Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73424/Gau-10021.inp -scrdir=/home/scan-user-1/run/73424/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10022. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64L-G09RevC.01 23-Sep-2011 27-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3926850.cx1b/rwf ---------------------------------------- # 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 -1.15185 -0.35022 0.00045 H 1.34257 -0.35042 0.00132 H 2.59028 1.80993 0.00063 H 1.34315 3.9705 -0.00126 H -1.152 3.97056 -0.00263 H -2.39908 1.81025 -0.00086 N -0.60188 3.01828 -0.00168 N 1.4906 1.80985 0. N -0.60209 0.60209 0. B -1.29948 1.81007 -0.00068 B 0.79307 0.60209 0. B 0.79295 3.01835 -0.0012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0996 estimate D2E/DX2 ! ! R2 R(2,11) 1.0997 estimate D2E/DX2 ! ! R3 R(3,8) 1.0997 estimate D2E/DX2 ! ! R4 R(4,12) 1.0997 estimate D2E/DX2 ! ! R5 R(5,7) 1.0998 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3951 estimate D2E/DX2 ! ! R8 R(7,12) 1.3948 estimate D2E/DX2 ! ! R9 R(8,11) 1.3947 estimate D2E/DX2 ! ! R10 R(8,12) 1.3954 estimate D2E/DX2 ! ! R11 R(9,10) 1.3948 estimate D2E/DX2 ! ! R12 R(9,11) 1.3952 estimate D2E/DX2 ! ! A1 A(5,7,10) 119.984 estimate D2E/DX2 ! ! A2 A(5,7,12) 120.0113 estimate D2E/DX2 ! ! A3 A(10,7,12) 120.0047 estimate D2E/DX2 ! ! A4 A(3,8,11) 120.0128 estimate D2E/DX2 ! ! A5 A(3,8,12) 119.993 estimate D2E/DX2 ! ! A6 A(11,8,12) 119.9942 estimate D2E/DX2 ! ! A7 A(1,9,10) 120.0043 estimate D2E/DX2 ! ! A8 A(1,9,11) 119.9972 estimate D2E/DX2 ! ! A9 A(10,9,11) 119.9985 estimate D2E/DX2 ! ! A10 A(6,10,7) 119.992 estimate D2E/DX2 ! ! A11 A(6,10,9) 120.008 estimate D2E/DX2 ! ! A12 A(7,10,9) 120.0 estimate D2E/DX2 ! ! A13 A(2,11,8) 120.0106 estimate D2E/DX2 ! ! A14 A(2,11,9) 119.9808 estimate D2E/DX2 ! ! A15 A(8,11,9) 120.0086 estimate D2E/DX2 ! ! A16 A(4,12,7) 120.0249 estimate D2E/DX2 ! ! A17 A(4,12,8) 119.9811 estimate D2E/DX2 ! ! A18 A(7,12,8) 119.994 estimate D2E/DX2 ! ! D1 D(5,7,10,6) 0.0007 estimate D2E/DX2 ! ! D2 D(5,7,10,9) 179.975 estimate D2E/DX2 ! ! D3 D(12,7,10,6) 179.9881 estimate D2E/DX2 ! ! D4 D(12,7,10,9) -0.0376 estimate D2E/DX2 ! ! D5 D(5,7,12,4) 0.0311 estimate D2E/DX2 ! ! D6 D(5,7,12,8) -179.9995 estimate D2E/DX2 ! ! D7 D(10,7,12,4) -179.9563 estimate D2E/DX2 ! ! D8 D(10,7,12,8) 0.0131 estimate D2E/DX2 ! ! D9 D(3,8,11,2) 0.041 estimate D2E/DX2 ! ! D10 D(3,8,11,9) 179.9619 estimate D2E/DX2 ! ! D11 D(12,8,11,2) -179.9777 estimate D2E/DX2 ! ! D12 D(12,8,11,9) -0.0568 estimate D2E/DX2 ! ! D13 D(3,8,12,4) -0.0151 estimate D2E/DX2 ! ! D14 D(3,8,12,7) -179.9846 estimate D2E/DX2 ! ! D15 D(11,8,12,4) -179.9964 estimate D2E/DX2 ! ! D16 D(11,8,12,7) 0.0341 estimate D2E/DX2 ! ! D17 D(1,9,10,6) -0.0056 estimate D2E/DX2 ! ! D18 D(1,9,10,7) -179.9798 estimate D2E/DX2 ! ! D19 D(11,9,10,6) 179.9892 estimate D2E/DX2 ! ! D20 D(11,9,10,7) 0.0149 estimate D2E/DX2 ! ! D21 D(1,9,11,2) -0.052 estimate D2E/DX2 ! ! D22 D(1,9,11,8) -179.9729 estimate D2E/DX2 ! ! D23 D(10,9,11,2) 179.9532 estimate D2E/DX2 ! ! D24 D(10,9,11,8) 0.0323 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.151853 -0.350223 0.000450 2 1 0 1.342574 -0.350419 0.001315 3 1 0 2.590284 1.809925 0.000634 4 1 0 1.343150 3.970497 -0.001258 5 1 0 -1.151997 3.970557 -0.002631 6 1 0 -2.399080 1.810253 -0.000862 7 7 0 -0.601875 3.018276 -0.001678 8 7 0 1.490604 1.809845 0.000000 9 7 0 -0.602094 0.602094 0.000000 10 5 0 -1.299476 1.810070 -0.000682 11 5 0 0.793066 0.602094 0.000000 12 5 0 0.792950 3.018354 -0.001199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 N 3.413102 3.889601 3.413209 2.165606 1.099761 8 N 3.412986 2.165330 1.099680 2.165678 3.413506 9 N 1.099610 2.165414 3.413229 3.889745 3.413055 10 B 2.165331 3.412938 3.889760 3.413344 2.165516 11 B 2.165553 1.099655 2.165375 3.413024 3.889707 12 B 3.889675 3.413316 2.165806 1.099680 2.165528 6 7 8 9 10 6 H 0.000000 7 N 2.165471 0.000000 8 N 3.889684 2.416356 0.000000 9 N 2.165365 2.416183 2.416205 0.000000 10 B 1.099604 1.395138 2.790080 1.394829 0.000000 11 B 3.413128 2.789946 1.394712 1.395160 2.416183 12 B 3.412999 1.394825 1.395427 2.790065 2.416236 11 12 11 B 0.000000 12 B 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 0.295934 2.476980 0.000011 2 1 0 -1.997045 1.494934 0.000166 3 1 0 -2.293277 -0.982184 0.000483 4 1 0 -0.296134 -2.477121 0.000300 5 1 0 1.997454 -1.494667 -0.000362 6 1 0 2.293125 0.982168 0.000408 7 7 0 1.116798 -0.835941 -0.000163 8 7 0 -1.282472 -0.549091 0.000162 9 7 0 0.165583 1.385123 0.000001 10 5 0 1.282286 0.549347 0.000275 11 5 0 -1.116862 0.835754 -0.000396 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=27462724. 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 0.002080 -0.000057 0.002076 -0.045313 0.342373 -0.045358 8 N 0.002077 -0.045363 0.342390 -0.045366 0.002079 -0.000057 9 N 0.342411 -0.045391 0.002078 -0.000057 0.002078 -0.045336 10 B -0.029179 0.004386 0.001017 0.004374 -0.029159 0.380291 11 B -0.029151 0.380280 -0.029176 0.004380 0.001017 0.004380 12 B 0.001017 0.004380 -0.029150 0.380286 -0.029173 0.004379 7 8 9 10 11 12 1 H 0.002080 0.002077 0.342411 -0.029179 -0.029151 0.001017 2 H -0.000057 -0.045363 -0.045391 0.004386 0.380280 0.004380 3 H 0.002076 0.342390 0.002078 0.001017 -0.029176 -0.029150 4 H -0.045313 -0.045366 -0.000057 0.004374 0.004380 0.380286 5 H 0.342373 0.002079 0.002078 -0.029159 0.001017 -0.029173 6 H -0.045358 -0.000057 -0.045336 0.380291 0.004380 0.004379 7 N 6.286868 -0.020929 -0.020932 0.479087 -0.022883 0.479400 8 N -0.020929 6.287137 -0.020901 -0.022893 0.479377 0.479012 9 N -0.020932 -0.020901 6.286884 0.479403 0.479101 -0.022892 10 B 0.479087 -0.022893 0.479403 3.484367 -0.011242 -0.011243 11 B -0.022883 0.479377 0.479101 -0.011242 3.484240 -0.011245 12 B 0.479400 0.479012 -0.022892 -0.011243 -0.011245 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 -0.436412 8 N -0.436563 9 N -0.436447 10 B 0.270791 11 B 0.270923 12 B 0.270928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185495 8 N -0.185651 9 N -0.185527 10 B 0.185479 11 B 0.185572 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 -0.035560110 0.061190258 -0.000067282 8 7 0.070698834 0.000413258 -0.000006858 9 7 -0.035223420 -0.061307159 0.000002605 10 5 0.004503454 0.000128718 -0.000044670 11 5 -0.002388369 0.003800567 0.000089280 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 2.63643 0.03127 0.00000 0.04291 0.04291 2.67934 R8 2.63584 0.03147 0.00000 0.04313 0.04313 2.67897 R9 2.63562 0.03150 0.00000 0.04316 0.04316 2.67878 R10 2.63697 0.03106 0.00000 0.04265 0.04265 2.67963 R11 2.63584 0.03144 0.00000 0.04310 0.04310 2.67895 R12 2.63647 0.03129 0.00000 0.04294 0.04294 2.67941 A1 2.09411 -0.00577 0.00000 -0.01458 -0.01458 2.07953 A2 2.09459 -0.00582 0.00000 -0.01475 -0.01475 2.07984 A3 2.09448 0.01159 0.00000 0.02933 0.02933 2.12381 A4 2.09462 -0.00580 0.00000 -0.01469 -0.01469 2.07993 A5 2.09427 -0.00576 0.00000 -0.01457 -0.01457 2.07970 A6 2.09429 0.01157 0.00000 0.02926 0.02926 2.12356 A7 2.09447 -0.00578 0.00000 -0.01464 -0.01464 2.07983 A8 2.09435 -0.00578 0.00000 -0.01466 -0.01466 2.07969 A9 2.09437 0.01156 0.00000 0.02930 0.02930 2.12367 A10 2.09426 0.00580 0.00000 0.01467 0.01467 2.10893 A11 2.09453 0.00581 0.00000 0.01471 0.01471 2.10924 A12 2.09440 -0.01161 0.00000 -0.02938 -0.02938 2.06502 A13 2.09458 0.00578 0.00000 0.01462 0.01462 2.10920 A14 2.09406 0.00579 0.00000 0.01466 0.01466 2.10872 A15 2.09455 -0.01157 0.00000 -0.02928 -0.02928 2.06526 A16 2.09483 0.00574 0.00000 0.01453 0.01453 2.10936 A17 2.09407 0.00580 0.00000 0.01471 0.01471 2.10877 A18 2.09429 -0.01154 0.00000 -0.02924 -0.02924 2.06505 D1 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00003 D2 3.14116 0.00001 0.00000 0.00008 0.00008 3.14123 D3 3.14138 0.00000 0.00000 -0.00001 -0.00001 3.14138 D4 -0.00066 0.00001 0.00000 0.00012 0.00012 -0.00054 D5 0.00054 -0.00001 0.00000 -0.00011 -0.00011 0.00043 D6 -3.14158 0.00000 0.00000 0.00003 0.00002 -3.14156 D7 -3.14083 -0.00002 0.00000 -0.00015 -0.00015 -3.14098 D8 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 D9 0.00072 -0.00002 0.00000 -0.00017 -0.00017 0.00055 D10 3.14093 0.00003 0.00000 0.00019 0.00019 3.14112 D11 -3.14120 -0.00002 0.00000 -0.00012 -0.00012 -3.14132 D12 -0.00099 0.00003 0.00000 0.00024 0.00024 -0.00076 D13 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00023 D14 -3.14132 -0.00001 0.00000 -0.00010 -0.00010 -3.14142 D15 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D16 0.00060 -0.00002 0.00000 -0.00014 -0.00015 0.00045 D17 -0.00010 0.00001 0.00000 0.00007 0.00008 -0.00002 D18 -3.14124 -0.00001 0.00000 -0.00005 -0.00005 -3.14129 D19 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D20 0.00026 -0.00001 0.00000 -0.00005 -0.00004 0.00022 D21 -0.00091 0.00003 0.00000 0.00021 0.00021 -0.00070 D22 -3.14112 -0.00002 0.00000 -0.00015 -0.00015 -3.14127 D23 3.14078 0.00002 0.00000 0.00020 0.00021 3.14098 D24 0.00056 -0.00002 0.00000 -0.00015 -0.00015 0.00041 Item Value Threshold Converged? Maximum Force 0.062226 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 -1.127499 -0.308121 0.000416 2 1 0 1.387837 -0.428786 0.001369 3 1 0 2.541601 1.809985 0.000522 4 1 0 1.388372 4.048834 -0.001322 5 1 0 -1.127528 3.928370 -0.002544 6 1 0 -2.489682 1.810317 -0.000940 7 7 0 -0.607195 3.027406 -0.001655 8 7 0 1.501227 1.809947 -0.000001 9 7 0 -0.607395 0.592895 0.000017 10 5 0 -1.334124 1.810091 -0.000741 11 5 0 0.810335 0.572160 0.000141 12 5 0 0.810300 3.048227 -0.001172 --------------------------------------------------------------------- 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 3.375865 3.990667 3.375949 2.241785 1.040425 8 N 3.375857 2.241603 1.040374 2.241731 3.376104 9 N 1.040355 2.241603 3.376016 3.990815 3.375787 10 B 2.128266 3.524435 3.875725 3.524764 2.128331 11 B 2.128402 1.155597 2.128261 3.524399 3.875495 12 B 3.875583 3.524652 2.128532 1.155587 2.128341 6 7 8 9 10 6 H 0.000000 7 N 2.241666 0.000000 8 N 3.990909 2.434677 0.000000 9 N 2.241678 2.434511 2.434646 0.000000 10 B 1.155558 1.417845 2.835351 1.417639 0.000000 11 B 3.524648 2.835070 1.417550 1.417881 2.476121 12 B 3.524529 1.417648 1.417998 2.835227 2.476194 11 12 11 B 0.000000 12 B 2.476067 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 0.652226 -1.245079 -0.000140 8 7 0 -1.404512 0.057794 0.000134 9 7 0 0.752232 1.187377 -0.000001 10 5 0 1.428450 -0.058588 0.000219 11 5 0 -0.663456 1.266216 -0.000303 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=27462724. 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 -0.013550173 0.023368474 -0.000023068 8 7 0.026933656 0.000239626 -0.000024744 9 7 -0.013423249 -0.023422093 -0.000008850 10 5 0.001482660 0.000074548 -0.000038169 11 5 -0.000831511 0.001148128 0.000084573 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 2.67934 0.01062 0.02553 -0.00403 0.02150 2.70083 R8 2.67897 0.01065 0.02566 -0.00418 0.02148 2.70044 R9 2.67878 0.01075 0.02568 -0.00384 0.02184 2.70062 R10 2.67963 0.01048 0.02538 -0.00422 0.02116 2.70078 R11 2.67895 0.01069 0.02565 -0.00400 0.02165 2.70060 R12 2.67941 0.01058 0.02555 -0.00417 0.02138 2.70079 A1 2.07953 -0.00226 -0.00868 -0.00044 -0.00912 2.07041 A2 2.07984 -0.00229 -0.00878 -0.00053 -0.00931 2.07054 A3 2.12381 0.00456 0.01745 0.00098 0.01843 2.14224 A4 2.07993 -0.00229 -0.00874 -0.00058 -0.00933 2.07060 A5 2.07970 -0.00229 -0.00867 -0.00065 -0.00932 2.07038 A6 2.12356 0.00458 0.01741 0.00124 0.01865 2.14221 A7 2.07983 -0.00226 -0.00871 -0.00043 -0.00914 2.07068 A8 2.07969 -0.00226 -0.00872 -0.00039 -0.00911 2.07058 A9 2.12367 0.00452 0.01743 0.00082 0.01826 2.14193 A10 2.10893 0.00228 0.00873 0.00050 0.00923 2.11816 A11 2.10924 0.00226 0.00875 0.00030 0.00905 2.11829 A12 2.06502 -0.00454 -0.01748 -0.00080 -0.01828 2.04674 A13 2.10920 0.00227 0.00870 0.00041 0.00911 2.11831 A14 2.10872 0.00230 0.00872 0.00068 0.00941 2.11813 A15 2.06526 -0.00456 -0.01742 -0.00109 -0.01851 2.04675 A16 2.10936 0.00226 0.00865 0.00047 0.00912 2.11848 A17 2.10877 0.00230 0.00875 0.00068 0.00943 2.11820 A18 2.06505 -0.00456 -0.01740 -0.00115 -0.01855 2.04651 D1 -0.00003 0.00000 -0.00003 -0.00008 -0.00011 -0.00015 D2 3.14123 0.00001 0.00005 0.00025 0.00029 3.14153 D3 3.14138 0.00000 0.00000 0.00005 0.00005 3.14143 D4 -0.00054 0.00001 0.00007 0.00039 0.00046 -0.00008 D5 0.00043 -0.00001 -0.00006 -0.00034 -0.00041 0.00002 D6 -3.14156 0.00000 0.00001 0.00002 0.00004 -3.14152 D7 -3.14098 -0.00001 -0.00009 -0.00048 -0.00057 -3.14155 D8 0.00021 0.00000 -0.00001 -0.00011 -0.00013 0.00009 D9 0.00055 -0.00002 -0.00010 -0.00047 -0.00057 -0.00002 D10 3.14112 0.00002 0.00011 0.00050 0.00060 -3.14147 D11 -3.14132 -0.00001 -0.00007 -0.00029 -0.00036 3.14150 D12 -0.00076 0.00002 0.00014 0.00067 0.00081 0.00006 D13 -0.00023 0.00000 0.00002 0.00011 0.00013 -0.00010 D14 -3.14142 -0.00001 -0.00006 -0.00026 -0.00032 3.14145 D15 -3.14154 0.00000 -0.00001 -0.00006 -0.00008 3.14157 D16 0.00045 -0.00001 -0.00009 -0.00043 -0.00052 -0.00007 D17 -0.00002 0.00001 0.00004 0.00017 0.00022 0.00020 D18 -3.14129 -0.00001 -0.00003 -0.00016 -0.00018 -3.14147 D19 3.14148 0.00001 0.00005 0.00020 0.00025 -3.14145 D20 0.00022 0.00000 -0.00003 -0.00014 -0.00015 0.00006 D21 -0.00070 0.00002 0.00013 0.00061 0.00074 0.00004 D22 -3.14127 -0.00001 -0.00009 -0.00035 -0.00043 3.14149 D23 3.14098 0.00002 0.00012 0.00058 0.00071 -3.14149 D24 0.00041 -0.00001 -0.00009 -0.00038 -0.00046 -0.00005 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 -1.109230 -0.276401 0.000391 2 1 0 1.412614 -0.471507 0.001340 3 1 0 2.504648 1.810100 0.000219 4 1 0 1.413008 4.091648 -0.001495 5 1 0 -1.108931 3.896512 -0.002299 6 1 0 -2.538950 1.810320 -0.001213 7 7 0 -0.608823 3.030397 -0.001527 8 7 0 1.504496 1.810064 -0.000016 9 7 0 -0.609152 0.589775 0.000074 10 5 0 -1.352851 1.810113 -0.000946 11 5 0 0.819638 0.555745 0.000592 12 5 0 0.819782 3.064560 -0.001031 --------------------------------------------------------------------- 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 3.344446 4.043457 3.344074 2.283431 1.000132 8 N 3.344384 2.283420 1.000152 2.283418 3.344140 9 N 1.000169 2.283387 3.344390 4.043792 3.344293 10 B 2.100689 3.585190 3.857500 3.585440 2.100609 11 B 2.100714 1.186114 2.100635 3.585346 3.857475 12 B 3.857863 3.585418 2.100582 1.186098 2.100495 6 7 8 9 10 6 H 0.000000 7 N 2.283413 0.000000 8 N 4.043446 2.440355 0.000000 9 N 2.283386 2.440623 2.440618 0.000000 10 B 1.186099 1.429220 2.857348 1.429096 0.000000 11 B 3.585258 2.857343 1.429108 1.429195 2.508616 12 B 3.585275 1.429014 1.429193 2.857694 2.508779 11 12 11 B 0.000000 12 B 2.508816 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 -0.725233 -1.207991 -0.000029 8 7 0 -0.683651 1.232010 0.000009 9 7 0 1.408966 -0.024002 -0.000002 10 5 0 0.702792 -1.266432 0.000007 11 5 0 0.745422 1.241821 0.000031 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 198.1692357304 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=27462724. 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 0.003961958 -0.007029570 0.000008117 8 7 -0.008109431 0.000034600 0.000001873 9 7 0.004103665 0.007025443 -0.000001077 10 5 0.002559378 0.000020643 0.000005655 11 5 -0.001305245 0.002168688 -0.000017070 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 2.70083 0.00120 -0.00165 0.00529 0.00363 2.70447 R8 2.70044 0.00130 -0.00165 0.00549 0.00384 2.70428 R9 2.70062 0.00123 -0.00168 0.00538 0.00370 2.70432 R10 2.70078 0.00122 -0.00163 0.00529 0.00366 2.70445 R11 2.70060 0.00125 -0.00166 0.00539 0.00373 2.70433 R12 2.70079 0.00120 -0.00164 0.00527 0.00362 2.70441 A1 2.07041 -0.00013 0.00070 -0.00181 -0.00111 2.06931 A2 2.07054 -0.00013 0.00072 -0.00187 -0.00115 2.06938 A3 2.14224 0.00026 -0.00142 0.00367 0.00226 2.14450 A4 2.07060 -0.00015 0.00072 -0.00197 -0.00126 2.06934 A5 2.07038 -0.00013 0.00072 -0.00183 -0.00111 2.06927 A6 2.14221 0.00029 -0.00143 0.00380 0.00237 2.14458 A7 2.07068 -0.00016 0.00070 -0.00197 -0.00127 2.06942 A8 2.07058 -0.00016 0.00070 -0.00194 -0.00124 2.06933 A9 2.14193 0.00033 -0.00140 0.00391 0.00251 2.14444 A10 2.11816 0.00015 -0.00071 0.00191 0.00120 2.11936 A11 2.11829 0.00015 -0.00070 0.00188 0.00119 2.11948 A12 2.04674 -0.00029 0.00140 -0.00379 -0.00239 2.04435 A13 2.11831 0.00014 -0.00070 0.00188 0.00118 2.11949 A14 2.11813 0.00016 -0.00072 0.00201 0.00129 2.11941 A15 2.04675 -0.00031 0.00142 -0.00389 -0.00247 2.04428 A16 2.11848 0.00012 -0.00070 0.00177 0.00107 2.11955 A17 2.11820 0.00014 -0.00072 0.00193 0.00121 2.11941 A18 2.04651 -0.00027 0.00142 -0.00371 -0.00228 2.04423 D1 -0.00015 0.00000 0.00001 0.00007 0.00008 -0.00006 D2 3.14153 0.00000 -0.00002 0.00010 0.00008 -3.14158 D3 3.14143 0.00000 0.00000 0.00009 0.00008 3.14151 D4 -0.00008 0.00000 -0.00004 0.00011 0.00008 0.00000 D5 0.00002 0.00000 0.00003 -0.00006 -0.00003 -0.00001 D6 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D7 -3.14155 0.00000 0.00004 -0.00008 -0.00003 -3.14159 D8 0.00009 0.00000 0.00001 -0.00008 -0.00007 0.00002 D9 -0.00002 0.00000 0.00004 -0.00006 -0.00001 -0.00003 D10 -3.14147 0.00000 -0.00005 -0.00003 -0.00007 -3.14154 D11 3.14150 0.00000 0.00003 0.00001 0.00004 3.14154 D12 0.00006 0.00000 -0.00006 0.00004 -0.00002 0.00004 D13 -0.00010 0.00000 -0.00001 0.00006 0.00005 -0.00004 D14 3.14145 0.00000 0.00002 0.00007 0.00009 3.14154 D15 3.14157 0.00000 0.00001 0.00000 0.00000 3.14157 D16 -0.00007 0.00000 0.00004 0.00000 0.00004 -0.00003 D17 0.00020 0.00000 -0.00002 -0.00009 -0.00010 0.00010 D18 -3.14147 0.00000 0.00001 -0.00011 -0.00010 -3.14157 D19 -3.14145 0.00000 -0.00002 -0.00004 -0.00006 -3.14151 D20 0.00006 0.00000 0.00001 -0.00007 -0.00006 0.00001 D21 0.00004 0.00000 -0.00006 0.00007 0.00001 0.00005 D22 3.14149 0.00000 0.00003 0.00004 0.00007 3.14156 D23 -3.14149 0.00000 -0.00005 0.00002 -0.00003 -3.14153 D24 -0.00005 0.00000 0.00004 -0.00001 0.00003 -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 -1.114889 -0.286211 0.000448 2 1 0 1.418214 -0.481159 0.001361 3 1 0 2.516110 1.810012 0.000248 4 1 0 1.418519 4.101232 -0.001524 5 1 0 -1.114723 3.906517 -0.002228 6 1 0 -2.550078 1.810290 -0.001279 7 7 0 -0.609358 3.031222 -0.001509 8 7 0 1.505413 1.810029 -0.000040 9 7 0 -0.609537 0.589053 0.000067 10 5 0 -1.355785 1.810149 -0.000965 11 5 0 0.821126 0.553167 0.000567 12 5 0 0.821238 3.067025 -0.001058 --------------------------------------------------------------------- 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 3.355730 4.055598 3.355579 2.292860 1.010710 8 N 3.355623 2.292848 1.010698 2.292850 3.355648 9 N 1.010676 2.292843 3.355654 4.055665 3.355710 10 B 2.110155 3.597939 3.871895 3.598030 2.110183 11 B 2.110145 1.194297 2.110126 3.598006 3.872012 12 B 3.872051 3.598055 2.110137 1.194290 2.110140 6 7 8 9 10 6 H 0.000000 7 N 2.292830 0.000000 8 N 4.055491 2.442042 0.000000 9 N 2.292841 2.442170 2.442088 0.000000 10 B 1.194293 1.431144 2.861197 1.431070 0.000000 11 B 3.597969 2.861301 1.431067 1.431113 2.513751 12 B 3.597938 1.431044 1.431131 2.861375 2.513795 11 12 11 B 0.000000 12 B 2.513859 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 -0.823826 -0.000019 2 1 0 2.023655 1.704188 -0.000040 3 1 0 -0.424604 2.383063 -0.000034 4 1 0 -2.487708 0.900498 0.000014 5 1 0 -1.851552 -1.559285 -0.000005 6 1 0 0.463995 -2.604588 0.000057 7 7 0 -1.078501 -0.908187 -0.000009 8 7 0 -0.247292 1.388040 0.000001 9 7 0 1.325817 -0.479880 0.000000 10 5 0 0.254593 -1.428795 -0.000011 11 5 0 1.110133 0.934887 0.000020 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=27462724. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 181 IAlg= 4 N= 120 NDim= 120 NE2= 13978600 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 -0.000290353 0.000305297 -0.000000470 8 7 0.000472739 0.000024559 0.000002041 9 7 -0.000205673 -0.000385709 0.000000442 10 5 0.000719967 0.000032787 0.000006607 11 5 -0.000362790 0.000671292 -0.000009411 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=-5.51271661D-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 2.70447 -0.00044 -0.00022 -0.00070 -0.00092 2.70355 R8 2.70428 -0.00033 -0.00023 -0.00045 -0.00069 2.70360 R9 2.70432 -0.00040 -0.00022 -0.00059 -0.00082 2.70350 R10 2.70445 -0.00041 -0.00022 -0.00062 -0.00085 2.70360 R11 2.70433 -0.00040 -0.00023 -0.00061 -0.00084 2.70349 R12 2.70441 -0.00038 -0.00022 -0.00057 -0.00079 2.70362 A1 2.06931 -0.00004 0.00007 -0.00019 -0.00012 2.06918 A2 2.06938 -0.00003 0.00007 -0.00018 -0.00011 2.06927 A3 2.14450 0.00007 -0.00014 0.00037 0.00024 2.14473 A4 2.06934 -0.00002 0.00008 -0.00016 -0.00008 2.06926 A5 2.06927 0.00001 0.00007 0.00004 0.00011 2.06937 A6 2.14458 0.00001 -0.00014 0.00012 -0.00002 2.14455 A7 2.06942 -0.00003 0.00008 -0.00019 -0.00012 2.06930 A8 2.06933 0.00000 0.00008 -0.00002 0.00005 2.06939 A9 2.14444 0.00003 -0.00015 0.00021 0.00006 2.14450 A10 2.11936 0.00002 -0.00007 0.00014 0.00007 2.11942 A11 2.11948 0.00003 -0.00007 0.00019 0.00012 2.11960 A12 2.04435 -0.00005 0.00015 -0.00033 -0.00018 2.04417 A13 2.11949 0.00000 -0.00007 0.00006 -0.00001 2.11948 A14 2.11941 0.00000 -0.00008 0.00004 -0.00004 2.11938 A15 2.04428 0.00000 0.00015 -0.00010 0.00005 2.04433 A16 2.11955 0.00003 -0.00007 0.00014 0.00008 2.11963 A17 2.11941 0.00002 -0.00007 0.00013 0.00006 2.11947 A18 2.04423 -0.00005 0.00014 -0.00028 -0.00014 2.04409 D1 -0.00006 0.00000 -0.00001 0.00006 0.00005 -0.00001 D2 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D3 3.14151 0.00000 0.00000 0.00005 0.00004 3.14156 D4 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D5 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00003 0.00003 -3.14155 D8 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D9 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D10 -3.14154 0.00000 0.00000 -0.00007 -0.00007 3.14158 D11 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D12 0.00004 0.00000 0.00000 -0.00008 -0.00007 -0.00004 D13 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D14 3.14154 0.00000 -0.00001 0.00005 0.00004 3.14158 D15 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D16 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D17 0.00010 0.00000 0.00001 -0.00008 -0.00008 0.00002 D18 -3.14157 0.00000 0.00001 0.00000 0.00001 -3.14156 D19 -3.14151 0.00000 0.00000 -0.00007 -0.00007 -3.14158 D20 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D21 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D22 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D23 -3.14153 0.00000 0.00000 -0.00008 -0.00008 3.14158 D24 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 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 -1.114226 -0.284932 0.000457 2 1 0 1.418279 -0.481230 0.001370 3 1 0 2.514737 1.809938 0.000275 4 1 0 1.418621 4.101430 -0.001525 5 1 0 -1.114004 3.905116 -0.002231 6 1 0 -2.550320 1.810321 -0.001285 7 7 0 -0.609133 3.030707 -0.001508 8 7 0 1.505043 1.810075 -0.000044 9 7 0 -0.609326 0.589470 0.000063 10 5 0 -1.355436 1.810130 -0.000935 11 5 0 0.820921 0.553617 0.000520 12 5 0 0.821096 3.066685 -0.001069 --------------------------------------------------------------------- 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 3.353891 4.055134 3.353930 2.293084 1.009696 8 N 3.354046 2.292948 1.009695 2.292985 3.353894 9 N 1.009704 2.292942 3.354000 4.055421 3.353836 10 B 2.108902 3.597754 3.870174 3.597979 2.108853 11 B 2.109018 1.194883 2.108876 3.597809 3.869947 12 B 3.870247 3.597824 2.108990 1.194878 2.108928 6 7 8 9 10 6 H 0.000000 7 N 2.292935 0.000000 8 N 4.055362 2.441246 0.000000 9 N 2.293018 2.441238 2.441400 0.000000 10 B 1.194884 1.430657 2.860479 1.430626 0.000000 11 B 3.597856 2.860251 1.430633 1.430696 2.513037 12 B 3.597901 1.430681 1.430683 2.860543 2.513209 11 12 11 B 0.000000 12 B 2.513069 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 2.059689 1.269006 -0.000006 2 1 0 -0.075660 2.644653 -0.000011 3 1 0 -2.128809 1.149243 0.000013 4 1 0 -2.252661 -1.387896 0.000017 5 1 0 0.069278 -2.418103 -0.000022 6 1 0 2.328225 -1.256927 0.000038 7 7 0 0.040327 -1.408822 -0.000014 8 7 0 -1.240349 0.669531 0.000010 9 7 0 1.200052 0.739359 0.000000 10 5 0 1.276826 -0.689206 0.000013 11 5 0 -0.041526 1.450257 -0.000014 12 5 0 -1.235353 -0.761143 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 197.7453063347 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=27462724. 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 0.000013117 -0.000004658 0.000000444 2 1 0.000060128 -0.000099963 -0.000000870 3 1 0.000007166 0.000003592 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 0.000030359 0.000017618 0.000000867 8 7 -0.000051787 0.000027330 -0.000001699 9 7 0.000018351 -0.000012501 -0.000000666 10 5 0.000218462 0.000028999 -0.000001524 11 5 -0.000120386 0.000140530 0.000002824 12 5 -0.000112735 -0.000206145 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218462 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=-1.28294978D-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 2.70355 -0.00004 -0.00007 -0.00004 -0.00011 2.70344 R8 2.70360 -0.00009 -0.00005 -0.00016 -0.00022 2.70338 R9 2.70350 -0.00004 -0.00006 -0.00003 -0.00009 2.70342 R10 2.70360 -0.00007 -0.00007 -0.00010 -0.00017 2.70343 R11 2.70349 -0.00002 -0.00006 0.00003 -0.00004 2.70345 R12 2.70362 -0.00008 -0.00006 -0.00012 -0.00018 2.70344 A1 2.06918 0.00003 -0.00001 0.00014 0.00013 2.06931 A2 2.06927 0.00001 -0.00001 0.00006 0.00006 2.06933 A3 2.14473 -0.00004 0.00002 -0.00020 -0.00019 2.14455 A4 2.06926 0.00000 -0.00001 0.00002 0.00001 2.06927 A5 2.06937 -0.00001 0.00001 -0.00004 -0.00004 2.06934 A6 2.14455 0.00000 0.00000 0.00002 0.00002 2.14458 A7 2.06930 0.00003 -0.00001 0.00015 0.00015 2.06945 A8 2.06939 0.00000 0.00000 -0.00004 -0.00004 2.06935 A9 2.14450 -0.00003 0.00000 -0.00011 -0.00011 2.14439 A10 2.11942 -0.00001 0.00001 -0.00005 -0.00005 2.11937 A11 2.11960 -0.00002 0.00001 -0.00014 -0.00013 2.11946 A12 2.04417 0.00004 -0.00001 0.00019 0.00018 2.04435 A13 2.11948 0.00000 0.00000 -0.00001 -0.00001 2.11946 A14 2.11938 0.00000 0.00000 0.00003 0.00003 2.11941 A15 2.04433 0.00000 0.00000 -0.00002 -0.00001 2.04432 A16 2.11963 -0.00002 0.00001 -0.00013 -0.00012 2.11951 A17 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A18 2.04409 0.00003 -0.00001 0.00012 0.00011 2.04419 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D3 3.14156 0.00000 0.00000 0.00001 0.00002 3.14157 D4 -0.00004 0.00000 0.00000 0.00004 0.00003 -0.00001 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D8 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D9 0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 D10 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14159 D11 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D12 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00000 D13 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D14 3.14158 0.00000 0.00000 -0.00001 0.00000 3.14158 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 D18 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D19 -3.14158 0.00000 -0.00001 0.00001 0.00000 -3.14158 D20 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 D21 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00001 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 3.14158 0.00000 -0.00001 0.00003 0.00002 -3.14158 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 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(1,9) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,11) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,12) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,7) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,10) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4307 -DE/DX = -0.0001 ! ! A1 A(5,7,10) 118.5554 -DE/DX = 0.0 ! ! A2 A(5,7,12) 118.5605 -DE/DX = 0.0 ! ! A3 A(10,7,12) 122.884 -DE/DX = 0.0 ! ! A4 A(3,8,11) 118.5598 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5663 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8739 -DE/DX = 0.0 ! ! A7 A(1,9,10) 118.5621 -DE/DX = 0.0 ! ! A8 A(1,9,11) 118.5672 -DE/DX = 0.0 ! ! A9 A(10,9,11) 122.8707 -DE/DX = 0.0 ! ! A10 A(6,10,7) 121.4339 -DE/DX = 0.0 ! ! A11 A(6,10,9) 121.4439 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.1222 -DE/DX = 0.0 ! ! A13 A(2,11,8) 121.437 -DE/DX = 0.0 ! ! A14 A(2,11,9) 121.4314 -DE/DX = 0.0 ! ! A15 A(8,11,9) 117.1316 -DE/DX = 0.0 ! ! A16 A(4,12,7) 121.4457 -DE/DX = 0.0 ! ! A17 A(4,12,8) 121.4367 -DE/DX = 0.0 ! ! A18 A(7,12,8) 117.1176 -DE/DX = 0.0 ! ! D1 D(5,7,10,6) -0.0006 -DE/DX = 0.0 ! ! D2 D(5,7,10,9) 179.9989 -DE/DX = 0.0 ! ! D3 D(12,7,10,6) 179.9979 -DE/DX = 0.0 ! ! D4 D(12,7,10,9) -0.0026 -DE/DX = 0.0 ! ! D5 D(5,7,12,4) 0.0008 -DE/DX = 0.0 ! ! D6 D(5,7,12,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,12,4) -179.9977 -DE/DX = 0.0 ! ! D8 D(10,7,12,8) 0.0015 -DE/DX = 0.0 ! ! D9 D(3,8,11,2) 0.0011 -DE/DX = 0.0 ! ! D10 D(3,8,11,9) -180.0008 -DE/DX = 0.0 ! ! D11 D(12,8,11,2) 179.9997 -DE/DX = 0.0 ! ! D12 D(12,8,11,9) -0.0022 -DE/DX = 0.0 ! ! D13 D(3,8,12,4) -0.0012 -DE/DX = 0.0 ! ! D14 D(3,8,12,7) 179.9995 -DE/DX = 0.0 ! ! D15 D(11,8,12,4) 180.0002 -DE/DX = 0.0 ! ! D16 D(11,8,12,7) 0.0009 -DE/DX = 0.0 ! ! D17 D(1,9,10,6) 0.0011 -DE/DX = 0.0 ! ! D18 D(1,9,10,7) -179.9984 -DE/DX = 0.0 ! ! D19 D(11,9,10,6) -179.9993 -DE/DX = 0.0 ! ! D20 D(11,9,10,7) 0.0012 -DE/DX = 0.0 ! ! D21 D(1,9,11,2) -0.0012 -DE/DX = 0.0 ! ! D22 D(1,9,11,8) 180.0007 -DE/DX = 0.0 ! ! D23 D(10,9,11,2) -180.0008 -DE/DX = 0.0 ! ! D24 D(10,9,11,8) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.114226 -0.284932 0.000457 2 1 0 1.418279 -0.481230 0.001370 3 1 0 2.514737 1.809938 0.000275 4 1 0 1.418621 4.101430 -0.001525 5 1 0 -1.114004 3.905116 -0.002231 6 1 0 -2.550320 1.810321 -0.001285 7 7 0 -0.609133 3.030707 -0.001508 8 7 0 1.505043 1.810075 -0.000044 9 7 0 -0.609326 0.589470 0.000063 10 5 0 -1.355436 1.810130 -0.000935 11 5 0 0.820921 0.553617 0.000520 12 5 0 0.821096 3.066685 -0.001069 --------------------------------------------------------------------- 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 3.353891 4.055134 3.353930 2.293084 1.009696 8 N 3.354046 2.292948 1.009695 2.292985 3.353894 9 N 1.009704 2.292942 3.354000 4.055421 3.353836 10 B 2.108902 3.597754 3.870174 3.597979 2.108853 11 B 2.109018 1.194883 2.108876 3.597809 3.869947 12 B 3.870247 3.597824 2.108990 1.194878 2.108928 6 7 8 9 10 6 H 0.000000 7 N 2.292935 0.000000 8 N 4.055362 2.441246 0.000000 9 N 2.293018 2.441238 2.441400 0.000000 10 B 1.194884 1.430657 2.860479 1.430626 0.000000 11 B 3.597856 2.860251 1.430633 1.430696 2.513037 12 B 3.597901 1.430681 1.430683 2.860543 2.513209 11 12 11 B 0.000000 12 B 2.513069 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 2.059689 1.269006 -0.000006 2 1 0 -0.075660 2.644653 -0.000011 3 1 0 -2.128809 1.149243 0.000013 4 1 0 -2.252661 -1.387896 0.000017 5 1 0 0.069278 -2.418103 -0.000022 6 1 0 2.328225 -1.256927 0.000038 7 7 0 0.040327 -1.408822 -0.000014 8 7 0 -1.240349 0.669531 0.000010 9 7 0 1.200052 0.739359 0.000000 10 5 0 1.276826 -0.689206 0.000013 11 5 0 -0.041526 1.450257 -0.000014 12 5 0 -1.235353 -0.761143 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 0.002243 -0.000062 0.002242 -0.037317 0.356193 -0.037331 8 N 0.002242 -0.037335 0.356197 -0.037331 0.002242 -0.000062 9 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037323 10 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 11 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 12 B 0.000831 0.002907 -0.030037 0.383123 -0.030044 0.002908 7 8 9 10 11 12 1 H 0.002243 0.002242 0.356206 -0.030045 -0.030036 0.000831 2 H -0.000062 -0.037335 -0.037336 0.002908 0.383129 0.002907 3 H 0.002242 0.356197 0.002241 0.000832 -0.030052 -0.030037 4 H -0.037317 -0.037331 -0.000062 0.002907 0.002907 0.383123 5 H 0.356193 0.002242 0.002242 -0.030047 0.000833 -0.030044 6 H -0.037331 -0.000062 -0.037323 0.383118 0.002906 0.002908 7 N 6.334981 -0.026636 -0.026659 0.460188 -0.017046 0.460201 8 N -0.026636 6.334996 -0.026637 -0.017040 0.460208 0.460147 9 N -0.026659 -0.026637 6.335002 0.460193 0.460186 -0.017026 10 B 0.460188 -0.017040 0.460193 3.477682 -0.009012 -0.009030 11 B -0.017046 0.460208 0.460186 -0.009012 3.477730 -0.009018 12 B 0.460201 0.460147 -0.017026 -0.009030 -0.009018 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 -0.470995 8 N -0.470991 9 N -0.471027 10 B 0.307346 11 B 0.307265 12 B 0.307402 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220617 8 N -0.220612 9 N -0.220640 10 B 0.220623 11 B 0.220548 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= -1.2333 YYY= -14.3371 ZZZ= 0.0000 XYY= 1.2333 XXY= 14.3384 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= 1.977453063347D+02 E-N=-9.594932492271D+02 KE= 2.403800901391D+02 1\1\GINC-CX1-29-9-1\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\27-Feb-2 013\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\BORAZINE OPTIMISATION \\0,1\H,-1.1142263169,-0.284932112,0.0004568242\H,1.4182791511,-0.4812 3011,0.0013700946\H,2.5147374063,1.8099382176,0.0002754328\H,1.4186207 327,4.1014302072,-0.0015248507\H,-1.1140042936,3.9051160076,-0.0022312 52\H,-2.5503197171,1.8103205126,-0.0012849567\N,-0.6091329138,3.030707 0455,-0.0015078537\N,1.5050425513,1.8100750321,-0.0000435176\N,-0.6093 264175,0.5894696751,0.0000632723\B,-1.3554361717,1.8101295389,-0.00093 52594\B,0.8209205831,0.5536168543,0.0005199356\B,0.8210955261,3.066684 891,-0.0010688695\\Version=EM64L-G09RevC.01\State=1-A\HF=-242.6845979\ RMSD=1.439e-09\RMSF=7.128e-05\Dipole=0.0000195,0.0001167,-0.0000142\Qu adrupole=0.887084,0.8864614,-1.7735455,0.0007182,0.0008619,-0.0017042\ PG=C01 [X(B3H6N3)]\\@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 3 minutes 56.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 18:49:30 2013.