Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/63688/Gau-16500.inp -scrdir=/home/scan-user-1/run/63688/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 16501. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 16-Oct-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2697817.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- borazine optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.3059 0.19152 0.01898 N 0.58069 1.07405 0.61096 B -0.91108 0.98135 0.54729 N -1.24816 -0.04926 -0.14514 B -0.19383 -0.93081 -0.73614 N 0.42259 -0.81044 -0.65472 H 2.08639 0.79633 -0.90457 H 1.03368 1.85564 1.13626 H -1.40855 0.86484 1.79903 H -2.25844 -0.27059 -0.29473 H -0.40912 -2.16883 -0.23728 H 0.99994 -1.5338 -1.13994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2866 estimate D2E/DX2 ! ! R2 R(1,6) 1.496 estimate D2E/DX2 ! ! R3 R(1,7) 1.352 estimate D2E/DX2 ! ! R4 R(2,3) 1.496 estimate D2E/DX2 ! ! R5 R(2,8) 1.045 estimate D2E/DX2 ! ! R6 R(3,4) 1.2866 estimate D2E/DX2 ! ! R7 R(3,9) 1.352 estimate D2E/DX2 ! ! R8 R(4,5) 1.496 estimate D2E/DX2 ! ! R9 R(4,10) 1.045 estimate D2E/DX2 ! ! R10 R(5,6) 0.6333 estimate D2E/DX2 ! ! R11 R(5,11) 1.352 estimate D2E/DX2 ! ! R12 R(6,12) 1.045 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.5 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4419 estimate D2E/DX2 ! ! A3 A(6,1,7) 109.4418 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.5 estimate D2E/DX2 ! ! A8 A(2,3,9) 109.4418 estimate D2E/DX2 ! ! A9 A(4,3,9) 109.4418 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.5458 estimate D2E/DX2 ! ! A14 A(4,5,11) 106.3554 estimate D2E/DX2 ! ! A15 A(6,5,11) 106.3554 estimate D2E/DX2 ! ! A16 A(1,6,5) 139.4542 estimate D2E/DX2 ! ! A17 A(1,6,12) 110.273 estimate D2E/DX2 ! ! A18 A(5,6,12) 110.2728 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 119.9636 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -60.0363 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0002 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -180.0 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -119.9636 estimate D2E/DX2 ! ! D8 D(7,1,6,12) 60.0363 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0001 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 119.9637 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(8,2,3,9) -60.0364 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D15 D(9,3,4,5) -119.9636 estimate D2E/DX2 ! ! D16 D(9,3,4,10) 60.0364 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0001 estimate D2E/DX2 ! ! D18 D(3,4,5,11) 121.6361 estimate D2E/DX2 ! ! D19 D(10,4,5,6) -180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,11) -58.3639 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.0001 estimate D2E/DX2 ! ! D22 D(4,5,6,12) 180.0 estimate D2E/DX2 ! ! D23 D(11,5,6,1) -121.6361 estimate D2E/DX2 ! ! D24 D(11,5,6,12) 58.364 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 5 0 1.305901 0.191515 0.018979 2 7 0 0.580688 1.074048 0.610956 3 5 0 -0.911079 0.981347 0.547287 4 7 0 -1.248163 -0.049264 -0.145138 5 5 0 -0.193827 -0.930805 -0.736136 6 7 0 0.422587 -0.810436 -0.654717 7 1 0 2.086388 0.796330 -0.904570 8 1 0 1.033681 1.855635 1.136259 9 1 0 -1.408553 0.864837 1.799025 10 1 0 -2.258442 -0.270589 -0.294727 11 1 0 -0.409120 -2.168825 -0.237279 12 1 0 0.999939 -1.533795 -1.139940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.286559 0.000000 3 B 2.412042 1.496000 0.000000 4 N 2.570633 2.275567 1.286560 0.000000 5 B 2.019650 2.536526 2.412043 1.496001 0.000000 6 N 1.496000 2.275567 2.536526 1.905376 0.633312 7 H 1.352000 2.154316 3.335705 3.522924 2.865440 8 H 2.022798 1.045000 2.212094 3.236886 3.574477 9 H 3.315145 2.326447 1.352000 2.154316 3.335705 10 H 3.607838 3.269399 2.022800 1.045000 2.212095 11 H 2.928851 3.495060 3.284979 2.281452 1.352000 12 H 2.100810 3.168951 3.581154 2.871833 1.397044 6 7 8 9 10 6 N 0.000000 7 H 2.326447 0.000000 8 H 3.269398 2.528893 0.000000 9 H 3.490052 4.419132 2.717618 0.000000 10 H 2.758431 4.515282 4.172125 2.528893 0.000000 11 H 1.646576 3.932554 4.490497 3.787942 2.650772 12 H 1.045000 2.581715 4.082947 4.493527 3.595431 11 12 11 H 0.000000 12 H 1.789834 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.7578901 5.9594197 3.3074793 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 226.1463166766 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. Symmetry not 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=27461446. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -239.724339992 A.U. after 17 cycles Convg = 0.4305D-08 -V/T = 1.9689 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.48967 -14.32863 -14.28865 -7.04672 -6.77466 Alpha occ. eigenvalues -- -6.73797 -0.94341 -0.88326 -0.83541 -0.69675 Alpha occ. eigenvalues -- -0.60910 -0.53093 -0.50613 -0.45046 -0.41976 Alpha occ. eigenvalues -- -0.38576 -0.35472 -0.33040 -0.25466 -0.24874 Alpha occ. eigenvalues -- -0.18738 Alpha virt. eigenvalues -- -0.05025 -0.01088 0.01393 0.08052 0.09398 Alpha virt. eigenvalues -- 0.12773 0.16208 0.19456 0.20549 0.22602 Alpha virt. eigenvalues -- 0.23681 0.26758 0.29485 0.31741 0.35035 Alpha virt. eigenvalues -- 0.41821 0.42548 0.46278 0.49018 0.49791 Alpha virt. eigenvalues -- 0.56161 0.62133 0.63097 0.64717 0.68236 Alpha virt. eigenvalues -- 0.69419 0.74289 0.78504 0.80497 0.83153 Alpha virt. eigenvalues -- 0.84835 0.86552 0.87882 0.89175 0.93425 Alpha virt. eigenvalues -- 0.98154 0.99501 1.03610 1.09574 1.12839 Alpha virt. eigenvalues -- 1.21487 1.29113 1.29704 1.30753 1.34003 Alpha virt. eigenvalues -- 1.38595 1.41434 1.44392 1.48521 1.53444 Alpha virt. eigenvalues -- 1.58892 1.61234 1.67439 1.74958 1.83192 Alpha virt. eigenvalues -- 1.87098 1.92034 1.94061 1.99322 2.04550 Alpha virt. eigenvalues -- 2.07703 2.12034 2.14941 2.16276 2.24602 Alpha virt. eigenvalues -- 2.27132 2.30487 2.31416 2.34694 2.37026 Alpha virt. eigenvalues -- 2.40425 2.44627 2.50835 2.55107 2.57254 Alpha virt. eigenvalues -- 2.58656 2.63400 2.71718 2.76088 2.76666 Alpha virt. eigenvalues -- 2.85345 2.88836 2.91625 2.98354 3.04285 Alpha virt. eigenvalues -- 3.06753 3.15188 3.23917 3.36575 3.45510 Alpha virt. eigenvalues -- 3.62339 3.67933 3.73623 3.95971 4.15584 Alpha virt. eigenvalues -- 4.22749 4.38379 4.54418 12.72299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 4.280364 0.531239 -0.009284 -0.079107 -1.132760 0.966118 2 N 0.531239 6.299974 0.318655 -0.034546 0.020648 -0.033477 3 B -0.009284 0.318655 3.753300 0.577588 -0.179377 0.050640 4 N -0.079107 -0.034546 0.577588 6.392568 0.228026 -0.047774 5 B -1.132760 0.020648 -0.179377 0.228026 10.011047 -2.526846 6 N 0.966118 -0.033477 0.050640 -0.047774 -2.526846 6.935592 7 H 0.280836 -0.042539 0.007150 -0.000162 0.085968 -0.060547 8 H -0.037864 0.349333 -0.024333 0.001740 -0.000238 0.002363 9 H 0.007260 -0.040906 0.338319 -0.034154 0.012381 -0.001572 10 H -0.000383 0.004612 -0.048395 0.340208 -0.001858 -0.012865 11 H 0.073184 -0.003887 0.019223 -0.075514 0.101089 0.042445 12 H 0.055444 0.002544 0.001624 0.032922 -0.788286 0.718604 7 8 9 10 11 12 1 B 0.280836 -0.037864 0.007260 -0.000383 0.073184 0.055444 2 N -0.042539 0.349333 -0.040906 0.004612 -0.003887 0.002544 3 B 0.007150 -0.024333 0.338319 -0.048395 0.019223 0.001624 4 N -0.000162 0.001740 -0.034154 0.340208 -0.075514 0.032922 5 B 0.085968 -0.000238 0.012381 -0.001858 0.101089 -0.788286 6 N -0.060547 0.002363 -0.001572 -0.012865 0.042445 0.718604 7 H 0.877161 -0.004494 -0.000124 0.000050 -0.000708 -0.013381 8 H -0.004494 0.453277 -0.002131 -0.000141 0.000076 -0.000067 9 H -0.000124 -0.002131 0.851470 -0.004895 -0.001147 0.000167 10 H 0.000050 -0.000141 -0.004895 0.496658 -0.000622 -0.002078 11 H -0.000708 0.000076 -0.001147 -0.000622 1.238518 -0.108270 12 H -0.013381 -0.000067 0.000167 -0.002078 -0.108270 0.778626 Mulliken atomic charges: 1 1 B 0.064952 2 N -0.371652 3 B 0.194891 4 N -0.301795 5 B -0.829794 6 N 0.967321 7 H -0.129209 8 H 0.262478 9 H -0.124666 10 H 0.229711 11 H -0.284387 12 H 0.322151 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.064257 2 N -0.109174 3 B 0.070225 4 N -0.072085 5 B -1.114181 6 N 1.289472 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 405.4429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9479 Y= 0.6677 Z= -1.0370 Tot= 2.3055 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5429 YY= -35.8347 ZZ= -34.0815 XY= -2.9621 XZ= 2.5116 YZ= 2.8617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2768 YY= -1.0150 ZZ= 0.7382 XY= -2.9621 XZ= 2.5116 YZ= 2.8617 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.1747 YYY= 8.8621 ZZZ= -4.8842 XYY= 13.5700 XXY= -7.3198 XXZ= -0.0186 XZZ= 7.0532 YZZ= -6.2846 YYZ= 1.1949 XYZ= 8.2248 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.1299 YYYY= -231.3679 ZZZZ= -119.0012 XXXY= -5.6874 XXXZ= 30.6374 YYYX= -17.5730 YYYZ= -38.9358 ZZZX= 17.8891 ZZZY= -43.7330 XXYY= -77.6165 XXZZ= -65.5961 YYZZ= -49.7017 XXYZ= -12.5842 YYXZ= 6.6558 ZZXY= 0.3600 N-N= 2.261463166766D+02 E-N=-1.015541430078D+03 KE= 2.474128298009D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.097861372 0.007729533 -0.138594245 2 7 -0.037332815 0.090681098 0.085603834 3 5 0.024617919 0.014665693 0.142039927 4 7 -0.134643132 -0.051176092 -0.089378843 5 5 -7.529554705 -1.510914557 -0.894656752 6 7 7.578837849 1.453734972 0.901499420 7 1 0.008832404 -0.030608779 0.040431010 8 1 -0.012646080 -0.016489784 -0.018813577 9 1 -0.001826743 0.038901119 -0.037952479 10 1 0.025272378 -0.001187929 0.011029623 11 1 -0.058372760 -0.018218192 -0.022462800 12 1 0.038954312 0.022882917 0.021254883 ------------------------------------------------------------------- Cartesian Forces: Max 7.578837849 RMS 1.827655683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 7.413133857 RMS 1.039015645 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 --- 0.01638 0.01908 0.02422 0.02573 0.04257 Eigenvalues --- 0.05123 0.06369 0.06933 0.07840 0.10832 Eigenvalues --- 0.11572 0.14508 0.16000 0.16000 0.16000 Eigenvalues --- 0.16220 0.16220 0.16220 0.22459 0.22649 Eigenvalues --- 0.22822 0.31663 0.31956 0.32801 0.40577 Eigenvalues --- 0.40577 0.40577 0.66007 0.70085 16.37738 RFO step: Lambda=-3.01978667D+00 EMin= 1.63820344D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.03995274 RMS(Int)= 0.01162581 Iteration 2 RMS(Cart)= 0.01405201 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00004995 RMS(Int)= 0.00008603 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43124 0.28398 0.00000 0.02952 0.02950 2.46074 R2 2.82703 -0.29118 0.00000 -0.00363 -0.00356 2.82347 R3 2.55491 -0.03621 0.00000 -0.00857 -0.00857 2.54634 R4 2.82703 0.45738 0.00000 0.02105 0.02097 2.84800 R5 1.97476 -0.02727 0.00000 -0.00599 -0.00599 1.96877 R6 2.43125 0.31691 0.00000 0.02975 0.02970 2.46094 R7 2.55491 -0.03782 0.00000 -0.00895 -0.00895 2.54596 R8 2.82703 -0.17729 0.00000 0.00454 0.00458 2.83161 R9 1.97476 -0.02576 0.00000 -0.00566 -0.00566 1.96910 R10 1.19679 7.41313 0.00000 0.28776 0.28785 1.48463 R11 2.55491 0.01769 0.00000 0.00419 0.00419 2.55909 R12 1.97476 -0.00419 0.00000 -0.00092 -0.00092 1.97384 A1 1.91114 -0.10808 0.00000 -0.00539 -0.00534 1.90580 A2 1.91012 0.06535 0.00000 0.00786 0.00783 1.91796 A3 1.91012 0.02118 0.00000 0.00372 0.00378 1.91390 A4 2.09440 0.58799 0.00000 0.02344 0.02332 2.11772 A5 2.09440 -0.29308 0.00000 -0.01150 -0.01144 2.08295 A6 2.09439 -0.29491 0.00000 -0.01193 -0.01188 2.08252 A7 1.91114 0.89471 0.00000 0.03535 0.03509 1.94623 A8 1.91012 -0.22548 0.00000 -0.00461 -0.00464 1.90548 A9 1.91012 -0.21163 0.00000 -0.00379 -0.00382 1.90630 A10 2.09440 0.04571 0.00000 -0.00218 -0.00222 2.09218 A11 2.09440 -0.02140 0.00000 0.00143 0.00145 2.09585 A12 2.09439 -0.02431 0.00000 0.00074 0.00076 2.09516 A13 2.12137 -0.78795 0.00000 -0.02595 -0.02576 2.09562 A14 1.85625 0.16924 0.00000 -0.00255 -0.00240 1.85385 A15 1.85625 0.29402 0.00000 0.02428 0.02417 1.88042 A16 2.43393 -0.63238 0.00000 -0.02526 -0.02513 2.40881 A17 1.92463 0.26730 0.00000 0.00105 0.00099 1.92561 A18 1.92462 0.36508 0.00000 0.02421 0.02414 1.94877 D1 0.00000 0.03372 0.00000 -0.00098 -0.00112 -0.00112 D2 -3.14159 0.02330 0.00000 -0.00003 -0.00013 3.14147 D3 2.09376 0.03357 0.00000 0.00508 0.00503 2.09879 D4 -1.04783 0.02315 0.00000 0.00604 0.00602 -1.04181 D5 0.00000 0.03587 0.00000 0.00531 0.00528 0.00529 D6 -3.14159 0.02025 0.00000 0.00450 0.00454 -3.13705 D7 -2.09376 0.00898 0.00000 -0.00329 -0.00335 -2.09711 D8 1.04783 -0.00664 0.00000 -0.00410 -0.00409 1.04374 D9 0.00000 -0.06768 0.00000 -0.00444 -0.00452 -0.00452 D10 2.09376 0.08232 0.00000 0.00970 0.00973 2.10349 D11 3.14159 -0.05726 0.00000 -0.00540 -0.00552 3.13608 D12 -1.04783 0.09274 0.00000 0.00875 0.00874 -1.03910 D13 0.00000 0.05929 0.00000 0.00790 0.00800 0.00800 D14 3.14159 0.05328 0.00000 0.00643 0.00657 -3.13502 D15 -2.09376 -0.08223 0.00000 -0.00575 -0.00578 -2.09954 D16 1.04783 -0.08824 0.00000 -0.00722 -0.00720 1.04063 D17 0.00000 -0.00924 0.00000 -0.00598 -0.00589 -0.00589 D18 2.12295 -0.02100 0.00000 0.00642 0.00657 2.12952 D19 -3.14159 -0.00323 0.00000 -0.00452 -0.00446 3.13713 D20 -1.01864 -0.01498 0.00000 0.00789 0.00799 -1.01065 D21 0.00000 -0.04891 0.00000 -0.00189 -0.00188 -0.00188 D22 3.14159 -0.03329 0.00000 -0.00107 -0.00113 3.14046 D23 -2.12295 0.02228 0.00000 -0.00151 -0.00134 -2.12429 D24 1.01864 0.03790 0.00000 -0.00070 -0.00059 1.01805 Item Value Threshold Converged? Maximum Force 7.413134 0.000450 NO RMS Force 1.039016 0.000300 NO Maximum Displacement 0.184855 0.001800 NO RMS Displacement 0.053795 0.001200 NO Predicted change in Energy=-1.554281D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.352329 0.210405 0.014243 2 7 0 0.588299 1.082778 0.606584 3 5 0 -0.913875 0.973655 0.552730 4 7 0 -1.292892 -0.061579 -0.140495 5 5 0 -0.267033 -0.966633 -0.751851 6 7 0 0.498016 -0.814763 -0.657744 7 1 0 2.126666 0.825660 -0.900921 8 1 0 1.024066 1.872747 1.127602 9 1 0 -1.395161 0.868185 1.806668 10 1 0 -2.307509 -0.261160 -0.268916 11 1 0 -0.506941 -2.202241 -0.252237 12 1 0 1.094035 -1.527057 -1.135663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.302169 0.000000 3 B 2.451163 1.507095 0.000000 4 N 2.663666 2.325201 1.302276 0.000000 5 B 2.143514 2.603272 2.425913 1.498422 0.000000 6 N 1.494118 2.281959 2.580140 2.010519 0.785633 7 H 1.347465 2.169160 3.373410 3.613699 2.994049 8 H 2.027487 1.041827 2.212343 3.273833 3.641615 9 H 3.345767 2.328167 1.347264 2.160176 3.344435 10 H 3.700941 3.310343 2.035211 1.042004 2.212343 11 H 3.057574 3.567699 3.301497 2.283121 1.354215 12 H 2.099470 3.178432 3.624352 2.972441 1.521148 6 7 8 9 10 6 N 0.000000 7 H 2.324354 0.000000 8 H 3.269082 2.535157 0.000000 9 H 3.534085 4.442534 2.706092 0.000000 10 H 2.885937 4.608960 4.195618 2.532953 0.000000 11 H 1.760532 4.065079 4.566560 3.802044 2.647663 12 H 1.044513 2.580060 4.084841 4.537685 3.731520 11 12 11 H 0.000000 12 H 1.949215 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 6.3226237 5.8553240 3.1681611 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 217.3163763930 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27461446. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.322743723 A.U. after 15 cycles Convg = 0.7671D-08 -V/T = 1.9858 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.053236943 0.014865456 -0.131418228 2 7 -0.037245509 0.081374528 0.075029755 3 5 0.030130321 0.005312621 0.131372489 4 7 -0.099717868 -0.037502193 -0.079182308 5 5 -3.462587099 -0.732809491 -0.331213876 6 7 3.519378114 0.668737842 0.348521197 7 1 0.008806685 -0.034111738 0.042310504 8 1 -0.012097068 -0.014867899 -0.015488082 9 1 -0.002696826 0.038600999 -0.037714810 10 1 0.024981822 -0.002488437 0.010823253 11 1 -0.038920119 -0.002098499 -0.035404849 12 1 0.016730603 0.014986811 0.022364955 ------------------------------------------------------------------- Cartesian Forces: Max 3.519378114 RMS 0.844455507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 3.433684930 RMS 0.481632549 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= -1.60D+00 DEPred=-1.55D+00 R= 1.03D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0353D-01 Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04812533 RMS(Int)= 0.04969688 Iteration 2 RMS(Cart)= 0.03530530 RMS(Int)= 0.02045989 Iteration 3 RMS(Cart)= 0.02464139 RMS(Int)= 0.00051179 Iteration 4 RMS(Cart)= 0.00013604 RMS(Int)= 0.00049392 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00049392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46074 0.18038 0.05900 0.00000 0.05884 2.51959 R2 2.82347 -0.12514 -0.00711 0.00000 -0.00674 2.81673 R3 2.54634 -0.03925 -0.01714 0.00000 -0.01714 2.52920 R4 2.84800 0.20224 0.04193 0.00000 0.04148 2.88947 R5 1.96877 -0.02408 -0.01199 0.00000 -0.01199 1.95678 R6 2.46094 0.19443 0.05940 0.00000 0.05909 2.52003 R7 2.54596 -0.03716 -0.01790 0.00000 -0.01790 2.52806 R8 2.83161 -0.05781 0.00915 0.00000 0.00931 2.84092 R9 1.96910 -0.02518 -0.01132 0.00000 -0.01132 1.95778 R10 1.48463 3.43368 0.57569 0.00000 0.57616 2.06079 R11 2.55909 -0.00425 0.00837 0.00000 0.00837 2.56747 R12 1.97384 -0.01091 -0.00184 0.00000 -0.00184 1.97200 A1 1.90580 -0.03514 -0.01068 0.00000 -0.01039 1.89541 A2 1.91796 0.04079 0.01567 0.00000 0.01552 1.93348 A3 1.91390 0.01205 0.00756 0.00000 0.00791 1.92181 A4 2.11772 0.26410 0.04664 0.00000 0.04603 2.16375 A5 2.08295 -0.12992 -0.02289 0.00000 -0.02259 2.06037 A6 2.08252 -0.13417 -0.02375 0.00000 -0.02345 2.05907 A7 1.94623 0.40290 0.07018 0.00000 0.06874 2.01497 A8 1.90548 -0.09366 -0.00927 0.00000 -0.00948 1.89600 A9 1.90630 -0.08609 -0.00764 0.00000 -0.00788 1.89842 A10 2.09218 0.02717 -0.00443 0.00000 -0.00466 2.08752 A11 2.09585 -0.01180 0.00291 0.00000 0.00302 2.09887 A12 2.09516 -0.01537 0.00153 0.00000 0.00164 2.09679 A13 2.09562 -0.35650 -0.05152 0.00000 -0.05044 2.04518 A14 1.85385 0.07613 -0.00479 0.00000 -0.00387 1.84998 A15 1.88042 0.15264 0.04834 0.00000 0.04767 1.92810 A16 2.40881 -0.30282 -0.05026 0.00000 -0.04955 2.35925 A17 1.92561 0.12392 0.00197 0.00000 0.00162 1.92723 A18 1.94877 0.17890 0.04829 0.00000 0.04793 1.99670 D1 -0.00112 0.00806 -0.00224 0.00000 -0.00305 -0.00417 D2 3.14147 0.00576 -0.00026 0.00000 -0.00085 3.14062 D3 2.09879 0.02606 0.01005 0.00000 0.00971 2.10850 D4 -1.04181 0.02376 0.01204 0.00000 0.01192 -1.02989 D5 0.00529 0.02368 0.01057 0.00000 0.01035 0.01563 D6 -3.13705 0.02031 0.00908 0.00000 0.00930 -3.12775 D7 -2.09711 -0.01200 -0.00670 0.00000 -0.00709 -2.10420 D8 1.04374 -0.01537 -0.00819 0.00000 -0.00815 1.03559 D9 -0.00452 -0.03539 -0.00905 0.00000 -0.00949 -0.01401 D10 2.10349 0.05224 0.01946 0.00000 0.01963 2.12312 D11 3.13608 -0.03309 -0.01103 0.00000 -0.01170 3.12438 D12 -1.03910 0.05454 0.01747 0.00000 0.01743 -1.02167 D13 0.00800 0.03899 0.01600 0.00000 0.01657 0.02456 D14 -3.13502 0.03408 0.01315 0.00000 0.01399 -3.12102 D15 -2.09954 -0.04444 -0.01156 0.00000 -0.01174 -2.11128 D16 1.04063 -0.04935 -0.01440 0.00000 -0.01431 1.02632 D17 -0.00589 -0.01353 -0.01177 0.00000 -0.01117 -0.01705 D18 2.12952 0.00628 0.01314 0.00000 0.01403 2.14355 D19 3.13713 -0.00862 -0.00893 0.00000 -0.00860 3.12853 D20 -1.01065 0.01119 0.01599 0.00000 0.01660 -0.99405 D21 -0.00188 -0.02203 -0.00376 0.00000 -0.00370 -0.00558 D22 3.14046 -0.01862 -0.00226 0.00000 -0.00260 3.13786 D23 -2.12429 0.00095 -0.00268 0.00000 -0.00169 -2.12599 D24 1.01805 0.00436 -0.00119 0.00000 -0.00060 1.01745 Item Value Threshold Converged? Maximum Force 3.433685 0.000450 NO RMS Force 0.481633 0.000300 NO Maximum Displacement 0.371774 0.001800 NO RMS Displacement 0.106774 0.001200 NO Predicted change in Energy=-3.173427D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.444301 0.248464 0.003834 2 7 0 0.603536 1.096667 0.596602 3 5 0 -0.918587 0.955730 0.561244 4 7 0 -1.381688 -0.086201 -0.130318 5 5 0 -0.413945 -1.037030 -0.777972 6 7 0 0.648765 -0.819825 -0.665215 7 1 0 2.206675 0.884816 -0.893464 8 1 0 1.005055 1.901362 1.109898 9 1 0 -1.369488 0.872951 1.818035 10 1 0 -2.402072 -0.242366 -0.218342 11 1 0 -0.703675 -2.265830 -0.275955 12 1 0 1.281125 -1.508738 -1.128348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.333307 0.000000 3 B 2.528670 1.529044 0.000000 4 N 2.848896 2.422541 1.333544 0.000000 5 B 2.390982 2.734481 2.453417 1.503349 0.000000 6 N 1.490552 2.295032 2.667093 2.224198 1.090525 7 H 1.338395 2.198916 3.447966 3.794946 3.251843 8 H 2.036760 1.035482 2.212610 3.344411 3.769850 9 H 3.405689 2.331260 1.337792 2.171682 3.361598 10 H 3.883923 3.389812 2.060076 1.036011 2.212990 11 H 3.318698 3.711677 3.335496 2.287290 1.358644 12 H 2.096716 3.197298 3.710399 3.179662 1.794028 6 7 8 9 10 6 N 0.000000 7 H 2.320557 0.000000 8 H 3.268460 2.547688 0.000000 9 H 3.620133 4.487907 2.682823 0.000000 10 H 3.136998 4.792377 4.238903 2.541061 0.000000 11 H 2.017808 4.333362 4.712307 3.831455 2.642400 12 H 1.043539 2.576997 4.088367 4.623783 3.999719 11 12 11 H 0.000000 12 H 2.288929 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.7541762 5.4557998 2.9068856 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 205.0237430048 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27461592. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.358199920 A.U. after 15 cycles Convg = 0.4692D-08 -V/T = 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.008531843 0.021334643 -0.120006577 2 7 -0.044169278 0.061826140 0.056321960 3 5 0.044739586 -0.008960389 0.115263354 4 7 -0.049903042 -0.027806896 -0.073625701 5 5 -0.602722103 -0.158972750 0.029523452 6 7 0.647139947 0.096347035 0.016646030 7 1 0.010023601 -0.032527544 0.043248573 8 1 -0.010939879 -0.011380089 -0.010771049 9 1 -0.004023936 0.037269969 -0.037505494 10 1 0.021879739 -0.003647145 0.009855610 11 1 -0.013386601 0.018056110 -0.046337218 12 1 -0.007169878 0.008460915 0.017387060 ------------------------------------------------------------------- Cartesian Forces: Max 0.647139947 RMS 0.155952956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.604927600 RMS 0.087550355 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.997 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.66156. Iteration 1 RMS(Cart)= 0.05888073 RMS(Int)= 0.10022050 Iteration 2 RMS(Cart)= 0.03828260 RMS(Int)= 0.06827212 Iteration 3 RMS(Cart)= 0.03620903 RMS(Int)= 0.03803440 Iteration 4 RMS(Cart)= 0.03419958 RMS(Int)= 0.00946811 Iteration 5 RMS(Cart)= 0.01114160 RMS(Int)= 0.00134476 Iteration 6 RMS(Cart)= 0.00002827 RMS(Int)= 0.00134456 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00134456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51959 0.08789 0.09777 0.00000 0.09740 2.61698 R2 2.81673 -0.01783 -0.01120 0.00000 -0.01040 2.80634 R3 2.52920 -0.03875 -0.02848 0.00000 -0.02848 2.50072 R4 2.88947 0.01147 0.06892 0.00000 0.06793 2.95741 R5 1.95678 -0.01843 -0.01992 0.00000 -0.01992 1.93686 R6 2.52003 0.08729 0.09818 0.00000 0.09739 2.61743 R7 2.52806 -0.03619 -0.02974 0.00000 -0.02974 2.49832 R8 2.84092 -0.00489 0.01547 0.00000 0.01569 2.85661 R9 1.95778 -0.02184 -0.01882 0.00000 -0.01882 1.93896 R10 2.06079 0.60493 0.95732 0.00000 0.95834 3.01914 R11 2.56747 -0.03060 0.01391 0.00000 0.01391 2.58138 R12 1.97200 -0.01765 -0.00306 0.00000 -0.00306 1.96894 A1 1.89541 0.01149 -0.01726 0.00000 -0.01652 1.87889 A2 1.93348 0.02042 0.02579 0.00000 0.02524 1.95872 A3 1.92181 0.00703 0.01315 0.00000 0.01416 1.93598 A4 2.16375 0.03682 0.07649 0.00000 0.07518 2.23893 A5 2.06037 -0.01452 -0.03753 0.00000 -0.03687 2.02350 A6 2.05907 -0.02230 -0.03897 0.00000 -0.03832 2.02074 A7 2.01497 0.05989 0.11422 0.00000 0.11049 2.12546 A8 1.89600 -0.00111 -0.01576 0.00000 -0.01675 1.87925 A9 1.89842 0.00089 -0.01309 0.00000 -0.01411 1.88431 A10 2.08752 0.01343 -0.00774 0.00000 -0.00838 2.07914 A11 2.09887 -0.00540 0.00502 0.00000 0.00534 2.10421 A12 2.09679 -0.00804 0.00272 0.00000 0.00302 2.09981 A13 2.04518 -0.05323 -0.08380 0.00000 -0.08115 1.96403 A14 1.84998 0.01504 -0.00644 0.00000 -0.00362 1.84636 A15 1.92810 0.04450 0.07921 0.00000 0.07728 2.00538 A16 2.35925 -0.06893 -0.08233 0.00000 -0.08063 2.27862 A17 1.92723 0.03036 0.00269 0.00000 0.00184 1.92907 A18 1.99670 0.03857 0.07964 0.00000 0.07879 2.07549 D1 -0.00417 -0.00706 -0.00507 0.00000 -0.00740 -0.01158 D2 3.14062 -0.00403 -0.00140 0.00000 -0.00304 3.13758 D3 2.10850 0.02174 0.01614 0.00000 0.01509 2.12359 D4 -1.02989 0.02477 0.01980 0.00000 0.01945 -1.01044 D5 0.01563 0.01390 0.01719 0.00000 0.01629 0.03192 D6 -3.12775 0.01476 0.01545 0.00000 0.01586 -3.11190 D7 -2.10420 -0.02290 -0.01179 0.00000 -0.01302 -2.11723 D8 1.03559 -0.02204 -0.01354 0.00000 -0.01346 1.02214 D9 -0.01401 -0.01044 -0.01577 0.00000 -0.01695 -0.03096 D10 2.12312 0.03191 0.03262 0.00000 0.03319 2.15631 D11 3.12438 -0.01345 -0.01943 0.00000 -0.02131 3.10307 D12 -1.02167 0.02889 0.02895 0.00000 0.02884 -0.99283 D13 0.02456 0.02262 0.02753 0.00000 0.02900 0.05357 D14 -3.12102 0.01746 0.02325 0.00000 0.02562 -3.09541 D15 -2.11128 -0.01878 -0.01951 0.00000 -0.02013 -2.13141 D16 1.02632 -0.02394 -0.02378 0.00000 -0.02352 1.00280 D17 -0.01705 -0.01660 -0.01855 0.00000 -0.01666 -0.03371 D18 2.14355 0.01759 0.02331 0.00000 0.02583 2.16938 D19 3.12853 -0.01146 -0.01429 0.00000 -0.01328 3.11525 D20 -0.99405 0.02273 0.02758 0.00000 0.02920 -0.96485 D21 -0.00558 -0.00284 -0.00614 0.00000 -0.00591 -0.01149 D22 3.13786 -0.00371 -0.00432 0.00000 -0.00538 3.13249 D23 -2.12599 -0.02011 -0.00282 0.00000 -0.00001 -2.12600 D24 1.01745 -0.02098 -0.00099 0.00000 0.00052 1.01798 Item Value Threshold Converged? Maximum Force 0.604928 0.000450 NO RMS Force 0.087550 0.000300 NO Maximum Displacement 0.621722 0.001800 NO RMS Displacement 0.175287 0.001200 NO Predicted change in Energy=-1.755221D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.594434 0.312191 -0.015341 2 7 0 0.629060 1.109444 0.576474 3 5 0 -0.924243 0.918693 0.568412 4 7 0 -1.527296 -0.126663 -0.111303 5 5 0 -0.659098 -1.149787 -0.807397 6 7 0 0.898711 -0.818621 -0.680626 7 1 0 2.337542 0.984226 -0.879833 8 1 0 0.974407 1.933201 1.079128 9 1 0 -1.329811 0.875199 1.825970 10 1 0 -2.549533 -0.211026 -0.137748 11 1 0 -1.032676 -2.361548 -0.299418 12 1 0 1.588503 -1.465311 -1.118321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.384848 0.000000 3 B 2.655625 1.564991 0.000000 4 N 3.153886 2.578927 1.385083 0.000000 5 B 2.800559 2.945941 2.498351 1.511654 0.000000 6 N 1.485049 2.317422 2.810964 2.586203 1.597658 7 H 1.323325 2.248427 3.569447 4.094104 3.679553 8 H 2.051821 1.024940 2.212449 3.452345 3.966375 9 H 3.501230 2.335227 1.322055 2.189921 3.388959 10 H 4.178660 3.515282 2.101546 1.026053 2.214373 11 H 3.759160 3.946687 3.394829 2.296682 1.366005 12 H 2.091917 3.228348 3.852588 3.537551 2.290838 6 7 8 9 10 6 N 0.000000 7 H 2.315205 0.000000 8 H 3.267260 2.568311 0.000000 9 H 3.757441 4.558809 2.643211 0.000000 10 H 3.543202 5.085551 4.300774 2.554172 0.000000 11 H 2.501240 4.784293 4.936967 3.883567 2.636614 12 H 1.041920 2.572581 4.093383 4.760609 4.433745 11 12 11 H 0.000000 12 H 2.888672 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.5528479 4.3686665 2.5233472 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.6684896918 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27462322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.498140074 A.U. after 15 cycles Convg = 0.6826D-08 -V/T = 2.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.038316292 0.016245308 -0.106592652 2 7 -0.054361876 0.033445074 0.031201704 3 5 0.063277368 -0.021979648 0.093706164 4 7 0.007580156 -0.021463256 -0.070406977 5 5 0.047042075 -0.005194112 0.100189550 6 7 -0.021457292 -0.035544171 -0.015811685 7 1 0.010677735 -0.028138152 0.043198719 8 1 -0.009506771 -0.005092005 -0.003374437 9 1 -0.005332582 0.034002463 -0.036809965 10 1 0.014307616 -0.005181188 0.008074209 11 1 0.009405600 0.032679194 -0.047835153 12 1 -0.023315736 0.006220491 0.004460522 ------------------------------------------------------------------- Cartesian Forces: Max 0.106592652 RMS 0.041136306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080404703 RMS 0.023310391 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01762 0.01848 0.02419 0.02668 0.03914 Eigenvalues --- 0.04474 0.06474 0.07201 0.07928 0.11205 Eigenvalues --- 0.12760 0.14182 0.15999 0.16000 0.16034 Eigenvalues --- 0.16200 0.16220 0.16242 0.22527 0.22561 Eigenvalues --- 0.22615 0.31869 0.32123 0.32804 0.40571 Eigenvalues --- 0.40577 0.40599 0.68216 0.68365 0.73207 RFO step: Lambda=-7.85829257D-02 EMin= 1.76235136D-02 Quartic linear search produced a step of -0.36141. Iteration 1 RMS(Cart)= 0.08897405 RMS(Int)= 0.02189302 Iteration 2 RMS(Cart)= 0.02752698 RMS(Int)= 0.00332229 Iteration 3 RMS(Cart)= 0.00013738 RMS(Int)= 0.00332008 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00332008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61698 0.03575 -0.03520 0.04760 0.01312 2.63010 R2 2.80634 -0.01393 0.00376 -0.03385 -0.02958 2.77676 R3 2.50072 -0.03652 0.01029 -0.13340 -0.12311 2.37761 R4 2.95741 -0.05900 -0.02455 -0.11055 -0.13489 2.82252 R5 1.93686 -0.00895 0.00720 -0.01814 -0.01094 1.92592 R6 2.61743 0.03105 -0.03520 0.04339 0.00765 2.62508 R7 2.49832 -0.03450 0.01075 -0.12322 -0.11247 2.38585 R8 2.85661 -0.02870 -0.00567 -0.05705 -0.06348 2.79313 R9 1.93896 -0.01404 0.00680 -0.02779 -0.02099 1.91797 R10 3.01914 -0.08040 -0.34635 0.00161 -0.34489 2.67425 R11 2.58138 -0.04935 -0.00503 -0.18699 -0.19201 2.38936 R12 1.96894 -0.02117 0.00111 -0.03989 -0.03878 1.93016 A1 1.87889 0.02607 0.00597 0.09067 0.09045 1.96934 A2 1.95872 0.00915 -0.00912 0.09996 0.07951 2.03823 A3 1.93598 0.00513 -0.00512 0.05912 0.03867 1.97465 A4 2.23893 -0.01819 -0.02717 -0.04393 -0.06819 2.17074 A5 2.02350 0.01566 0.01332 0.04482 0.05664 2.08013 A6 2.02074 0.00251 0.01385 -0.00097 0.01143 2.03217 A7 2.12546 -0.02198 -0.03993 -0.02767 -0.06715 2.05831 A8 1.87925 0.01964 0.00605 0.08483 0.08820 1.96745 A9 1.88431 0.01845 0.00510 0.10265 0.10533 1.98964 A10 2.07914 0.01701 0.00303 0.05006 0.05305 2.13219 A11 2.10421 -0.00754 -0.00193 -0.02144 -0.02375 2.08046 A12 2.09981 -0.00951 -0.00109 -0.02888 -0.03019 2.06962 A13 1.96403 0.01256 0.02933 0.00674 0.03312 1.99715 A14 1.84636 0.00962 0.00131 0.06578 0.06146 1.90781 A15 2.00538 0.00774 -0.02793 0.06951 0.03818 2.04355 A16 2.27862 -0.01625 0.02914 -0.08027 -0.04920 2.22942 A17 1.92907 0.02032 -0.00066 0.09573 0.09407 2.02314 A18 2.07549 -0.00407 -0.02848 -0.01549 -0.04495 2.03054 D1 -0.01158 -0.00901 0.00267 -0.05106 -0.04913 -0.06070 D2 3.13758 -0.00580 0.00110 -0.03701 -0.03740 3.10018 D3 2.12359 0.02109 -0.00545 0.14865 0.14820 2.27179 D4 -1.01044 0.02430 -0.00703 0.16269 0.15992 -0.85052 D5 0.03192 0.00924 -0.00589 0.04576 0.04283 0.07476 D6 -3.11190 0.00607 -0.00573 0.03576 0.03098 -3.08092 D7 -2.11723 -0.02267 0.00471 -0.17584 -0.17062 -2.28785 D8 1.02214 -0.02585 0.00486 -0.18585 -0.18248 0.83966 D9 -0.03096 -0.00206 0.00613 -0.01397 -0.00682 -0.03778 D10 2.15631 0.02562 -0.01200 0.19440 0.18219 2.33850 D11 3.10307 -0.00522 0.00770 -0.02782 -0.01807 3.08501 D12 -0.99283 0.02247 -0.01042 0.18055 0.17093 -0.82190 D13 0.05357 0.01567 -0.01048 0.09251 0.08119 0.13475 D14 -3.09541 0.00951 -0.00926 0.05311 0.04197 -3.05344 D15 -2.13141 -0.01254 0.00728 -0.10802 -0.10082 -2.23223 D16 1.00280 -0.01870 0.00850 -0.14741 -0.14004 0.86276 D17 -0.03371 -0.01494 0.00602 -0.08909 -0.08723 -0.12094 D18 2.16938 0.01001 -0.00933 0.05072 0.04069 2.21006 D19 3.11525 -0.00881 0.00480 -0.04982 -0.04828 3.06697 D20 -0.96485 0.01615 -0.01055 0.08998 0.07964 -0.88521 D21 -0.01149 0.00224 0.00214 0.02068 0.02225 0.01076 D22 3.13249 0.00561 0.00194 0.03128 0.03400 -3.11669 D23 -2.12600 -0.02656 0.00000 -0.12615 -0.12883 -2.25483 D24 1.01798 -0.02319 -0.00019 -0.11556 -0.11708 0.90089 Item Value Threshold Converged? Maximum Force 0.080405 0.000450 NO RMS Force 0.023310 0.000300 NO Maximum Displacement 0.276501 0.001800 NO RMS Displacement 0.105909 0.001200 NO Predicted change in Energy=-4.620642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.477719 0.312024 -0.077008 2 7 0 0.581961 1.128729 0.606873 3 5 0 -0.895887 0.915225 0.642328 4 7 0 -1.418206 -0.143195 -0.090212 5 5 0 -0.554930 -1.143978 -0.751921 6 7 0 0.827756 -0.846161 -0.705723 7 1 0 2.304582 0.885334 -0.832405 8 1 0 0.935195 1.941290 1.110500 9 1 0 -1.376318 1.021517 1.805037 10 1 0 -2.425053 -0.259904 -0.142690 11 1 0 -0.906487 -2.303560 -0.390711 12 1 0 1.449667 -1.507322 -1.174068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.391791 0.000000 3 B 2.552509 1.493612 0.000000 4 N 2.931515 2.470706 1.389131 0.000000 5 B 2.589809 2.881673 2.510079 1.478063 0.000000 6 N 1.469398 2.384012 2.809033 2.432563 1.415150 7 H 1.258178 2.257916 3.524022 3.932922 3.507334 8 H 2.087824 1.019151 2.150548 3.365306 3.899738 9 H 3.491561 2.298248 1.262538 2.224922 3.449939 10 H 3.945003 3.395921 2.082193 1.014946 2.156411 11 H 3.553045 3.871855 3.380511 2.240386 1.264395 12 H 2.124700 3.297488 3.830098 3.355634 2.080537 6 7 8 9 10 6 N 0.000000 7 H 2.279285 0.000000 8 H 3.328677 2.600988 0.000000 9 H 3.827542 4.530305 2.582916 0.000000 10 H 3.352830 4.914949 4.207969 2.556468 0.000000 11 H 2.287103 4.546988 4.864584 4.012255 2.558141 12 H 1.021398 2.563672 4.168555 4.822476 4.199195 11 12 11 H 0.000000 12 H 2.607509 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.4062819 5.0298299 2.6723818 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.1264384360 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27461884. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.584819391 A.U. after 13 cycles Convg = 0.3184D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.019149348 0.016794171 -0.082936036 2 7 -0.030393185 0.020576389 0.022551480 3 5 0.040254502 -0.020202382 0.067182924 4 7 -0.008380764 -0.009456384 -0.049467665 5 5 -0.009859162 -0.011400305 0.076040797 6 7 0.026070950 -0.008489742 -0.010105385 7 1 0.011426068 -0.018533722 0.032284507 8 1 -0.002787408 -0.004819439 -0.003446694 9 1 -0.006311234 0.025482728 -0.027806567 10 1 0.004285310 -0.005817608 0.009097840 11 1 -0.001050849 0.012549154 -0.038336568 12 1 -0.004104881 0.003317138 0.004941367 ------------------------------------------------------------------- Cartesian Forces: Max 0.082936036 RMS 0.028978950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026515061 RMS 0.012779211 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.67D-02 DEPred=-4.62D-02 R= 1.88D+00 SS= 1.41D+00 RLast= 7.40D-01 DXNew= 8.4853D-01 2.2201D+00 Trust test= 1.88D+00 RLast= 7.40D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01758 0.01848 0.02452 0.02653 0.03663 Eigenvalues --- 0.03799 0.06154 0.06717 0.07596 0.12437 Eigenvalues --- 0.13109 0.13744 0.15896 0.15988 0.16036 Eigenvalues --- 0.16210 0.16231 0.16740 0.22212 0.22389 Eigenvalues --- 0.22999 0.30718 0.31969 0.32051 0.35899 Eigenvalues --- 0.40592 0.40609 0.40977 0.67465 0.69696 RFO step: Lambda=-3.36975323D-02 EMin= 1.75812359D-02 Quartic linear search produced a step of 0.53125. Iteration 1 RMS(Cart)= 0.07159901 RMS(Int)= 0.01479301 Iteration 2 RMS(Cart)= 0.01112800 RMS(Int)= 0.00667730 Iteration 3 RMS(Cart)= 0.00016657 RMS(Int)= 0.00667452 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00667452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63010 0.02625 0.00697 0.02741 0.03511 2.66521 R2 2.77676 -0.00944 -0.01571 -0.01458 -0.02943 2.74733 R3 2.37761 -0.02032 -0.06540 -0.02822 -0.09363 2.28399 R4 2.82252 -0.02342 -0.07166 0.00363 -0.06802 2.75449 R5 1.92592 -0.00651 -0.00581 -0.00920 -0.01501 1.91090 R6 2.62508 0.02652 0.00406 0.03274 0.03607 2.66115 R7 2.38585 -0.02106 -0.05975 -0.04184 -0.10158 2.28427 R8 2.79313 -0.01110 -0.03372 0.00323 -0.03142 2.76171 R9 1.91797 -0.00405 -0.01115 0.00605 -0.00510 1.91287 R10 2.67425 0.00555 -0.18322 0.13280 -0.05035 2.62390 R11 2.38936 -0.02217 -0.10201 0.00303 -0.09898 2.29038 R12 1.93016 -0.00691 -0.02060 0.00718 -0.01342 1.91674 A1 1.96934 0.00784 0.04805 -0.01019 0.02762 1.99696 A2 2.03823 0.00630 0.04224 0.05793 0.07816 2.11639 A3 1.97465 0.00570 0.02055 0.07142 0.06766 2.04231 A4 2.17074 -0.00224 -0.03623 0.01659 -0.01305 2.15768 A5 2.08013 0.00145 0.03009 -0.02660 0.00014 2.08028 A6 2.03217 0.00076 0.00607 0.00998 0.01276 2.04493 A7 2.05831 -0.00562 -0.03567 0.02362 -0.01773 2.04058 A8 1.96745 0.01179 0.04686 0.04929 0.08144 2.04889 A9 1.98964 0.00898 0.05596 0.04565 0.08755 2.07720 A10 2.13219 0.00263 0.02818 -0.03512 -0.00431 2.12788 A11 2.08046 -0.00117 -0.01262 0.01493 0.00014 2.08060 A12 2.06962 -0.00162 -0.01604 0.01923 0.00144 2.07106 A13 1.99715 0.00521 0.01759 0.01375 0.02427 2.02142 A14 1.90781 0.00758 0.03265 0.02718 0.04314 1.95095 A15 2.04355 0.00850 0.02028 0.08925 0.09808 2.14163 A16 2.22942 -0.00947 -0.02614 -0.01522 -0.03521 2.19421 A17 2.02314 0.00472 0.04998 -0.03796 0.00882 2.03196 A18 2.03054 0.00473 -0.02388 0.05308 0.02607 2.05661 D1 -0.06070 -0.00651 -0.02610 -0.03125 -0.05898 -0.11969 D2 3.10018 -0.00444 -0.01987 -0.02933 -0.05137 3.04880 D3 2.27179 0.01761 0.07873 0.12944 0.21298 2.48477 D4 -0.85052 0.01967 0.08496 0.13136 0.22059 -0.62993 D5 0.07476 0.00621 0.02275 0.01304 0.03811 0.11287 D6 -3.08092 0.00475 0.01646 0.00436 0.02102 -3.05990 D7 -2.28785 -0.01723 -0.09064 -0.13699 -0.22767 -2.51552 D8 0.83966 -0.01868 -0.09694 -0.14566 -0.24476 0.59490 D9 -0.03778 -0.00167 -0.00362 0.00315 -0.00035 -0.03813 D10 2.33850 0.02053 0.09679 0.16355 0.26114 2.59964 D11 3.08501 -0.00368 -0.00960 0.00091 -0.00793 3.07707 D12 -0.82190 0.01852 0.09081 0.16130 0.25356 -0.56834 D13 0.13475 0.01138 0.04313 0.04155 0.08518 0.21994 D14 -3.05344 0.00713 0.02230 0.01765 0.03889 -3.01455 D15 -2.23223 -0.01216 -0.05356 -0.12218 -0.17715 -2.40938 D16 0.86276 -0.01640 -0.07439 -0.14607 -0.22344 0.63932 D17 -0.12094 -0.01184 -0.04634 -0.05412 -0.10527 -0.22621 D18 2.21006 0.01236 0.02161 0.11217 0.13131 2.34138 D19 3.06697 -0.00763 -0.02565 -0.03027 -0.05919 3.00778 D20 -0.88521 0.01658 0.04231 0.13602 0.17740 -0.70781 D21 0.01076 0.00259 0.01182 0.02831 0.04068 0.05144 D22 -3.11669 0.00405 0.01806 0.03765 0.05812 -3.05858 D23 -2.25483 -0.02299 -0.06844 -0.11806 -0.19276 -2.44760 D24 0.90089 -0.02153 -0.06220 -0.10872 -0.17533 0.72557 Item Value Threshold Converged? Maximum Force 0.026515 0.000450 NO RMS Force 0.012779 0.000300 NO Maximum Displacement 0.308087 0.001800 NO RMS Displacement 0.077407 0.001200 NO Predicted change in Energy=-4.806941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.434284 0.338817 -0.154523 2 7 0 0.556761 1.130517 0.615090 3 5 0 -0.876504 0.884135 0.713536 4 7 0 -1.393783 -0.182129 -0.047107 5 5 0 -0.525157 -1.171797 -0.681018 6 7 0 0.824697 -0.849887 -0.728096 7 1 0 2.353553 0.832974 -0.764070 8 1 0 0.923129 1.930046 1.114153 9 1 0 -1.422604 1.184550 1.749238 10 1 0 -2.396146 -0.315599 -0.092886 11 1 0 -0.922899 -2.302027 -0.498339 12 1 0 1.444669 -1.479602 -1.225979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.410368 0.000000 3 B 2.527971 1.457615 0.000000 4 N 2.877653 2.442574 1.408217 0.000000 5 B 2.529537 2.855011 2.509000 1.461437 0.000000 6 N 1.453822 2.407891 2.824752 2.414809 1.388506 7 H 1.208633 2.284529 3.552352 3.948037 3.508984 8 H 2.098292 1.011206 2.119694 3.343336 3.865437 9 H 3.535729 2.281907 1.208782 2.257321 3.501989 10 H 3.886419 3.363353 2.097378 1.012246 2.139994 11 H 3.556483 3.900188 3.409167 2.217952 1.212019 12 H 2.110633 3.315212 3.838856 3.336164 2.066868 6 7 8 9 10 6 N 0.000000 7 H 2.273920 0.000000 8 H 3.336405 2.603344 0.000000 9 H 3.914905 4.549691 2.541961 0.000000 10 H 3.326077 4.932479 4.185386 2.567422 0.000000 11 H 2.283766 4.542463 4.890643 4.178220 2.506141 12 H 1.014294 2.527337 4.168204 4.916388 4.170211 11 12 11 H 0.000000 12 H 2.609831 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3548112 5.2116621 2.6884418 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.3408018450 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27461884. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.635183180 A.U. after 13 cycles Convg = 0.2871D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.021025154 0.010858836 -0.048089384 2 7 -0.010372093 0.009011991 0.011166146 3 5 0.023467487 -0.017577777 0.031540517 4 7 -0.005542196 -0.000735519 -0.027280165 5 5 -0.029831959 -0.005414438 0.053068403 6 7 0.038035459 0.001031845 -0.008874086 7 1 0.011617747 -0.008868039 0.019087118 8 1 0.000108777 -0.000084445 -0.000417651 9 1 -0.007474415 0.017147384 -0.013432877 10 1 0.002458292 -0.005618516 0.008453140 11 1 -0.000578521 0.000336567 -0.028057424 12 1 -0.000863424 -0.000087889 0.002836264 ------------------------------------------------------------------- Cartesian Forces: Max 0.053068403 RMS 0.019070072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027577639 RMS 0.007993507 Search for a local minimum. Step number 6 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 5 6 DE= -5.04D-02 DEPred=-4.81D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 8.09D-01 DXNew= 1.4270D+00 2.4261D+00 Trust test= 1.05D+00 RLast= 8.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01678 0.01850 0.02458 0.02568 0.03052 Eigenvalues --- 0.03235 0.05894 0.06355 0.07473 0.13841 Eigenvalues --- 0.14146 0.14441 0.15952 0.15978 0.16115 Eigenvalues --- 0.16221 0.16300 0.17920 0.21977 0.22092 Eigenvalues --- 0.22849 0.31706 0.31868 0.32088 0.34738 Eigenvalues --- 0.40587 0.40637 0.40778 0.67040 0.67654 RFO step: Lambda=-2.08001322D-02 EMin= 1.67840622D-02 Quartic linear search produced a step of 1.22107. Iteration 1 RMS(Cart)= 0.07736886 RMS(Int)= 0.07589059 Iteration 2 RMS(Cart)= 0.05518518 RMS(Int)= 0.01718120 Iteration 3 RMS(Cart)= 0.00369536 RMS(Int)= 0.01670757 Iteration 4 RMS(Cart)= 0.00001585 RMS(Int)= 0.01670755 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.01670755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66521 0.01186 0.04287 -0.00075 0.04373 2.70894 R2 2.74733 -0.00531 -0.03594 -0.00056 -0.03493 2.71239 R3 2.28399 -0.00441 -0.11432 0.07074 -0.04359 2.24040 R4 2.75449 -0.00726 -0.08306 0.02920 -0.05338 2.70111 R5 1.91090 -0.00023 -0.01833 0.01553 -0.00280 1.90810 R6 2.66115 0.01314 0.04404 0.00329 0.04611 2.70726 R7 2.28427 -0.00387 -0.12404 0.08176 -0.04229 2.24198 R8 2.76171 -0.00586 -0.03837 0.00070 -0.03985 2.72187 R9 1.91287 -0.00208 -0.00623 -0.00081 -0.00704 1.90583 R10 2.62390 0.02758 -0.06148 0.14648 0.08475 2.70865 R11 2.29038 -0.00435 -0.12086 0.08244 -0.03842 2.25196 R12 1.91674 -0.00187 -0.01639 0.00903 -0.00736 1.90937 A1 1.99696 0.00444 0.03372 0.01257 0.02341 2.02037 A2 2.11639 -0.00008 0.09544 -0.00496 0.03603 2.15242 A3 2.04231 0.00298 0.08262 0.03371 0.06239 2.10470 A4 2.15768 -0.00013 -0.01594 -0.00409 -0.00104 2.15664 A5 2.08028 -0.00035 0.00018 -0.00083 -0.01021 2.07007 A6 2.04493 0.00046 0.01559 0.00546 0.01148 2.05642 A7 2.04058 0.00038 -0.02165 0.03162 -0.00779 2.03280 A8 2.04889 0.00390 0.09944 -0.00670 0.05035 2.09924 A9 2.07720 0.00216 0.10691 0.00063 0.06566 2.14286 A10 2.12788 0.00101 -0.00526 -0.00230 0.00361 2.13149 A11 2.08060 -0.00039 0.00017 0.00187 -0.00511 2.07549 A12 2.07106 -0.00079 0.00176 0.00090 -0.00381 2.06724 A13 2.02142 -0.00022 0.02964 -0.00844 0.00349 2.02491 A14 1.95095 0.00935 0.05267 0.07065 0.08300 2.03395 A15 2.14163 0.00019 0.11976 -0.02913 0.05327 2.19490 A16 2.19421 -0.00672 -0.04299 -0.01409 -0.03908 2.15514 A17 2.03196 0.00328 0.01077 0.00633 0.00762 2.03959 A18 2.05661 0.00342 0.03183 0.00746 0.03008 2.08669 D1 -0.11969 -0.00318 -0.07202 0.02124 -0.05209 -0.17178 D2 3.04880 -0.00214 -0.06273 -0.00368 -0.06691 2.98189 D3 2.48477 0.01199 0.26006 0.11169 0.37094 2.85571 D4 -0.62993 0.01302 0.26935 0.08677 0.35612 -0.27381 D5 0.11287 0.00233 0.04654 -0.04384 0.00369 0.11657 D6 -3.05990 0.00156 0.02567 -0.05521 -0.02952 -3.08941 D7 -2.51552 -0.01114 -0.27800 -0.11804 -0.39876 -2.91428 D8 0.59490 -0.01191 -0.29887 -0.12942 -0.43198 0.16292 D9 -0.03813 -0.00041 -0.00043 0.03128 0.03178 -0.00635 D10 2.59964 0.01308 0.31888 0.08244 0.40140 3.00105 D11 3.07707 -0.00143 -0.00969 0.05565 0.04618 3.12326 D12 -0.56834 0.01205 0.30961 0.10682 0.41581 -0.15253 D13 0.21994 0.00501 0.10402 -0.06959 0.03681 0.25675 D14 -3.01455 0.00268 0.04749 -0.06365 -0.01606 -3.03061 D15 -2.40938 -0.00920 -0.21631 -0.11963 -0.33760 -2.74699 D16 0.63932 -0.01154 -0.27284 -0.11369 -0.39048 0.24884 D17 -0.22621 -0.00525 -0.12855 0.05516 -0.07914 -0.30535 D18 2.34138 0.00888 0.16034 0.09524 0.25184 2.59322 D19 3.00778 -0.00295 -0.07228 0.04920 -0.02643 2.98135 D20 -0.70781 0.01119 0.21661 0.08928 0.30455 -0.40327 D21 0.05144 0.00173 0.04968 0.00864 0.05837 0.10981 D22 -3.05858 0.00252 0.07097 0.02018 0.09283 -2.96574 D23 -2.44760 -0.01733 -0.23538 -0.07289 -0.31567 -2.76327 D24 0.72557 -0.01655 -0.21409 -0.06135 -0.28121 0.44436 Item Value Threshold Converged? Maximum Force 0.027578 0.000450 NO RMS Force 0.007994 0.000300 NO Maximum Displacement 0.462632 0.001800 NO RMS Displacement 0.128072 0.001200 NO Predicted change in Energy=-3.623834D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.395132 0.375308 -0.244178 2 7 0 0.533243 1.136332 0.611939 3 5 0 -0.857735 0.855939 0.784144 4 7 0 -1.383677 -0.248335 0.038249 5 5 0 -0.530464 -1.223647 -0.590560 6 7 0 0.838818 -0.839295 -0.769008 7 1 0 2.456829 0.758651 -0.606695 8 1 0 0.921838 1.920454 1.115616 9 1 0 -1.485578 1.429364 1.611521 10 1 0 -2.377398 -0.419580 0.055822 11 1 0 -0.958419 -2.332990 -0.670136 12 1 0 1.447411 -1.412204 -1.336716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.433509 0.000000 3 B 2.522669 1.429368 0.000000 4 N 2.861901 2.433312 1.432619 0.000000 5 B 2.526768 2.854291 2.514278 1.440350 0.000000 6 N 1.435337 2.429711 2.857340 2.437290 1.433354 7 H 1.185568 2.308224 3.595863 4.022370 3.585203 8 H 2.111995 1.009725 2.099987 3.343616 3.860776 9 H 3.585128 2.271711 1.186405 2.302226 3.577691 10 H 3.867018 3.346933 2.113475 1.008521 2.115538 11 H 3.613242 3.988103 3.506328 2.242418 1.191688 12 H 2.095608 3.335866 3.867327 3.355619 2.122331 6 7 8 9 10 6 N 0.000000 7 H 2.279854 0.000000 8 H 3.342890 2.583087 0.000000 9 H 4.026978 4.573064 2.506541 0.000000 10 H 3.346722 5.019652 4.181373 2.575682 0.000000 11 H 2.339009 4.607189 4.981572 4.431610 2.490312 12 H 1.010397 2.502892 4.170943 5.036769 4.189705 11 12 11 H 0.000000 12 H 2.660863 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2881443 5.2302700 2.6525996 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7563578377 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27462176. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.673332881 A.U. after 12 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. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.015116843 0.000656950 -0.006978297 2 7 0.006185579 0.002627431 0.000955735 3 5 0.005725194 -0.008857987 -0.000443104 4 7 0.001107511 0.002716205 -0.002601463 5 5 -0.001531069 0.006402469 0.020254845 6 7 0.001906238 -0.001350363 -0.005591910 7 1 0.006578094 -0.000404808 0.005105239 8 1 0.000212022 0.001177726 -0.000927191 9 1 -0.005865369 0.005786132 -0.002464867 10 1 -0.000423356 -0.003997719 0.006065973 11 1 0.001827793 -0.001764755 -0.015362689 12 1 -0.000605794 -0.002991281 0.001987729 ------------------------------------------------------------------- Cartesian Forces: Max 0.020254845 RMS 0.006225607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007885891 RMS 0.003152771 Search for a local minimum. Step number 7 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 6 7 DE= -3.81D-02 DEPred=-3.62D-02 R= 1.05D+00 SS= 1.41D+00 RLast= 1.27D+00 DXNew= 2.4000D+00 3.8237D+00 Trust test= 1.05D+00 RLast= 1.27D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01511 0.01877 0.02364 0.02407 0.02553 Eigenvalues --- 0.03246 0.05588 0.06205 0.07440 0.15253 Eigenvalues --- 0.15812 0.15868 0.15908 0.15988 0.16132 Eigenvalues --- 0.16224 0.16373 0.18144 0.21761 0.21798 Eigenvalues --- 0.22615 0.31596 0.31897 0.31949 0.35734 Eigenvalues --- 0.40585 0.40637 0.40797 0.66815 0.67680 RFO step: Lambda=-7.66639646D-03 EMin= 1.51101608D-02 Quartic linear search produced a step of 0.43020. Iteration 1 RMS(Cart)= 0.09738204 RMS(Int)= 0.01735077 Iteration 2 RMS(Cart)= 0.01501813 RMS(Int)= 0.00629429 Iteration 3 RMS(Cart)= 0.00025374 RMS(Int)= 0.00628793 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00628793 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00628793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70894 -0.00216 0.01881 -0.00825 0.01093 2.71987 R2 2.71239 -0.00090 -0.01503 -0.00242 -0.01687 2.69553 R3 2.24040 0.00420 -0.01875 0.02939 0.01064 2.25104 R4 2.70111 0.00205 -0.02296 0.00456 -0.01872 2.68239 R5 1.90810 0.00053 -0.00120 0.00021 -0.00100 1.90711 R6 2.70726 -0.00144 0.01984 -0.00668 0.01247 2.71972 R7 2.24198 0.00418 -0.01819 0.02826 0.01006 2.25205 R8 2.72187 -0.00216 -0.01714 -0.00712 -0.02446 2.69741 R9 1.90583 0.00120 -0.00303 0.00418 0.00115 1.90698 R10 2.70865 -0.00244 0.03646 -0.05220 -0.01549 2.69316 R11 2.25196 0.00201 -0.01653 0.00787 -0.00866 2.24330 R12 1.90937 0.00021 -0.00317 -0.00095 -0.00412 1.90525 A1 2.02037 0.00335 0.01007 0.02203 0.02401 2.04438 A2 2.15242 -0.00356 0.01550 -0.02424 -0.02600 2.12643 A3 2.10470 0.00046 0.02684 -0.00204 0.00744 2.11214 A4 2.15664 -0.00325 -0.00045 -0.01612 -0.01161 2.14504 A5 2.07007 0.00127 -0.00439 0.00645 -0.00064 2.06943 A6 2.05642 0.00198 0.00494 0.00992 0.01217 2.06859 A7 2.03280 0.00095 -0.00335 0.00902 -0.00176 2.03104 A8 2.09924 0.00176 0.02166 0.00789 0.01605 2.11529 A9 2.14286 -0.00239 0.02825 -0.02076 -0.00602 2.13684 A10 2.13149 0.00006 0.00155 0.01043 0.01653 2.14802 A11 2.07549 -0.00003 -0.00220 -0.00555 -0.00990 2.06560 A12 2.06724 0.00003 -0.00164 -0.00224 -0.00670 2.06054 A13 2.02491 0.00139 0.00150 0.01758 0.01004 2.03495 A14 2.03395 0.00783 0.03570 0.04769 0.06604 2.09998 A15 2.19490 -0.00789 0.02292 -0.05260 -0.04777 2.14713 A16 2.15514 -0.00191 -0.01681 -0.00148 -0.01229 2.14285 A17 2.03959 0.00275 0.00328 0.01831 0.01854 2.05813 A18 2.08669 -0.00082 0.01294 -0.01692 -0.00715 2.07954 D1 -0.17178 0.00121 -0.02241 0.09158 0.06882 -0.10296 D2 2.98189 0.00120 -0.02879 0.06722 0.03935 3.02124 D3 2.85571 0.00370 0.15958 0.04917 0.20616 3.06187 D4 -0.27381 0.00369 0.15320 0.02482 0.17669 -0.09712 D5 0.11657 -0.00108 0.00159 -0.09228 -0.08989 0.02668 D6 -3.08941 -0.00066 -0.01270 -0.09450 -0.10474 3.08903 D7 -2.91428 -0.00321 -0.17155 -0.04950 -0.22366 -3.13795 D8 0.16292 -0.00279 -0.18583 -0.05171 -0.23851 -0.07559 D9 -0.00635 0.00008 0.01367 0.01064 0.02417 0.01782 D10 3.00105 0.00248 0.17268 -0.02196 0.15239 -3.12975 D11 3.12326 0.00009 0.01987 0.03480 0.05354 -3.10639 D12 -0.15253 0.00249 0.17888 0.00220 0.18176 0.02923 D13 0.25675 -0.00187 0.01584 -0.12363 -0.10514 0.15161 D14 -3.03061 -0.00137 -0.00691 -0.10247 -0.10632 -3.13694 D15 -2.74699 -0.00469 -0.14524 -0.09263 -0.23694 -2.98393 D16 0.24884 -0.00419 -0.16798 -0.07147 -0.23813 0.01071 D17 -0.30535 0.00163 -0.03405 0.11926 0.08374 -0.22161 D18 2.59322 0.00583 0.10834 0.16254 0.27731 2.87053 D19 2.98135 0.00114 -0.01137 0.09847 0.08519 3.06654 D20 -0.40327 0.00534 0.13101 0.14175 0.27876 -0.12451 D21 0.10981 0.00008 0.02511 -0.00564 0.01766 0.12747 D22 -2.96574 -0.00047 0.03994 -0.00463 0.03178 -2.93396 D23 -2.76327 -0.00722 -0.13580 -0.07065 -0.19994 -2.96321 D24 0.44436 -0.00777 -0.12097 -0.06963 -0.18582 0.25855 Item Value Threshold Converged? Maximum Force 0.007886 0.000450 NO RMS Force 0.003153 0.000300 NO Maximum Displacement 0.347783 0.001800 NO RMS Displacement 0.107406 0.001200 NO Predicted change in Energy=-7.491881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.377953 0.363404 -0.244089 2 7 0 0.523059 1.160942 0.595347 3 5 0 -0.851895 0.869532 0.793976 4 7 0 -1.361592 -0.297001 0.122597 5 5 0 -0.524506 -1.233646 -0.555247 6 7 0 0.823482 -0.833375 -0.787165 7 1 0 2.508398 0.669801 -0.461262 8 1 0 0.921855 1.953905 1.075607 9 1 0 -1.534991 1.557847 1.486671 10 1 0 -2.336491 -0.529728 0.239861 11 1 0 -0.941569 -2.304613 -0.852411 12 1 0 1.396297 -1.377070 -1.413885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.439292 0.000000 3 B 2.511168 1.419462 0.000000 4 N 2.841777 2.429198 1.439215 0.000000 5 B 2.503345 2.855750 2.520108 1.427406 0.000000 6 N 1.426412 2.445178 2.864750 2.426915 1.425158 7 H 1.191197 2.302002 3.592643 4.031429 3.581962 8 H 2.116439 1.009197 2.097944 3.344987 3.861622 9 H 3.592696 2.277622 1.191731 2.308944 3.603184 10 H 3.850842 3.340923 2.114000 1.009129 2.100235 11 H 3.587277 4.031279 3.576847 2.271028 1.187106 12 H 2.097144 3.352770 3.869915 3.336657 2.108866 6 7 8 9 10 6 N 0.000000 7 H 2.281380 0.000000 8 H 3.353883 2.554996 0.000000 9 H 4.055942 4.575157 2.522286 0.000000 10 H 3.336528 5.040178 4.181354 2.560255 0.000000 11 H 2.298740 4.571915 5.032353 4.554344 2.507805 12 H 1.008216 2.516732 4.185458 5.061562 4.169721 11 12 11 H 0.000000 12 H 2.577054 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.3202828 5.2476850 2.6489106 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 198.0736306131 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27462322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.681810972 A.U. after 11 cycles Convg = 0.8980D-08 -V/T = 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.003251480 0.002777923 0.004314920 2 7 0.010266288 -0.001292921 -0.002197060 3 5 -0.004749782 -0.005394979 -0.005036725 4 7 -0.001906240 0.003069166 0.007619933 5 5 -0.003489798 0.003159559 0.002431817 6 7 0.002871506 0.001886770 -0.004450873 7 1 0.001528036 0.001240917 0.000111241 8 1 0.000256247 0.001425227 -0.001357378 9 1 -0.002188066 0.000360301 -0.000035091 10 1 -0.000363240 -0.001098751 0.002259600 11 1 -0.000839663 -0.002296614 -0.006175143 12 1 0.001866193 -0.003836598 0.002514758 ------------------------------------------------------------------- Cartesian Forces: Max 0.010266288 RMS 0.003513758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008022598 RMS 0.002230197 Search for a local minimum. Step number 8 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 7 8 DE= -8.48D-03 DEPred=-7.49D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 8.11D-01 DXNew= 4.0363D+00 2.4321D+00 Trust test= 1.13D+00 RLast= 8.11D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01345 0.01878 0.02178 0.02357 0.02535 Eigenvalues --- 0.03173 0.05519 0.06149 0.07225 0.15701 Eigenvalues --- 0.15859 0.15930 0.15970 0.16013 0.16109 Eigenvalues --- 0.16226 0.16448 0.17691 0.21790 0.21878 Eigenvalues --- 0.22726 0.31678 0.31886 0.32512 0.36220 Eigenvalues --- 0.40591 0.40635 0.40790 0.66868 0.67875 RFO step: Lambda=-1.75761337D-03 EMin= 1.34494889D-02 Quartic linear search produced a step of 0.26044. Iteration 1 RMS(Cart)= 0.04857065 RMS(Int)= 0.00157422 Iteration 2 RMS(Cart)= 0.00168660 RMS(Int)= 0.00082325 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00082325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71987 -0.00465 0.00285 -0.00680 -0.00393 2.71594 R2 2.69553 0.00248 -0.00439 0.00977 0.00552 2.70104 R3 2.25104 0.00175 0.00277 0.00145 0.00422 2.25526 R4 2.68239 0.00802 -0.00488 0.02523 0.02022 2.70262 R5 1.90711 0.00058 -0.00026 0.00079 0.00053 1.90763 R6 2.71972 -0.00453 0.00325 -0.00657 -0.00348 2.71625 R7 2.25205 0.00144 0.00262 -0.00068 0.00194 2.25399 R8 2.69741 0.00243 -0.00637 0.00936 0.00300 2.70041 R9 1.90698 0.00087 0.00030 0.00118 0.00148 1.90846 R10 2.69316 0.00556 -0.00403 0.01577 0.01184 2.70499 R11 2.24330 0.00391 -0.00226 0.01856 0.01631 2.25961 R12 1.90525 0.00157 -0.00107 0.00351 0.00244 1.90769 A1 2.04438 -0.00013 0.00625 -0.00111 0.00418 2.04856 A2 2.12643 -0.00097 -0.00677 -0.00445 -0.01181 2.11462 A3 2.11214 0.00111 0.00194 0.00622 0.00756 2.11970 A4 2.14504 -0.00014 -0.00302 -0.00017 -0.00378 2.14126 A5 2.06943 -0.00040 -0.00017 -0.00118 -0.00110 2.06833 A6 2.06859 0.00055 0.00317 0.00152 0.00493 2.07352 A7 2.03104 0.00227 -0.00046 0.01071 0.00877 2.03981 A8 2.11529 0.00056 0.00418 0.00590 0.00967 2.12496 A9 2.13684 -0.00283 -0.00157 -0.01666 -0.01860 2.11824 A10 2.14802 -0.00181 0.00431 -0.00648 -0.00274 2.14529 A11 2.06560 0.00075 -0.00258 0.00213 -0.00016 2.06543 A12 2.06054 0.00122 -0.00175 0.00706 0.00541 2.06594 A13 2.03495 0.00089 0.00261 0.00858 0.00904 2.04399 A14 2.09998 0.00198 0.01720 0.00292 0.01829 2.11827 A15 2.14713 -0.00286 -0.01244 -0.01191 -0.02622 2.12091 A16 2.14285 -0.00058 -0.00320 0.00082 -0.00258 2.14027 A17 2.05813 0.00095 0.00483 0.00378 0.00873 2.06685 A18 2.07954 -0.00029 -0.00186 -0.00413 -0.00592 2.07362 D1 -0.10296 0.00140 0.01792 0.03872 0.05659 -0.04636 D2 3.02124 0.00145 0.01025 0.05028 0.06077 3.08201 D3 3.06187 0.00072 0.05369 0.00628 0.05966 3.12153 D4 -0.09712 0.00076 0.04602 0.01784 0.06383 -0.03329 D5 0.02668 -0.00035 -0.02341 -0.02025 -0.04348 -0.01681 D6 3.08903 0.00075 -0.02728 -0.01353 -0.04025 3.04878 D7 -3.13795 0.00029 -0.05825 0.01177 -0.04683 3.09841 D8 -0.07559 0.00140 -0.06212 0.01848 -0.04360 -0.11919 D9 0.01782 -0.00037 0.00629 -0.00599 0.00021 0.01803 D10 -3.12975 -0.00042 0.03969 -0.01496 0.02552 -3.10423 D11 -3.10639 -0.00041 0.01394 -0.01752 -0.00392 -3.11031 D12 0.02923 -0.00045 0.04734 -0.02649 0.02139 0.05062 D13 0.15161 -0.00188 -0.02738 -0.04875 -0.07552 0.07609 D14 -3.13694 -0.00048 -0.02769 -0.02618 -0.05317 3.09308 D15 -2.98393 -0.00184 -0.06171 -0.03975 -0.10083 -3.08476 D16 0.01071 -0.00044 -0.06202 -0.01718 -0.07848 -0.06777 D17 -0.22161 0.00289 0.02181 0.06558 0.08718 -0.13443 D18 2.87053 0.00303 0.07222 0.05610 0.13033 3.00086 D19 3.06654 0.00153 0.02219 0.04346 0.06526 3.13180 D20 -0.12451 0.00167 0.07260 0.03398 0.10841 -0.01610 D21 0.12747 -0.00147 0.00460 -0.02814 -0.02423 0.10324 D22 -2.93396 -0.00264 0.00828 -0.03528 -0.02810 -2.96206 D23 -2.96321 -0.00177 -0.05207 -0.01886 -0.06882 -3.03203 D24 0.25855 -0.00294 -0.04839 -0.02600 -0.07270 0.18585 Item Value Threshold Converged? Maximum Force 0.008023 0.000450 NO RMS Force 0.002230 0.000300 NO Maximum Displacement 0.179653 0.001800 NO RMS Displacement 0.048557 0.001200 NO Predicted change in Energy=-1.315584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.387219 0.354279 -0.227922 2 7 0 0.528930 1.172647 0.583987 3 5 0 -0.853403 0.871502 0.793363 4 7 0 -1.361240 -0.318390 0.167018 5 5 0 -0.531886 -1.228956 -0.557600 6 7 0 0.823578 -0.832434 -0.790955 7 1 0 2.532402 0.642328 -0.400726 8 1 0 0.922804 1.986572 1.032795 9 1 0 -1.559783 1.582615 1.439906 10 1 0 -2.323395 -0.575267 0.334929 11 1 0 -0.951631 -2.279159 -0.945763 12 1 0 1.386405 -1.375738 -1.429034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.437213 0.000000 3 B 2.516134 1.430164 0.000000 4 N 2.857007 2.443316 1.437376 0.000000 5 B 2.509639 2.862908 2.518014 1.428996 0.000000 6 N 1.429331 2.449006 2.868052 2.440365 1.431421 7 H 1.193431 2.294515 3.597505 4.050403 3.593908 8 H 2.114112 1.009475 2.110834 3.358463 3.871059 9 H 3.602122 2.294208 1.192759 2.296406 3.598823 10 H 3.866460 3.354547 2.112861 1.009912 2.105568 11 H 3.594511 4.055510 3.600121 2.291436 1.195736 12 H 2.106094 3.358837 3.873742 3.348869 2.112057 6 7 8 9 10 6 N 0.000000 7 H 2.290694 0.000000 8 H 3.358974 2.540233 0.000000 9 H 4.060740 4.584544 2.547971 0.000000 10 H 3.352191 5.059890 4.193786 2.541758 0.000000 11 H 2.295287 4.579370 5.062081 4.579800 2.534789 12 H 1.009504 2.538369 4.192930 5.065836 4.185085 11 12 11 H 0.000000 12 H 2.552671 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2724181 5.2440012 2.6315651 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.5818362449 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27462322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.683423418 A.U. after 11 cycles Convg = 0.8661D-08 -V/T = 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001854545 0.001848314 0.003391262 2 7 0.001774372 -0.003508738 -0.001216531 3 5 -0.000522916 -0.002348676 -0.005022675 4 7 0.001474644 0.000708699 0.006402647 5 5 -0.000638230 0.000568791 -0.002223882 6 7 -0.001104040 0.002555162 -0.002082594 7 1 0.000490213 0.000757347 -0.001061683 8 1 -0.000234609 0.000743566 -0.000798100 9 1 -0.000318156 0.000215139 0.001185000 10 1 -0.000000900 0.000140872 0.000026279 11 1 -0.000413616 0.001087776 -0.001875471 12 1 0.001347782 -0.002768252 0.003275748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006402647 RMS 0.002092216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003834325 RMS 0.001079254 Search for a local minimum. Step number 9 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 8 9 DE= -1.61D-03 DEPred=-1.32D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 3.21D-01 DXNew= 4.0903D+00 9.6305D-01 Trust test= 1.23D+00 RLast= 3.21D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01194 0.01853 0.02086 0.02340 0.02509 Eigenvalues --- 0.03122 0.05380 0.06059 0.06318 0.15865 Eigenvalues --- 0.15927 0.15948 0.15983 0.16039 0.16117 Eigenvalues --- 0.16227 0.16582 0.17661 0.21817 0.22030 Eigenvalues --- 0.22677 0.31826 0.31996 0.33362 0.36718 Eigenvalues --- 0.40586 0.40631 0.40806 0.66387 0.66981 RFO step: Lambda=-6.42303809D-04 EMin= 1.19391329D-02 Quartic linear search produced a step of 0.40768. Iteration 1 RMS(Cart)= 0.03001418 RMS(Int)= 0.00060642 Iteration 2 RMS(Cart)= 0.00073114 RMS(Int)= 0.00028309 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00028309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71594 -0.00383 -0.00160 -0.00597 -0.00740 2.70854 R2 2.70104 0.00011 0.00225 -0.00160 0.00077 2.70182 R3 2.25526 0.00081 0.00172 0.00072 0.00244 2.25770 R4 2.70262 -0.00024 0.00824 -0.00929 -0.00100 2.70162 R5 1.90763 0.00015 0.00021 -0.00021 0.00001 1.90764 R6 2.71625 -0.00377 -0.00142 -0.00567 -0.00721 2.70903 R7 2.25399 0.00096 0.00079 0.00246 0.00325 2.25724 R8 2.70041 0.00031 0.00122 -0.00109 -0.00003 2.70038 R9 1.90846 -0.00003 0.00060 -0.00100 -0.00040 1.90806 R10 2.70499 0.00029 0.00483 -0.00737 -0.00258 2.70241 R11 2.25961 -0.00020 0.00665 -0.01156 -0.00491 2.25470 R12 1.90769 0.00017 0.00099 -0.00102 -0.00002 1.90766 A1 2.04856 -0.00064 0.00170 -0.00241 -0.00111 2.04745 A2 2.11462 0.00034 -0.00481 0.00333 -0.00144 2.11318 A3 2.11970 0.00031 0.00308 -0.00027 0.00286 2.12256 A4 2.14126 0.00076 -0.00154 0.00272 0.00073 2.14199 A5 2.06833 -0.00034 -0.00045 -0.00001 -0.00033 2.06800 A6 2.07352 -0.00041 0.00201 -0.00250 -0.00035 2.07317 A7 2.03981 0.00085 0.00358 0.00124 0.00408 2.04389 A8 2.12496 -0.00051 0.00394 -0.00299 0.00126 2.12622 A9 2.11824 -0.00033 -0.00758 0.00202 -0.00526 2.11298 A10 2.14529 -0.00052 -0.00112 0.00035 -0.00190 2.14339 A11 2.06543 0.00026 -0.00007 0.00080 0.00096 2.06640 A12 2.06594 0.00040 0.00220 0.00184 0.00426 2.07021 A13 2.04399 -0.00030 0.00369 0.00038 0.00312 2.04710 A14 2.11827 0.00030 0.00745 -0.00143 0.00631 2.12458 A15 2.12091 -0.00001 -0.01069 0.00100 -0.00940 2.11150 A16 2.14027 0.00006 -0.00105 0.00208 0.00048 2.14075 A17 2.06685 0.00025 0.00356 0.00115 0.00493 2.07179 A18 2.07362 -0.00024 -0.00241 -0.00235 -0.00454 2.06908 D1 -0.04636 0.00063 0.02307 0.01419 0.03731 -0.00906 D2 3.08201 0.00066 0.02477 0.03332 0.05817 3.14018 D3 3.12153 0.00015 0.02432 -0.01362 0.01073 3.13226 D4 -0.03329 0.00018 0.02602 0.00552 0.03159 -0.00169 D5 -0.01681 0.00024 -0.01773 -0.00068 -0.01845 -0.03526 D6 3.04878 0.00128 -0.01641 0.01285 -0.00358 3.04520 D7 3.09841 0.00073 -0.01909 0.02727 0.00820 3.10661 D8 -0.11919 0.00177 -0.01778 0.04080 0.02308 -0.09611 D9 0.01803 -0.00024 0.00009 0.00024 0.00039 0.01842 D10 -3.10423 -0.00071 0.01040 -0.01548 -0.00495 -3.10918 D11 -3.11031 -0.00027 -0.00160 -0.01896 -0.02053 -3.13084 D12 0.05062 -0.00074 0.00872 -0.03469 -0.02587 0.02475 D13 0.07609 -0.00107 -0.03079 -0.02965 -0.06036 0.01572 D14 3.09308 0.00019 -0.02168 -0.00114 -0.02283 3.07025 D15 -3.08476 -0.00060 -0.04111 -0.01405 -0.05499 -3.13975 D16 -0.06777 0.00066 -0.03199 0.01446 -0.01746 -0.08522 D17 -0.13443 0.00196 0.03554 0.04237 0.07783 -0.05659 D18 3.00086 0.00134 0.05313 0.03212 0.08541 3.08627 D19 3.13180 0.00071 0.02661 0.01392 0.04045 -3.11094 D20 -0.01610 0.00009 0.04420 0.00368 0.04802 0.03192 D21 0.10324 -0.00149 -0.00988 -0.02644 -0.03653 0.06672 D22 -2.96206 -0.00254 -0.01146 -0.04017 -0.05177 -3.01384 D23 -3.03203 -0.00087 -0.02806 -0.01617 -0.04410 -3.07614 D24 0.18585 -0.00192 -0.02964 -0.02990 -0.05935 0.12650 Item Value Threshold Converged? Maximum Force 0.003834 0.000450 NO RMS Force 0.001079 0.000300 NO Maximum Displacement 0.118985 0.001800 NO RMS Displacement 0.030011 0.001200 NO Predicted change in Energy=-4.674934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.391575 0.344994 -0.211440 2 7 0 0.528619 1.173653 0.577843 3 5 0 -0.851878 0.869517 0.791362 4 7 0 -1.355561 -0.333062 0.195378 5 5 0 -0.536317 -1.220843 -0.567949 6 7 0 0.822697 -0.833523 -0.787314 7 1 0 2.539136 0.632391 -0.378379 8 1 0 0.912182 2.009596 0.993928 9 1 0 -1.564538 1.588611 1.425239 10 1 0 -2.310802 -0.599464 0.385231 11 1 0 -0.961950 -2.244622 -1.008728 12 1 0 1.386837 -1.387250 -1.415171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.433296 0.000000 3 B 2.512731 1.429637 0.000000 4 N 2.858674 2.442663 1.433558 0.000000 5 B 2.509126 2.860164 2.513346 1.428979 0.000000 6 N 1.429739 2.445177 2.862999 2.441506 1.430055 7 H 1.194722 2.291180 3.594927 4.053389 3.595667 8 H 2.110362 1.009478 2.110147 3.356842 3.869540 9 H 3.600542 2.295991 1.194479 2.291083 3.594867 10 H 3.867248 3.353111 2.109812 1.009703 2.107951 11 H 3.588992 4.052606 3.598653 2.293221 1.193136 12 H 2.109422 3.356616 3.869578 3.350511 2.108080 6 7 8 9 10 6 N 0.000000 7 H 2.293968 0.000000 8 H 3.356211 2.535133 0.000000 9 H 4.057218 4.583398 2.549000 0.000000 10 H 3.353872 5.061864 4.191101 2.534995 0.000000 11 H 2.285868 4.575167 5.061756 4.580501 2.543436 12 H 1.009491 2.545914 4.191374 5.063032 4.187432 11 12 11 H 0.000000 12 H 2.533197 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2738846 5.2602001 2.6343710 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7298030355 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27462322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684039673 A.U. after 10 cycles Convg = 0.7645D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000450094 0.001891603 0.000232453 2 7 0.000772270 -0.001674744 -0.000521688 3 5 -0.001317120 -0.000878900 -0.001991763 4 7 0.001402870 -0.000398595 0.004229060 5 5 -0.000144855 0.000210113 -0.001636527 6 7 -0.000403257 0.002172599 -0.001199897 7 1 0.000126426 0.000093880 -0.000652081 8 1 -0.000089454 0.000217230 -0.000005173 9 1 0.000422802 0.000059538 0.000944568 10 1 -0.000396777 0.000557532 -0.001084915 11 1 -0.001189548 -0.000307656 -0.000976901 12 1 0.001266736 -0.001942601 0.002662864 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229060 RMS 0.001304038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001854832 RMS 0.000668460 Search for a local minimum. Step number 10 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 8 9 10 DE= -6.16D-04 DEPred=-4.67D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 2.07D-01 DXNew= 4.0903D+00 6.1955D-01 Trust test= 1.32D+00 RLast= 2.07D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01224 0.01851 0.01997 0.02367 0.02474 Eigenvalues --- 0.03005 0.04759 0.05568 0.06129 0.15846 Eigenvalues --- 0.15956 0.15961 0.16012 0.16104 0.16226 Eigenvalues --- 0.16514 0.16948 0.17605 0.21806 0.22284 Eigenvalues --- 0.22615 0.31847 0.31951 0.33435 0.36525 Eigenvalues --- 0.40584 0.40626 0.40801 0.65342 0.67010 RFO step: Lambda=-3.22586424D-04 EMin= 1.22388387D-02 Quartic linear search produced a step of 0.47988. Iteration 1 RMS(Cart)= 0.01652768 RMS(Int)= 0.00025451 Iteration 2 RMS(Cart)= 0.00025387 RMS(Int)= 0.00015248 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70854 -0.00141 -0.00355 -0.00277 -0.00622 2.70232 R2 2.70182 0.00010 0.00037 0.00179 0.00219 2.70401 R3 2.25770 0.00024 0.00117 0.00252 0.00369 2.26139 R4 2.70162 0.00022 -0.00048 0.00459 0.00418 2.70580 R5 1.90764 0.00014 0.00000 0.00059 0.00059 1.90823 R6 2.70903 -0.00135 -0.00346 -0.00268 -0.00619 2.70284 R7 2.25724 0.00028 0.00156 0.00250 0.00406 2.26129 R8 2.70038 0.00053 -0.00001 0.00299 0.00287 2.70325 R9 1.90806 0.00002 -0.00019 0.00040 0.00021 1.90828 R10 2.70241 0.00106 -0.00124 0.00481 0.00351 2.70593 R11 2.25470 0.00105 -0.00236 0.01205 0.00970 2.26440 R12 1.90766 0.00012 -0.00001 0.00080 0.00078 1.90845 A1 2.04745 -0.00049 -0.00053 -0.00189 -0.00258 2.04486 A2 2.11318 0.00059 -0.00069 0.00258 0.00189 2.11507 A3 2.12256 -0.00010 0.00137 -0.00068 0.00069 2.12325 A4 2.14199 0.00057 0.00035 0.00102 0.00120 2.14319 A5 2.06800 -0.00016 -0.00016 0.00041 0.00021 2.06821 A6 2.07317 -0.00040 -0.00017 -0.00149 -0.00170 2.07147 A7 2.04389 0.00022 0.00196 0.00142 0.00313 2.04702 A8 2.12622 -0.00069 0.00060 -0.00340 -0.00268 2.12354 A9 2.11298 0.00047 -0.00252 0.00203 -0.00038 2.11260 A10 2.14339 0.00000 -0.00091 -0.00056 -0.00223 2.14116 A11 2.06640 0.00012 0.00046 0.00187 0.00217 2.06857 A12 2.07021 -0.00006 0.00205 0.00055 0.00244 2.07265 A13 2.04710 -0.00059 0.00149 -0.00146 -0.00041 2.04669 A14 2.12458 -0.00039 0.00303 -0.00192 0.00130 2.12588 A15 2.11150 0.00098 -0.00451 0.00340 -0.00092 2.11059 A16 2.14075 0.00033 0.00023 0.00232 0.00219 2.14294 A17 2.07179 -0.00029 0.00237 -0.00162 0.00081 2.07260 A18 2.06908 0.00000 -0.00218 0.00002 -0.00210 2.06697 D1 -0.00906 -0.00008 0.01790 -0.01288 0.00507 -0.00398 D2 3.14018 -0.00022 0.02791 -0.00330 0.02465 -3.11835 D3 3.13226 0.00029 0.00515 -0.00107 0.00412 3.13637 D4 -0.00169 0.00015 0.01516 0.00850 0.02370 0.02200 D5 -0.03526 0.00072 -0.00886 0.02050 0.01164 -0.02362 D6 3.04520 0.00151 -0.00172 0.03437 0.03264 3.07785 D7 3.10661 0.00035 0.00394 0.00862 0.01260 3.11921 D8 -0.09611 0.00114 0.01108 0.02250 0.03361 -0.06251 D9 0.01842 -0.00017 0.00019 0.00526 0.00548 0.02390 D10 -3.10918 -0.00042 -0.00237 0.00138 -0.00100 -3.11018 D11 -3.13084 -0.00003 -0.00985 -0.00434 -0.01413 3.13822 D12 0.02475 -0.00028 -0.01241 -0.00821 -0.02061 0.00414 D13 0.01572 -0.00019 -0.02897 -0.00461 -0.03360 -0.01788 D14 3.07025 0.00068 -0.01096 0.02075 0.00973 3.07997 D15 -3.13975 0.00005 -0.02639 -0.00081 -0.02718 3.11625 D16 -0.08522 0.00091 -0.00838 0.02454 0.01614 -0.06908 D17 -0.05659 0.00082 0.03735 0.01178 0.04907 -0.00752 D18 3.08627 0.00037 0.04099 -0.00038 0.04057 3.12684 D19 -3.11094 -0.00006 0.01941 -0.01369 0.00566 -3.10528 D20 0.03192 -0.00050 0.02305 -0.02585 -0.00284 0.02909 D21 0.06672 -0.00108 -0.01753 -0.01995 -0.03755 0.02917 D22 -3.01384 -0.00185 -0.02485 -0.03376 -0.05859 -3.07243 D23 -3.07614 -0.00064 -0.02116 -0.00789 -0.02913 -3.10527 D24 0.12650 -0.00141 -0.02848 -0.02170 -0.05017 0.07633 Item Value Threshold Converged? Maximum Force 0.001855 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.067815 0.001800 NO RMS Displacement 0.016550 0.001200 NO Predicted change in Energy=-2.353079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.393478 0.347105 -0.210001 2 7 0 0.530116 1.173161 0.575591 3 5 0 -0.851007 0.864779 0.793738 4 7 0 -1.353108 -0.341880 0.212724 5 5 0 -0.540880 -1.214861 -0.577541 6 7 0 0.823530 -0.832915 -0.784618 7 1 0 2.542730 0.635300 -0.377934 8 1 0 0.906101 2.021550 0.973777 9 1 0 -1.563301 1.586907 1.428625 10 1 0 -2.309889 -0.605259 0.399619 11 1 0 -0.973978 -2.229806 -1.044614 12 1 0 1.396208 -1.404082 -1.389366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.430006 0.000000 3 B 2.512607 1.431848 0.000000 4 N 2.863064 2.444085 1.430283 0.000000 5 B 2.513279 2.859964 2.510277 1.430500 0.000000 6 N 1.430900 2.441435 2.859624 2.444087 1.431915 7 H 1.196677 2.291096 3.597628 4.059718 3.601610 8 H 2.107755 1.009793 2.111388 3.356937 3.869716 9 H 3.600659 2.298097 1.196626 2.289720 3.594434 10 H 3.872152 3.355499 2.108241 1.009816 2.110888 11 H 3.597486 4.058022 3.601544 2.299761 1.198267 12 H 2.111295 3.354601 3.868288 3.354654 2.108832 6 7 8 9 10 6 N 0.000000 7 H 2.297106 0.000000 8 H 3.353617 2.535225 0.000000 9 H 4.055977 4.585706 2.548283 0.000000 10 H 3.357463 5.068677 4.191941 2.534135 0.000000 11 H 2.291274 4.584815 5.067803 4.586013 2.551395 12 H 1.009906 2.548840 4.190418 5.064166 4.192104 11 12 11 H 0.000000 12 H 2.533467 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2714020 5.2588873 2.6329264 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.6796625505 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27462322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684347105 A.U. after 10 cycles Convg = 0.6811D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000845488 0.000268852 -0.000704112 2 7 -0.001473970 0.000106347 -0.000161169 3 5 -0.000267533 0.001095912 0.000298407 4 7 0.001199601 -0.001399773 0.001204010 5 5 0.000666791 -0.001678274 -0.000850559 6 7 -0.001224695 0.001174833 -0.000895511 7 1 -0.000711954 -0.000259369 -0.000451408 8 1 -0.000136644 -0.000247048 0.000330965 9 1 0.000981580 -0.000405831 0.000337243 10 1 -0.000227331 0.000591603 -0.001220182 11 1 -0.000272280 0.001631469 0.000291522 12 1 0.000620946 -0.000878719 0.001820795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001820795 RMS 0.000893847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001397102 RMS 0.000523323 Search for a local minimum. Step number 11 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 9 10 11 DE= -3.07D-04 DEPred=-2.35D-04 R= 1.31D+00 SS= 1.41D+00 RLast= 1.39D-01 DXNew= 4.0903D+00 4.1555D-01 Trust test= 1.31D+00 RLast= 1.39D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01148 0.01762 0.01946 0.02344 0.02427 Eigenvalues --- 0.02782 0.03968 0.05696 0.06126 0.15926 Eigenvalues --- 0.15970 0.15989 0.16030 0.16131 0.16235 Eigenvalues --- 0.16410 0.16834 0.19171 0.21967 0.22366 Eigenvalues --- 0.22856 0.31846 0.31974 0.33878 0.37643 Eigenvalues --- 0.40589 0.40650 0.40940 0.66858 0.67064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.93209081D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46128 -0.46128 Iteration 1 RMS(Cart)= 0.01312498 RMS(Int)= 0.00015156 Iteration 2 RMS(Cart)= 0.00014013 RMS(Int)= 0.00007795 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007795 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70232 0.00049 -0.00287 0.00044 -0.00241 2.69991 R2 2.70401 -0.00036 0.00101 -0.00108 -0.00008 2.70393 R3 2.26139 -0.00068 0.00170 -0.00490 -0.00320 2.25819 R4 2.70580 -0.00117 0.00193 -0.00318 -0.00122 2.70457 R5 1.90823 -0.00013 0.00027 -0.00038 -0.00011 1.90812 R6 2.70284 0.00041 -0.00286 0.00026 -0.00258 2.70027 R7 2.26129 -0.00065 0.00187 -0.00484 -0.00297 2.25833 R8 2.70325 -0.00025 0.00133 -0.00111 0.00019 2.70345 R9 1.90828 -0.00016 0.00010 -0.00039 -0.00029 1.90799 R10 2.70593 -0.00076 0.00162 -0.00374 -0.00215 2.70378 R11 2.26440 -0.00140 0.00447 -0.01167 -0.00720 2.25720 R12 1.90845 -0.00024 0.00036 -0.00057 -0.00020 1.90824 A1 2.04486 -0.00006 -0.00119 0.00025 -0.00099 2.04387 A2 2.11507 0.00045 0.00087 0.00210 0.00298 2.11805 A3 2.12325 -0.00040 0.00032 -0.00236 -0.00202 2.12123 A4 2.14319 0.00015 0.00055 0.00039 0.00092 2.14411 A5 2.06821 0.00012 0.00010 0.00081 0.00087 2.06908 A6 2.07147 -0.00027 -0.00078 -0.00113 -0.00195 2.06953 A7 2.04702 -0.00043 0.00144 -0.00180 -0.00037 2.04665 A8 2.12354 -0.00041 -0.00124 -0.00225 -0.00349 2.12005 A9 2.11260 0.00084 -0.00018 0.00406 0.00388 2.11648 A10 2.14116 0.00049 -0.00103 0.00196 0.00059 2.14175 A11 2.06857 -0.00008 0.00100 0.00020 0.00093 2.06950 A12 2.07265 -0.00038 0.00113 -0.00161 -0.00075 2.07190 A13 2.04669 -0.00033 -0.00019 -0.00083 -0.00112 2.04557 A14 2.12588 -0.00061 0.00060 -0.00259 -0.00195 2.12393 A15 2.11059 0.00094 -0.00042 0.00344 0.00306 2.11365 A16 2.14294 0.00020 0.00101 0.00030 0.00113 2.14407 A17 2.07260 -0.00028 0.00037 -0.00087 -0.00054 2.07206 A18 2.06697 0.00010 -0.00097 0.00091 -0.00010 2.06688 D1 -0.00398 -0.00014 0.00234 0.00190 0.00426 0.00028 D2 -3.11835 -0.00043 0.01137 -0.00093 0.01047 -3.10789 D3 3.13637 0.00016 0.00190 -0.00520 -0.00330 3.13307 D4 0.02200 -0.00013 0.01093 -0.00803 0.00291 0.02491 D5 -0.02362 0.00047 0.00537 0.00592 0.01130 -0.01232 D6 3.07785 0.00096 0.01506 0.01593 0.03100 3.10884 D7 3.11921 0.00017 0.00581 0.01305 0.01887 3.13808 D8 -0.06251 0.00066 0.01550 0.02306 0.03857 -0.02394 D9 0.02390 -0.00024 0.00253 -0.00666 -0.00412 0.01977 D10 -3.11018 -0.00029 -0.00046 -0.00903 -0.00948 -3.11967 D11 3.13822 0.00005 -0.00652 -0.00379 -0.01029 3.12793 D12 0.00414 0.00001 -0.00951 -0.00616 -0.01565 -0.01151 D13 -0.01788 0.00029 -0.01550 0.00391 -0.01161 -0.02949 D14 3.07997 0.00074 0.00449 0.01909 0.02356 3.10354 D15 3.11625 0.00033 -0.01254 0.00623 -0.00630 3.10996 D16 -0.06908 0.00078 0.00745 0.02142 0.02888 -0.04020 D17 -0.00752 0.00003 0.02263 0.00332 0.02593 0.01841 D18 3.12684 0.00011 0.01871 0.00553 0.02423 -3.13212 D19 -3.10528 -0.00042 0.00261 -0.01194 -0.00933 -3.11461 D20 0.02909 -0.00034 -0.00131 -0.00973 -0.01103 0.01805 D21 0.02917 -0.00043 -0.01732 -0.00845 -0.02579 0.00338 D22 -3.07243 -0.00091 -0.02703 -0.01840 -0.04542 -3.11785 D23 -3.10527 -0.00050 -0.01344 -0.01062 -0.02407 -3.12934 D24 0.07633 -0.00098 -0.02314 -0.02056 -0.04370 0.03262 Item Value Threshold Converged? Maximum Force 0.001397 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.050459 0.001800 NO RMS Displacement 0.013126 0.001200 NO Predicted change in Energy=-1.209073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.392707 0.348322 -0.210316 2 7 0 0.528659 1.173484 0.573140 3 5 0 -0.849735 0.860763 0.798013 4 7 0 -1.349371 -0.347396 0.221364 5 5 0 -0.541743 -1.211895 -0.583001 6 7 0 0.824045 -0.834253 -0.780832 7 1 0 2.537952 0.639592 -0.387977 8 1 0 0.899490 2.028590 0.961529 9 1 0 -1.556106 1.580276 1.439493 10 1 0 -2.310184 -0.604259 0.395375 11 1 0 -0.981008 -2.213044 -1.064124 12 1 0 1.405293 -1.420182 -1.362665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.428732 0.000000 3 B 2.511547 1.431199 0.000000 4 N 2.861706 2.442093 1.428919 0.000000 5 B 2.513020 2.858751 2.509576 1.430603 0.000000 6 N 1.430856 2.439571 2.857862 2.442368 1.430779 7 H 1.194984 2.290426 3.596097 4.056689 3.598689 8 H 2.107079 1.009736 2.109584 3.354180 3.868264 9 H 3.596537 2.293968 1.195055 2.289650 3.593833 10 H 3.871134 3.354251 2.107444 1.009664 2.110409 11 H 3.595012 4.053184 3.596259 2.295390 1.194459 12 H 2.110846 3.353048 3.867350 3.353832 2.107655 6 7 8 9 10 6 N 0.000000 7 H 2.294348 0.000000 8 H 3.352221 2.536738 0.000000 9 H 4.052766 4.581031 2.541532 0.000000 10 H 3.355556 5.066087 4.189801 2.535944 0.000000 11 H 2.289003 4.580152 5.062707 4.581279 2.546574 12 H 1.009798 2.544720 4.189479 5.062087 4.190610 11 12 11 H 0.000000 12 H 2.532231 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2774449 5.2653288 2.6358534 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7964578156 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27462322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684501671 A.U. after 9 cycles Convg = 0.8207D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000448042 -0.000229738 -0.001280801 2 7 -0.001271919 0.000991883 -0.000109815 3 5 0.000287950 0.000917002 0.000874601 4 7 0.000249966 -0.001099053 -0.000220665 5 5 0.000847495 -0.000688498 0.000634267 6 7 -0.000421071 0.000478180 -0.000505991 7 1 0.000122006 -0.000140471 -0.000100820 8 1 0.000059475 -0.000330356 0.000529210 9 1 0.000221869 -0.000001465 0.000425046 10 1 -0.000237645 0.000396505 -0.000843489 11 1 -0.000630421 -0.000036391 -0.000196631 12 1 0.000324253 -0.000257598 0.000795088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001280801 RMS 0.000591741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001261206 RMS 0.000368355 Search for a local minimum. Step number 12 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 9 10 11 12 DE= -1.55D-04 DEPred=-1.21D-04 R= 1.28D+00 SS= 1.41D+00 RLast= 1.09D-01 DXNew= 4.0903D+00 3.2781D-01 Trust test= 1.28D+00 RLast= 1.09D-01 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01195 0.01638 0.01946 0.02252 0.02402 Eigenvalues --- 0.02672 0.03641 0.05803 0.06125 0.15912 Eigenvalues --- 0.15964 0.15984 0.16033 0.16063 0.16212 Eigenvalues --- 0.16262 0.16741 0.19467 0.21940 0.22094 Eigenvalues --- 0.22768 0.31842 0.31973 0.33658 0.37641 Eigenvalues --- 0.40592 0.40649 0.40891 0.67025 0.68729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-2.19239015D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35859 -0.32769 -0.03091 Iteration 1 RMS(Cart)= 0.00893110 RMS(Int)= 0.00007095 Iteration 2 RMS(Cart)= 0.00006664 RMS(Int)= 0.00003207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69991 0.00126 -0.00106 0.00141 0.00035 2.70026 R2 2.70393 -0.00006 0.00004 0.00025 0.00027 2.70420 R3 2.25819 0.00010 -0.00103 0.00268 0.00165 2.25984 R4 2.70457 -0.00040 -0.00031 0.00021 -0.00009 2.70448 R5 1.90812 -0.00005 -0.00002 0.00002 0.00000 1.90812 R6 2.70027 0.00116 -0.00112 0.00125 0.00014 2.70041 R7 2.25833 0.00010 -0.00094 0.00265 0.00171 2.26004 R8 2.70345 0.00002 0.00016 0.00054 0.00071 2.70415 R9 1.90799 -0.00002 -0.00010 0.00013 0.00004 1.90803 R10 2.70378 -0.00007 -0.00066 0.00079 0.00012 2.70390 R11 2.25720 0.00034 -0.00228 0.00473 0.00245 2.25965 R12 1.90824 -0.00012 -0.00005 -0.00002 -0.00007 1.90817 A1 2.04387 0.00006 -0.00044 0.00016 -0.00030 2.04357 A2 2.11805 0.00018 0.00113 0.00079 0.00192 2.11998 A3 2.12123 -0.00024 -0.00070 -0.00089 -0.00159 2.11964 A4 2.14411 -0.00002 0.00037 0.00025 0.00060 2.14470 A5 2.06908 0.00010 0.00032 0.00041 0.00072 2.06980 A6 2.06953 -0.00008 -0.00075 -0.00039 -0.00115 2.06838 A7 2.04665 -0.00040 -0.00004 -0.00089 -0.00091 2.04574 A8 2.12005 -0.00006 -0.00133 -0.00051 -0.00185 2.11821 A9 2.11648 0.00046 0.00138 0.00139 0.00276 2.11924 A10 2.14175 0.00040 0.00014 0.00130 0.00133 2.14308 A11 2.06950 -0.00010 0.00040 -0.00005 0.00023 2.06974 A12 2.07190 -0.00030 -0.00019 -0.00124 -0.00156 2.07034 A13 2.04557 -0.00016 -0.00042 -0.00075 -0.00118 2.04439 A14 2.12393 -0.00046 -0.00066 -0.00212 -0.00277 2.12116 A15 2.11365 0.00062 0.00107 0.00287 0.00395 2.11760 A16 2.14407 0.00013 0.00047 0.00024 0.00064 2.14471 A17 2.07206 -0.00026 -0.00017 -0.00122 -0.00142 2.07064 A18 2.06688 0.00014 -0.00010 0.00107 0.00093 2.06781 D1 0.00028 -0.00022 0.00168 -0.00641 -0.00472 -0.00444 D2 -3.10789 -0.00054 0.00452 -0.01579 -0.01127 -3.11915 D3 3.13307 0.00019 -0.00106 0.00222 0.00117 3.13425 D4 0.02491 -0.00013 0.00178 -0.00716 -0.00537 0.01954 D5 -0.01232 0.00031 0.00441 0.00843 0.01285 0.00052 D6 3.10884 0.00054 0.01212 0.01318 0.02530 3.13415 D7 3.13808 -0.00010 0.00716 -0.00023 0.00694 -3.13817 D8 -0.02394 0.00012 0.01487 0.00452 0.01939 -0.00455 D9 0.01977 -0.00016 -0.00131 -0.00381 -0.00512 0.01465 D10 -3.11967 -0.00011 -0.00343 -0.00352 -0.00694 -3.12661 D11 3.12793 0.00016 -0.00413 0.00558 0.00146 3.12939 D12 -0.01151 0.00021 -0.00625 0.00587 -0.00037 -0.01188 D13 -0.02949 0.00045 -0.00520 0.01287 0.00767 -0.02182 D14 3.10354 0.00053 0.00875 0.01531 0.02407 3.12761 D15 3.10996 0.00041 -0.00310 0.01258 0.00949 3.11944 D16 -0.04020 0.00048 0.01085 0.01502 0.02589 -0.01432 D17 0.01841 -0.00036 0.01081 -0.01100 -0.00020 0.01821 D18 -3.13212 -0.00008 0.00994 -0.01013 -0.00019 -3.13231 D19 -3.11461 -0.00043 -0.00317 -0.01345 -0.01661 -3.13122 D20 0.01805 -0.00016 -0.00404 -0.01257 -0.01661 0.00144 D21 0.00338 -0.00004 -0.01041 -0.00009 -0.01049 -0.00711 D22 -3.11785 -0.00026 -0.01810 -0.00480 -0.02290 -3.14075 D23 -3.12934 -0.00031 -0.00953 -0.00093 -0.01046 -3.13979 D24 0.03262 -0.00053 -0.01722 -0.00564 -0.02287 0.00976 Item Value Threshold Converged? Maximum Force 0.001261 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.032718 0.001800 NO RMS Displacement 0.008931 0.001200 NO Predicted change in Energy=-5.247897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.390949 0.352576 -0.216385 2 7 0 0.527406 1.175088 0.570743 3 5 0 -0.849090 0.858713 0.801739 4 7 0 -1.348529 -0.347913 0.221530 5 5 0 -0.541470 -1.212308 -0.584180 6 7 0 0.824803 -0.834897 -0.779546 7 1 0 2.535958 0.645186 -0.399169 8 1 0 0.898091 2.028622 0.962708 9 1 0 -1.551584 1.574804 1.452921 10 1 0 -2.313683 -0.597552 0.381589 11 1 0 -0.985331 -2.212353 -1.066601 12 1 0 1.412482 -1.429969 -1.345351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.428916 0.000000 3 B 2.512076 1.431151 0.000000 4 N 2.861328 2.441437 1.428995 0.000000 5 B 2.513638 2.859370 2.510882 1.430976 0.000000 6 N 1.431001 2.439624 2.858443 2.441860 1.430841 7 H 1.195858 2.292554 3.598100 4.057186 3.599316 8 H 2.107676 1.009735 2.108848 3.353292 3.868956 9 H 3.597072 2.293515 1.195961 2.292246 3.596957 10 H 3.870997 3.354075 2.107668 1.009683 2.109828 11 H 3.598393 4.055123 3.597318 2.295067 1.195756 12 H 2.110093 3.352774 3.868173 3.353974 2.108242 6 7 8 9 10 6 N 0.000000 7 H 2.294207 0.000000 8 H 3.352695 2.539924 0.000000 9 H 4.054354 4.582841 2.539128 0.000000 10 H 3.354797 5.066853 4.189270 2.539227 0.000000 11 H 2.292677 4.583718 5.064705 4.583796 2.543493 12 H 1.009758 2.542386 4.189700 5.064057 4.190411 11 12 11 H 0.000000 12 H 2.537584 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2748595 5.2657822 2.6352090 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7731154951 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27462322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684568549 A.U. after 9 cycles Convg = 0.7769D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000735024 -0.000588603 -0.000712112 2 7 -0.000998854 0.001041747 -0.000152558 3 5 0.000281861 0.000982094 0.000979019 4 7 -0.000153372 -0.000725269 -0.000841179 5 5 0.000500684 -0.000746087 0.000806995 6 7 -0.000332216 0.000129347 -0.000314902 7 1 -0.000300315 -0.000119405 0.000048014 8 1 0.000104321 -0.000253683 0.000357689 9 1 0.000259809 -0.000298481 -0.000024007 10 1 -0.000087415 0.000152794 -0.000323375 11 1 -0.000099307 0.000389468 0.000011673 12 1 0.000089780 0.000036078 0.000164742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041747 RMS 0.000506767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001013899 RMS 0.000255566 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= -6.69D-05 DEPred=-5.25D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 6.90D-02 DXNew= 4.0903D+00 2.0714D-01 Trust test= 1.27D+00 RLast= 6.90D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01231 0.01415 0.01881 0.02122 0.02434 Eigenvalues --- 0.02618 0.03320 0.05525 0.06142 0.15775 Eigenvalues --- 0.15968 0.15994 0.16042 0.16069 0.16209 Eigenvalues --- 0.16294 0.16702 0.20218 0.21790 0.22103 Eigenvalues --- 0.22800 0.31847 0.32035 0.33530 0.37821 Eigenvalues --- 0.40586 0.40651 0.40870 0.66512 0.67028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-9.09293305D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65308 -0.58877 -0.39501 0.33069 Iteration 1 RMS(Cart)= 0.00652915 RMS(Int)= 0.00007033 Iteration 2 RMS(Cart)= 0.00003300 RMS(Int)= 0.00006426 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006426 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70026 0.00101 0.00213 0.00040 0.00253 2.70279 R2 2.70420 -0.00010 -0.00055 -0.00004 -0.00057 2.70363 R3 2.25984 -0.00032 -0.00035 -0.00166 -0.00201 2.25783 R4 2.70448 -0.00027 -0.00152 0.00060 -0.00095 2.70354 R5 1.90812 -0.00004 -0.00020 0.00014 -0.00006 1.90806 R6 2.70041 0.00098 0.00198 0.00047 0.00242 2.70283 R7 2.26004 -0.00034 -0.00041 -0.00180 -0.00221 2.25783 R8 2.70415 -0.00014 -0.00048 -0.00010 -0.00057 2.70358 R9 1.90803 -0.00001 -0.00006 0.00013 0.00007 1.90809 R10 2.70390 -0.00025 -0.00122 0.00063 -0.00056 2.70333 R11 2.25965 -0.00029 -0.00207 0.00096 -0.00111 2.25854 R12 1.90817 -0.00006 -0.00032 0.00018 -0.00014 1.90803 A1 2.04357 0.00012 0.00059 0.00007 0.00071 2.04427 A2 2.11998 -0.00002 0.00082 -0.00061 0.00019 2.12016 A3 2.11964 -0.00010 -0.00140 0.00054 -0.00089 2.11875 A4 2.14470 -0.00013 0.00005 -0.00018 -0.00016 2.14454 A5 2.06980 0.00007 0.00046 -0.00027 0.00016 2.06996 A6 2.06838 0.00007 -0.00031 0.00060 0.00026 2.06864 A7 2.04574 -0.00025 -0.00165 0.00027 -0.00141 2.04433 A8 2.11821 0.00011 -0.00055 0.00078 0.00026 2.11846 A9 2.11924 0.00014 0.00218 -0.00105 0.00115 2.12040 A10 2.14308 0.00018 0.00164 -0.00039 0.00151 2.14459 A11 2.06974 -0.00005 -0.00051 0.00008 -0.00018 2.06956 A12 2.07034 -0.00013 -0.00187 0.00031 -0.00132 2.06902 A13 2.04439 0.00006 -0.00071 0.00036 -0.00029 2.04411 A14 2.12116 -0.00022 -0.00236 0.00006 -0.00234 2.11883 A15 2.11760 0.00017 0.00308 -0.00040 0.00265 2.12025 A16 2.14471 0.00002 -0.00024 -0.00010 -0.00019 2.14452 A17 2.07064 -0.00012 -0.00123 -0.00015 -0.00136 2.06928 A18 2.06781 0.00010 0.00130 0.00026 0.00157 2.06938 D1 -0.00444 -0.00005 -0.00449 0.00373 -0.00076 -0.00520 D2 -3.11915 -0.00029 -0.01484 -0.00303 -0.01788 -3.13703 D3 3.13425 0.00008 -0.00081 0.00364 0.00283 3.13708 D4 0.01954 -0.00017 -0.01116 -0.00311 -0.01428 0.00526 D5 0.00052 0.00003 0.00527 -0.00203 0.00323 0.00375 D6 3.13415 0.00010 0.00772 -0.00040 0.00730 3.14144 D7 -3.13817 -0.00010 0.00158 -0.00194 -0.00036 -3.13853 D8 -0.00455 -0.00002 0.00403 -0.00031 0.00370 -0.00084 D9 0.01465 -0.00012 -0.00542 -0.00357 -0.00898 0.00568 D10 -3.12661 -0.00008 -0.00481 -0.00479 -0.00959 -3.13620 D11 3.12939 0.00012 0.00496 0.00317 0.00812 3.13751 D12 -0.01188 0.00017 0.00557 0.00195 0.00751 -0.00436 D13 -0.02182 0.00032 0.01537 0.00169 0.01708 -0.00474 D14 3.12761 0.00023 0.01402 0.00022 0.01425 -3.14133 D15 3.11944 0.00027 0.01478 0.00291 0.01769 3.13713 D16 -0.01432 0.00019 0.01343 0.00144 0.01486 0.00054 D17 0.01821 -0.00033 -0.01469 -0.00013 -0.01480 0.00341 D18 -3.13231 -0.00002 -0.01198 0.00299 -0.00900 -3.14132 D19 -3.13122 -0.00025 -0.01332 0.00134 -0.01197 3.14000 D20 0.00144 0.00006 -0.01062 0.00446 -0.00617 -0.00472 D21 -0.00711 0.00015 0.00391 0.00030 0.00422 -0.00289 D22 -3.14075 0.00008 0.00150 -0.00132 0.00016 -3.14058 D23 -3.13979 -0.00015 0.00125 -0.00281 -0.00156 -3.14135 D24 0.00976 -0.00023 -0.00115 -0.00444 -0.00561 0.00414 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.024023 0.001800 NO RMS Displacement 0.006528 0.001200 NO Predicted change in Energy=-1.821648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.389250 0.354888 -0.221135 2 7 0 0.525563 1.178147 0.567479 3 5 0 -0.849021 0.859267 0.803262 4 7 0 -1.349017 -0.345524 0.216603 5 5 0 -0.540023 -1.214506 -0.581661 6 7 0 0.825195 -0.835584 -0.779278 7 1 0 2.532823 0.647621 -0.405736 8 1 0 0.899597 2.025803 0.968822 9 1 0 -1.548217 1.569426 1.462296 10 1 0 -2.316384 -0.591592 0.368877 11 1 0 -0.985454 -2.215274 -1.059662 12 1 0 1.415689 -1.432674 -1.339868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.430253 0.000000 3 B 2.512697 1.430650 0.000000 4 N 2.860122 2.441052 1.430275 0.000000 5 B 2.512980 2.860207 2.512773 1.430674 0.000000 6 N 1.430701 2.441034 2.860062 2.441134 1.430543 7 H 1.194793 2.292968 3.597686 4.054914 3.597339 8 H 2.108961 1.009702 2.108526 3.353400 3.869897 9 H 3.596909 2.292239 1.194791 2.293134 3.597845 10 H 3.869839 3.353815 2.108752 1.009720 2.108791 11 H 3.598343 4.055375 3.597486 2.292814 1.195169 12 H 2.108943 3.353608 3.869744 3.353819 2.108859 6 7 8 9 10 6 N 0.000000 7 H 2.292472 0.000000 8 H 3.353942 2.540910 0.000000 9 H 4.054850 4.581938 2.538423 0.000000 10 H 3.353700 5.064630 4.189656 2.540796 0.000000 11 H 2.293601 4.582800 5.065066 4.582677 2.539378 12 H 1.009683 2.539334 4.190163 5.064530 4.189940 11 12 11 H 0.000000 12 H 2.540957 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2697213 5.2692217 2.6347389 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7618401637 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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. Symmetry not 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=27462322. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684595698 A.U. after 9 cycles Convg = 0.5787D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000006038 -0.000274959 0.000034211 2 7 -0.000173581 0.000297781 -0.000181917 3 5 0.000261521 0.000010588 0.000096286 4 7 -0.000195264 -0.000066673 -0.000261919 5 5 0.000061169 -0.000126593 0.000358485 6 7 -0.000094365 0.000073565 -0.000160360 7 1 0.000147379 0.000083313 -0.000001184 8 1 0.000068131 -0.000070950 0.000065926 9 1 -0.000152052 0.000036567 0.000096881 10 1 0.000022143 -0.000002864 0.000042120 11 1 0.000030731 0.000060781 -0.000110186 12 1 0.000018151 -0.000020554 0.000021658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358485 RMS 0.000139719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000174548 RMS 0.000061417 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -2.71D-05 DEPred=-1.82D-05 R= 1.49D+00 SS= 1.41D+00 RLast= 5.02D-02 DXNew= 4.0903D+00 1.5049D-01 Trust test= 1.49D+00 RLast= 5.02D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01224 0.01258 0.01824 0.02019 0.02415 Eigenvalues --- 0.02608 0.03243 0.05062 0.06132 0.15883 Eigenvalues --- 0.15979 0.15995 0.16034 0.16183 0.16236 Eigenvalues --- 0.16380 0.17095 0.20775 0.21939 0.22191 Eigenvalues --- 0.22774 0.31847 0.31996 0.33643 0.38002 Eigenvalues --- 0.40589 0.40651 0.40895 0.63918 0.67026 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.07024491D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18251 -0.20885 -0.01079 0.06399 -0.02686 Iteration 1 RMS(Cart)= 0.00094450 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70279 0.00015 0.00037 0.00009 0.00047 2.70326 R2 2.70363 0.00000 -0.00005 -0.00007 -0.00012 2.70351 R3 2.25783 0.00016 -0.00019 0.00106 0.00087 2.25870 R4 2.70354 0.00004 -0.00001 -0.00006 -0.00007 2.70347 R5 1.90806 -0.00001 0.00001 -0.00005 -0.00004 1.90802 R6 2.70283 0.00017 0.00037 0.00012 0.00049 2.70332 R7 2.25783 0.00016 -0.00023 0.00111 0.00088 2.25871 R8 2.70358 -0.00001 -0.00005 -0.00010 -0.00016 2.70342 R9 1.90809 -0.00001 0.00003 -0.00009 -0.00006 1.90803 R10 2.70333 -0.00001 0.00007 -0.00020 -0.00013 2.70320 R11 2.25854 -0.00002 0.00026 -0.00063 -0.00037 2.25817 R12 1.90803 0.00001 0.00000 -0.00002 -0.00001 1.90801 A1 2.04427 0.00000 0.00010 -0.00009 0.00002 2.04429 A2 2.12016 -0.00005 -0.00008 -0.00023 -0.00031 2.11986 A3 2.11875 0.00006 -0.00003 0.00032 0.00029 2.11904 A4 2.14454 -0.00003 -0.00005 0.00002 -0.00004 2.14450 A5 2.06996 -0.00003 -0.00002 -0.00023 -0.00026 2.06970 A6 2.06864 0.00006 0.00011 0.00025 0.00034 2.06898 A7 2.04433 0.00000 -0.00014 0.00003 -0.00010 2.04422 A8 2.11846 0.00009 0.00015 0.00041 0.00056 2.11902 A9 2.12040 -0.00009 -0.00002 -0.00044 -0.00045 2.11994 A10 2.14459 -0.00004 0.00016 -0.00013 0.00000 2.14460 A11 2.06956 0.00000 -0.00001 -0.00005 -0.00007 2.06949 A12 2.06902 0.00004 -0.00011 0.00018 0.00007 2.06909 A13 2.04411 0.00005 0.00001 0.00012 0.00011 2.04422 A14 2.11883 0.00004 -0.00025 0.00035 0.00011 2.11893 A15 2.12025 -0.00009 0.00024 -0.00046 -0.00022 2.12003 A16 2.14452 0.00002 -0.00004 0.00007 0.00002 2.14454 A17 2.06928 -0.00001 -0.00017 0.00002 -0.00014 2.06914 A18 2.06938 -0.00001 0.00021 -0.00009 0.00012 2.06950 D1 -0.00520 0.00005 -0.00004 0.00267 0.00264 -0.00257 D2 -3.13703 -0.00004 -0.00269 -0.00072 -0.00341 -3.14044 D3 3.13708 0.00003 0.00072 0.00172 0.00244 3.13952 D4 0.00526 -0.00006 -0.00194 -0.00167 -0.00361 0.00165 D5 0.00375 -0.00005 0.00014 -0.00131 -0.00117 0.00258 D6 3.14144 -0.00001 0.00039 -0.00035 0.00005 3.14149 D7 -3.13853 -0.00003 -0.00061 -0.00036 -0.00097 -3.13951 D8 -0.00084 0.00001 -0.00036 0.00060 0.00024 -0.00060 D9 0.00568 -0.00006 -0.00120 -0.00273 -0.00393 0.00175 D10 -3.13620 -0.00005 -0.00124 -0.00199 -0.00323 -3.13943 D11 3.13751 0.00003 0.00145 0.00066 0.00211 3.13962 D12 -0.00436 0.00005 0.00141 0.00140 0.00281 -0.00156 D13 -0.00474 0.00006 0.00244 0.00143 0.00387 -0.00086 D14 -3.14133 0.00001 0.00135 0.00020 0.00155 -3.13978 D15 3.13713 0.00005 0.00248 0.00069 0.00318 3.14031 D16 0.00054 0.00000 0.00139 -0.00054 0.00085 0.00139 D17 0.00341 -0.00006 -0.00234 -0.00019 -0.00253 0.00088 D18 -3.14132 0.00003 -0.00145 0.00117 -0.00028 3.14159 D19 3.14000 -0.00001 -0.00125 0.00105 -0.00020 3.13980 D20 -0.00472 0.00008 -0.00035 0.00240 0.00205 -0.00268 D21 -0.00289 0.00006 0.00100 0.00012 0.00112 -0.00177 D22 -3.14058 0.00002 0.00075 -0.00084 -0.00010 -3.14068 D23 -3.14135 -0.00003 0.00010 -0.00123 -0.00113 3.14070 D24 0.00414 -0.00007 -0.00015 -0.00220 -0.00235 0.00179 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.003645 0.001800 NO RMS Displacement 0.000944 0.001200 YES Predicted change in Energy=-1.357164D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.389119 0.354974 -0.221704 2 7 0 0.525000 1.179281 0.565792 3 5 0 -0.848983 0.859362 0.803445 4 7 0 -1.349297 -0.345119 0.215789 5 5 0 -0.539911 -1.214799 -0.581168 6 7 0 0.825119 -0.835721 -0.779264 7 1 0 2.533252 0.647716 -0.405788 8 1 0 0.900053 2.025540 0.969073 9 1 0 -1.548406 1.568459 1.464225 10 1 0 -2.316598 -0.591230 0.368201 11 1 0 -0.985290 -2.215104 -1.059694 12 1 0 1.415941 -1.433361 -1.338907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.430501 0.000000 3 B 2.512854 1.430613 0.000000 4 N 2.860149 2.441164 1.430534 0.000000 5 B 2.512878 2.860274 2.512931 1.430590 0.000000 6 N 1.430637 2.441204 2.860225 2.441087 1.430472 7 H 1.195252 2.293383 3.598132 4.055400 3.597785 8 H 2.109010 1.009681 2.108680 3.353660 3.869953 9 H 3.597771 2.292957 1.195258 2.293473 3.598224 10 H 3.869835 3.353867 2.108921 1.009688 2.108733 11 H 3.597964 4.055246 3.597527 2.292641 1.194972 12 H 2.108792 3.353737 3.869901 3.353788 2.108861 6 7 8 9 10 6 N 0.000000 7 H 2.292987 0.000000 8 H 3.353969 2.540862 0.000000 9 H 4.055483 4.583083 2.539498 0.000000 10 H 3.353630 5.065086 4.189913 2.540795 0.000000 11 H 2.293233 4.582954 5.064925 4.582861 2.539337 12 H 1.009676 2.539681 4.190096 5.065158 4.189899 11 12 11 H 0.000000 12 H 2.540667 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2692726 5.2688958 2.6345428 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7543655161 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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=27462322. SCF Done: E(RB3LYP) = -242.684597461 A.U. after 7 cycles Convg = 0.7742D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000085831 -0.000082741 0.000049161 2 7 -0.000036111 0.000084084 -0.000072333 3 5 0.000035230 0.000046438 0.000021634 4 7 -0.000089673 0.000025511 -0.000075346 5 5 -0.000016033 0.000020997 0.000161010 6 7 0.000021449 0.000069620 -0.000087580 7 1 -0.000056330 0.000013798 0.000024014 8 1 0.000034453 -0.000011535 0.000019766 9 1 0.000006889 -0.000065309 -0.000025572 10 1 0.000002624 -0.000019077 0.000061387 11 1 0.000003331 -0.000053711 -0.000081750 12 1 0.000008341 -0.000028075 0.000005609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161010 RMS 0.000056099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076457 RMS 0.000028995 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -1.76D-06 DEPred=-1.36D-06 R= 1.30D+00 SS= 1.41D+00 RLast= 1.13D-02 DXNew= 4.0903D+00 3.3990D-02 Trust test= 1.30D+00 RLast= 1.13D-02 DXMaxT set to 2.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01108 0.01230 0.01590 0.01910 0.02288 Eigenvalues --- 0.02605 0.03356 0.04990 0.06067 0.15526 Eigenvalues --- 0.15953 0.15982 0.16030 0.16093 0.16187 Eigenvalues --- 0.16246 0.18814 0.21266 0.22026 0.22223 Eigenvalues --- 0.22825 0.31847 0.32025 0.33641 0.38408 Eigenvalues --- 0.40586 0.40666 0.41020 0.64208 0.67023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.52895676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29583 -0.26644 -0.08220 0.06095 -0.00814 Iteration 1 RMS(Cart)= 0.00061218 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70326 0.00001 0.00017 -0.00001 0.00017 2.70342 R2 2.70351 0.00000 -0.00007 -0.00002 -0.00009 2.70342 R3 2.25870 -0.00005 0.00008 -0.00041 -0.00032 2.25838 R4 2.70347 0.00002 -0.00005 -0.00003 -0.00009 2.70338 R5 1.90802 0.00001 -0.00001 0.00003 0.00001 1.90803 R6 2.70332 0.00002 0.00019 0.00001 0.00020 2.70351 R7 2.25871 -0.00006 0.00008 -0.00041 -0.00033 2.25838 R8 2.70342 0.00001 -0.00010 0.00007 -0.00003 2.70339 R9 1.90803 0.00001 -0.00002 0.00002 0.00000 1.90804 R10 2.70320 0.00005 -0.00008 0.00017 0.00009 2.70329 R11 2.25817 0.00008 -0.00033 0.00074 0.00041 2.25858 R12 1.90801 0.00002 -0.00001 0.00003 0.00002 1.90803 A1 2.04429 0.00000 0.00003 -0.00001 0.00002 2.04431 A2 2.11986 -0.00004 -0.00016 -0.00016 -0.00032 2.11954 A3 2.11904 0.00003 0.00013 0.00017 0.00030 2.11934 A4 2.14450 -0.00001 -0.00004 -0.00003 -0.00007 2.14443 A5 2.06970 -0.00002 -0.00010 -0.00008 -0.00019 2.06951 A6 2.06898 0.00003 0.00015 0.00012 0.00027 2.06925 A7 2.04422 0.00004 -0.00003 0.00015 0.00012 2.04435 A8 2.11902 0.00003 0.00024 0.00010 0.00034 2.11936 A9 2.11994 -0.00006 -0.00022 -0.00024 -0.00046 2.11948 A10 2.14460 -0.00004 -0.00002 -0.00013 -0.00015 2.14445 A11 2.06949 0.00000 -0.00003 -0.00004 -0.00007 2.06942 A12 2.06909 0.00004 0.00006 0.00017 0.00022 2.06932 A13 2.04422 0.00002 0.00008 0.00000 0.00008 2.04430 A14 2.11893 0.00005 0.00009 0.00023 0.00033 2.11926 A15 2.12003 -0.00006 -0.00017 -0.00024 -0.00041 2.11963 A16 2.14454 0.00000 -0.00002 0.00002 0.00000 2.14454 A17 2.06914 0.00001 -0.00001 0.00007 0.00006 2.06920 A18 2.06950 -0.00001 0.00003 -0.00009 -0.00006 2.06945 D1 -0.00257 0.00003 0.00104 0.00096 0.00200 -0.00057 D2 -3.14044 0.00000 -0.00085 -0.00060 -0.00146 3.14129 D3 3.13952 0.00001 0.00072 0.00106 0.00177 3.14129 D4 0.00165 -0.00002 -0.00118 -0.00050 -0.00168 -0.00003 D5 0.00258 -0.00004 -0.00084 -0.00054 -0.00138 0.00120 D6 3.14149 -0.00001 -0.00086 0.00025 -0.00061 3.14088 D7 -3.13951 -0.00002 -0.00051 -0.00064 -0.00116 -3.14066 D8 -0.00060 0.00001 -0.00053 0.00015 -0.00038 -0.00098 D9 0.00175 -0.00001 -0.00119 -0.00070 -0.00189 -0.00015 D10 -3.13943 -0.00003 -0.00095 -0.00140 -0.00235 3.14140 D11 3.13962 0.00002 0.00070 0.00086 0.00156 3.14118 D12 -0.00156 0.00001 0.00094 0.00016 0.00110 -0.00045 D13 -0.00086 0.00000 0.00115 0.00001 0.00116 0.00030 D14 -3.13978 -0.00003 -0.00020 -0.00067 -0.00087 -3.14065 D15 3.14031 0.00002 0.00091 0.00071 0.00162 -3.14125 D16 0.00139 -0.00001 -0.00044 0.00003 -0.00041 0.00098 D17 0.00088 -0.00001 -0.00096 0.00037 -0.00060 0.00028 D18 3.14159 0.00001 -0.00014 0.00068 0.00055 -3.14105 D19 3.13980 0.00002 0.00039 0.00104 0.00143 3.14123 D20 -0.00268 0.00004 0.00121 0.00136 0.00257 -0.00010 D21 -0.00177 0.00002 0.00080 -0.00009 0.00071 -0.00106 D22 -3.14068 0.00000 0.00082 -0.00088 -0.00006 -3.14074 D23 3.14070 0.00000 -0.00002 -0.00041 -0.00043 3.14027 D24 0.00179 -0.00003 -0.00001 -0.00120 -0.00120 0.00059 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002114 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-3.908688D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.389144 0.354933 -0.221756 2 7 0 0.524689 1.180058 0.564673 3 5 0 -0.849007 0.859679 0.803083 4 7 0 -1.349513 -0.344862 0.215462 5 5 0 -0.539969 -1.214777 -0.581049 6 7 0 0.825061 -0.835636 -0.779379 7 1 0 2.533336 0.647375 -0.404845 8 1 0 0.900339 2.025578 0.968963 9 1 0 -1.548323 1.567810 1.464697 10 1 0 -2.316472 -0.591533 0.369146 11 1 0 -0.985200 -2.215063 -1.060295 12 1 0 1.415914 -1.433565 -1.338702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.430589 0.000000 3 B 2.512844 1.430568 0.000000 4 N 2.860265 2.441304 1.430637 0.000000 5 B 2.512879 2.860317 2.512905 1.430575 0.000000 6 N 1.430590 2.441254 2.860206 2.441176 1.430521 7 H 1.195081 2.293116 3.597834 4.055346 3.597758 8 H 2.108980 1.009687 2.108803 3.353891 3.870004 9 H 3.597764 2.292983 1.195084 2.293126 3.597867 10 H 3.869956 3.353947 2.108974 1.009690 2.108855 11 H 3.597991 4.055507 3.597883 2.293018 1.195190 12 H 2.108794 3.353825 3.869894 3.353847 2.108882 6 7 8 9 10 6 N 0.000000 7 H 2.292989 0.000000 8 H 3.353940 2.540369 0.000000 9 H 4.055290 4.582830 2.539931 0.000000 10 H 3.353793 5.065037 4.190099 2.540285 0.000000 11 H 2.293203 4.582932 5.065194 4.582883 2.539968 12 H 1.009688 2.539888 4.190085 5.064977 4.190044 11 12 11 H 0.000000 12 H 2.540393 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2691277 5.2687232 2.6344629 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7517105738 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 50 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. 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=27462322. SCF Done: E(RB3LYP) = -242.684597889 A.U. after 7 cycles Convg = 0.4198D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000018414 -0.000013240 0.000054585 2 7 0.000024676 -0.000009136 -0.000018256 3 5 0.000010047 -0.000046729 -0.000016976 4 7 -0.000007605 0.000018438 -0.000009987 5 5 -0.000056132 -0.000009440 -0.000000633 6 7 0.000017545 0.000041432 -0.000051391 7 1 0.000021622 0.000013649 -0.000003588 8 1 0.000002397 0.000006904 -0.000007897 9 1 -0.000022238 0.000015626 0.000006170 10 1 0.000000376 -0.000006638 0.000024480 11 1 0.000025477 0.000010704 0.000010203 12 1 0.000002250 -0.000021570 0.000013290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056132 RMS 0.000023102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000033730 RMS 0.000012335 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -4.27D-07 DEPred=-3.91D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.82D-03 DXMaxT set to 2.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01091 0.01269 0.01374 0.01869 0.02278 Eigenvalues --- 0.02626 0.03275 0.05198 0.05925 0.14679 Eigenvalues --- 0.15960 0.15986 0.16043 0.16097 0.16200 Eigenvalues --- 0.16256 0.19961 0.21469 0.22077 0.22280 Eigenvalues --- 0.22987 0.31880 0.32051 0.33679 0.38187 Eigenvalues --- 0.40583 0.40666 0.40927 0.64283 0.67014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.29502978D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06888 0.02680 -0.13683 0.04182 -0.00068 Iteration 1 RMS(Cart)= 0.00022974 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.70342 -0.00003 -0.00005 -0.00001 -0.00005 2.70337 R2 2.70342 0.00000 0.00001 0.00001 0.00002 2.70344 R3 2.25838 0.00002 0.00014 -0.00003 0.00011 2.25849 R4 2.70338 0.00002 0.00003 0.00003 0.00006 2.70344 R5 1.90803 0.00000 0.00000 0.00001 0.00001 1.90804 R6 2.70351 -0.00002 -0.00004 0.00000 -0.00004 2.70347 R7 2.25838 0.00003 0.00015 -0.00004 0.00012 2.25850 R8 2.70339 0.00000 0.00001 -0.00002 -0.00001 2.70339 R9 1.90804 0.00000 -0.00001 0.00002 0.00001 1.90805 R10 2.70329 0.00003 0.00002 0.00008 0.00010 2.70339 R11 2.25858 -0.00002 0.00004 -0.00015 -0.00011 2.25847 R12 1.90803 0.00001 0.00001 0.00001 0.00002 1.90805 A1 2.04431 -0.00001 -0.00003 -0.00001 -0.00004 2.04427 A2 2.11954 0.00000 -0.00006 0.00000 -0.00006 2.11948 A3 2.11934 0.00001 0.00008 0.00001 0.00010 2.11944 A4 2.14443 0.00000 0.00000 0.00000 0.00000 2.14443 A5 2.06951 -0.00001 -0.00004 0.00000 -0.00004 2.06947 A6 2.06925 0.00000 0.00004 0.00000 0.00004 2.06929 A7 2.04435 0.00001 0.00006 0.00003 0.00009 2.04443 A8 2.11936 0.00000 0.00006 -0.00003 0.00004 2.11940 A9 2.11948 -0.00001 -0.00012 -0.00001 -0.00013 2.11936 A10 2.14445 -0.00001 -0.00007 -0.00002 -0.00009 2.14435 A11 2.06942 0.00000 0.00000 -0.00002 -0.00003 2.06939 A12 2.06932 0.00001 0.00008 0.00005 0.00012 2.06944 A13 2.04430 0.00000 0.00003 0.00001 0.00004 2.04434 A14 2.11926 0.00002 0.00013 0.00003 0.00016 2.11942 A15 2.11963 -0.00002 -0.00016 -0.00004 -0.00019 2.11943 A16 2.14454 0.00000 0.00001 0.00000 0.00001 2.14455 A17 2.06920 0.00001 0.00005 0.00004 0.00008 2.06928 A18 2.06945 -0.00001 -0.00006 -0.00004 -0.00009 2.06935 D1 -0.00057 0.00001 0.00042 0.00014 0.00056 -0.00001 D2 3.14129 0.00001 0.00030 0.00004 0.00034 -3.14156 D3 3.14129 0.00000 0.00024 0.00004 0.00028 3.14157 D4 -0.00003 0.00000 0.00012 -0.00006 0.00006 0.00003 D5 0.00120 -0.00001 -0.00033 -0.00010 -0.00043 0.00077 D6 3.14088 0.00000 -0.00032 0.00026 -0.00006 3.14082 D7 -3.14066 0.00000 -0.00015 0.00000 -0.00015 -3.14081 D8 -0.00098 0.00001 -0.00014 0.00036 0.00022 -0.00076 D9 -0.00015 0.00000 -0.00014 -0.00015 -0.00030 -0.00044 D10 3.14140 0.00000 -0.00008 -0.00010 -0.00019 3.14122 D11 3.14118 0.00000 -0.00002 -0.00006 -0.00008 3.14110 D12 -0.00045 0.00000 0.00004 -0.00001 0.00003 -0.00043 D13 0.00030 -0.00001 -0.00025 0.00013 -0.00011 0.00019 D14 -3.14065 -0.00001 -0.00048 -0.00008 -0.00056 -3.14121 D15 -3.14125 -0.00001 -0.00031 0.00008 -0.00022 -3.14148 D16 0.00098 -0.00001 -0.00054 -0.00013 -0.00067 0.00032 D17 0.00028 0.00000 0.00033 -0.00010 0.00023 0.00051 D18 -3.14105 -0.00001 0.00038 -0.00025 0.00013 -3.14092 D19 3.14123 0.00001 0.00056 0.00011 0.00067 -3.14128 D20 -0.00010 0.00000 0.00062 -0.00004 0.00058 0.00048 D21 -0.00106 0.00001 -0.00002 0.00008 0.00006 -0.00101 D22 -3.14074 -0.00001 -0.00004 -0.00028 -0.00032 -3.14106 D23 3.14027 0.00002 -0.00008 0.00023 0.00015 3.14042 D24 0.00059 0.00000 -0.00009 -0.00013 -0.00022 0.00037 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001026 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-4.304818D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4306 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4306 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1951 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4306 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0097 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4306 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1951 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4306 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0097 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4305 -DE/DX = 0.0 ! ! R11 R(5,11) 1.1952 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0097 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1303 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.4406 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4291 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.8668 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.5741 -DE/DX = 0.0 ! ! A6 A(3,2,8) 118.5591 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1324 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.4302 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4374 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.8678 -DE/DX = 0.0 ! ! A11 A(3,4,10) 118.5691 -DE/DX = 0.0 ! ! A12 A(5,4,10) 118.5631 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.1297 -DE/DX = 0.0 ! ! A14 A(4,5,11) 121.4246 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.4456 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.873 -DE/DX = 0.0 ! ! A17 A(1,6,12) 118.5562 -DE/DX = 0.0 ! ! A18 A(5,6,12) 118.5706 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0326 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0174 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9829 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0019 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0688 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.9592 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9466 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.0563 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0085 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9892 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9763 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0261 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0171 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -179.9459 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) -179.9806 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) 0.0564 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0162 -DE/DX = 0.0 ! ! D18 D(3,4,5,11) -179.9689 -DE/DX = 0.0 ! ! D19 D(10,4,5,6) -180.0209 -DE/DX = 0.0 ! ! D20 D(10,4,5,11) -0.0059 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.061 -DE/DX = 0.0 ! ! D22 D(4,5,6,12) -179.9513 -DE/DX = 0.0 ! ! D23 D(11,5,6,1) 179.9241 -DE/DX = 0.0 ! ! D24 D(11,5,6,12) 0.0338 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.389144 0.354933 -0.221756 2 7 0 0.524689 1.180058 0.564673 3 5 0 -0.849007 0.859679 0.803083 4 7 0 -1.349513 -0.344862 0.215462 5 5 0 -0.539969 -1.214777 -0.581049 6 7 0 0.825061 -0.835636 -0.779379 7 1 0 2.533336 0.647375 -0.404845 8 1 0 0.900339 2.025578 0.968963 9 1 0 -1.548323 1.567810 1.464697 10 1 0 -2.316472 -0.591533 0.369146 11 1 0 -0.985200 -2.215063 -1.060295 12 1 0 1.415914 -1.433565 -1.338702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 N 1.430589 0.000000 3 B 2.512844 1.430568 0.000000 4 N 2.860265 2.441304 1.430637 0.000000 5 B 2.512879 2.860317 2.512905 1.430575 0.000000 6 N 1.430590 2.441254 2.860206 2.441176 1.430521 7 H 1.195081 2.293116 3.597834 4.055346 3.597758 8 H 2.108980 1.009687 2.108803 3.353891 3.870004 9 H 3.597764 2.292983 1.195084 2.293126 3.597867 10 H 3.869956 3.353947 2.108974 1.009690 2.108855 11 H 3.597991 4.055507 3.597883 2.293018 1.195190 12 H 2.108794 3.353825 3.869894 3.353847 2.108882 6 7 8 9 10 6 N 0.000000 7 H 2.292989 0.000000 8 H 3.353940 2.540369 0.000000 9 H 4.055290 4.582830 2.539931 0.000000 10 H 3.353793 5.065037 4.190099 2.540285 0.000000 11 H 2.293203 4.582932 5.065194 4.582883 2.539968 12 H 1.009688 2.539888 4.190085 5.064977 4.190044 11 12 11 H 0.000000 12 H 2.540393 0.000000 Symmetry turned off by external request. Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Rotational constants (GHZ): 5.2691277 5.2687232 2.6344629 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88857 -0.83517 -0.83516 -0.55138 Alpha occ. eigenvalues -- -0.52457 -0.52455 -0.43405 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31993 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27593 Alpha virt. eigenvalues -- 0.02422 0.02423 0.08951 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16898 0.19642 0.19643 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28697 0.34560 0.34561 Alpha virt. eigenvalues -- 0.42104 0.45504 0.45506 0.47908 0.47909 Alpha virt. eigenvalues -- 0.50091 0.55308 0.55309 0.63684 0.67019 Alpha virt. eigenvalues -- 0.76385 0.76391 0.79017 0.79018 0.83800 Alpha virt. eigenvalues -- 0.83801 0.87422 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88909 1.02088 1.07215 1.07216 1.09347 Alpha virt. eigenvalues -- 1.11086 1.12895 1.20964 1.20964 1.24714 Alpha virt. eigenvalues -- 1.24714 1.30851 1.30853 1.31026 1.42170 Alpha virt. eigenvalues -- 1.42173 1.49849 1.66277 1.74478 1.74482 Alpha virt. eigenvalues -- 1.80265 1.80272 1.84801 1.84804 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93282 1.98904 2.14874 2.14878 Alpha virt. eigenvalues -- 2.29927 2.32505 2.33076 2.33077 2.34717 Alpha virt. eigenvalues -- 2.34722 2.35664 2.37697 2.37700 2.44111 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49612 2.59838 2.59839 Alpha virt. eigenvalues -- 2.71125 2.71128 2.73531 2.90044 2.90046 Alpha virt. eigenvalues -- 2.90131 3.11335 3.14801 3.14809 3.15227 Alpha virt. eigenvalues -- 3.44214 3.44217 3.56577 3.62921 3.62926 Alpha virt. eigenvalues -- 4.02043 4.16626 4.16632 4.31308 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.477695 0.460208 -0.009033 -0.017056 -0.009064 0.460185 2 N 0.460208 6.334830 0.460205 -0.026602 -0.017059 -0.026594 3 B -0.009033 0.460205 3.477716 0.460188 -0.009043 -0.017062 4 N -0.017056 -0.026602 0.460188 6.334919 0.460206 -0.026615 5 B -0.009064 -0.017059 -0.009043 0.460206 3.477746 0.460209 6 N 0.460185 -0.026594 -0.017062 -0.026615 0.460209 6.334865 7 H 0.383127 -0.037321 0.002908 -0.000062 0.002910 -0.037336 8 H -0.030044 0.356219 -0.030050 0.002241 0.000834 0.002242 9 H 0.002909 -0.037340 0.383121 -0.037328 0.002909 -0.000062 10 H 0.000834 0.002241 -0.030041 0.356218 -0.030042 0.002242 11 H 0.002908 -0.000062 0.002910 -0.037334 0.383121 -0.037318 12 H -0.030042 0.002241 0.000834 0.002242 -0.030045 0.356213 7 8 9 10 11 12 1 B 0.383127 -0.030044 0.002909 0.000834 0.002908 -0.030042 2 N -0.037321 0.356219 -0.037340 0.002241 -0.000062 0.002241 3 B 0.002908 -0.030050 0.383121 -0.030041 0.002910 0.000834 4 N -0.000062 0.002241 -0.037328 0.356218 -0.037334 0.002242 5 B 0.002910 0.000834 0.002909 -0.030042 0.383121 -0.030045 6 N -0.037336 0.002242 -0.000062 0.002242 -0.037318 0.356213 7 H 0.779610 -0.003445 -0.000098 0.000008 -0.000098 -0.003446 8 H -0.003445 0.455252 -0.003446 -0.000107 0.000008 -0.000108 9 H -0.000098 -0.003446 0.779644 -0.003445 -0.000098 0.000008 10 H 0.000008 -0.000107 -0.003445 0.455242 -0.003445 -0.000108 11 H -0.000098 0.000008 -0.000098 -0.003445 0.779630 -0.003444 12 H -0.003446 -0.000108 0.000008 -0.000108 -0.003444 0.455250 Mulliken atomic charges: 1 1 B 0.307373 2 N -0.470966 3 B 0.307348 4 N -0.471017 5 B 0.307319 6 N -0.470968 7 H -0.086757 8 H 0.250405 9 H -0.086773 10 H 0.250405 11 H -0.086778 12 H 0.250406 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.220617 2 N -0.220561 3 B 0.220575 4 N -0.220612 5 B 0.220542 6 N -0.220561 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0016 Z= -0.0017 Tot= 0.0023 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4882 YY= -34.1717 ZZ= -35.6527 XY= 0.4739 XZ= -0.7647 YZ= 1.4925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9494 YY= 0.2659 ZZ= -1.2152 XY= 0.4739 XZ= -0.7647 YZ= 1.4925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.0207 YYY= 7.0053 ZZZ= -1.9698 XYY= 7.8514 XXY= -5.9687 XXZ= 0.1068 XZZ= 4.1608 YZZ= -1.0114 YYZ= 1.8318 XYZ= 6.7674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -287.5541 YYYY= -240.5107 ZZZZ= -130.5214 XXXY= -16.0166 XXXZ= 25.8390 YYYX= -16.7685 YYYZ= -52.7392 ZZZX= 29.7165 ZZZY= -57.9389 XXYY= -87.8518 XXZZ= -70.6048 YYZZ= -59.2174 XXYZ= -17.3480 YYXZ= 10.1268 ZZXY= -7.9351 N-N= 1.977517105738D+02 E-N=-9.595057420417D+02 KE= 2.403804273096D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\16-Oct- 2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity nosymm\\borazine opti misation\\0,1\B,1.3891443861,0.3549333567,-0.221755885\N,0.5246890329, 1.180058279,0.5646728292\B,-0.8490071968,0.8596790345,0.8030826596\N,- 1.3495131045,-0.3448620391,0.215462333\B,-0.5399687298,-1.2147774521,- 0.5810485528\N,0.8250609645,-0.8356355903,-0.7793786487\H,2.5333362237 ,0.6473751791,-0.4048450833\H,0.9003392403,2.0255784735,0.9689630123\H ,-1.5483225985,1.5678097377,1.4646970352\H,-2.3164720773,-0.5915327285 ,0.3691459353\H,-0.9851999742,-2.215063333,-1.0602945889\H,1.415913833 7,-1.4335649174,-1.338702046\\Version=EM64L-G09RevB.01\HF=-242.6845979 \RMSD=4.198e-09\RMSF=2.310e-05\Dipole=-0.0000327,0.0006172,-0.0006672\ Quadrupole=0.705828,0.1976562,-0.9034842,0.3523225,-0.5685641,1.109654 \PG=C01 [X(B3H6N3)]\\@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 11 minutes 35.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 16 16:59:25 2012.