Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66728/Gau-16208.inp -scrdir=/home/scan-user-1/run/66728/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16209. 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 22-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2975531.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 -1.50058 -0.47691 0.00045 H 0.99385 -0.4771 0.00132 H 2.24156 1.68324 0.00063 H 0.99442 3.84381 -0.00126 H -1.50072 3.84387 -0.00263 H -2.74781 1.68357 -0.00086 N 0.44434 0.47541 0. N -1.6482 1.68339 -0.00068 N 0.44422 2.89167 -0.0012 B -0.95082 0.47541 0. B -0.9506 2.89159 -0.00168 B 1.14188 1.68316 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0996 estimate D2E/DX2 ! ! R2 R(2,7) 1.0997 estimate D2E/DX2 ! ! R3 R(3,12) 1.0997 estimate D2E/DX2 ! ! R4 R(4,9) 1.0997 estimate D2E/DX2 ! ! R5 R(5,11) 1.0998 estimate D2E/DX2 ! ! R6 R(6,8) 1.0996 estimate D2E/DX2 ! ! R7 R(7,10) 1.3952 estimate D2E/DX2 ! ! R8 R(7,12) 1.3947 estimate D2E/DX2 ! ! R9 R(8,10) 1.3948 estimate D2E/DX2 ! ! R10 R(8,11) 1.3951 estimate D2E/DX2 ! ! R11 R(9,11) 1.3948 estimate D2E/DX2 ! ! R12 R(9,12) 1.3954 estimate D2E/DX2 ! ! A1 A(2,7,10) 119.9808 estimate D2E/DX2 ! ! A2 A(2,7,12) 120.0106 estimate D2E/DX2 ! ! A3 A(10,7,12) 120.0086 estimate D2E/DX2 ! ! A4 A(6,8,10) 120.008 estimate D2E/DX2 ! ! A5 A(6,8,11) 119.992 estimate D2E/DX2 ! ! A6 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A7 A(4,9,11) 120.0249 estimate D2E/DX2 ! ! A8 A(4,9,12) 119.9811 estimate D2E/DX2 ! ! A9 A(11,9,12) 119.994 estimate D2E/DX2 ! ! A10 A(1,10,7) 119.9972 estimate D2E/DX2 ! ! A11 A(1,10,8) 120.0043 estimate D2E/DX2 ! ! A12 A(7,10,8) 119.9985 estimate D2E/DX2 ! ! A13 A(5,11,8) 119.984 estimate D2E/DX2 ! ! A14 A(5,11,9) 120.0113 estimate D2E/DX2 ! ! A15 A(8,11,9) 120.0047 estimate D2E/DX2 ! ! A16 A(3,12,7) 120.0128 estimate D2E/DX2 ! ! A17 A(3,12,9) 119.993 estimate D2E/DX2 ! ! A18 A(7,12,9) 119.9942 estimate D2E/DX2 ! ! D1 D(2,7,10,1) -0.052 estimate D2E/DX2 ! ! D2 D(2,7,10,8) 179.9532 estimate D2E/DX2 ! ! D3 D(12,7,10,1) -179.9729 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0323 estimate D2E/DX2 ! ! D5 D(2,7,12,3) 0.041 estimate D2E/DX2 ! ! D6 D(2,7,12,9) -179.9777 estimate D2E/DX2 ! ! D7 D(10,7,12,3) 179.9619 estimate D2E/DX2 ! ! D8 D(10,7,12,9) -0.0568 estimate D2E/DX2 ! ! D9 D(6,8,10,1) -0.0056 estimate D2E/DX2 ! ! D10 D(6,8,10,7) 179.9892 estimate D2E/DX2 ! ! D11 D(11,8,10,1) -179.9798 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0149 estimate D2E/DX2 ! ! D13 D(6,8,11,5) 0.0007 estimate D2E/DX2 ! ! D14 D(6,8,11,9) 179.9881 estimate D2E/DX2 ! ! D15 D(10,8,11,5) 179.975 estimate D2E/DX2 ! ! D16 D(10,8,11,9) -0.0376 estimate D2E/DX2 ! ! D17 D(4,9,11,5) 0.0311 estimate D2E/DX2 ! ! D18 D(4,9,11,8) -179.9563 estimate D2E/DX2 ! ! D19 D(12,9,11,5) -179.9995 estimate D2E/DX2 ! ! D20 D(12,9,11,8) 0.0131 estimate D2E/DX2 ! ! D21 D(4,9,12,3) -0.0151 estimate D2E/DX2 ! ! D22 D(4,9,12,7) -179.9964 estimate D2E/DX2 ! ! D23 D(11,9,12,3) -179.9846 estimate D2E/DX2 ! ! D24 D(11,9,12,7) 0.0341 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 -1.500579 -0.476907 0.000450 2 1 0 0.993848 -0.477103 0.001315 3 1 0 2.241558 1.683241 0.000634 4 1 0 0.994424 3.843813 -0.001258 5 1 0 -1.500723 3.843873 -0.002631 6 1 0 -2.747806 1.683569 -0.000862 7 7 0 0.444340 0.475410 0.000000 8 7 0 -1.648202 1.683386 -0.000682 9 7 0 0.444224 2.891670 -0.001199 10 5 0 -0.950820 0.475410 0.000000 11 5 0 -0.950601 2.891592 -0.001678 12 5 0 1.141878 1.683161 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 N 2.165553 1.099655 2.165375 3.413024 3.889707 8 N 2.165331 3.412938 3.889760 3.413344 2.165516 9 N 3.889675 3.413316 2.165806 1.099680 2.165528 10 B 1.099610 2.165414 3.413229 3.889745 3.413055 11 B 3.413102 3.889601 3.413209 2.165606 1.099761 12 B 3.412986 2.165330 1.099680 2.165678 3.413506 6 7 8 9 10 6 H 0.000000 7 N 3.413128 0.000000 8 N 1.099604 2.416183 0.000000 9 N 3.412999 2.416260 2.416236 0.000000 10 B 2.165365 1.395160 1.394829 2.790065 0.000000 11 B 2.165471 2.789946 1.395138 1.394825 2.416183 12 B 3.889684 1.394712 2.790080 1.395427 2.416205 11 12 11 B 0.000000 12 B 2.416356 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 7 0 1.098468 -0.859810 -0.000333 8 7 0 -1.293898 -0.521397 0.000230 9 7 0 0.195346 1.381325 -0.000070 10 5 0 -0.195598 -1.381215 0.000010 11 5 0 -1.098381 0.859973 -0.000207 12 5 0 1.294097 0.521114 0.000227 --------------------------------------------------------------------- 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=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) = -242.643827076 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 N -0.045359 0.342396 -0.045322 0.002077 -0.000057 0.002080 8 N -0.045344 0.002078 -0.000057 0.002079 -0.045392 0.342416 9 N -0.000057 0.002080 -0.045348 0.342385 -0.045345 0.002077 10 B 0.380287 -0.029165 0.004376 0.001017 0.004384 -0.029181 11 B 0.004380 0.001016 0.004378 -0.029166 0.380280 -0.029157 12 B 0.004380 -0.029180 0.380294 -0.029155 0.004378 0.001016 7 8 9 10 11 12 1 H -0.045359 -0.045344 -0.000057 0.380287 0.004380 0.004380 2 H 0.342396 0.002078 0.002080 -0.029165 0.001016 -0.029180 3 H -0.045322 -0.000057 -0.045348 0.004376 0.004378 0.380294 4 H 0.002077 0.002079 0.342385 0.001017 -0.029166 -0.029155 5 H -0.000057 -0.045392 -0.045345 0.004384 0.380280 0.004378 6 H 0.002080 0.342416 0.002077 -0.029181 -0.029157 0.001016 7 N 6.286725 -0.020940 -0.020949 0.479091 -0.022885 0.479429 8 N -0.020940 6.286928 -0.020927 0.479395 0.479065 -0.022891 9 N -0.020949 -0.020927 6.287180 -0.022886 0.479375 0.479009 10 B 0.479091 0.479395 -0.022886 3.484366 -0.011238 -0.011236 11 B -0.022885 0.479065 0.479375 -0.011238 3.484235 -0.011215 12 B 0.479429 -0.022891 0.479009 -0.011236 -0.011215 3.484354 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 N -0.436286 8 N -0.436411 9 N -0.436594 10 B 0.270791 11 B 0.270932 12 B 0.270816 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.185375 8 N -0.185497 9 N -0.185681 10 B 0.185474 11 B 0.185571 12 B 0.185508 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 7 0.035145853 -0.061393553 0.000110435 8 7 -0.070751417 0.000157280 -0.000024872 9 7 0.035672935 0.060983124 0.000003017 10 5 0.002376367 0.003867811 -0.000009995 11 5 0.002105002 -0.003942876 0.000026804 12 5 -0.004519899 0.000399970 -0.000038154 ------------------------------------------------------------------- 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 2.63647 0.03128 0.00000 0.04294 0.04294 2.67941 R8 2.63562 0.03153 0.00000 0.04322 0.04322 2.67884 R9 2.63584 0.03143 0.00000 0.04311 0.04311 2.67895 R10 2.63643 0.03127 0.00000 0.04292 0.04292 2.67935 R11 2.63584 0.03145 0.00000 0.04312 0.04312 2.67896 R12 2.63697 0.03105 0.00000 0.04265 0.04265 2.67963 A1 2.09406 -0.00578 0.00000 -0.01463 -0.01463 2.07943 A2 2.09458 -0.00581 0.00000 -0.01472 -0.01472 2.07986 A3 2.09455 0.01159 0.00000 0.02935 0.02935 2.12390 A4 2.09453 -0.00576 0.00000 -0.01459 -0.01459 2.07995 A5 2.09426 -0.00577 0.00000 -0.01462 -0.01462 2.07964 A6 2.09440 0.01153 0.00000 0.02921 0.02921 2.12360 A7 2.09483 -0.00583 0.00000 -0.01478 -0.01478 2.08005 A8 2.09407 -0.00576 0.00000 -0.01455 -0.01455 2.07951 A9 2.09429 0.01159 0.00000 0.02933 0.02933 2.12362 A10 2.09435 0.00578 0.00000 0.01462 0.01462 2.10897 A11 2.09447 0.00581 0.00000 0.01470 0.01470 2.10917 A12 2.09437 -0.01159 0.00000 -0.02932 -0.02932 2.06505 A13 2.09411 0.00579 0.00000 0.01468 0.01468 2.10879 A14 2.09459 0.00575 0.00000 0.01454 0.01454 2.10914 A15 2.09448 -0.01153 0.00000 -0.02922 -0.02922 2.06526 A16 2.09462 0.00579 0.00000 0.01467 0.01467 2.10929 A17 2.09427 0.00579 0.00000 0.01468 0.01468 2.10896 A18 2.09429 -0.01158 0.00000 -0.02935 -0.02935 2.06494 D1 -0.00091 0.00001 0.00000 0.00008 0.00008 -0.00083 D2 3.14078 0.00001 0.00000 0.00007 0.00007 3.14085 D3 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D4 0.00056 0.00000 0.00000 -0.00005 -0.00005 0.00051 D5 0.00072 -0.00001 0.00000 -0.00009 -0.00009 0.00062 D6 -3.14120 0.00000 0.00000 -0.00001 -0.00001 -3.14121 D7 3.14093 0.00000 0.00000 0.00003 0.00003 3.14096 D8 -0.00099 0.00001 0.00000 0.00011 0.00011 -0.00088 D9 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00010 D10 3.14140 0.00000 0.00000 0.00000 0.00000 3.14141 D11 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D12 0.00026 0.00000 0.00000 -0.00003 -0.00003 0.00023 D13 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D14 3.14138 0.00001 0.00000 0.00006 0.00006 3.14144 D15 3.14116 0.00000 0.00000 0.00002 0.00002 3.14117 D16 -0.00066 0.00001 0.00000 0.00009 0.00009 -0.00056 D17 0.00054 0.00000 0.00000 -0.00002 -0.00002 0.00052 D18 -3.14083 -0.00002 0.00000 -0.00010 -0.00010 -3.14093 D19 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D20 0.00023 -0.00001 0.00000 -0.00005 -0.00005 0.00018 D21 -0.00026 0.00001 0.00000 0.00006 0.00006 -0.00021 D22 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D23 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D24 0.00060 -0.00001 0.00000 -0.00007 -0.00007 0.00053 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 -1.545831 -0.555395 0.000497 2 1 0 0.969505 -0.434895 0.001267 3 1 0 2.332109 1.683335 0.000658 4 1 0 0.970024 3.801623 -0.001278 5 1 0 -1.545849 3.922225 -0.002670 6 1 0 -2.699208 1.683636 -0.000909 7 7 0 0.449585 0.466238 0.000058 8 7 0 -1.658879 1.683405 -0.000707 9 7 0 0.449615 2.900778 -0.001186 10 5 0 -0.968147 0.445427 0.000024 11 5 0 -0.967879 2.921476 -0.001667 12 5 0 1.176500 1.683259 0.000002 --------------------------------------------------------------------- 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 N 2.241745 1.040365 2.241700 3.375744 3.990691 8 N 2.241653 3.375737 3.990988 3.376090 2.241672 9 N 3.990857 3.375945 2.241864 1.040359 2.241703 10 B 1.155580 2.128253 3.524784 3.875637 3.524468 11 B 3.524580 3.875395 3.524616 2.128410 1.155660 12 B 3.524579 2.128244 1.155609 2.128403 3.524793 6 7 8 9 10 6 H 0.000000 7 N 3.375938 0.000000 8 N 1.040328 2.434568 0.000000 9 N 3.375873 2.434540 2.434696 0.000000 10 B 2.128317 1.417885 1.417639 2.835278 0.000000 11 B 2.128320 2.835031 1.417851 1.417645 2.476049 12 B 3.875708 1.417584 2.835380 1.417998 2.476235 11 12 11 B 0.000000 12 B 2.476196 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 7 0 0.371510 -1.355531 -0.000303 8 7 0 -1.359827 0.356074 0.000210 9 7 0 0.988286 0.999585 -0.000064 10 5 0 -1.005247 -1.016506 0.000011 11 5 0 -0.377725 1.378705 -0.000171 12 5 0 1.383023 -0.362362 0.000197 --------------------------------------------------------------------- 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=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) = -242.678849917 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 7 0.013373168 -0.023471115 0.000070764 8 7 -0.026924008 0.000092712 -0.000022719 9 7 0.013659102 0.023222412 0.000010015 10 5 0.000797929 0.001235340 -0.000009274 11 5 0.000664903 -0.001260485 0.000018043 12 5 -0.001552287 0.000215923 -0.000030864 ------------------------------------------------------------------- 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=-1.63033759D-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 2.67941 0.01056 0.02537 -0.00415 0.02122 2.70063 R8 2.67884 0.01071 0.02553 -0.00395 0.02158 2.70043 R9 2.67895 0.01067 0.02546 -0.00395 0.02151 2.70047 R10 2.67935 0.01059 0.02535 -0.00404 0.02132 2.70067 R11 2.67896 0.01065 0.02547 -0.00407 0.02141 2.70037 R12 2.67963 0.01046 0.02520 -0.00420 0.02100 2.70062 A1 2.07943 -0.00224 -0.00864 -0.00019 -0.00884 2.07059 A2 2.07986 -0.00228 -0.00869 -0.00055 -0.00924 2.07062 A3 2.12390 0.00452 0.01734 0.00074 0.01808 2.14198 A4 2.07995 -0.00229 -0.00862 -0.00068 -0.00930 2.07065 A5 2.07964 -0.00228 -0.00864 -0.00052 -0.00916 2.07047 A6 2.12360 0.00456 0.01725 0.00121 0.01846 2.14207 A7 2.08005 -0.00229 -0.00873 -0.00053 -0.00926 2.07079 A8 2.07951 -0.00224 -0.00860 -0.00029 -0.00888 2.07063 A9 2.12362 0.00454 0.01733 0.00081 0.01814 2.14176 A10 2.10897 0.00228 0.00864 0.00055 0.00919 2.11815 A11 2.10917 0.00229 0.00868 0.00051 0.00919 2.11837 A12 2.06505 -0.00457 -0.01732 -0.00106 -0.01838 2.04666 A13 2.10879 0.00228 0.00867 0.00052 0.00919 2.11798 A14 2.10914 0.00227 0.00859 0.00058 0.00917 2.11831 A15 2.06526 -0.00455 -0.01726 -0.00110 -0.01836 2.04690 A16 2.10929 0.00224 0.00866 0.00022 0.00888 2.11817 A17 2.10896 0.00226 0.00867 0.00039 0.00906 2.11802 A18 2.06494 -0.00450 -0.01734 -0.00060 -0.01794 2.04700 D1 -0.00083 0.00001 0.00005 0.00035 0.00039 -0.00043 D2 3.14085 0.00001 0.00004 0.00031 0.00035 3.14120 D3 -3.14116 0.00000 -0.00003 -0.00020 -0.00022 -3.14139 D4 0.00051 -0.00001 -0.00003 -0.00023 -0.00027 0.00025 D5 0.00062 -0.00001 -0.00005 -0.00033 -0.00038 0.00024 D6 -3.14121 0.00000 -0.00001 -0.00013 -0.00014 -3.14135 D7 3.14096 0.00000 0.00002 0.00021 0.00024 3.14120 D8 -0.00088 0.00001 0.00007 0.00041 0.00048 -0.00040 D9 -0.00010 0.00000 0.00000 0.00000 -0.00001 -0.00011 D10 3.14141 0.00000 0.00000 0.00003 0.00003 3.14144 D11 -3.14128 0.00000 -0.00003 -0.00018 -0.00021 -3.14150 D12 0.00023 0.00000 -0.00002 -0.00015 -0.00017 0.00005 D13 -0.00001 0.00000 -0.00001 -0.00003 -0.00005 -0.00005 D14 3.14144 0.00001 0.00003 0.00015 0.00018 -3.14156 D15 3.14117 0.00000 0.00001 0.00014 0.00016 3.14133 D16 -0.00056 0.00001 0.00006 0.00033 0.00039 -0.00018 D17 0.00052 0.00000 -0.00001 -0.00016 -0.00017 0.00035 D18 -3.14093 -0.00001 -0.00006 -0.00034 -0.00040 -3.14133 D19 -3.14156 0.00000 0.00001 0.00005 0.00006 -3.14150 D20 0.00018 -0.00001 -0.00003 -0.00014 -0.00017 0.00001 D21 -0.00021 0.00001 0.00003 0.00018 0.00022 0.00001 D22 -3.14155 0.00000 -0.00001 -0.00002 -0.00003 -3.14158 D23 -3.14131 0.00000 0.00001 -0.00002 -0.00002 -3.14133 D24 0.00053 -0.00001 -0.00004 -0.00022 -0.00026 0.00027 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 -1.570401 -0.597914 0.000549 2 1 0 0.951406 -0.403228 0.001243 3 1 0 2.380886 1.683319 0.000551 4 1 0 0.951720 3.770027 -0.001383 5 1 0 -1.570293 3.964694 -0.002539 6 1 0 -2.662557 1.683644 -0.001132 7 7 0 0.451228 0.463135 0.000282 8 7 0 -1.662164 1.683455 -0.000827 9 7 0 0.451401 2.903775 -0.001124 10 5 0 -0.977479 0.429136 0.000060 11 5 0 -0.977169 2.937729 -0.001545 12 5 0 1.194968 1.683341 -0.000045 --------------------------------------------------------------------- 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 N 2.283158 1.000382 2.283074 3.344552 4.043200 8 N 2.283214 3.344398 4.043050 3.344573 2.283089 9 N 4.043454 3.344590 2.283074 1.000355 2.283155 10 B 1.185912 2.100816 3.584912 3.857896 3.584914 11 B 3.585066 3.857642 3.584701 2.100793 1.185940 12 B 3.584884 2.100736 1.185918 2.100816 3.584863 6 7 8 9 10 6 H 0.000000 7 N 3.344443 0.000000 8 N 1.000392 2.440412 0.000000 9 N 3.344466 2.440641 2.440562 0.000000 10 B 2.100781 1.429112 1.429025 2.857541 0.000000 11 B 2.100776 2.857260 1.429133 1.428974 2.508594 12 B 3.857524 1.429003 2.857132 1.429109 2.508497 11 12 11 B 0.000000 12 B 2.508320 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 1.994576 -0.000226 6 1 0 -0.792834 2.275174 0.000071 7 7 0 -0.920439 -1.066834 -0.000149 8 7 0 -0.463736 1.330463 0.000095 9 7 0 1.384262 -0.263666 -0.000039 10 5 0 -1.422800 0.271072 0.000009 11 5 0 0.946113 1.096478 -0.000037 12 5 0 0.476576 -1.367503 0.000071 --------------------------------------------------------------------- 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 198.1755963914 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= 11131 IAlg= 4 N= 120 NDim= 120 NE2= 13978600 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684235568 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 7 -0.004070643 0.006809824 0.000014301 8 7 0.007863122 0.000032775 -0.000004207 9 7 -0.003918725 -0.006897363 0.000011055 10 5 0.001319054 0.002203321 -0.000006555 11 5 0.001249020 -0.002196818 -0.000005438 12 5 -0.002452909 0.000044589 -0.000006000 ------------------------------------------------------------------- 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=-6.79992165D-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 2.70063 0.00124 -0.00153 0.00523 0.00370 2.70432 R8 2.70043 0.00134 -0.00156 0.00548 0.00392 2.70434 R9 2.70047 0.00128 -0.00155 0.00534 0.00379 2.70425 R10 2.70067 0.00128 -0.00154 0.00531 0.00377 2.70444 R11 2.70037 0.00132 -0.00154 0.00541 0.00386 2.70423 R12 2.70062 0.00127 -0.00152 0.00527 0.00376 2.70438 A1 2.07059 -0.00017 0.00064 -0.00190 -0.00126 2.06933 A2 2.07062 -0.00018 0.00067 -0.00200 -0.00133 2.06929 A3 2.14198 0.00035 -0.00130 0.00390 0.00259 2.14457 A4 2.07065 -0.00017 0.00067 -0.00197 -0.00129 2.06935 A5 2.07047 -0.00013 0.00066 -0.00175 -0.00109 2.06939 A6 2.14207 0.00030 -0.00133 0.00371 0.00238 2.14445 A7 2.07079 -0.00019 0.00067 -0.00206 -0.00139 2.06940 A8 2.07063 -0.00015 0.00064 -0.00180 -0.00116 2.06947 A9 2.14176 0.00034 -0.00131 0.00386 0.00255 2.14432 A10 2.11815 0.00015 -0.00066 0.00187 0.00121 2.11937 A11 2.11837 0.00015 -0.00066 0.00189 0.00122 2.11959 A12 2.04666 -0.00031 0.00133 -0.00376 -0.00244 2.04423 A13 2.11798 0.00016 -0.00066 0.00189 0.00123 2.11921 A14 2.11831 0.00015 -0.00066 0.00187 0.00121 2.11951 A15 2.04690 -0.00031 0.00132 -0.00376 -0.00243 2.04447 A16 2.11817 0.00019 -0.00064 0.00198 0.00134 2.11951 A17 2.11802 0.00018 -0.00065 0.00197 0.00131 2.11933 A18 2.04700 -0.00037 0.00129 -0.00395 -0.00266 2.04434 D1 -0.00043 0.00001 -0.00003 0.00027 0.00024 -0.00019 D2 3.14120 0.00000 -0.00003 0.00024 0.00021 3.14141 D3 -3.14139 0.00000 0.00002 -0.00011 -0.00009 -3.14148 D4 0.00025 0.00000 0.00002 -0.00014 -0.00012 0.00012 D5 0.00024 0.00000 0.00003 -0.00018 -0.00015 0.00009 D6 -3.14135 0.00000 0.00001 -0.00014 -0.00013 -3.14148 D7 3.14120 0.00000 -0.00002 0.00020 0.00018 3.14138 D8 -0.00040 0.00000 -0.00003 0.00024 0.00020 -0.00020 D9 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00008 D10 3.14144 0.00000 0.00000 0.00007 0.00007 3.14151 D11 -3.14150 0.00000 0.00002 -0.00008 -0.00007 -3.14157 D12 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 D13 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D14 -3.14156 0.00000 -0.00001 0.00001 -0.00001 -3.14157 D15 3.14133 0.00000 -0.00001 0.00016 0.00015 3.14148 D16 -0.00018 0.00000 -0.00003 0.00013 0.00010 -0.00008 D17 0.00035 0.00000 0.00001 -0.00021 -0.00019 0.00015 D18 -3.14133 0.00000 0.00003 -0.00017 -0.00014 -3.14148 D19 -3.14150 0.00000 0.00000 -0.00006 -0.00006 -3.14156 D20 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D21 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00003 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D23 -3.14133 0.00000 0.00000 -0.00011 -0.00011 -3.14144 D24 0.00027 0.00000 0.00002 -0.00015 -0.00013 0.00013 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 -1.576055 -0.607707 0.000568 2 1 0 0.956939 -0.412925 0.001241 3 1 0 2.392339 1.683317 0.000476 4 1 0 0.957264 3.779790 -0.001428 5 1 0 -1.575907 3.974493 -0.002458 6 1 0 -2.673839 1.683561 -0.001220 7 7 0 0.451621 0.462384 0.000402 8 7 0 -1.663138 1.683467 -0.000894 9 7 0 0.451898 2.904512 -0.001089 10 5 0 -0.978998 0.426568 0.000070 11 5 0 -0.978673 2.940303 -0.001541 12 5 0 1.198093 1.683351 -0.000036 --------------------------------------------------------------------- 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 N 2.292720 1.010699 2.292829 3.355721 4.055340 8 N 2.292829 3.355543 4.055478 3.355753 2.292686 9 N 4.055648 3.355661 2.292735 1.010696 2.292783 10 B 1.194237 2.110118 3.597962 3.872107 3.597788 11 B 3.597950 3.871787 3.597742 2.110116 1.194252 12 B 3.597894 2.110102 1.194246 2.110227 3.597834 6 7 8 9 10 6 H 0.000000 7 N 3.355559 0.000000 8 N 1.010701 2.441977 0.000000 9 N 3.355734 2.442129 2.442198 0.000000 10 B 2.110100 1.431067 1.431029 2.861411 0.000000 11 B 2.110210 2.861088 1.431128 1.431019 2.513736 12 B 3.871932 1.431077 2.861231 1.431098 2.513808 11 12 11 B 0.000000 12 B 2.513611 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 -0.842902 -2.269069 0.000057 3 1 0 1.687137 -2.037758 0.000183 4 1 0 2.386673 0.404637 0.000041 5 1 0 0.921079 2.479944 -0.000097 6 1 0 -1.543692 1.864537 0.000026 7 7 0 -0.490983 -1.321617 -0.000074 8 7 0 -0.899178 1.086002 0.000044 9 7 0 1.390202 0.235667 -0.000021 10 5 0 -1.430965 -0.242549 0.000005 11 5 0 0.505405 1.360367 -0.000016 12 5 0 0.925518 -1.117888 0.000033 --------------------------------------------------------------------- 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 197.6874952818 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) = -242.684579906 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 7 0.000269148 -0.000414487 0.000010487 8 7 -0.000397475 -0.000017601 -0.000003667 9 7 0.000246047 0.000366905 0.000003806 10 5 0.000376889 0.000615717 -0.000002427 11 5 0.000265424 -0.000581526 -0.000003280 12 5 -0.000766140 0.000040555 -0.000001156 ------------------------------------------------------------------- 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=-6.00318529D-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 2.70432 -0.00038 -0.00020 -0.00057 -0.00078 2.70355 R8 2.70434 -0.00038 -0.00021 -0.00056 -0.00077 2.70357 R9 2.70425 -0.00036 -0.00021 -0.00053 -0.00074 2.70352 R10 2.70444 -0.00038 -0.00021 -0.00056 -0.00077 2.70367 R11 2.70423 -0.00035 -0.00021 -0.00049 -0.00070 2.70353 R12 2.70438 -0.00039 -0.00021 -0.00058 -0.00079 2.70359 A1 2.06933 -0.00001 0.00007 -0.00010 -0.00003 2.06930 A2 2.06929 0.00000 0.00007 -0.00003 0.00004 2.06933 A3 2.14457 0.00001 -0.00014 0.00013 -0.00002 2.14455 A4 2.06935 -0.00003 0.00007 -0.00019 -0.00012 2.06923 A5 2.06939 -0.00004 0.00006 -0.00025 -0.00019 2.06920 A6 2.14445 0.00008 -0.00013 0.00044 0.00031 2.14475 A7 2.06940 -0.00001 0.00008 -0.00009 -0.00002 2.06938 A8 2.06947 -0.00004 0.00006 -0.00025 -0.00018 2.06928 A9 2.14432 0.00005 -0.00014 0.00034 0.00020 2.14452 A10 2.11937 0.00003 -0.00007 0.00023 0.00016 2.11953 A11 2.11959 0.00000 -0.00007 0.00003 -0.00004 2.11955 A12 2.04423 -0.00004 0.00013 -0.00026 -0.00012 2.04411 A13 2.11921 0.00006 -0.00007 0.00034 0.00027 2.11948 A14 2.11951 0.00003 -0.00007 0.00014 0.00008 2.11959 A15 2.04447 -0.00009 0.00013 -0.00049 -0.00035 2.04411 A16 2.11951 -0.00001 -0.00007 0.00000 -0.00007 2.11944 A17 2.11933 0.00002 -0.00007 0.00016 0.00009 2.11942 A18 2.04434 -0.00001 0.00015 -0.00016 -0.00001 2.04433 D1 -0.00019 0.00000 -0.00001 0.00010 0.00008 -0.00011 D2 3.14141 0.00000 -0.00001 0.00009 0.00008 3.14149 D3 -3.14148 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D4 0.00012 0.00000 0.00001 -0.00005 -0.00004 0.00008 D5 0.00009 0.00000 0.00001 -0.00004 -0.00003 0.00006 D6 -3.14148 0.00000 0.00001 -0.00006 -0.00006 -3.14154 D7 3.14138 0.00000 -0.00001 0.00010 0.00009 3.14147 D8 -0.00020 0.00000 -0.00001 0.00008 0.00006 -0.00013 D9 -0.00008 0.00000 0.00000 0.00004 0.00003 -0.00004 D10 3.14151 0.00000 0.00000 0.00004 0.00004 3.14154 D11 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D12 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 D13 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D14 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D15 3.14148 0.00000 -0.00001 0.00006 0.00006 3.14154 D16 -0.00008 0.00000 -0.00001 0.00003 0.00002 -0.00006 D17 0.00015 0.00000 0.00001 -0.00009 -0.00008 0.00008 D18 -3.14148 0.00000 0.00001 -0.00005 -0.00004 -3.14152 D19 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D21 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D23 -3.14144 0.00000 0.00001 -0.00008 -0.00007 -3.14151 D24 0.00013 0.00000 0.00001 -0.00005 -0.00005 0.00009 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 -1.576278 -0.607949 0.000564 2 1 0 0.956302 -0.411762 0.001238 3 1 0 2.392587 1.683301 0.000436 4 1 0 0.956582 3.778493 -0.001437 5 1 0 -1.576112 3.974908 -0.002432 6 1 0 -2.672320 1.683528 -0.001241 7 7 0 0.451461 0.462705 0.000449 8 7 0 -1.662591 1.683465 -0.000918 9 7 0 0.451601 2.904119 -0.001074 10 5 0 -0.978747 0.426849 0.000074 11 5 0 -0.978595 2.940093 -0.001548 12 5 0 1.197656 1.683361 -0.000022 --------------------------------------------------------------------- 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 N 2.293038 1.009731 2.292995 3.354042 4.055444 8 N 2.293040 3.353890 4.055179 3.353984 2.293075 9 N 4.055479 3.354071 2.292995 1.009721 2.293079 10 B 1.194927 2.108953 3.597855 3.870274 3.597996 11 B 3.598032 3.870241 3.597833 2.108987 1.194935 12 B 3.597890 2.108979 1.194931 2.108956 3.597914 6 7 8 9 10 6 H 0.000000 7 N 3.353866 0.000000 8 N 1.009729 2.441203 0.000000 9 N 3.353912 2.441414 2.441271 0.000000 10 B 2.108895 1.430657 1.430640 2.860553 0.000000 11 B 2.108948 2.860510 1.430722 1.430649 2.513245 12 B 3.869977 1.430667 2.860248 1.430681 2.513076 11 12 11 B 0.000000 12 B 2.513055 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 -2.425569 1.057151 0.000021 2 1 0 -1.945972 -1.437330 0.000025 3 1 0 0.297249 -2.629036 0.000109 4 1 0 2.217763 -0.966637 0.000023 5 1 0 2.128268 1.572085 -0.000053 6 1 0 -0.271803 2.403803 0.000021 7 7 0 -1.133788 -0.837401 -0.000047 8 7 0 -0.158376 1.400465 0.000028 9 7 0 1.292171 -0.563133 -0.000013 10 5 0 -1.330168 0.579714 0.000004 11 5 0 1.167168 0.862044 -0.000015 12 5 0 0.163003 -1.441670 0.000026 --------------------------------------------------------------------- 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 197.7435850444 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) = -242.684587264 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 -0.000078808 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 7 -0.000023987 -0.000015281 0.000006461 8 7 -0.000028191 0.000060932 -0.000002590 9 7 -0.000012140 0.000006785 0.000002300 10 5 0.000095032 0.000140724 -0.000001416 11 5 0.000148938 -0.000212418 -0.000000134 12 5 -0.000169723 0.000011231 -0.000002432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212418 RMS 0.000066080 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=-1.10189423D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09057 -0.09057 Iteration 1 RMS(Cart)= 0.00009604 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 2.70355 -0.00005 -0.00007 -0.00004 -0.00011 2.70344 R8 2.70357 -0.00004 -0.00007 -0.00002 -0.00009 2.70348 R9 2.70352 -0.00004 -0.00007 -0.00002 -0.00008 2.70343 R10 2.70367 -0.00009 -0.00007 -0.00014 -0.00021 2.70346 R11 2.70353 -0.00009 -0.00006 -0.00016 -0.00023 2.70331 R12 2.70359 -0.00006 -0.00007 -0.00009 -0.00016 2.70344 A1 2.06930 0.00002 0.00000 0.00008 0.00008 2.06938 A2 2.06933 -0.00001 0.00000 -0.00007 -0.00006 2.06927 A3 2.14455 -0.00001 0.00000 -0.00002 -0.00002 2.14454 A4 2.06923 0.00002 -0.00001 0.00011 0.00009 2.06933 A5 2.06920 0.00002 -0.00002 0.00010 0.00009 2.06928 A6 2.14475 -0.00004 0.00003 -0.00021 -0.00018 2.14457 A7 2.06938 0.00000 0.00000 -0.00003 -0.00003 2.06935 A8 2.06928 0.00003 -0.00002 0.00018 0.00016 2.06945 A9 2.14452 -0.00002 0.00002 -0.00015 -0.00013 2.14439 A10 2.11953 -0.00001 0.00001 -0.00006 -0.00004 2.11948 A11 2.11955 0.00000 0.00000 0.00000 -0.00001 2.11955 A12 2.04411 0.00001 -0.00001 0.00006 0.00005 2.04416 A13 2.11948 -0.00003 0.00002 -0.00019 -0.00016 2.11932 A14 2.11959 -0.00002 0.00001 -0.00009 -0.00008 2.11951 A15 2.04411 0.00006 -0.00003 0.00028 0.00025 2.04436 A16 2.11944 0.00000 -0.00001 -0.00001 -0.00002 2.11942 A17 2.11942 0.00000 0.00001 -0.00002 -0.00001 2.11940 A18 2.04433 0.00001 0.00000 0.00003 0.00003 2.04436 D1 -0.00011 0.00000 0.00001 0.00005 0.00006 -0.00005 D2 3.14149 0.00000 0.00001 0.00005 0.00005 3.14154 D3 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155 D4 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D5 0.00006 0.00000 0.00000 -0.00003 -0.00004 0.00002 D6 -3.14154 0.00000 -0.00001 -0.00002 -0.00003 -3.14157 D7 3.14147 0.00000 0.00001 0.00005 0.00006 3.14153 D8 -0.00013 0.00000 0.00001 0.00006 0.00007 -0.00006 D9 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D10 3.14154 0.00000 0.00000 0.00002 0.00002 3.14157 D11 -3.14157 0.00000 0.00000 -0.00001 -0.00002 -3.14159 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 3.14154 0.00000 0.00001 0.00003 0.00003 3.14157 D16 -0.00006 0.00000 0.00000 0.00003 0.00004 -0.00002 D17 0.00008 0.00000 -0.00001 -0.00003 -0.00004 0.00004 D18 -3.14152 0.00000 0.00000 -0.00004 -0.00004 -3.14156 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D23 -3.14151 0.00000 -0.00001 -0.00003 -0.00003 -3.14155 D24 0.00009 0.00000 0.00000 -0.00004 -0.00005 0.00004 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=-1.028625D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.1949 -DE/DX = 0.0001 ! ! R2 R(2,7) 1.0097 -DE/DX = 0.0 ! ! R3 R(3,12) 1.1949 -DE/DX = 0.0001 ! ! R4 R(4,9) 1.0097 -DE/DX = 0.0 ! ! R5 R(5,11) 1.1949 -DE/DX = 0.0001 ! ! R6 R(6,8) 1.0097 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4307 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4307 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4306 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(2,7,10) 118.5622 -DE/DX = 0.0 ! ! A2 A(2,7,12) 118.5639 -DE/DX = 0.0 ! ! A3 A(10,7,12) 122.8739 -DE/DX = 0.0 ! ! A4 A(6,8,10) 118.5584 -DE/DX = 0.0 ! ! A5 A(6,8,11) 118.5563 -DE/DX = 0.0 ! ! A6 A(10,8,11) 122.8853 -DE/DX = 0.0 ! ! A7 A(4,9,11) 118.567 -DE/DX = 0.0 ! ! A8 A(4,9,12) 118.5613 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8717 -DE/DX = 0.0 ! ! A10 A(1,10,7) 121.4399 -DE/DX = 0.0 ! ! A11 A(1,10,8) 121.4414 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1187 -DE/DX = 0.0 ! ! A13 A(5,11,8) 121.4373 -DE/DX = 0.0 ! ! A14 A(5,11,9) 121.4436 -DE/DX = 0.0 ! ! A15 A(8,11,9) 117.119 -DE/DX = 0.0001 ! ! A16 A(3,12,7) 121.4348 -DE/DX = 0.0 ! ! A17 A(3,12,9) 121.4337 -DE/DX = 0.0 ! ! A18 A(7,12,9) 117.1314 -DE/DX = 0.0 ! ! D1 D(2,7,10,1) -0.0061 -DE/DX = 0.0 ! ! D2 D(2,7,10,8) 179.9942 -DE/DX = 0.0 ! ! D3 D(12,7,10,1) -179.9955 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) 0.0048 -DE/DX = 0.0 ! ! D5 D(2,7,12,3) 0.0034 -DE/DX = 0.0 ! ! D6 D(2,7,12,9) -179.997 -DE/DX = 0.0 ! ! D7 D(10,7,12,3) 179.9928 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) -0.0075 -DE/DX = 0.0 ! ! D9 D(6,8,10,1) -0.0025 -DE/DX = 0.0 ! ! D10 D(6,8,10,7) 179.9973 -DE/DX = 0.0 ! ! D11 D(11,8,10,1) -179.9989 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0009 -DE/DX = 0.0 ! ! D13 D(6,8,11,5) 0.0003 -DE/DX = 0.0 ! ! D14 D(6,8,11,9) -179.9996 -DE/DX = 0.0 ! ! D15 D(10,8,11,5) 179.9967 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) -0.0033 -DE/DX = 0.0 ! ! D17 D(4,9,11,5) 0.0043 -DE/DX = 0.0 ! ! D18 D(4,9,11,8) -179.9957 -DE/DX = 0.0 ! ! D19 D(12,9,11,5) -179.9997 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.0002 -DE/DX = 0.0 ! ! D21 D(4,9,12,3) 0.0005 -DE/DX = 0.0 ! ! D22 D(4,9,12,7) -179.9991 -DE/DX = 0.0 ! ! D23 D(11,9,12,3) -179.9954 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) 0.005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.576278 -0.607949 0.000564 2 1 0 0.956302 -0.411762 0.001238 3 1 0 2.392587 1.683301 0.000436 4 1 0 0.956582 3.778493 -0.001437 5 1 0 -1.576112 3.974908 -0.002432 6 1 0 -2.672320 1.683528 -0.001241 7 7 0 0.451461 0.462705 0.000449 8 7 0 -1.662591 1.683465 -0.000918 9 7 0 0.451601 2.904119 -0.001074 10 5 0 -0.978747 0.426849 0.000074 11 5 0 -0.978595 2.940093 -0.001548 12 5 0 1.197656 1.683361 -0.000022 --------------------------------------------------------------------- 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 N 2.293038 1.009731 2.292995 3.354042 4.055444 8 N 2.293040 3.353890 4.055179 3.353984 2.293075 9 N 4.055479 3.354071 2.292995 1.009721 2.293079 10 B 1.194927 2.108953 3.597855 3.870274 3.597996 11 B 3.598032 3.870241 3.597833 2.108987 1.194935 12 B 3.597890 2.108979 1.194931 2.108956 3.597914 6 7 8 9 10 6 H 0.000000 7 N 3.353866 0.000000 8 N 1.009729 2.441203 0.000000 9 N 3.353912 2.441414 2.441271 0.000000 10 B 2.108895 1.430657 1.430640 2.860553 0.000000 11 B 2.108948 2.860510 1.430722 1.430649 2.513245 12 B 3.869977 1.430667 2.860248 1.430681 2.513076 11 12 11 B 0.000000 12 B 2.513055 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 -2.425569 1.057151 0.000021 2 1 0 -1.945972 -1.437330 0.000025 3 1 0 0.297249 -2.629036 0.000109 4 1 0 2.217763 -0.966637 0.000023 5 1 0 2.128268 1.572085 -0.000053 6 1 0 -0.271803 2.403803 0.000021 7 7 0 -1.133788 -0.837401 -0.000047 8 7 0 -0.158376 1.400465 0.000028 9 7 0 1.292171 -0.563133 -0.000013 10 5 0 -1.330168 0.579714 0.000004 11 5 0 1.167168 0.862044 -0.000015 12 5 0 0.163003 -1.441670 0.000026 --------------------------------------------------------------------- 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 N -0.037319 0.356190 -0.037330 0.002240 -0.000062 0.002242 8 N -0.037317 0.002242 -0.000062 0.002241 -0.037330 0.356183 9 N -0.000062 0.002241 -0.037335 0.356187 -0.037334 0.002242 10 B 0.383128 -0.030043 0.002908 0.000833 0.002908 -0.030043 11 B 0.002907 0.000833 0.002907 -0.030033 0.383111 -0.030033 12 B 0.002906 -0.030038 0.383126 -0.030044 0.002907 0.000834 7 8 9 10 11 12 1 H -0.037319 -0.037317 -0.000062 0.383128 0.002907 0.002906 2 H 0.356190 0.002242 0.002241 -0.030043 0.000833 -0.030038 3 H -0.037330 -0.000062 -0.037335 0.002908 0.002907 0.383126 4 H 0.002240 0.002241 0.356187 0.000833 -0.030033 -0.030044 5 H -0.000062 -0.037330 -0.037334 0.002908 0.383111 0.002907 6 H 0.002242 0.356183 0.002242 -0.030043 -0.030033 0.000834 7 N 6.335033 -0.026638 -0.026597 0.460180 -0.017042 0.460202 8 N -0.026638 6.335125 -0.026604 0.460213 0.460171 -0.017054 9 N -0.026597 -0.026604 6.335191 -0.017055 0.460142 0.460174 10 B 0.460180 0.460213 -0.017055 3.477690 -0.009058 -0.009048 11 B -0.017042 0.460171 0.460142 -0.009058 3.477536 -0.009063 12 B 0.460202 -0.017054 0.460174 -0.009048 -0.009063 3.477632 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 N -0.471099 8 N -0.471170 9 N -0.471190 10 B 0.307386 11 B 0.307621 12 B 0.307465 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220710 8 N -0.220785 9 N -0.220807 10 B 0.220663 11 B 0.220911 12 B 0.220727 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= 4.7692 YYY= 13.5775 ZZZ= 0.0000 XYY= -4.7683 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= 1.977435850444D+02 E-N=-9.594896073831D+02 KE= 2.403797625250D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\22-Nov- 2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\borazine optimisatio n\\0,1\H,-1.5762778978,-0.6079489937,0.0005639275\H,0.9563016404,-0.41 17615849,0.0012376727\H,2.392587061,1.6833013064,0.0004355507\H,0.9565 819618,3.7784931111,-0.0014369276\H,-1.5761119437,3.9749082884,-0.0024 324905\H,-2.6723202635,1.6835282381,-0.0012408431\N,0.4514607455,0.462 7053258,0.0004492431\N,-1.6625913595,1.683465388,-0.0009176623\N,0.451 6008847,2.9041185345,-0.0010737047\B,-0.9787466668,0.4268487855,0.0000 743136\B,-0.978595299,2.9400931642,-0.001547737\B,1.197656097,1.683361 3965,-0.0000223423\\Version=EM64L-G09RevC.01\State=1-A\HF=-242.6845873 \RMSD=3.385e-09\RMSF=6.608e-05\Dipole=-0.0000414,0.000072,0.0000547\Qu adrupole=0.8859968,0.887369,-1.7733658,-0.0000906,0.0009396,-0.001753\ PG=C01 [X(B3H6N3)]\\@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 5 minutes 8.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 16:37:16 2012.