Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71686/Gau-14560.inp -scrdir=/home/scan-user-1/run/71686/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14561. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 7-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3808595.cx1b/rwf ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 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_631G_AVC ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.15668 -1.41068 0.00046 H 1.39505 -1.60071 0.00138 H 2.50669 0.70404 0.00028 H 1.39535 3.00882 -0.00154 H -1.15651 2.81906 -0.00224 H -2.59677 0.70431 -0.0013 B 0.79812 1.97455 -0.00107 B 0.79802 -0.56632 0.00055 B -1.40246 0.7042 -0.00094 N -0.64708 -0.52827 0.00007 N 1.48771 0.70406 -0.00004 N -0.64694 1.93663 -0.00151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.019 estimate D2E/DX2 ! ! R2 R(2,8) 1.1943 estimate D2E/DX2 ! ! R3 R(3,11) 1.019 estimate D2E/DX2 ! ! R4 R(4,7) 1.1943 estimate D2E/DX2 ! ! R5 R(5,12) 1.019 estimate D2E/DX2 ! ! R6 R(6,9) 1.1943 estimate D2E/DX2 ! ! R7 R(7,11) 1.4456 estimate D2E/DX2 ! ! R8 R(7,12) 1.4456 estimate D2E/DX2 ! ! R9 R(8,10) 1.4456 estimate D2E/DX2 ! ! R10 R(8,11) 1.4455 estimate D2E/DX2 ! ! R11 R(9,10) 1.4455 estimate D2E/DX2 ! ! R12 R(9,12) 1.4456 estimate D2E/DX2 ! ! A1 A(4,7,11) 121.5042 estimate D2E/DX2 ! ! A2 A(4,7,12) 121.5069 estimate D2E/DX2 ! ! A3 A(11,7,12) 116.9888 estimate D2E/DX2 ! ! A4 A(2,8,10) 121.5015 estimate D2E/DX2 ! ! A5 A(2,8,11) 121.5095 estimate D2E/DX2 ! ! A6 A(10,8,11) 116.989 estimate D2E/DX2 ! ! A7 A(6,9,10) 121.5094 estimate D2E/DX2 ! ! A8 A(6,9,12) 121.5047 estimate D2E/DX2 ! ! A9 A(10,9,12) 116.986 estimate D2E/DX2 ! ! A10 A(1,10,8) 118.4986 estimate D2E/DX2 ! ! A11 A(1,10,9) 118.4888 estimate D2E/DX2 ! ! A12 A(8,10,9) 123.0127 estimate D2E/DX2 ! ! A13 A(3,11,7) 118.493 estimate D2E/DX2 ! ! A14 A(3,11,8) 118.4965 estimate D2E/DX2 ! ! A15 A(7,11,8) 123.0106 estimate D2E/DX2 ! ! A16 A(5,12,7) 118.5015 estimate D2E/DX2 ! ! A17 A(5,12,9) 118.4856 estimate D2E/DX2 ! ! A18 A(7,12,9) 123.0129 estimate D2E/DX2 ! ! D1 D(4,7,11,3) 0.0002 estimate D2E/DX2 ! ! D2 D(4,7,11,8) -179.9997 estimate D2E/DX2 ! ! D3 D(12,7,11,3) 179.9996 estimate D2E/DX2 ! ! D4 D(12,7,11,8) -0.0003 estimate D2E/DX2 ! ! D5 D(4,7,12,5) 0.0003 estimate D2E/DX2 ! ! D6 D(4,7,12,9) -179.9994 estimate D2E/DX2 ! ! D7 D(11,7,12,5) -179.9991 estimate D2E/DX2 ! ! D8 D(11,7,12,9) 0.0011 estimate D2E/DX2 ! ! D9 D(2,8,10,1) 0.0003 estimate D2E/DX2 ! ! D10 D(2,8,10,9) 179.9998 estimate D2E/DX2 ! ! D11 D(11,8,10,1) 179.9999 estimate D2E/DX2 ! ! D12 D(11,8,10,9) -0.0006 estimate D2E/DX2 ! ! D13 D(2,8,11,3) -0.0003 estimate D2E/DX2 ! ! D14 D(2,8,11,7) 179.9996 estimate D2E/DX2 ! ! D15 D(10,8,11,3) -179.9998 estimate D2E/DX2 ! ! D16 D(10,8,11,7) 0.0001 estimate D2E/DX2 ! ! D17 D(6,9,10,1) 0.0003 estimate D2E/DX2 ! ! D18 D(6,9,10,8) -179.9991 estimate D2E/DX2 ! ! D19 D(12,9,10,1) -179.9991 estimate D2E/DX2 ! ! D20 D(12,9,10,8) 0.0014 estimate D2E/DX2 ! ! D21 D(6,9,12,5) -0.0009 estimate D2E/DX2 ! ! D22 D(6,9,12,7) 179.9989 estimate D2E/DX2 ! ! D23 D(10,9,12,5) 179.9986 estimate D2E/DX2 ! ! D24 D(10,9,12,7) -0.0017 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.156684 -1.410681 0.000464 2 1 0 1.395052 -1.600710 0.001384 3 1 0 2.506689 0.704042 0.000275 4 1 0 1.395348 3.008821 -0.001542 5 1 0 -1.156506 2.819061 -0.002240 6 1 0 -2.596774 0.704307 -0.001304 7 5 0 0.798119 1.974549 -0.001068 8 5 0 0.798017 -0.566324 0.000546 9 5 0 -1.402464 0.704200 -0.000942 10 7 0 -0.647080 -0.528270 0.000066 11 7 0 1.487707 0.704060 -0.000044 12 7 0 -0.646940 1.936630 -0.001505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.558802 0.000000 3 H 4.229936 2.558832 0.000000 4 H 5.103417 4.609532 2.558728 0.000000 5 H 4.229743 5.103414 4.229930 2.558900 0.000000 6 H 2.558718 4.609532 5.103463 4.609536 2.558624 7 B 3.909097 3.624750 2.129179 1.194320 2.129263 8 B 2.129271 1.194322 2.129176 3.624703 3.909092 9 B 2.129115 3.624736 3.909153 3.624780 2.129116 10 N 1.018992 2.306606 3.385979 4.084425 3.385874 11 N 3.385991 2.306632 1.018982 2.306611 3.386015 12 N 3.385902 4.084423 3.385949 2.306628 1.018991 6 7 8 9 10 6 H 0.000000 7 B 3.624750 0.000000 8 B 3.624791 2.540874 0.000000 9 B 1.194310 2.540935 2.540935 0.000000 10 N 2.306633 2.890105 1.445598 1.445541 0.000000 11 N 4.084481 1.445571 1.445527 2.890171 2.464945 12 N 2.306615 1.445556 2.890101 1.445580 2.464901 11 12 11 N 0.000000 12 N 2.464944 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): 5.1674686 5.1671828 2.5836628 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 195.8881040187 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=27462562. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.683417694 A.U. after 12 cycles Convg = 0.3476D-08 -V/T = 2.0106 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31795 -14.31794 -14.31794 -6.75111 -6.75110 Alpha occ. eigenvalues -- -6.75109 -0.88190 -0.83034 -0.83033 -0.54521 Alpha occ. eigenvalues -- -0.52184 -0.52183 -0.43106 -0.43104 -0.42758 Alpha occ. eigenvalues -- -0.38859 -0.35645 -0.32094 -0.32094 -0.27349 Alpha occ. eigenvalues -- -0.27347 Alpha virt. eigenvalues -- 0.02168 0.02168 0.08714 0.11590 0.11591 Alpha virt. eigenvalues -- 0.12063 0.16845 0.19322 0.19324 0.24241 Alpha virt. eigenvalues -- 0.26842 0.26843 0.28670 0.33885 0.33887 Alpha virt. eigenvalues -- 0.42039 0.45315 0.45315 0.48001 0.48006 Alpha virt. eigenvalues -- 0.49643 0.54462 0.54463 0.62041 0.65259 Alpha virt. eigenvalues -- 0.76051 0.76058 0.78916 0.78917 0.83624 Alpha virt. eigenvalues -- 0.83624 0.87313 0.87737 0.88217 0.88645 Alpha virt. eigenvalues -- 0.88645 1.02279 1.06674 1.06677 1.09203 Alpha virt. eigenvalues -- 1.10187 1.13416 1.20449 1.20449 1.24231 Alpha virt. eigenvalues -- 1.24233 1.30547 1.30548 1.31208 1.41282 Alpha virt. eigenvalues -- 1.41283 1.49570 1.64464 1.72879 1.72879 Alpha virt. eigenvalues -- 1.78933 1.78938 1.83993 1.83996 1.90415 Alpha virt. eigenvalues -- 1.91698 1.91703 1.97264 2.13665 2.13665 Alpha virt. eigenvalues -- 2.29076 2.31302 2.31307 2.32437 2.34004 Alpha virt. eigenvalues -- 2.34638 2.34640 2.36589 2.36591 2.43379 Alpha virt. eigenvalues -- 2.44894 2.48740 2.48741 2.58689 2.58690 Alpha virt. eigenvalues -- 2.68515 2.68518 2.71647 2.87565 2.88587 Alpha virt. eigenvalues -- 2.88593 3.09181 3.13958 3.13961 3.14083 Alpha virt. eigenvalues -- 3.41937 3.41942 3.55801 3.61477 3.61479 Alpha virt. eigenvalues -- 3.98561 4.15145 4.15151 4.27568 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.456624 -0.003180 -0.000098 0.000007 -0.000098 -0.003182 2 H -0.003180 0.776803 -0.003181 -0.000092 0.000007 -0.000092 3 H -0.000098 -0.003181 0.456621 -0.003181 -0.000098 0.000007 4 H 0.000007 -0.000092 -0.003181 0.776802 -0.003181 -0.000092 5 H -0.000098 0.000007 -0.000098 -0.003181 0.456624 -0.003181 6 H -0.003182 -0.000092 0.000007 -0.000092 -0.003181 0.776771 7 B 0.000700 0.002697 -0.029299 0.382993 -0.029291 0.002696 8 B -0.029289 0.382993 -0.029301 0.002698 0.000700 0.002696 9 B -0.029305 0.002697 0.000700 0.002697 -0.029303 0.383001 10 N 0.352591 -0.036649 0.002138 -0.000043 0.002139 -0.036644 11 N 0.002138 -0.036644 0.352593 -0.036649 0.002138 -0.000043 12 N 0.002139 -0.000043 0.002138 -0.036644 0.352592 -0.036648 7 8 9 10 11 12 1 H 0.000700 -0.029289 -0.029305 0.352591 0.002138 0.002139 2 H 0.002697 0.382993 0.002697 -0.036649 -0.036644 -0.000043 3 H -0.029299 -0.029301 0.000700 0.002138 0.352593 0.002138 4 H 0.382993 0.002698 0.002697 -0.000043 -0.036649 -0.036644 5 H -0.029291 0.000700 -0.029303 0.002139 0.002138 0.352592 6 H 0.002696 0.002696 0.383001 -0.036644 -0.000043 -0.036648 7 B 3.470013 -0.008782 -0.008777 -0.015417 0.454306 0.454308 8 B -0.008782 3.470013 -0.008778 0.454278 0.454336 -0.015417 9 B -0.008777 -0.008778 3.470133 0.454336 -0.015426 0.454308 10 N -0.015417 0.454278 0.454336 6.365765 -0.026497 -0.026520 11 N 0.454306 0.454336 -0.015426 -0.026497 6.365665 -0.026498 12 N 0.454308 -0.015417 0.454308 -0.026520 -0.026498 6.365762 Mulliken atomic charges: 1 1 H 0.250954 2 H -0.085315 3 H 0.250962 4 H -0.085314 5 H 0.250954 6 H -0.085291 7 B 0.323854 8 B 0.323854 9 B 0.323716 10 N -0.489477 11 N -0.489419 12 N -0.489476 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.238540 8 B 0.238538 9 B 0.238425 10 N -0.238523 11 N -0.238457 12 N -0.238522 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 558.7024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1385 YY= -33.1401 ZZ= -36.9971 XY= 0.0001 XZ= 0.0013 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2867 YY= 1.2852 ZZ= -2.5719 XY= 0.0001 XZ= 0.0013 YZ= -0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.8903 YYY= -70.0041 ZZZ= 0.0546 XYY= -16.4482 XXY= -23.3358 XXZ= 0.0208 XZZ= -2.3878 YZZ= -26.0511 YYZ= 0.0081 XYZ= 0.0099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.0682 YYYY= -406.5167 ZZZZ= -36.9244 XXXY= 5.5557 XXXZ= -0.0400 YYYX= -34.7454 YYYZ= 0.0966 ZZZX= -0.0438 ZZZY= 0.1350 XXYY= -121.0609 XXZZ= -63.0366 YYZZ= -81.2231 XXYZ= 0.0411 YYXZ= 0.0089 ZZXY= -1.6814 N-N= 1.958881040187D+02 E-N=-9.556213079453D+02 KE= 2.401488074623D+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 1 0.004012379 0.006931185 -0.000002780 2 1 -0.000030816 0.000062704 0.000000129 3 1 -0.008006445 -0.000002065 -0.000002407 4 1 -0.000035713 -0.000058988 0.000000177 5 1 0.004014493 -0.006928338 0.000006257 6 1 0.000064054 -0.000002540 -0.000000034 7 5 -0.005759430 -0.010004907 0.000003604 8 5 -0.005786060 0.009986616 -0.000009001 9 5 0.011560653 0.000013534 0.000002066 10 7 0.001444215 0.002493933 -0.000000558 11 7 -0.002897426 0.000016191 -0.000000471 12 7 0.001420097 -0.002507326 0.000003019 ------------------------------------------------------------------- Cartesian Forces: Max 0.011560653 RMS 0.004141621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011267075 RMS 0.004200437 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 --- 0.01618 0.01618 0.01618 0.01618 0.01618 Eigenvalues --- 0.01618 0.01618 0.01619 0.01619 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25084 0.25085 Eigenvalues --- 0.25085 0.36013 0.36015 0.38829 0.38831 Eigenvalues --- 0.38833 0.38835 0.44499 0.44499 0.44501 RFO step: Lambda=-2.37635804D-03 EMin= 1.61814257D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01613023 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92562 -0.00801 0.00000 -0.01790 -0.01790 1.90771 R2 2.25694 -0.00007 0.00000 -0.00028 -0.00028 2.25667 R3 1.92560 -0.00801 0.00000 -0.01790 -0.01790 1.90770 R4 2.25694 -0.00007 0.00000 -0.00027 -0.00027 2.25667 R5 1.92561 -0.00801 0.00000 -0.01790 -0.01790 1.90772 R6 2.25692 -0.00006 0.00000 -0.00025 -0.00025 2.25667 R7 2.73173 -0.01127 0.00000 -0.02884 -0.02884 2.70289 R8 2.73171 -0.01125 0.00000 -0.02880 -0.02880 2.70291 R9 2.73178 -0.01127 0.00000 -0.02884 -0.02884 2.70294 R10 2.73165 -0.01125 0.00000 -0.02880 -0.02879 2.70286 R11 2.73168 -0.01125 0.00000 -0.02878 -0.02878 2.70290 R12 2.73175 -0.01126 0.00000 -0.02882 -0.02882 2.70293 A1 2.12065 0.00004 0.00000 0.00019 0.00019 2.12084 A2 2.12070 0.00004 0.00000 0.00017 0.00017 2.12087 A3 2.04184 -0.00008 0.00000 -0.00037 -0.00037 2.04147 A4 2.12060 0.00005 0.00000 0.00022 0.00022 2.12082 A5 2.12074 0.00004 0.00000 0.00015 0.00015 2.12089 A6 2.04184 -0.00008 0.00000 -0.00037 -0.00037 2.04147 A7 2.12074 0.00004 0.00000 0.00015 0.00015 2.12089 A8 2.12066 0.00004 0.00000 0.00019 0.00019 2.12084 A9 2.04179 -0.00008 0.00000 -0.00034 -0.00034 2.04145 A10 2.06819 -0.00005 0.00000 -0.00022 -0.00022 2.06797 A11 2.06802 -0.00003 0.00000 -0.00012 -0.00012 2.06790 A12 2.14698 0.00008 0.00000 0.00035 0.00035 2.14732 A13 2.06809 -0.00004 0.00000 -0.00018 -0.00018 2.06791 A14 2.06815 -0.00005 0.00000 -0.00021 -0.00021 2.06795 A15 2.14694 0.00009 0.00000 0.00039 0.00039 2.14733 A16 2.06824 -0.00005 0.00000 -0.00024 -0.00024 2.06800 A17 2.06796 -0.00003 0.00000 -0.00010 -0.00010 2.06786 A18 2.14698 0.00008 0.00000 0.00034 0.00034 2.14732 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D22 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 D23 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D24 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.011267 0.000450 NO RMS Force 0.004200 0.000300 NO Maximum Displacement 0.046611 0.001800 NO RMS Displacement 0.016130 0.001200 NO Predicted change in Energy=-1.195241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.144329 -1.389381 0.000465 2 1 0 1.387335 -1.587295 0.001381 3 1 0 2.482024 0.704032 0.000266 4 1 0 1.387607 2.995420 -0.001534 5 1 0 -1.144138 2.797772 -0.002206 6 1 0 -2.581307 0.704295 -0.001307 7 5 0 0.790449 1.961273 -0.001068 8 5 0 0.790333 -0.553059 0.000531 9 5 0 -1.387131 0.704207 -0.000949 10 7 0 -0.639501 -0.515152 0.000058 11 7 0 1.472512 0.704065 -0.000054 12 7 0 -0.639369 1.923508 -0.001492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.539389 0.000000 3 H 4.187220 2.539394 0.000000 4 H 5.063318 4.582716 2.539333 0.000000 5 H 4.187154 5.063317 4.187219 2.539448 0.000000 6 H 2.539368 4.582741 5.063331 4.582743 2.539311 7 B 3.869141 3.598419 2.107625 1.194176 2.107690 8 B 2.107689 1.194177 2.107628 3.598394 3.869140 9 B 2.107622 3.598423 3.869155 3.598448 2.107619 10 N 1.009519 2.292936 3.351168 4.053799 3.351138 11 N 3.351175 2.292943 1.009512 2.292928 3.351189 12 N 3.351153 4.053798 3.351152 2.292952 1.009519 6 7 8 9 10 6 H 0.000000 7 B 3.598434 0.000000 8 B 3.598457 2.514332 0.000000 9 B 1.194176 2.514372 2.514372 0.000000 10 N 2.292959 2.859622 1.430336 1.430310 0.000000 11 N 4.053819 1.430309 1.430289 2.859643 2.438665 12 N 2.292946 1.430316 2.859621 1.430329 2.438660 11 12 11 N 0.000000 12 N 2.438665 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): 5.2722839 5.2721624 2.6361116 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 197.8137703639 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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=27462562. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684590405 A.U. after 10 cycles Convg = 0.3806D-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 1 -0.000129333 -0.000225918 -0.000000034 2 1 0.000198211 -0.000338343 0.000000105 3 1 0.000261432 -0.000001340 -0.000000042 4 1 0.000195230 0.000340192 -0.000000329 5 1 -0.000127235 0.000226963 -0.000000233 6 1 -0.000392681 -0.000001565 -0.000000614 7 5 -0.000505620 -0.000891245 0.000001121 8 5 -0.000520307 0.000882071 -0.000000183 9 5 0.001031423 0.000007880 0.000001378 10 7 -0.000472486 -0.000814743 -0.000000123 11 7 0.000946842 0.000007982 -0.000000065 12 7 -0.000485475 0.000808067 -0.000000981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001031423 RMS 0.000424936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000487142 RMS 0.000244260 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.17D-03 DEPred=-1.20D-03 R= 9.81D-01 SS= 1.41D+00 RLast= 7.71D-02 DXNew= 5.0454D-01 2.3128D-01 Trust test= 9.81D-01 RLast= 7.71D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01618 0.01618 0.01618 0.01618 0.01618 Eigenvalues --- 0.01618 0.01618 0.01619 0.01619 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21927 0.22000 0.22000 0.25062 0.25084 Eigenvalues --- 0.25085 0.35963 0.35965 0.38831 0.38832 Eigenvalues --- 0.38834 0.39840 0.44499 0.44500 0.44975 RFO step: Lambda=-1.08274261D-05 EMin= 1.61814257D-02 Quartic linear search produced a step of -0.02476. Iteration 1 RMS(Cart)= 0.00087930 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90771 0.00026 0.00044 0.00003 0.00047 1.90819 R2 2.25667 0.00039 0.00001 0.00152 0.00152 2.25819 R3 1.90770 0.00026 0.00044 0.00003 0.00047 1.90817 R4 2.25667 0.00039 0.00001 0.00152 0.00152 2.25819 R5 1.90772 0.00026 0.00044 0.00003 0.00047 1.90819 R6 2.25667 0.00039 0.00001 0.00152 0.00152 2.25819 R7 2.70289 0.00027 0.00071 -0.00020 0.00051 2.70340 R8 2.70291 0.00028 0.00071 -0.00018 0.00053 2.70344 R9 2.70294 0.00027 0.00071 -0.00020 0.00051 2.70346 R10 2.70286 0.00028 0.00071 -0.00018 0.00053 2.70338 R11 2.70290 0.00027 0.00071 -0.00020 0.00051 2.70341 R12 2.70293 0.00026 0.00071 -0.00022 0.00050 2.70343 A1 2.12084 -0.00024 0.00000 -0.00106 -0.00107 2.11978 A2 2.12087 -0.00024 0.00000 -0.00108 -0.00108 2.11979 A3 2.04147 0.00048 0.00001 0.00214 0.00215 2.04362 A4 2.12082 -0.00024 -0.00001 -0.00105 -0.00106 2.11976 A5 2.12089 -0.00025 0.00000 -0.00109 -0.00109 2.11980 A6 2.04147 0.00048 0.00001 0.00214 0.00215 2.04362 A7 2.12089 -0.00024 0.00000 -0.00108 -0.00108 2.11981 A8 2.12084 -0.00024 0.00000 -0.00106 -0.00106 2.11978 A9 2.04145 0.00048 0.00001 0.00214 0.00214 2.04360 A10 2.06797 0.00024 0.00001 0.00106 0.00107 2.06903 A11 2.06790 0.00024 0.00000 0.00107 0.00108 2.06897 A12 2.14732 -0.00048 -0.00001 -0.00213 -0.00214 2.14518 A13 2.06791 0.00024 0.00000 0.00108 0.00109 2.06900 A14 2.06795 0.00024 0.00001 0.00106 0.00107 2.06902 A15 2.14733 -0.00049 -0.00001 -0.00215 -0.00215 2.14517 A16 2.06800 0.00024 0.00001 0.00105 0.00105 2.06905 A17 2.06786 0.00025 0.00000 0.00109 0.00109 2.06895 A18 2.14732 -0.00048 -0.00001 -0.00213 -0.00214 2.14518 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D16 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D17 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D18 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D19 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D22 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D23 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D24 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.002740 0.001800 NO RMS Displacement 0.000879 0.001200 YES Predicted change in Energy=-6.208898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.145052 -1.390629 0.000461 2 1 0 1.387461 -1.587493 0.001379 3 1 0 2.483474 0.704024 0.000260 4 1 0 1.387718 2.995627 -0.001540 5 1 0 -1.144848 2.799026 -0.002209 6 1 0 -2.581548 0.704288 -0.001317 7 5 0 0.790166 1.960776 -0.001062 8 5 0 0.790042 -0.552567 0.000536 9 5 0 -1.386565 0.704212 -0.000941 10 7 0 -0.640103 -0.516181 0.000062 11 7 0 1.473711 0.704066 -0.000052 12 7 0 -0.639973 1.924537 -0.001488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.189722 2.540137 0.000000 4 H 5.064994 4.583121 2.540103 0.000000 5 H 4.189656 5.064993 4.189721 2.540186 0.000000 6 H 2.540118 4.583154 5.065022 4.583155 2.540086 7 B 3.870011 3.598192 2.108724 1.194982 2.108779 8 B 2.108777 1.194982 2.108727 3.598179 3.870011 9 B 2.108717 3.598213 3.870039 3.598226 2.108714 10 N 1.009768 2.293191 3.353450 4.055225 3.353413 11 N 3.353456 2.293182 1.009762 2.293174 3.353464 12 N 3.353421 4.055225 3.353442 2.293199 1.009768 6 7 8 9 10 6 H 0.000000 7 B 3.598225 0.000000 8 B 3.598237 2.513343 0.000000 9 B 1.194983 2.513387 2.513387 0.000000 10 N 2.293198 2.860243 1.430608 1.430583 0.000000 11 N 4.055259 1.430579 1.430569 2.860276 2.440740 12 N 2.293190 1.430598 2.860243 1.430592 2.440719 11 12 11 N 0.000000 12 N 2.440740 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): 5.2692395 5.2690664 2.6345765 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 197.7552945524 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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=27462562. SCF Done: E(RB3LYP) = -242.684597869 A.U. after 7 cycles Convg = 0.2190D-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 1 0.000018425 0.000031166 0.000000058 2 1 0.000029130 -0.000048514 0.000000190 3 1 -0.000036486 -0.000000751 0.000000114 4 1 0.000027532 0.000049468 0.000000238 5 1 0.000019631 -0.000030510 0.000000196 6 1 -0.000056754 -0.000000865 0.000000209 7 5 -0.000133340 -0.000238544 -0.000000631 8 5 -0.000140416 0.000234271 -0.000000934 9 5 0.000274070 0.000003897 -0.000000930 10 7 -0.000138506 -0.000243305 0.000000577 11 7 0.000281574 0.000003823 0.000000517 12 7 -0.000144860 0.000239864 0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281574 RMS 0.000114771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120771 RMS 0.000051699 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.46D-06 DEPred=-6.21D-06 R= 1.20D+00 SS= 1.41D+00 RLast= 7.12D-03 DXNew= 5.0454D-01 2.1364D-02 Trust test= 1.20D+00 RLast= 7.12D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01618 0.01618 0.01618 0.01618 0.01618 Eigenvalues --- 0.01618 0.01618 0.01619 0.01619 0.15996 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16676 0.22000 0.22000 0.25037 0.25084 Eigenvalues --- 0.25085 0.35964 0.35966 0.38831 0.38832 Eigenvalues --- 0.38834 0.40081 0.44499 0.44500 0.46344 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.49378218D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26131 -0.26131 Iteration 1 RMS(Cart)= 0.00022425 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.90819 -0.00004 0.00012 -0.00025 -0.00013 1.90806 R2 2.25819 0.00006 0.00040 -0.00009 0.00031 2.25850 R3 1.90817 -0.00004 0.00012 -0.00025 -0.00013 1.90805 R4 2.25819 0.00006 0.00040 -0.00009 0.00031 2.25850 R5 1.90819 -0.00004 0.00012 -0.00025 -0.00013 1.90806 R6 2.25819 0.00006 0.00040 -0.00009 0.00031 2.25850 R7 2.70340 0.00001 0.00013 -0.00015 -0.00001 2.70339 R8 2.70344 0.00001 0.00014 -0.00014 0.00000 2.70344 R9 2.70346 0.00001 0.00013 -0.00015 -0.00001 2.70344 R10 2.70338 0.00001 0.00014 -0.00014 0.00000 2.70338 R11 2.70341 0.00001 0.00013 -0.00014 0.00000 2.70341 R12 2.70343 0.00001 0.00013 -0.00014 -0.00001 2.70341 A1 2.11978 -0.00006 -0.00028 -0.00008 -0.00035 2.11942 A2 2.11979 -0.00006 -0.00028 -0.00009 -0.00037 2.11942 A3 2.04362 0.00012 0.00056 0.00016 0.00073 2.04435 A4 2.11976 -0.00006 -0.00028 -0.00008 -0.00035 2.11941 A5 2.11980 -0.00006 -0.00029 -0.00009 -0.00037 2.11943 A6 2.04362 0.00012 0.00056 0.00016 0.00072 2.04435 A7 2.11981 -0.00006 -0.00028 -0.00009 -0.00037 2.11944 A8 2.11978 -0.00006 -0.00028 -0.00008 -0.00035 2.11943 A9 2.04360 0.00012 0.00056 0.00016 0.00072 2.04432 A10 2.06903 0.00006 0.00028 0.00008 0.00036 2.06939 A11 2.06897 0.00006 0.00028 0.00008 0.00036 2.06934 A12 2.14518 -0.00012 -0.00056 -0.00016 -0.00072 2.14446 A13 2.06900 0.00006 0.00028 0.00009 0.00037 2.06937 A14 2.06902 0.00006 0.00028 0.00008 0.00036 2.06937 A15 2.14517 -0.00012 -0.00056 -0.00016 -0.00073 2.14444 A16 2.06905 0.00006 0.00027 0.00007 0.00035 2.06940 A17 2.06895 0.00006 0.00029 0.00009 0.00037 2.06933 A18 2.14518 -0.00012 -0.00056 -0.00016 -0.00072 2.14446 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D11 3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D12 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D15 -3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14159 D16 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D18 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D19 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D20 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D21 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D22 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D23 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D24 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-4.245908D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.195 -DE/DX = 0.0001 ! ! R3 R(3,11) 1.0098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.195 -DE/DX = 0.0001 ! ! R5 R(5,12) 1.0098 -DE/DX = 0.0 ! ! R6 R(6,9) 1.195 -DE/DX = 0.0001 ! ! R7 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,12) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,11) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(4,7,11) 121.4542 -DE/DX = -0.0001 ! ! A2 A(4,7,12) 121.4549 -DE/DX = -0.0001 ! ! A3 A(11,7,12) 117.0909 -DE/DX = 0.0001 ! ! A4 A(2,8,10) 121.4534 -DE/DX = -0.0001 ! ! A5 A(2,8,11) 121.4557 -DE/DX = -0.0001 ! ! A6 A(10,8,11) 117.0909 -DE/DX = 0.0001 ! ! A7 A(6,9,10) 121.456 -DE/DX = -0.0001 ! ! A8 A(6,9,12) 121.4546 -DE/DX = -0.0001 ! ! A9 A(10,9,12) 117.0895 -DE/DX = 0.0001 ! ! A10 A(1,10,8) 118.5469 -DE/DX = 0.0001 ! ! A11 A(1,10,9) 118.5434 -DE/DX = 0.0001 ! ! A12 A(8,10,9) 122.9097 -DE/DX = -0.0001 ! ! A13 A(3,11,7) 118.5448 -DE/DX = 0.0001 ! ! A14 A(3,11,8) 118.5459 -DE/DX = 0.0001 ! ! A15 A(7,11,8) 122.9092 -DE/DX = -0.0001 ! ! A16 A(5,12,7) 118.5479 -DE/DX = 0.0001 ! ! A17 A(5,12,9) 118.5423 -DE/DX = 0.0001 ! ! A18 A(7,12,9) 122.9098 -DE/DX = -0.0001 ! ! D1 D(4,7,11,3) 0.0003 -DE/DX = 0.0 ! ! D2 D(4,7,11,8) 180.0002 -DE/DX = 0.0 ! ! D3 D(12,7,11,3) -180.0003 -DE/DX = 0.0 ! ! D4 D(12,7,11,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(4,7,12,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(4,7,12,9) -180.0002 -DE/DX = 0.0 ! ! D7 D(11,7,12,5) 180.0006 -DE/DX = 0.0 ! ! D8 D(11,7,12,9) 0.0004 -DE/DX = 0.0 ! ! D9 D(2,8,10,1) 0.0004 -DE/DX = 0.0 ! ! D10 D(2,8,10,9) 179.9998 -DE/DX = 0.0 ! ! D11 D(11,8,10,1) -180.0001 -DE/DX = 0.0 ! ! D12 D(11,8,10,9) -0.0006 -DE/DX = 0.0 ! ! D13 D(2,8,11,3) 0.0 -DE/DX = 0.0 ! ! D14 D(2,8,11,7) -180.0 -DE/DX = 0.0 ! ! D15 D(10,8,11,3) 180.0004 -DE/DX = 0.0 ! ! D16 D(10,8,11,7) 0.0005 -DE/DX = 0.0 ! ! D17 D(6,9,10,1) -0.0005 -DE/DX = 0.0 ! ! D18 D(6,9,10,8) -179.9999 -DE/DX = 0.0 ! ! D19 D(12,9,10,1) 180.0001 -DE/DX = 0.0 ! ! D20 D(12,9,10,8) 0.0007 -DE/DX = 0.0 ! ! D21 D(6,9,12,5) -0.0002 -DE/DX = 0.0 ! ! D22 D(6,9,12,7) 180.0 -DE/DX = 0.0 ! ! D23 D(10,9,12,5) -180.0008 -DE/DX = 0.0 ! ! D24 D(10,9,12,7) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.145052 -1.390629 0.000461 2 1 0 1.387461 -1.587493 0.001379 3 1 0 2.483474 0.704024 0.000260 4 1 0 1.387718 2.995627 -0.001540 5 1 0 -1.144848 2.799026 -0.002209 6 1 0 -2.581548 0.704288 -0.001317 7 5 0 0.790166 1.960776 -0.001062 8 5 0 0.790042 -0.552567 0.000536 9 5 0 -1.386565 0.704212 -0.000941 10 7 0 -0.640103 -0.516181 0.000062 11 7 0 1.473711 0.704066 -0.000052 12 7 0 -0.639973 1.924537 -0.001488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540153 0.000000 3 H 4.189722 2.540137 0.000000 4 H 5.064994 4.583121 2.540103 0.000000 5 H 4.189656 5.064993 4.189721 2.540186 0.000000 6 H 2.540118 4.583154 5.065022 4.583155 2.540086 7 B 3.870011 3.598192 2.108724 1.194982 2.108779 8 B 2.108777 1.194982 2.108727 3.598179 3.870011 9 B 2.108717 3.598213 3.870039 3.598226 2.108714 10 N 1.009768 2.293191 3.353450 4.055225 3.353413 11 N 3.353456 2.293182 1.009762 2.293174 3.353464 12 N 3.353421 4.055225 3.353442 2.293199 1.009768 6 7 8 9 10 6 H 0.000000 7 B 3.598225 0.000000 8 B 3.598237 2.513343 0.000000 9 B 1.194983 2.513387 2.513387 0.000000 10 N 2.293198 2.860243 1.430608 1.430583 0.000000 11 N 4.055259 1.430579 1.430569 2.860276 2.440740 12 N 2.293190 1.430598 2.860243 1.430592 2.440719 11 12 11 N 0.000000 12 N 2.440740 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): 5.2692395 5.2690664 2.6345765 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.31544 -14.31543 -14.31543 -6.74678 -6.74677 Alpha occ. eigenvalues -- -6.74677 -0.88855 -0.83512 -0.83511 -0.55129 Alpha occ. eigenvalues -- -0.52458 -0.52457 -0.43392 -0.43391 -0.43199 Alpha occ. eigenvalues -- -0.38650 -0.36132 -0.32000 -0.32000 -0.27590 Alpha occ. eigenvalues -- -0.27588 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08956 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12500 0.16898 0.19638 0.19640 0.24245 Alpha virt. eigenvalues -- 0.27176 0.27177 0.28702 0.34575 0.34578 Alpha virt. eigenvalues -- 0.42105 0.45497 0.45497 0.47908 0.47912 Alpha virt. eigenvalues -- 0.50090 0.55302 0.55303 0.63685 0.67024 Alpha virt. eigenvalues -- 0.76385 0.76392 0.79022 0.79024 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87415 0.88021 0.88504 0.88904 Alpha virt. eigenvalues -- 0.88905 1.02088 1.07239 1.07241 1.09348 Alpha virt. eigenvalues -- 1.11047 1.12919 1.20948 1.20949 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30873 1.30873 1.31040 1.42174 Alpha virt. eigenvalues -- 1.42175 1.49858 1.66288 1.74484 1.74484 Alpha virt. eigenvalues -- 1.80255 1.80259 1.84787 1.84789 1.91399 Alpha virt. eigenvalues -- 1.93280 1.93282 1.98899 2.14883 2.14884 Alpha virt. eigenvalues -- 2.29923 2.32516 2.33072 2.33074 2.34730 Alpha virt. eigenvalues -- 2.34731 2.35641 2.37698 2.37700 2.44106 Alpha virt. eigenvalues -- 2.47251 2.49642 2.49643 2.59837 2.59837 Alpha virt. eigenvalues -- 2.71117 2.71119 2.73524 2.90067 2.90069 Alpha virt. eigenvalues -- 2.90145 3.11289 3.14821 3.14822 3.15236 Alpha virt. eigenvalues -- 3.44245 3.44247 3.56541 3.62928 3.62929 Alpha virt. eigenvalues -- 4.02027 4.16607 4.16611 4.31365 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455396 -0.003447 -0.000108 0.000008 -0.000108 -0.003448 2 H -0.003447 0.779473 -0.003447 -0.000098 0.000008 -0.000098 3 H -0.000108 -0.003447 0.455399 -0.003447 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003447 0.779473 -0.003447 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003447 0.455396 -0.003448 6 H -0.003448 -0.000098 0.000008 -0.000098 -0.003448 0.779447 7 B 0.000832 0.002905 -0.030056 0.383127 -0.030048 0.002904 8 B -0.030048 0.383127 -0.030056 0.002905 0.000832 0.002904 9 B -0.030057 0.002904 0.000833 0.002904 -0.030057 0.383137 10 N 0.356158 -0.037296 0.002246 -0.000062 0.002247 -0.037294 11 N 0.002246 -0.037294 0.356157 -0.037295 0.002247 -0.000062 12 N 0.002247 -0.000062 0.002246 -0.037294 0.356158 -0.037296 7 8 9 10 11 12 1 H 0.000832 -0.030048 -0.030057 0.356158 0.002246 0.002247 2 H 0.002905 0.383127 0.002904 -0.037296 -0.037294 -0.000062 3 H -0.030056 -0.030056 0.000833 0.002246 0.356157 0.002246 4 H 0.383127 0.002905 0.002904 -0.000062 -0.037295 -0.037294 5 H -0.030048 0.000832 -0.030057 0.002247 0.002247 0.356158 6 H 0.002904 0.002904 0.383137 -0.037294 -0.000062 -0.037296 7 B 3.477738 -0.009032 -0.009026 -0.017032 0.460230 0.460201 8 B -0.009032 3.477737 -0.009026 0.460194 0.460237 -0.017032 9 B -0.009026 -0.009026 3.477841 0.460233 -0.017041 0.460227 10 N -0.017032 0.460194 0.460233 6.334964 -0.026721 -0.026740 11 N 0.460230 0.460237 -0.017041 -0.026721 6.334850 -0.026721 12 N 0.460201 -0.017032 0.460227 -0.026740 -0.026721 6.334964 Mulliken atomic charges: 1 1 H 0.250328 2 H -0.086674 3 H 0.250333 4 H -0.086674 5 H 0.250328 6 H -0.086655 7 B 0.307257 8 B 0.307257 9 B 0.307127 10 N -0.470898 11 N -0.470833 12 N -0.470898 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220584 8 B 0.220583 9 B 0.220473 10 N -0.220570 11 N -0.220499 12 N -0.220570 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 551.1983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0000 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2425 YY= -33.2429 ZZ= -36.8213 XY= 0.0002 XZ= 0.0011 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1931 YY= 1.1927 ZZ= -2.3858 XY= 0.0002 XZ= 0.0011 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.9443 YYY= -70.2209 ZZZ= 0.0543 XYY= -16.5264 XXY= -23.4094 XXZ= 0.0209 XZZ= -2.3761 YZZ= -25.9274 YYZ= 0.0085 XYZ= 0.0098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -300.9857 YYYY= -402.7505 ZZZZ= -36.6054 XXXY= 5.5935 XXXZ= -0.0401 YYYX= -34.9107 YYYZ= 0.0968 ZZZX= -0.0429 ZZZY= 0.1327 XXYY= -119.7679 XXZZ= -61.9046 YYZZ= -80.0055 XXYZ= 0.0410 YYXZ= 0.0089 ZZXY= -1.6731 N-N= 1.977552945524D+02 E-N=-9.595140204294D+02 KE= 2.403805528313D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\07-Feb- 2013\0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\BORAZINE_631G _AVC\\0,1\H,-1.1450518771,-1.3906287371,0.0004611234\H,1.3874609957,-1 .5874933472,0.0013787067\H,2.4834735008,0.7040241214,0.000259832\H,1.3 877179261,2.9956265502,-0.0015399117\H,-1.1448484801,2.7990262123,-0.0 022094501\H,-2.5815480262,0.7042876403,-0.0013167798\B,0.7901664408,1. 9607764066,-0.0010617834\B,0.7900424792,-0.5525665621,0.0005363865\B,- 1.3865649086,0.7042117101,-0.0009409281\N,-0.6401025248,-0.5161814456, 0.0000621695\N,1.4737111953,0.7040658846,-0.0000518501\N,-0.6399727213 ,1.9245365664,-0.001487515\\Version=EM64L-G09RevC.01\HF=-242.6845979\R MSD=2.190e-09\RMSF=1.148e-04\Dipole=0.0000959,0.000001,0.0000017\Quadr upole=0.88703,0.8867429,-1.7737729,0.0001311,0.0008336,-0.001706\PG=C0 1 [X(B3H6N3)]\\@ DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 2 minutes 52.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 7 23:32:10 2013.