -0.00011 D6 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D7 3.14141 0.00000 -0.00001 0.00009 0.00008 3.14149 D8 0.00012 0.00000 0.00001 -0.00005 -0.00004 0.00008 D9 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D10 3.14148 0.00000 -0.00001 0.00006 0.00006 3.14154 D11 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D12 -0.00008 0.00000 -0.00001 0.00003 0.00002 -0.00006 D13 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00008 D14 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D15 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D17 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D18 -3.14144 0.00000 0.00001 -0.00008 -0.00007 -3.14151 D19 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D20 0.00013 0.00000 0.00001 -0.00005 -0.00005 0.00009 D21 0.00009 0.00000 0.00001 -0.00004 -0.00003 0.00006 D22 3.14138 0.00000 -0.00001 0.00010 0.00009 3.14147 D23 -3.14148 0.00000 0.00001 -0.00006 -0.00006 -3.14154 D24 -0.00020 0.00000 -0.00001 0.00008 0.00006 -0.00013 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.002870 0.001800 NO RMS Displacement 0.000712 0.001200 YES Predicted change in Energy=-4.107956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.068081 -0.509588 0.000564 2 1 0 2.464498 -0.313401 0.001238 3 1 0 3.900784 1.781662 0.000436 4 1 0 2.464779 3.876854 -0.001437 5 1 0 -0.067915 4.073269 -0.002432 6 1 0 -1.164124 1.781889 -0.001241 7 5 0 0.529450 0.525209 0.000074 8 5 0 0.529601 3.038454 -0.001548 9 5 0 2.705853 1.781722 -0.000022 10 7 0 -0.154395 1.781826 -0.000918 11 7 0 1.959798 3.002479 -0.001074 12 7 0 1.959657 0.561066 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065201 4.190256 2.540067 0.000000 5 H 4.582858 5.065176 4.582799 2.540299 0.000000 6 H 2.540114 4.190124 5.064908 4.190204 2.540098 7 B 1.194927 2.108953 3.597855 3.870274 3.597996 8 B 3.598032 3.870241 3.597833 2.108987 1.194935 9 B 3.597890 2.108979 1.194931 2.108956 3.597914 10 N 2.293040 3.353890 4.055179 3.353984 2.293075 11 N 4.055479 3.354071 2.292995 1.009721 2.293079 12 N 2.293038 1.009731 2.292995 3.354042 4.055444 6 7 8 9 10 6 H 0.000000 7 B 2.108895 0.000000 8 B 2.108948 2.513245 0.000000 9 B 3.869977 2.513076 2.513055 0.000000 10 N 1.009729 1.430640 1.430722 2.860248 0.000000 11 N 3.353912 2.860553 1.430649 1.430681 2.441271 12 N 3.353866 1.430657 2.860510 1.430667 2.441203 11 12 11 N 0.000000 12 N 2.441414 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 -2.425566 1.057159 0.000021 2 1 0 -1.945977 -1.437323 0.000025 3 1 0 0.297241 -2.629037 0.000109 4 1 0 2.217760 -0.966645 0.000023 5 1 0 2.128273 1.572078 -0.000053 6 1 0 -0.271795 2.403804 0.000021 7 5 0 -1.330166 0.579718 0.000004 8 5 0 1.167171 0.862040 -0.000015 9 5 0 0.162998 -1.441670 0.000026 10 7 0 -0.158371 1.400466 0.000028 11 7 0 1.292169 -0.563137 -0.000013 12 7 0 -1.133791 -0.837397 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688820 5.2680008 2.6342207 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 197.7435850505 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) = -242.684587265 A.U. after 10 cycles Convg = 0.3385D-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 -0.000048398 -0.000078809 0.000000171 2 1 -0.000007415 0.000025396 -0.000002105 3 1 0.000093278 -0.000004969 -0.000000555 4 1 -0.000020348 -0.000014276 -0.000000871 5 1 -0.000044059 0.000075479 0.000000608 6 1 0.000017012 0.000005205 0.000000561 7 5 0.000095034 0.000140726 -0.000001416 8 5 0.000148938 -0.000212415 -0.000000134 9 5 -0.000169723 0.000011232 -0.000002432 10 7 -0.000028191 0.000060932 -0.000002590 11 7 -0.000012142 0.000006784 0.000002300 12 7 -0.000023986 -0.000015286 0.000006461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212415 RMS 0.000066081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000093278 RMS 0.000033410 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= -7.36D-06 DEPred=-4.11D-06 R= 1.79D+00 SS= 1.41D+00 RLast= 4.37D-03 DXNew= 9.1214D-01 1.3121D-02 Trust test= 1.79D+00 RLast= 4.37D-03 DXMaxT set to 5.42D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02288 0.02289 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.21806 0.21999 0.22144 0.25880 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.41927 0.42285 Eigenvalues --- 0.43985 0.46443 0.46465 0.46469 0.49443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.10188781D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09057 -0.09057 Iteration 1 RMS(Cart)= 0.00009603 RMS(Int)= 0.00000001 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 2.25808 0.00009 0.00012 0.00024 0.00036 2.25845 R2 1.90812 -0.00003 -0.00017 0.00007 -0.00009 1.90802 R3 2.25809 0.00009 0.00012 0.00025 0.00036 2.25846 R4 1.90810 -0.00002 -0.00017 0.00009 -0.00008 1.90802 R5 2.25810 0.00009 0.00012 0.00023 0.00034 2.25844 R6 1.90811 -0.00002 -0.00017 0.00010 -0.00006 1.90805 R7 2.70352 -0.00004 -0.00007 -0.00002 -0.00008 2.70343 R8 2.70355 -0.00005 -0.00007 -0.00004 -0.00011 2.70344 R9 2.70367 -0.00009 -0.00007 -0.00014 -0.00021 2.70346 R10 2.70353 -0.00009 -0.00006 -0.00016 -0.00023 2.70331 R11 2.70359 -0.00006 -0.00007 -0.00009 -0.00016 2.70344 R12 2.70357 -0.00004 -0.00007 -0.00002 -0.00009 2.70348 A1 2.11955 0.00000 0.00000 0.00000 -0.00001 2.11955 A2 2.11953 -0.00001 0.00001 -0.00006 -0.00004 2.11948 A3 2.04411 0.00001 -0.00001 0.00006 0.00005 2.04416 A4 2.11948 -0.00003 0.00002 -0.00019 -0.00016 2.11932 A5 2.11959 -0.00002 0.00001 -0.00009 -0.00008 2.11951 A6 2.04411 0.00006 -0.00003 0.00028 0.00025 2.04436 A7 2.11942 0.00000 0.00001 -0.00002 -0.00001 2.11940 A8 2.11944 0.00000 -0.00001 -0.00001 -0.00002 2.11942 A9 2.04433 0.00001 0.00000 0.00003 0.00003 2.04436 A10 2.06923 0.00002 -0.00001 0.00011 0.00009 2.06933 A11 2.06920 0.00002 -0.00002 0.00010 0.00009 2.06928 A12 2.14475 -0.00004 0.00003 -0.00021 -0.00018 2.14457 A13 2.06938 0.00000 0.00000 -0.00003 -0.00003 2.06935 A14 2.06928 0.00003 -0.00002 0.00018 0.00016 2.06945 A15 2.14452 -0.00002 0.00002 -0.00015 -0.00013 2.14439 A16 2.06930 0.00002 0.00000 0.00008 0.00008 2.06938 A17 2.06933 -0.00001 0.00000 -0.00007 -0.00006 2.06927 A18 2.14455 -0.00001 0.00000 -0.00002 -0.00002 2.14454 D1 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14159 D3 3.14154 0.00000 0.00000 0.00002 0.00002 3.14157 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.00011 0.00000 0.00001 0.00005 0.00006 -0.00005 D6 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D7 3.14149 0.00000 0.00001 0.00005 0.00005 3.14154 D8 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D9 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D10 3.14154 0.00000 0.00001 0.00003 0.00003 3.14157 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00002 D13 0.00008 0.00000 -0.00001 -0.00003 -0.00004 0.00004 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D16 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D18 -3.14151 0.00000 -0.00001 -0.00003 -0.00003 -3.14155 D19 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00004 D21 0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00002 D22 3.14147 0.00000 0.00001 0.00005 0.00006 3.14153 D23 -3.14154 0.00000 -0.00001 -0.00002 -0.00003 -3.14157 D24 -0.00013 0.00000 0.00001 0.00006 0.00007 -0.00006 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.028617D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,12) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,9) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,11) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,8) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,10) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4307 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,11) 1.4306 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = 0.0 ! ! A1 A(1,7,10) 121.4414 -DE/DX = 0.0 ! ! A2 A(1,7,12) 121.4399 -DE/DX = 0.0 ! ! A3 A(10,7,12) 117.1187 -DE/DX = 0.0 ! ! A4 A(5,8,10) 121.4373 -DE/DX = 0.0 ! ! A5 A(5,8,11) 121.4436 -DE/DX = 0.0 ! ! A6 A(10,8,11) 117.119 -DE/DX = 0.0001 ! ! A7 A(3,9,11) 121.4337 -DE/DX = 0.0 ! ! A8 A(3,9,12) 121.4348 -DE/DX = 0.0 ! ! A9 A(11,9,12) 117.1314 -DE/DX = 0.0 ! ! A10 A(6,10,7) 118.5584 -DE/DX = 0.0 ! ! A11 A(6,10,8) 118.5563 -DE/DX = 0.0 ! ! A12 A(7,10,8) 122.8853 -DE/DX = 0.0 ! ! A13 A(4,11,8) 118.567 -DE/DX = 0.0 ! ! A14 A(4,11,9) 118.5613 -DE/DX = 0.0 ! ! A15 A(8,11,9) 122.8717 -DE/DX = 0.0 ! ! A16 A(2,12,7) 118.5622 -DE/DX = 0.0 ! ! A17 A(2,12,9) 118.5639 -DE/DX = 0.0 ! ! A18 A(7,12,9) 122.8739 -DE/DX = 0.0 ! ! D1 D(1,7,10,6) -0.0025 -DE/DX = 0.0 ! ! D2 D(1,7,10,8) -179.9989 -DE/DX = 0.0 ! ! D3 D(12,7,10,6) 179.9973 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) 0.0009 -DE/DX = 0.0 ! ! D5 D(1,7,12,2) -0.0061 -DE/DX = 0.0 ! ! D6 D(1,7,12,9) -179.9955 -DE/DX = 0.0 ! ! D7 D(10,7,12,2) 179.9942 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0048 -DE/DX = 0.0 ! ! D9 D(5,8,10,6) 0.0003 -DE/DX = 0.0 ! ! D10 D(5,8,10,7) 179.9967 -DE/DX = 0.0 ! ! D11 D(11,8,10,6) -179.9996 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) -0.0033 -DE/DX = 0.0 ! ! D13 D(5,8,11,4) 0.0043 -DE/DX = 0.0 ! ! D14 D(5,8,11,9) -179.9997 -DE/DX = 0.0 ! ! D15 D(10,8,11,4) -179.9957 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) 0.0002 -DE/DX = 0.0 ! ! D17 D(3,9,11,4) 0.0005 -DE/DX = 0.0 ! ! D18 D(3,9,11,8) -179.9954 -DE/DX = 0.0 ! ! D19 D(12,9,11,4) -179.9991 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.005 -DE/DX = 0.0 ! ! D21 D(3,9,12,2) 0.0034 -DE/DX = 0.0 ! ! D22 D(3,9,12,7) 179.9928 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) -179.997 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) -0.0075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.068081 -0.509588 0.000564 2 1 0 2.464498 -0.313401 0.001238 3 1 0 3.900784 1.781662 0.000436 4 1 0 2.464779 3.876854 -0.001437 5 1 0 -0.067915 4.073269 -0.002432 6 1 0 -1.164124 1.781889 -0.001241 7 5 0 0.529450 0.525209 0.000074 8 5 0 0.529601 3.038454 -0.001548 9 5 0 2.705853 1.781722 -0.000022 10 7 0 -0.154395 1.781826 -0.000918 11 7 0 1.959798 3.002479 -0.001074 12 7 0 1.959657 0.561066 0.000449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540167 0.000000 3 H 4.582763 2.540119 0.000000 4 H 5.065201 4.190256 2.540067 0.000000 5 H 4.582858 5.065176 4.582799 2.540299 0.000000 6 H 2.540114 4.190124 5.064908 4.190204 2.540098 7 B 1.194927 2.108953 3.597855 3.870274 3.597996 8 B 3.598032 3.870241 3.597833 2.108987 1.194935 9 B 3.597890 2.108979 1.194931 2.108956 3.597914 10 N 2.293040 3.353890 4.055179 3.353984 2.293075 11 N 4.055479 3.354071 2.292995 1.009721 2.293079 12 N 2.293038 1.009731 2.292995 3.354042 4.055444 6 7 8 9 10 6 H 0.000000 7 B 2.108895 0.000000 8 B 2.108948 2.513245 0.000000 9 B 3.869977 2.513076 2.513055 0.000000 10 N 1.009729 1.430640 1.430722 2.860248 0.000000 11 N 3.353912 2.860553 1.430649 1.430681 2.441271 12 N 3.353866 1.430657 2.860510 1.430667 2.441203 11 12 11 N 0.000000 12 N 2.441414 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 -2.425566 1.057159 0.000021 2 1 0 -1.945977 -1.437323 0.000025 3 1 0 0.297241 -2.629037 0.000109 4 1 0 2.217760 -0.966645 0.000023 5 1 0 2.128273 1.572078 -0.000053 6 1 0 -0.271795 2.403804 0.000021 7 5 0 -1.330166 0.579718 0.000004 8 5 0 1.167171 0.862040 -0.000015 9 5 0 0.162998 -1.441670 0.000026 10 7 0 -0.158371 1.400466 0.000028 11 7 0 1.292169 -0.563137 -0.000013 12 7 0 -1.133791 -0.837397 -0.000047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688820 5.2680008 2.6342207 ********************************************************************** 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 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43401 -0.43399 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36129 -0.31996 -0.31993 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08953 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16903 0.19643 0.19644 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28705 0.34560 0.34564 Alpha virt. eigenvalues -- 0.42106 0.45497 0.45498 0.47911 0.47914 Alpha virt. eigenvalues -- 0.50085 0.55302 0.55305 0.63676 0.67010 Alpha virt. eigenvalues -- 0.76387 0.76397 0.79017 0.79019 0.83802 Alpha virt. eigenvalues -- 0.83803 0.87429 0.88028 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88912 1.02090 1.07218 1.07221 1.09347 Alpha virt. eigenvalues -- 1.11082 1.12903 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31030 1.42167 Alpha virt. eigenvalues -- 1.42175 1.49852 1.66269 1.74471 1.74473 Alpha virt. eigenvalues -- 1.80263 1.80269 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93276 1.93280 1.98903 2.14869 2.14874 Alpha virt. eigenvalues -- 2.29922 2.32516 2.33072 2.33072 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35658 2.37692 2.37694 2.44113 Alpha virt. eigenvalues -- 2.47245 2.49613 2.49619 2.59836 2.59838 Alpha virt. eigenvalues -- 2.71119 2.71121 2.73527 2.90052 2.90055 Alpha virt. eigenvalues -- 2.90130 3.11329 3.14821 3.14823 3.15239 Alpha virt. eigenvalues -- 3.44217 3.44221 3.56572 3.62911 3.62913 Alpha virt. eigenvalues -- 4.02028 4.16614 4.16622 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779559 -0.003444 -0.000098 0.000008 -0.000098 -0.003446 2 H -0.003444 0.455282 -0.003445 -0.000107 0.000008 -0.000108 3 H -0.000098 -0.003445 0.779602 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455285 -0.003441 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003441 0.779583 -0.003444 6 H -0.003446 -0.000108 0.000008 -0.000107 -0.003444 0.455287 7 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 8 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 9 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 10 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 11 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 12 N -0.037319 0.356190 -0.037330 0.002240 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.383128 0.002907 0.002906 -0.037317 -0.000062 -0.037319 2 H -0.030043 0.000833 -0.030038 0.002242 0.002241 0.356190 3 H 0.002908 0.002907 0.383126 -0.000062 -0.037335 -0.037330 4 H 0.000833 -0.030033 -0.030044 0.002241 0.356187 0.002240 5 H 0.002908 0.383111 0.002907 -0.037330 -0.037334 -0.000062 6 H -0.030043 -0.030033 0.000834 0.356183 0.002242 0.002242 7 B 3.477690 -0.009058 -0.009048 0.460213 -0.017055 0.460180 8 B -0.009058 3.477536 -0.009063 0.460171 0.460142 -0.017042 9 B -0.009048 -0.009063 3.477632 -0.017054 0.460174 0.460202 10 N 0.460213 0.460171 -0.017054 6.335125 -0.026604 -0.026638 11 N -0.017055 0.460142 0.460174 -0.026604 6.335191 -0.026597 12 N 0.460180 -0.017042 0.460202 -0.026638 -0.026597 6.335033 Mulliken atomic charges: 1 1 H -0.086723 2 H 0.250390 3 H -0.086738 4 H 0.250383 5 H -0.086710 6 H 0.250386 7 B 0.307386 8 B 0.307621 9 B 0.307465 10 N -0.471170 11 N -0.471190 12 N -0.471099 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220663 8 B 0.220911 9 B 0.220727 10 N -0.220785 11 N -0.220807 12 N -0.220710 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0001 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2426 YY= -33.2443 ZZ= -36.8213 XY= 0.0003 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1935 YY= 1.1917 ZZ= -2.3852 XY= 0.0003 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7691 YYY= 13.5775 ZZZ= 0.0000 XYY= -4.7682 XXY= -13.5790 XXZ= 0.0006 XZZ= 0.0003 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8844 YYYY= -303.8599 ZZZZ= -36.6048 XXXY= 0.0003 XXXZ= 0.0005 YYYX= 0.0012 YYYZ= 0.0013 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -101.2880 XXZZ= -61.7579 YYZZ= -61.7520 XXYZ= -0.0005 YYXZ= -0.0002 ZZXY= 0.0002 N-N= 1.977435850505D+02 E-N=-9.594896073924D+02 KE= 2.403797625237D+02 1|1|UNPC-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|KM1710|20-Nov-2012|0|| # opt b3lyp/6-31g(d,p) geom=connectivity||borazine optimization||0,1|H ,-0.0680811775,-0.5095883434,0.0005639275|H,2.4644983611,-0.3134009348 ,0.0012376727|H,3.9007837804,1.7816619564,0.0004355507|H,2.4647786816, 3.8768537607,-0.0014369276|H,-0.0679152241,4.0732689384,-0.0024324906| H,-1.1641235432,1.7818888884,-0.0012408431|B,0.5294500533,0.5252094356 ,0.0000743136|B,0.5296014209,3.0384538147,-0.001547737|B,2.7058528166, 1.7817220458,-0.0000223423|N,-0.1543946394,1.7818260386,-0.0009176623| N,1.9597976046,3.0024791842,-0.0010737048|N,1.9596574657,0.5610659753, 0.000449243||Version=EM64W-G09RevC.01|State=1-A|HF=-242.6845873|RMSD=3 .385e-009|RMSF=6.608e-005|Dipole=-0.0000414,0.000072,0.0000547|Quadrup ole=0.8859968,0.887369,-1.7733658,-0.0000906,0.0009396,-0.001753|PG=C0 1 [X(B3H6N3)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 20 15:52:52 2012.