Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/71682/Gau-10718.inp -scrdir=/home/scan-user-1/run/71682/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10719. 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.3808458.cx1b/rwf ------------------------------------------ # opt b3lyp/3-21g 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=5,11=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=5,11=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_321G_AVC ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.18283 -1.45619 0.00045 H 1.31159 -1.45639 0.00132 H 2.5593 0.70396 0.00063 H 1.31217 2.86453 -0.00126 H -1.18298 2.86459 -0.00263 H -2.43006 0.70428 -0.00086 B 0.76197 1.91238 -0.0012 B 0.76209 -0.50388 0. B -1.33046 0.7041 -0.00068 N -0.63307 -0.50388 0. N 1.45962 0.70388 0. N -0.63286 1.91231 -0.00168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.0996 estimate D2E/DX2 ! ! R2 R(2,8) 1.0997 estimate D2E/DX2 ! ! R3 R(3,11) 1.0997 estimate D2E/DX2 ! ! R4 R(4,7) 1.0997 estimate D2E/DX2 ! ! R5 R(5,12) 1.0998 estimate D2E/DX2 ! ! R6 R(6,9) 1.0996 estimate D2E/DX2 ! ! R7 R(7,11) 1.3954 estimate D2E/DX2 ! ! R8 R(7,12) 1.3948 estimate D2E/DX2 ! ! R9 R(8,10) 1.3952 estimate D2E/DX2 ! ! R10 R(8,11) 1.3947 estimate D2E/DX2 ! ! R11 R(9,10) 1.3948 estimate D2E/DX2 ! ! R12 R(9,12) 1.3951 estimate D2E/DX2 ! ! A1 A(4,7,11) 119.9811 estimate D2E/DX2 ! ! A2 A(4,7,12) 120.0249 estimate D2E/DX2 ! ! A3 A(11,7,12) 119.994 estimate D2E/DX2 ! ! A4 A(2,8,10) 119.9808 estimate D2E/DX2 ! ! A5 A(2,8,11) 120.0106 estimate D2E/DX2 ! ! A6 A(10,8,11) 120.0086 estimate D2E/DX2 ! ! A7 A(6,9,10) 120.008 estimate D2E/DX2 ! ! A8 A(6,9,12) 119.992 estimate D2E/DX2 ! ! A9 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A10 A(1,10,8) 119.9972 estimate D2E/DX2 ! ! A11 A(1,10,9) 120.0043 estimate D2E/DX2 ! ! A12 A(8,10,9) 119.9985 estimate D2E/DX2 ! ! A13 A(3,11,7) 119.993 estimate D2E/DX2 ! ! A14 A(3,11,8) 120.0128 estimate D2E/DX2 ! ! A15 A(7,11,8) 119.9942 estimate D2E/DX2 ! ! A16 A(5,12,7) 120.0113 estimate D2E/DX2 ! ! A17 A(5,12,9) 119.984 estimate D2E/DX2 ! ! A18 A(7,12,9) 120.0047 estimate D2E/DX2 ! ! D1 D(4,7,11,3) -0.0151 estimate D2E/DX2 ! ! D2 D(4,7,11,8) -179.9964 estimate D2E/DX2 ! ! D3 D(12,7,11,3) -179.9846 estimate D2E/DX2 ! ! D4 D(12,7,11,8) 0.0341 estimate D2E/DX2 ! ! D5 D(4,7,12,5) 0.0311 estimate D2E/DX2 ! ! D6 D(4,7,12,9) -179.9563 estimate D2E/DX2 ! ! D7 D(11,7,12,5) -179.9995 estimate D2E/DX2 ! ! D8 D(11,7,12,9) 0.0131 estimate D2E/DX2 ! ! D9 D(2,8,10,1) -0.052 estimate D2E/DX2 ! ! D10 D(2,8,10,9) 179.9532 estimate D2E/DX2 ! ! D11 D(11,8,10,1) -179.9729 estimate D2E/DX2 ! ! D12 D(11,8,10,9) 0.0323 estimate D2E/DX2 ! ! D13 D(2,8,11,3) 0.041 estimate D2E/DX2 ! ! D14 D(2,8,11,7) -179.9777 estimate D2E/DX2 ! ! D15 D(10,8,11,3) 179.9619 estimate D2E/DX2 ! ! D16 D(10,8,11,7) -0.0568 estimate D2E/DX2 ! ! D17 D(6,9,10,1) -0.0056 estimate D2E/DX2 ! ! D18 D(6,9,10,8) 179.9892 estimate D2E/DX2 ! ! D19 D(12,9,10,1) -179.9798 estimate D2E/DX2 ! ! D20 D(12,9,10,8) 0.0149 estimate D2E/DX2 ! ! D21 D(6,9,12,5) 0.0007 estimate D2E/DX2 ! ! D22 D(6,9,12,7) 179.9881 estimate D2E/DX2 ! ! D23 D(10,9,12,5) 179.975 estimate D2E/DX2 ! ! D24 D(10,9,12,7) -0.0376 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 -1.182834 -1.456193 0.000450 2 1 0 1.311593 -1.456389 0.001315 3 1 0 2.559303 0.703955 0.000634 4 1 0 1.312169 2.864527 -0.001258 5 1 0 -1.182978 2.864587 -0.002631 6 1 0 -2.430061 0.704283 -0.000862 7 5 0 0.761969 1.912384 -0.001199 8 5 0 0.762085 -0.503876 0.000000 9 5 0 -1.330457 0.704100 -0.000682 10 7 0 -0.633075 -0.503876 0.000000 11 7 0 1.459623 0.703875 0.000000 12 7 0 -0.632856 1.912306 -0.001678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.494427 0.000000 3 H 4.320860 2.494768 0.000000 4 H 4.989355 4.320917 2.494678 0.000000 5 H 4.320781 4.989362 4.321228 2.495147 0.000000 6 H 2.494641 4.320704 4.989364 4.320988 2.494420 7 B 3.889675 3.413316 2.165806 1.099680 2.165528 8 B 2.165553 1.099655 2.165375 3.413024 3.889707 9 B 2.165331 3.412938 3.889760 3.413344 2.165516 10 N 1.099610 2.165414 3.413229 3.889745 3.413055 11 N 3.412986 2.165330 1.099680 2.165678 3.413506 12 N 3.413102 3.889601 3.413209 2.165606 1.099761 6 7 8 9 10 6 H 0.000000 7 B 3.412999 0.000000 8 B 3.413128 2.416260 0.000000 9 B 1.099604 2.416236 2.416183 0.000000 10 N 2.165365 2.790065 1.395160 1.394829 0.000000 11 N 3.889684 1.395427 1.394712 2.790080 2.416205 12 N 2.165471 1.394825 2.789946 1.395138 2.416183 11 12 11 N 0.000000 12 N 2.416356 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): 5.5035910 5.5032328 2.7517061 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 201.4996897819 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=3461272. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.313820061 A.U. after 12 cycles Convg = 0.7749D-08 -V/T = 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.23834 -14.23831 -14.23826 -6.68588 -6.68566 Alpha occ. eigenvalues -- -6.68561 -0.89679 -0.83133 -0.83131 -0.54658 Alpha occ. eigenvalues -- -0.53063 -0.53060 -0.44295 -0.43652 -0.43652 Alpha occ. eigenvalues -- -0.39070 -0.37152 -0.31609 -0.31602 -0.27749 Alpha occ. eigenvalues -- -0.27745 Alpha virt. eigenvalues -- 0.04091 0.04097 0.07393 0.12017 0.12022 Alpha virt. eigenvalues -- 0.14491 0.21729 0.23825 0.23829 0.26588 Alpha virt. eigenvalues -- 0.32410 0.32413 0.37748 0.37962 0.37966 Alpha virt. eigenvalues -- 0.44385 0.44387 0.45659 0.50935 0.50939 Alpha virt. eigenvalues -- 0.52296 0.65453 0.65459 0.78097 0.83585 Alpha virt. eigenvalues -- 1.00073 1.00078 1.00790 1.06661 1.06670 Alpha virt. eigenvalues -- 1.15577 1.15578 1.24958 1.24961 1.28244 Alpha virt. eigenvalues -- 1.28854 1.52561 1.52570 1.55149 1.58893 Alpha virt. eigenvalues -- 1.72216 1.72223 2.58780 2.58787 2.64918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.435672 -0.005191 -0.000042 0.000005 -0.000042 -0.005193 2 H -0.005191 0.688708 -0.005194 -0.000091 0.000005 -0.000091 3 H -0.000042 -0.005194 0.435689 -0.005184 -0.000042 0.000005 4 H 0.000005 -0.000091 -0.005184 0.688701 -0.005191 -0.000091 5 H -0.000042 0.000005 -0.000042 -0.005191 0.435722 -0.005192 6 H -0.005193 -0.000091 0.000005 -0.000091 -0.005192 0.688640 7 B 0.000685 0.003828 -0.023450 0.407938 -0.023461 0.003821 8 B -0.023453 0.407969 -0.023472 0.003821 0.000685 0.003826 9 B -0.023475 0.003825 0.000685 0.003821 -0.023468 0.407970 10 N 0.322235 -0.039410 0.001286 0.000042 0.001285 -0.039402 11 N 0.001284 -0.039408 0.322219 -0.039393 0.001285 0.000042 12 N 0.001286 0.000042 0.001283 -0.039383 0.322204 -0.039401 7 8 9 10 11 12 1 H 0.000685 -0.023453 -0.023475 0.322235 0.001284 0.001286 2 H 0.003828 0.407969 0.003825 -0.039410 -0.039408 0.000042 3 H -0.023450 -0.023472 0.000685 0.001286 0.322219 0.001283 4 H 0.407938 0.003821 0.003821 0.000042 -0.039393 -0.039383 5 H -0.023461 0.000685 -0.023468 0.001285 0.001285 0.322204 6 H 0.003821 0.003826 0.407970 -0.039402 0.000042 -0.039401 7 B 3.439880 -0.027831 -0.027805 -0.006820 0.392834 0.393010 8 B -0.027831 3.439927 -0.027825 0.392833 0.392989 -0.006807 9 B -0.027805 -0.027825 3.440024 0.393016 -0.006818 0.392840 10 N -0.006820 0.392833 0.393016 6.772362 -0.024436 -0.024455 11 N 0.392834 0.392989 -0.006818 -0.024436 6.772405 -0.024441 12 N 0.393010 -0.006807 0.392840 -0.024455 -0.024441 6.772371 Mulliken atomic charges: 1 1 H 0.296228 2 H -0.014993 3 H 0.296215 4 H -0.014996 5 H 0.296209 6 H -0.014934 7 B 0.467371 8 B 0.467338 9 B 0.467210 10 N -0.748538 11 N -0.748563 12 N -0.748548 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.452375 8 B 0.452345 9 B 0.452277 10 N -0.452309 11 N -0.452348 12 N -0.452340 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 534.5432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0013 Z= -0.0007 Tot= 0.0015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6280 YY= -32.6274 ZZ= -37.0000 XY= -0.0001 XZ= 0.0022 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4571 YY= 1.4577 ZZ= -2.9149 XY= -0.0001 XZ= 0.0022 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6303 YYY= -68.9214 ZZZ= 0.0620 XYY= -19.0578 XXY= -22.9735 XXZ= 0.0259 XZZ= -2.3883 YZZ= -26.0533 YYZ= 0.0054 XYZ= 0.0132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.6857 YYYY= -375.3167 ZZZZ= -36.2639 XXXY= 7.4832 XXXZ= -0.0121 YYYX= -40.2553 YYYZ= 0.0697 ZZZX= -0.0336 ZZZY= 0.1311 XXYY= -111.2480 XXZZ= -59.5191 YYZZ= -77.7077 XXYZ= 0.0375 YYXZ= 0.0226 ZZXY= -1.6806 N-N= 2.014996897819D+02 E-N=-9.641715579414D+02 KE= 2.395021870842D+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 0.026972450 0.046723268 -0.000018511 2 1 0.029717598 -0.051492892 0.000016870 3 1 -0.053989831 -0.000007103 -0.000035062 4 1 0.029709296 0.051464670 -0.000025395 5 1 0.027032980 -0.046766344 0.000054387 6 1 -0.059485669 0.000009033 0.000005653 7 5 0.004824322 0.007591462 0.000026305 8 5 0.004397658 -0.008035065 0.000097440 9 5 -0.009080283 0.000130815 -0.000043958 10 7 -0.036770174 -0.063972800 0.000001456 11 7 0.073765179 0.000451593 -0.000010577 12 7 -0.037093526 0.063903362 -0.000068608 ------------------------------------------------------------------- Cartesian Forces: Max 0.073765179 RMS 0.031596739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059485668 RMS 0.024507003 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.33709 0.33718 Eigenvalues --- 0.33718 0.33720 0.33725 0.33726 0.42106 Eigenvalues --- 0.42123 0.46412 0.46453 0.46466 0.46497 RFO step: Lambda=-7.35464328D-02 EMin= 2.28422329D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.725 Iteration 1 RMS(Cart)= 0.05105112 RMS(Int)= 0.00029380 Iteration 2 RMS(Cart)= 0.00028790 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07796 -0.05395 0.00000 -0.09526 -0.09526 1.98270 R2 2.07805 0.05945 0.00000 0.10499 0.10499 2.18303 R3 2.07809 -0.05399 0.00000 -0.09535 -0.09535 1.98275 R4 2.07809 0.05942 0.00000 0.10494 0.10494 2.18304 R5 2.07825 -0.05402 0.00000 -0.09542 -0.09542 1.98283 R6 2.07795 0.05949 0.00000 0.10503 0.10503 2.18298 R7 2.63697 0.04387 0.00000 0.05921 0.05921 2.69618 R8 2.63584 0.04430 0.00000 0.05968 0.05968 2.69551 R9 2.63647 0.04412 0.00000 0.05951 0.05951 2.69598 R10 2.63562 0.04437 0.00000 0.05975 0.05975 2.69538 R11 2.63584 0.04428 0.00000 0.05966 0.05966 2.69550 R12 2.63643 0.04412 0.00000 0.05949 0.05949 2.69592 A1 2.09407 0.00618 0.00000 0.01531 0.01531 2.10938 A2 2.09483 0.00613 0.00000 0.01514 0.01515 2.10997 A3 2.09429 -0.01231 0.00000 -0.03046 -0.03046 2.06383 A4 2.09406 0.00620 0.00000 0.01531 0.01531 2.10937 A5 2.09458 0.00618 0.00000 0.01525 0.01525 2.10983 A6 2.09455 -0.01237 0.00000 -0.03056 -0.03056 2.06399 A7 2.09453 0.00619 0.00000 0.01528 0.01528 2.10982 A8 2.09426 0.00619 0.00000 0.01529 0.01529 2.10954 A9 2.09440 -0.01238 0.00000 -0.03057 -0.03057 2.06383 A10 2.09435 -0.00617 0.00000 -0.01526 -0.01526 2.07908 A11 2.09447 -0.00617 0.00000 -0.01527 -0.01527 2.07920 A12 2.09437 0.01234 0.00000 0.03053 0.03053 2.12490 A13 2.09427 -0.00618 0.00000 -0.01525 -0.01525 2.07902 A14 2.09462 -0.00619 0.00000 -0.01527 -0.01527 2.07934 A15 2.09429 0.01236 0.00000 0.03053 0.03053 2.12482 A16 2.09459 -0.00619 0.00000 -0.01531 -0.01531 2.07929 A17 2.09411 -0.00616 0.00000 -0.01521 -0.01521 2.07890 A18 2.09448 0.01236 0.00000 0.03052 0.03052 2.12500 D1 -0.00026 0.00001 0.00000 0.00005 0.00005 -0.00022 D2 -3.14153 0.00000 0.00000 -0.00001 -0.00002 -3.14155 D3 -3.14132 -0.00001 0.00000 -0.00008 -0.00009 -3.14141 D4 0.00060 -0.00002 0.00000 -0.00015 -0.00015 0.00045 D5 0.00054 -0.00001 0.00000 -0.00010 -0.00010 0.00044 D6 -3.14083 -0.00002 0.00000 -0.00015 -0.00015 -3.14098 D7 -3.14158 0.00001 0.00000 0.00003 0.00003 -3.14155 D8 0.00023 0.00000 0.00000 -0.00001 -0.00002 0.00021 D9 -0.00091 0.00003 0.00000 0.00021 0.00021 -0.00070 D10 3.14078 0.00002 0.00000 0.00020 0.00020 3.14097 D11 -3.14112 -0.00002 0.00000 -0.00015 -0.00014 -3.14126 D12 0.00056 -0.00002 0.00000 -0.00016 -0.00016 0.00041 D13 0.00072 -0.00002 0.00000 -0.00017 -0.00017 0.00054 D14 -3.14120 -0.00002 0.00000 -0.00011 -0.00011 -3.14131 D15 3.14093 0.00003 0.00000 0.00018 0.00018 3.14111 D16 -0.00099 0.00003 0.00000 0.00024 0.00024 -0.00075 D17 -0.00010 0.00001 0.00000 0.00007 0.00007 -0.00003 D18 3.14140 0.00001 0.00000 0.00008 0.00008 3.14148 D19 -3.14124 -0.00001 0.00000 -0.00006 -0.00005 -3.14130 D20 0.00026 -0.00001 0.00000 -0.00005 -0.00004 0.00022 D21 0.00001 -0.00001 0.00000 -0.00005 -0.00005 -0.00004 D22 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 D23 3.14116 0.00001 0.00000 0.00008 0.00007 3.14123 D24 -0.00066 0.00002 0.00000 0.00012 0.00012 -0.00053 Item Value Threshold Converged? Maximum Force 0.059486 0.000450 NO RMS Force 0.024507 0.000300 NO Maximum Displacement 0.188089 0.001800 NO RMS Displacement 0.051134 0.001200 NO Predicted change in Energy=-3.730868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.167016 -1.428821 0.000424 2 1 0 1.361339 -1.542536 0.001377 3 1 0 2.527623 0.704068 0.000532 4 1 0 1.361892 2.950607 -0.001325 5 1 0 -1.167042 2.837145 -0.002557 6 1 0 -2.529593 0.704330 -0.000943 7 5 0 0.783985 1.950336 -0.001177 8 5 0 0.784020 -0.541928 0.000144 9 5 0 -1.374409 0.704126 -0.000742 10 7 0 -0.642463 -0.520157 0.000018 11 7 0 1.478398 0.703970 -0.000003 12 7 0 -0.642252 1.928541 -0.001659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.530911 0.000000 3 H 4.266095 2.531294 0.000000 4 H 5.057150 4.493144 2.530982 0.000000 5 H 4.265966 5.057107 4.266213 2.531479 0.000000 6 H 2.531196 4.493080 5.057216 4.493264 2.530898 7 B 3.901936 3.540268 2.143235 1.155214 2.143115 8 B 2.143157 1.155212 2.143048 3.540020 3.901895 9 B 2.143006 3.540030 3.902032 3.540343 2.143076 10 N 1.049202 2.249552 3.398260 4.007948 3.398039 11 N 3.398090 2.249554 1.049225 2.249656 3.398351 12 N 3.398126 4.007838 3.398153 2.249714 1.049269 6 7 8 9 10 6 H 0.000000 7 B 3.540104 0.000000 8 B 3.540225 2.492264 0.000000 9 B 1.155184 2.492330 2.492282 0.000000 10 N 2.249585 2.852734 1.426649 1.426400 0.000000 11 N 4.007991 1.426757 1.426332 2.852808 2.448783 12 N 2.249611 1.426404 2.852626 1.426621 2.448699 11 12 11 N 0.000000 12 N 2.448823 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): 5.2909744 5.2905570 2.6453829 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.9442400365 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=3461272. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.350466414 A.U. after 12 cycles Convg = 0.7518D-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 0.011814460 0.020482738 -0.000005359 2 1 0.010688042 -0.018506564 -0.000013340 3 1 -0.023669832 -0.000010750 -0.000014495 4 1 0.010668883 0.018510084 -0.000018170 5 1 0.011852283 -0.020508892 0.000027173 6 1 -0.021381690 0.000000007 0.000005267 7 5 0.001989820 0.003054921 0.000028228 8 5 0.001762167 -0.003287600 0.000090144 9 5 -0.003688366 0.000076666 -0.000038449 10 7 -0.014395034 -0.025117973 -0.000010100 11 7 0.028948260 0.000216429 -0.000027764 12 7 -0.014588995 0.025090936 -0.000023133 ------------------------------------------------------------------- Cartesian Forces: Max 0.028948260 RMS 0.012483577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023687379 RMS 0.009296420 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-3.73D-02 R= 9.82D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.82D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22205 0.32376 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.35080 0.42263 Eigenvalues --- 0.42280 0.46441 0.46461 0.46467 0.47465 RFO step: Lambda=-3.82547452D-04 EMin= 2.28422343D-02 Quartic linear search produced a step of 0.64914. Iteration 1 RMS(Cart)= 0.03281373 RMS(Int)= 0.00012271 Iteration 2 RMS(Cart)= 0.00012784 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98270 -0.02365 -0.06184 -0.01582 -0.07765 1.90505 R2 2.18303 0.02137 0.06815 -0.00546 0.06269 2.24572 R3 1.98275 -0.02367 -0.06189 -0.01586 -0.07776 1.90499 R4 2.18304 0.02136 0.06812 -0.00544 0.06268 2.24572 R5 1.98283 -0.02369 -0.06194 -0.01590 -0.07784 1.90499 R6 2.18298 0.02138 0.06818 -0.00547 0.06271 2.24569 R7 2.69618 0.01513 0.03843 -0.00568 0.03275 2.72893 R8 2.69551 0.01533 0.03874 -0.00555 0.03319 2.72870 R9 2.69598 0.01523 0.03863 -0.00568 0.03295 2.72892 R10 2.69538 0.01536 0.03879 -0.00553 0.03325 2.72863 R11 2.69550 0.01532 0.03873 -0.00555 0.03318 2.72868 R12 2.69592 0.01523 0.03862 -0.00566 0.03296 2.72888 A1 2.10938 0.00247 0.00994 0.00128 0.01122 2.12060 A2 2.10997 0.00242 0.00983 0.00099 0.01083 2.12080 A3 2.06383 -0.00490 -0.01977 -0.00228 -0.02205 2.04178 A4 2.10937 0.00247 0.00994 0.00123 0.01117 2.12054 A5 2.10983 0.00245 0.00990 0.00111 0.01101 2.12083 A6 2.06399 -0.00493 -0.01983 -0.00234 -0.02218 2.04181 A7 2.10982 0.00246 0.00992 0.00109 0.01101 2.12083 A8 2.10954 0.00246 0.00992 0.00117 0.01109 2.12063 A9 2.06383 -0.00492 -0.01984 -0.00226 -0.02211 2.04172 A10 2.07908 -0.00245 -0.00991 -0.00107 -0.01098 2.06810 A11 2.07920 -0.00247 -0.00991 -0.00124 -0.01115 2.06805 A12 2.12490 0.00491 0.01982 0.00231 0.02213 2.14703 A13 2.07902 -0.00245 -0.00990 -0.00109 -0.01099 2.06803 A14 2.07934 -0.00247 -0.00992 -0.00124 -0.01115 2.06819 A15 2.12482 0.00492 0.01982 0.00233 0.02214 2.14697 A16 2.07929 -0.00246 -0.00994 -0.00113 -0.01106 2.06823 A17 2.07890 -0.00245 -0.00988 -0.00112 -0.01099 2.06791 A18 2.12500 0.00491 0.01981 0.00224 0.02206 2.14705 D1 -0.00022 0.00000 0.00003 0.00017 0.00020 -0.00002 D2 -3.14155 0.00000 -0.00001 -0.00008 -0.00010 3.14154 D3 -3.14141 -0.00001 -0.00006 -0.00031 -0.00036 3.14141 D4 0.00045 -0.00001 -0.00010 -0.00056 -0.00066 -0.00022 D5 0.00044 -0.00001 -0.00007 -0.00042 -0.00049 -0.00005 D6 -3.14098 -0.00001 -0.00010 -0.00061 -0.00072 3.14149 D7 -3.14155 0.00000 0.00002 0.00006 0.00007 -3.14148 D8 0.00021 0.00000 -0.00001 -0.00014 -0.00016 0.00006 D9 -0.00070 0.00002 0.00014 0.00078 0.00092 0.00022 D10 3.14097 0.00002 0.00013 0.00073 0.00086 -3.14135 D11 -3.14126 -0.00001 -0.00009 -0.00046 -0.00054 3.14138 D12 0.00041 -0.00001 -0.00010 -0.00051 -0.00060 -0.00019 D13 0.00054 -0.00002 -0.00011 -0.00062 -0.00073 -0.00019 D14 -3.14131 -0.00001 -0.00007 -0.00037 -0.00043 3.14144 D15 3.14111 0.00002 0.00012 0.00062 0.00073 -3.14135 D16 -0.00075 0.00002 0.00016 0.00087 0.00103 0.00028 D17 -0.00003 0.00001 0.00004 0.00021 0.00026 0.00023 D18 3.14148 0.00001 0.00005 0.00027 0.00032 -3.14138 D19 -3.14130 -0.00001 -0.00004 -0.00020 -0.00023 -3.14153 D20 0.00022 0.00000 -0.00003 -0.00015 -0.00017 0.00004 D21 -0.00004 0.00000 -0.00003 -0.00013 -0.00016 -0.00020 D22 3.14138 0.00000 0.00000 0.00006 0.00007 3.14145 D23 3.14123 0.00001 0.00005 0.00029 0.00033 3.14156 D24 -0.00053 0.00001 0.00008 0.00048 0.00056 0.00003 Item Value Threshold Converged? Maximum Force 0.023687 0.000450 NO RMS Force 0.009296 0.000300 NO Maximum Displacement 0.112812 0.001800 NO RMS Displacement 0.032855 0.001200 NO Predicted change in Energy=-6.393723D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.150419 -1.399938 0.000392 2 1 0 1.391252 -1.594242 0.001344 3 1 0 2.494251 0.704071 0.000167 4 1 0 1.391632 3.002326 -0.001540 5 1 0 -1.150291 2.808256 -0.002272 6 1 0 -2.589291 0.704342 -0.001276 7 5 0 0.797309 1.973231 -0.001002 8 5 0 0.797264 -0.564952 0.000709 9 5 0 -1.400923 0.704176 -0.000992 10 7 0 -0.646319 -0.526914 0.000083 11 7 0 1.486173 0.704037 -0.000032 12 7 0 -0.646157 1.935290 -0.001494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.549088 0.000000 3 H 4.208381 2.549284 0.000000 4 H 5.083498 4.596569 2.549069 0.000000 5 H 4.208194 5.083448 4.208359 2.549320 0.000000 6 H 2.549186 4.596544 5.083542 4.596572 2.548955 7 B 3.895115 3.616579 2.119052 1.188384 2.119059 8 B 2.119120 1.188386 2.119006 3.616456 3.895062 9 B 2.118974 3.616487 3.895174 3.616608 2.118954 10 N 1.008111 2.300193 3.373204 4.075388 3.373033 11 N 3.373178 2.300239 1.008078 2.300233 3.373231 12 N 3.373134 4.075371 3.373140 2.300250 1.008077 6 7 8 9 10 6 H 0.000000 7 B 3.616509 0.000000 8 B 3.616609 2.538184 0.000000 9 B 1.188368 2.538252 2.538250 0.000000 10 N 2.300246 2.887004 1.444085 1.443957 0.000000 11 N 4.075464 1.444088 1.443929 2.887096 2.462268 12 N 2.300217 1.443965 2.886985 1.444061 2.462205 11 12 11 N 0.000000 12 N 2.462280 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): 5.1844286 5.1840771 2.5921264 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.3126207649 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=3461272. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 100 IAlg= 4 N= 66 NDim= 66 NE2= 25778418 trying DSYEV. SCF Done: E(RB3LYP) = -241.356616267 A.U. after 11 cycles Convg = 0.6712D-08 -V/T = 2.0103 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 -0.004700825 -0.008125046 0.000006716 2 1 0.001502029 -0.002589502 0.000015212 3 1 0.009408689 -0.000004932 0.000006299 4 1 0.001490932 0.002595856 0.000002115 5 1 -0.004709291 0.008155984 -0.000004252 6 1 -0.002996745 -0.000004258 -0.000009045 7 5 -0.001036046 -0.001931380 -0.000015803 8 5 -0.001126699 0.001856546 -0.000044734 9 5 0.002184937 0.000035174 0.000015195 10 7 0.003912905 0.006694368 0.000005310 11 7 -0.007785388 0.000067604 0.000016278 12 7 0.003855503 -0.006750416 0.000006707 ------------------------------------------------------------------- Cartesian Forces: Max 0.009408689 RMS 0.003680701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009417936 RMS 0.002363531 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -6.15D-03 DEPred=-6.39D-03 R= 9.62D-01 SS= 1.41D+00 RLast= 2.02D-01 DXNew= 8.4853D-01 6.0660D-01 Trust test= 9.62D-01 RLast= 2.02D-01 DXMaxT set to 6.07D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21966 0.22000 0.22000 0.30538 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.40857 0.42346 Eigenvalues --- 0.42363 0.44972 0.46442 0.46462 0.46467 RFO step: Lambda=-6.36098710D-04 EMin= 2.28422291D-02 Quartic linear search produced a step of -0.09272. Iteration 1 RMS(Cart)= 0.00720432 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90505 0.00939 0.00720 0.01566 0.02286 1.92791 R2 2.24572 0.00299 -0.00581 0.01637 0.01056 2.25628 R3 1.90499 0.00941 0.00721 0.01571 0.02292 1.92791 R4 2.24572 0.00299 -0.00581 0.01637 0.01056 2.25628 R5 1.90499 0.00942 0.00722 0.01573 0.02295 1.92794 R6 2.24569 0.00300 -0.00581 0.01638 0.01057 2.25626 R7 2.72893 0.00118 -0.00304 0.00659 0.00355 2.73248 R8 2.72870 0.00124 -0.00308 0.00677 0.00369 2.73239 R9 2.72892 0.00120 -0.00305 0.00665 0.00360 2.73252 R10 2.72863 0.00125 -0.00308 0.00678 0.00370 2.73233 R11 2.72868 0.00124 -0.00308 0.00675 0.00368 2.73236 R12 2.72888 0.00120 -0.00306 0.00666 0.00360 2.73248 A1 2.12060 -0.00012 -0.00104 0.00103 -0.00001 2.12059 A2 2.12080 -0.00013 -0.00100 0.00089 -0.00012 2.12069 A3 2.04178 0.00025 0.00204 -0.00192 0.00013 2.04191 A4 2.12054 -0.00011 -0.00104 0.00103 -0.00001 2.12053 A5 2.12083 -0.00013 -0.00102 0.00092 -0.00010 2.12073 A6 2.04181 0.00024 0.00206 -0.00195 0.00011 2.04192 A7 2.12083 -0.00013 -0.00102 0.00092 -0.00010 2.12073 A8 2.12063 -0.00012 -0.00103 0.00099 -0.00004 2.12060 A9 2.04172 0.00025 0.00205 -0.00192 0.00013 2.04186 A10 2.06810 0.00013 0.00102 -0.00091 0.00011 2.06821 A11 2.06805 0.00012 0.00103 -0.00102 0.00002 2.06807 A12 2.14703 -0.00025 -0.00205 0.00193 -0.00012 2.14691 A13 2.06803 0.00013 0.00102 -0.00094 0.00008 2.06811 A14 2.06819 0.00012 0.00103 -0.00101 0.00002 2.06821 A15 2.14697 -0.00024 -0.00205 0.00195 -0.00011 2.14686 A16 2.06823 0.00012 0.00103 -0.00096 0.00006 2.06829 A17 2.06791 0.00012 0.00102 -0.00094 0.00007 2.06798 A18 2.14705 -0.00025 -0.00204 0.00191 -0.00014 2.14691 D1 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 D2 3.14154 0.00000 0.00001 0.00002 0.00003 3.14157 D3 3.14141 0.00001 0.00003 0.00016 0.00019 -3.14158 D4 -0.00022 0.00001 0.00006 0.00016 0.00022 0.00000 D5 -0.00005 0.00000 0.00005 0.00002 0.00006 0.00002 D6 3.14149 0.00000 0.00007 0.00006 0.00013 -3.14157 D7 -3.14148 0.00000 -0.00001 -0.00011 -0.00012 3.14158 D8 0.00006 0.00000 0.00001 -0.00007 -0.00006 0.00000 D9 0.00022 -0.00001 -0.00009 -0.00012 -0.00021 0.00001 D10 -3.14135 -0.00001 -0.00008 -0.00016 -0.00025 -3.14159 D11 3.14138 0.00001 0.00005 0.00018 0.00023 -3.14158 D12 -0.00019 0.00001 0.00006 0.00014 0.00019 0.00000 D13 -0.00019 0.00001 0.00007 0.00011 0.00018 -0.00001 D14 3.14144 0.00000 0.00004 0.00011 0.00015 3.14159 D15 -3.14135 -0.00001 -0.00007 -0.00019 -0.00026 3.14158 D16 0.00028 -0.00001 -0.00010 -0.00019 -0.00028 0.00000 D17 0.00023 -0.00001 -0.00002 -0.00016 -0.00019 0.00005 D18 -3.14138 0.00000 -0.00003 -0.00012 -0.00015 -3.14153 D19 -3.14153 0.00000 0.00002 -0.00010 -0.00008 3.14158 D20 0.00004 0.00000 0.00002 -0.00006 -0.00004 0.00000 D21 -0.00020 0.00000 0.00001 0.00013 0.00015 -0.00005 D22 3.14145 0.00000 -0.00001 0.00009 0.00008 3.14153 D23 3.14156 0.00000 -0.00003 0.00007 0.00004 -3.14159 D24 0.00003 0.00000 -0.00005 0.00002 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.009418 0.000450 NO RMS Force 0.002364 0.000300 NO Maximum Displacement 0.026588 0.001800 NO RMS Displacement 0.007204 0.001200 NO Predicted change in Energy=-3.862138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.157480 -1.412086 0.000473 2 1 0 1.395033 -1.600726 0.001389 3 1 0 2.508321 0.704055 0.000285 4 1 0 1.395361 3.008818 -0.001529 5 1 0 -1.157335 2.820464 -0.002236 6 1 0 -2.596780 0.704321 -0.001284 7 5 0 0.798285 1.974859 -0.001082 8 5 0 0.798204 -0.566623 0.000542 9 5 0 -1.402820 0.704188 -0.000965 10 7 0 -0.647285 -0.528613 0.000059 11 7 0 1.488113 0.704051 -0.000049 12 7 0 -0.647137 1.936976 -0.001515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.559474 0.000000 3 H 4.232747 2.559575 0.000000 4 H 5.105036 4.609545 2.559418 0.000000 5 H 4.232551 5.105048 4.232756 2.559635 0.000000 6 H 2.559447 4.609536 5.105102 4.609544 2.559309 7 B 3.911064 3.625041 2.130533 1.193972 2.130609 8 B 2.130612 1.193975 2.130521 3.624966 3.911073 9 B 2.130449 3.624999 3.911141 3.625070 2.130466 10 N 1.020208 2.306619 3.387819 4.084828 3.387694 11 N 3.387802 2.306656 1.020208 2.306633 3.387861 12 N 3.387723 4.084825 3.387774 2.306652 1.020222 6 7 8 9 10 6 H 0.000000 7 B 3.625015 0.000000 8 B 3.625082 2.541483 0.000000 9 B 1.193961 2.541548 2.541548 0.000000 10 N 2.306656 2.890856 1.445988 1.445902 0.000000 11 N 4.084894 1.445967 1.445886 2.890933 2.465641 12 N 2.306631 1.445918 2.890851 1.445967 2.465589 11 12 11 N 0.000000 12 N 2.465644 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): 5.1646777 5.1643607 2.5822596 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.8286399643 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=3461272. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.356959636 A.U. after 10 cycles Convg = 0.5509D-08 -V/T = 2.0107 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 0.000520690 0.000906781 -0.000000537 2 1 0.000131549 -0.000218520 0.000000405 3 1 -0.001053104 -0.000003554 -0.000000613 4 1 0.000124534 0.000223422 -0.000001006 5 1 0.000531412 -0.000914182 0.000000864 6 1 -0.000256522 -0.000003592 -0.000002299 7 5 -0.000243926 -0.000486857 0.000002273 8 5 -0.000293864 0.000451450 -0.000000816 9 5 0.000543367 0.000024198 0.000004704 10 7 -0.000305979 -0.000577689 -0.000000862 11 7 0.000656958 0.000032450 -0.000000131 12 7 -0.000355115 0.000566093 -0.000001981 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053104 RMS 0.000398119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001057412 RMS 0.000279445 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.43D-04 DEPred=-3.86D-04 R= 8.89D-01 SS= 1.41D+00 RLast= 4.46D-02 DXNew= 1.0202D+00 1.3382D-01 Trust test= 8.89D-01 RLast= 4.46D-02 DXMaxT set to 6.07D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21921 0.22000 0.22000 0.29118 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42355 0.42372 Eigenvalues --- 0.45130 0.46441 0.46458 0.46467 0.46680 RFO step: Lambda=-2.94381001D-06 EMin= 2.28422237D-02 Quartic linear search produced a step of -0.08808. Iteration 1 RMS(Cart)= 0.00076239 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92791 -0.00105 -0.00201 -0.00028 -0.00230 1.92562 R2 2.25628 0.00026 -0.00093 0.00159 0.00066 2.25694 R3 1.92791 -0.00105 -0.00202 -0.00030 -0.00232 1.92560 R4 2.25628 0.00026 -0.00093 0.00159 0.00066 2.25694 R5 1.92794 -0.00106 -0.00202 -0.00031 -0.00233 1.92561 R6 2.25626 0.00026 -0.00093 0.00159 0.00066 2.25692 R7 2.73248 -0.00036 -0.00031 -0.00044 -0.00075 2.73173 R8 2.73239 -0.00032 -0.00033 -0.00036 -0.00068 2.73171 R9 2.73252 -0.00035 -0.00032 -0.00042 -0.00074 2.73178 R10 2.73233 -0.00032 -0.00033 -0.00035 -0.00068 2.73165 R11 2.73236 -0.00033 -0.00032 -0.00036 -0.00068 2.73168 R12 2.73248 -0.00035 -0.00032 -0.00042 -0.00073 2.73175 A1 2.12059 0.00002 0.00000 0.00006 0.00006 2.12065 A2 2.12069 0.00001 0.00001 0.00000 0.00001 2.12070 A3 2.04191 -0.00004 -0.00001 -0.00006 -0.00007 2.04184 A4 2.12053 0.00002 0.00000 0.00007 0.00007 2.12060 A5 2.12073 0.00001 0.00001 0.00000 0.00001 2.12074 A6 2.04192 -0.00004 -0.00001 -0.00007 -0.00008 2.04184 A7 2.12073 0.00001 0.00001 0.00000 0.00001 2.12074 A8 2.12060 0.00002 0.00000 0.00005 0.00006 2.12066 A9 2.04186 -0.00004 -0.00001 -0.00005 -0.00007 2.04179 A10 2.06821 -0.00002 -0.00001 -0.00001 -0.00002 2.06819 A11 2.06807 -0.00002 0.00000 -0.00005 -0.00005 2.06802 A12 2.14691 0.00004 0.00001 0.00006 0.00007 2.14698 A13 2.06811 -0.00002 -0.00001 -0.00001 -0.00002 2.06809 A14 2.06821 -0.00002 0.00000 -0.00006 -0.00006 2.06815 A15 2.14686 0.00004 0.00001 0.00007 0.00008 2.14694 A16 2.06829 -0.00002 -0.00001 -0.00004 -0.00005 2.06824 A17 2.06798 -0.00001 -0.00001 -0.00001 -0.00002 2.06797 A18 2.14691 0.00003 0.00001 0.00005 0.00007 2.14698 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D3 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14158 D4 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 D5 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D6 -3.14157 0.00000 -0.00001 0.00000 -0.00002 -3.14158 D7 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14158 D8 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D9 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00000 D10 -3.14159 0.00000 0.00002 -0.00003 0.00000 3.14159 D11 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14159 D12 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D13 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 D14 3.14159 0.00000 -0.00001 0.00001 0.00000 3.14159 D15 3.14158 0.00000 0.00002 -0.00001 0.00002 -3.14159 D16 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 D17 0.00005 0.00000 0.00002 -0.00006 -0.00004 0.00001 D18 -3.14153 0.00000 0.00001 -0.00006 -0.00004 -3.14158 D19 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14158 D20 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D21 -0.00005 0.00000 -0.00001 0.00005 0.00004 -0.00002 D22 3.14153 0.00000 -0.00001 0.00005 0.00004 3.14157 D23 -3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14157 D24 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.001057 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.003085 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-4.548208D-06 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 4.229935 2.558831 0.000000 4 H 5.103418 4.609532 2.558728 0.000000 5 H 4.229743 5.103413 4.229929 2.558899 0.000000 6 H 2.558718 4.609532 5.103463 4.609536 2.558624 7 B 3.909097 3.624749 2.129178 1.194321 2.129263 8 B 2.129271 1.194322 2.129175 3.624703 3.909091 9 B 2.129115 3.624735 3.909153 3.624780 2.129116 10 N 1.018993 2.306606 3.385979 4.084426 3.385874 11 N 3.385991 2.306631 1.018982 2.306612 3.386014 12 N 3.385902 4.084423 3.385949 2.306629 1.018990 6 7 8 9 10 6 H 0.000000 7 B 3.624750 0.000000 8 B 3.624791 2.540873 0.000000 9 B 1.194310 2.540935 2.540934 0.000000 10 N 2.306633 2.890104 1.445598 1.445540 0.000000 11 N 4.084481 1.445571 1.445527 2.890171 2.464945 12 N 2.306615 1.445557 2.890101 1.445579 2.464900 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): 5.1674695 5.1671834 2.5836632 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.8881170260 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 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=3461272. SCF Done: E(RB3LYP) = -241.356964580 A.U. after 7 cycles Convg = 0.6354D-08 -V/T = 2.0107 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 0.000014093 0.000028407 0.000000261 2 1 0.000050243 -0.000081022 0.000000237 3 1 -0.000030102 -0.000002250 0.000000133 4 1 0.000045613 0.000084130 0.000000103 5 1 0.000016159 -0.000024889 0.000000541 6 1 -0.000095972 -0.000002352 -0.000000082 7 5 -0.000074290 -0.000164393 -0.000001016 8 5 -0.000103152 0.000145037 -0.000000958 9 5 0.000179614 0.000014826 -0.000001423 10 7 0.000003964 -0.000021766 0.000000657 11 7 0.000014829 0.000017177 0.000000549 12 7 -0.000020997 0.000007096 0.000000997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179614 RMS 0.000059736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095972 RMS 0.000029753 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.94D-06 DEPred=-4.55D-06 R= 1.09D+00 SS= 1.41D+00 RLast= 4.52D-03 DXNew= 1.0202D+00 1.3570D-02 Trust test= 1.09D+00 RLast= 4.52D-03 DXMaxT set to 6.07D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02284 0.02286 0.02286 0.02287 0.02287 Eigenvalues --- 0.02287 0.02288 0.02289 0.02289 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21919 0.22000 0.22000 0.27756 0.33712 Eigenvalues --- 0.33719 0.33722 0.33724 0.42353 0.42370 Eigenvalues --- 0.42972 0.46402 0.46449 0.46467 0.46858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.48282289D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06935 -0.06935 Iteration 1 RMS(Cart)= 0.00006686 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92562 -0.00003 -0.00016 0.00006 -0.00010 1.92552 R2 2.25694 0.00010 0.00005 0.00029 0.00034 2.25728 R3 1.92560 -0.00003 -0.00016 0.00007 -0.00009 1.92551 R4 2.25694 0.00010 0.00005 0.00029 0.00034 2.25728 R5 1.92561 -0.00003 -0.00016 0.00007 -0.00009 1.92552 R6 2.25692 0.00010 0.00005 0.00030 0.00034 2.25726 R7 2.73173 -0.00006 -0.00005 -0.00008 -0.00013 2.73160 R8 2.73171 -0.00004 -0.00005 -0.00004 -0.00009 2.73162 R9 2.73178 -0.00006 -0.00005 -0.00008 -0.00013 2.73166 R10 2.73165 -0.00004 -0.00005 -0.00004 -0.00009 2.73156 R11 2.73168 -0.00004 -0.00005 -0.00005 -0.00009 2.73158 R12 2.73175 -0.00006 -0.00005 -0.00008 -0.00013 2.73162 A1 2.12065 -0.00001 0.00000 -0.00002 -0.00002 2.12063 A2 2.12070 -0.00001 0.00000 -0.00006 -0.00006 2.12064 A3 2.04184 0.00002 0.00000 0.00009 0.00008 2.04192 A4 2.12060 0.00000 0.00000 -0.00002 -0.00002 2.12059 A5 2.12074 -0.00001 0.00000 -0.00006 -0.00006 2.12068 A6 2.04184 0.00002 -0.00001 0.00008 0.00008 2.04192 A7 2.12074 -0.00001 0.00000 -0.00006 -0.00006 2.12068 A8 2.12066 -0.00001 0.00000 -0.00003 -0.00002 2.12063 A9 2.04179 0.00002 0.00000 0.00009 0.00008 2.04187 A10 2.06819 0.00001 0.00000 0.00005 0.00005 2.06824 A11 2.06802 0.00001 0.00000 0.00003 0.00003 2.06805 A12 2.14698 -0.00002 0.00000 -0.00008 -0.00008 2.14690 A13 2.06809 0.00001 0.00000 0.00005 0.00005 2.06815 A14 2.06815 0.00001 0.00000 0.00003 0.00002 2.06818 A15 2.14694 -0.00002 0.00001 -0.00008 -0.00008 2.14686 A16 2.06824 0.00001 0.00000 0.00003 0.00003 2.06827 A17 2.06797 0.00001 0.00000 0.00005 0.00005 2.06802 A18 2.14698 -0.00002 0.00000 -0.00009 -0.00008 2.14690 D1 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 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 -0.00001 -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 0.00000 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 -3.14159 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D13 0.00000 0.00000 0.00000 0.00000 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 0.00001 D18 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D19 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D21 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D22 3.14157 0.00000 0.00000 0.00000 0.00001 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 0.000096 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-7.625951D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.019 -DE/DX = 0.0 ! ! R2 R(2,8) 1.1943 -DE/DX = 0.0001 ! ! R3 R(3,11) 1.019 -DE/DX = 0.0 ! ! R4 R(4,7) 1.1943 -DE/DX = 0.0001 ! ! R5 R(5,12) 1.019 -DE/DX = 0.0 ! ! R6 R(6,9) 1.1943 -DE/DX = 0.0001 ! ! R7 R(7,11) 1.4456 -DE/DX = -0.0001 ! ! R8 R(7,12) 1.4456 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4456 -DE/DX = -0.0001 ! ! R10 R(8,11) 1.4455 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4455 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4456 -DE/DX = -0.0001 ! ! A1 A(4,7,11) 121.5043 -DE/DX = 0.0 ! ! A2 A(4,7,12) 121.5069 -DE/DX = 0.0 ! ! A3 A(11,7,12) 116.9888 -DE/DX = 0.0 ! ! A4 A(2,8,10) 121.5015 -DE/DX = 0.0 ! ! A5 A(2,8,11) 121.5095 -DE/DX = 0.0 ! ! A6 A(10,8,11) 116.989 -DE/DX = 0.0 ! ! A7 A(6,9,10) 121.5094 -DE/DX = 0.0 ! ! A8 A(6,9,12) 121.5046 -DE/DX = 0.0 ! ! A9 A(10,9,12) 116.986 -DE/DX = 0.0 ! ! A10 A(1,10,8) 118.4985 -DE/DX = 0.0 ! ! A11 A(1,10,9) 118.4888 -DE/DX = 0.0 ! ! A12 A(8,10,9) 123.0127 -DE/DX = 0.0 ! ! A13 A(3,11,7) 118.493 -DE/DX = 0.0 ! ! A14 A(3,11,8) 118.4965 -DE/DX = 0.0 ! ! A15 A(7,11,8) 123.0106 -DE/DX = 0.0 ! ! A16 A(5,12,7) 118.5014 -DE/DX = 0.0 ! ! A17 A(5,12,9) 118.4857 -DE/DX = 0.0 ! ! A18 A(7,12,9) 123.0129 -DE/DX = 0.0 ! ! D1 D(4,7,11,3) 0.0001 -DE/DX = 0.0 ! ! D2 D(4,7,11,8) 180.0003 -DE/DX = 0.0 ! ! D3 D(12,7,11,3) -180.0004 -DE/DX = 0.0 ! ! D4 D(12,7,11,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(4,7,12,5) 0.0003 -DE/DX = 0.0 ! ! D6 D(4,7,12,9) -179.9994 -DE/DX = 0.0 ! ! D7 D(11,7,12,5) 180.0009 -DE/DX = 0.0 ! ! D8 D(11,7,12,9) 0.0011 -DE/DX = 0.0 ! ! D9 D(2,8,10,1) 0.0003 -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) -0.0002 -DE/DX = 0.0 ! ! D14 D(2,8,11,7) -180.0004 -DE/DX = 0.0 ! ! D15 D(10,8,11,3) 180.0002 -DE/DX = 0.0 ! ! D16 D(10,8,11,7) 0.0 -DE/DX = 0.0 ! ! D17 D(6,9,10,1) 0.0004 -DE/DX = 0.0 ! ! D18 D(6,9,10,8) -179.9992 -DE/DX = 0.0 ! ! D19 D(12,9,10,1) 180.0009 -DE/DX = 0.0 ! ! D20 D(12,9,10,8) 0.0014 -DE/DX = 0.0 ! ! D21 D(6,9,12,5) -0.0009 -DE/DX = 0.0 ! ! D22 D(6,9,12,7) 179.9989 -DE/DX = 0.0 ! ! D23 D(10,9,12,5) 179.9986 -DE/DX = 0.0 ! ! D24 D(10,9,12,7) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 4.229935 2.558831 0.000000 4 H 5.103418 4.609532 2.558728 0.000000 5 H 4.229743 5.103413 4.229929 2.558899 0.000000 6 H 2.558718 4.609532 5.103463 4.609536 2.558624 7 B 3.909097 3.624749 2.129178 1.194321 2.129263 8 B 2.129271 1.194322 2.129175 3.624703 3.909091 9 B 2.129115 3.624735 3.909153 3.624780 2.129116 10 N 1.018993 2.306606 3.385979 4.084426 3.385874 11 N 3.385991 2.306631 1.018982 2.306612 3.386014 12 N 3.385902 4.084423 3.385949 2.306629 1.018990 6 7 8 9 10 6 H 0.000000 7 B 3.624750 0.000000 8 B 3.624791 2.540873 0.000000 9 B 1.194310 2.540935 2.540934 0.000000 10 N 2.306633 2.890104 1.445598 1.445540 0.000000 11 N 4.084481 1.445571 1.445527 2.890171 2.464945 12 N 2.306615 1.445557 2.890101 1.445579 2.464900 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): 5.1674695 5.1671834 2.5836632 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.24049 -14.24040 -14.24039 -6.71212 -6.71192 Alpha occ. eigenvalues -- -6.71192 -0.88634 -0.83360 -0.83359 -0.55183 Alpha occ. eigenvalues -- -0.52721 -0.52720 -0.43509 -0.43507 -0.43318 Alpha occ. eigenvalues -- -0.39000 -0.35920 -0.32235 -0.32234 -0.27306 Alpha occ. eigenvalues -- -0.27304 Alpha virt. eigenvalues -- 0.02580 0.02581 0.10907 0.12660 0.14297 Alpha virt. eigenvalues -- 0.14297 0.18931 0.21062 0.21064 0.25654 Alpha virt. eigenvalues -- 0.28992 0.28994 0.34809 0.37107 0.37110 Alpha virt. eigenvalues -- 0.44423 0.46779 0.46779 0.50647 0.50650 Alpha virt. eigenvalues -- 0.55428 0.60523 0.60524 0.70581 0.75274 Alpha virt. eigenvalues -- 0.96662 0.96669 1.07090 1.09656 1.09656 Alpha virt. eigenvalues -- 1.14831 1.14831 1.16980 1.16980 1.18674 Alpha virt. eigenvalues -- 1.26640 1.43844 1.50275 1.50277 1.60410 Alpha virt. eigenvalues -- 1.66780 1.66786 2.53507 2.53508 2.62766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.426427 -0.003484 -0.000047 0.000003 -0.000047 -0.003485 2 H -0.003484 0.692666 -0.003484 -0.000040 0.000003 -0.000040 3 H -0.000047 -0.003484 0.426420 -0.003484 -0.000047 0.000003 4 H 0.000003 -0.000040 -0.003484 0.692665 -0.003484 -0.000040 5 H -0.000047 0.000003 -0.000047 -0.003484 0.426427 -0.003485 6 H -0.003485 -0.000040 0.000003 -0.000040 -0.003485 0.692628 7 B 0.000725 0.002316 -0.026089 0.396257 -0.026079 0.002315 8 B -0.026079 0.396258 -0.026088 0.002315 0.000725 0.002315 9 B -0.026097 0.002315 0.000725 0.002315 -0.026097 0.396262 10 N 0.324462 -0.032105 0.001288 0.000012 0.001288 -0.032102 11 N 0.001287 -0.032104 0.324466 -0.032106 0.001288 0.000012 12 N 0.001288 0.000012 0.001287 -0.032103 0.324462 -0.032104 7 8 9 10 11 12 1 H 0.000725 -0.026079 -0.026097 0.324462 0.001287 0.001288 2 H 0.002316 0.396258 0.002315 -0.032105 -0.032104 0.000012 3 H -0.026089 -0.026088 0.000725 0.001288 0.324466 0.001287 4 H 0.396257 0.002315 0.002315 0.000012 -0.032106 -0.032103 5 H -0.026079 0.000725 -0.026097 0.001288 0.001288 0.324462 6 H 0.002315 0.002315 0.396262 -0.032102 0.000012 -0.032104 7 B 3.434033 -0.020285 -0.020277 -0.006253 0.387078 0.387100 8 B -0.020285 3.434032 -0.020278 0.387084 0.387093 -0.006253 9 B -0.020277 -0.020278 3.434154 0.387102 -0.006254 0.387087 10 N -0.006253 0.387084 0.387102 6.789170 -0.024036 -0.024049 11 N 0.387078 0.387093 -0.006254 -0.024036 6.789191 -0.024037 12 N 0.387100 -0.006253 0.387087 -0.024049 -0.024037 6.789171 Mulliken atomic charges: 1 1 H 0.305045 2 H -0.022312 3 H 0.305051 4 H -0.022312 5 H 0.305046 6 H -0.022280 7 B 0.489159 8 B 0.489160 9 B 0.489042 10 N -0.771860 11 N -0.771877 12 N -0.771862 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.466847 8 B 0.466847 9 B 0.466762 10 N -0.466815 11 N -0.466826 12 N -0.466816 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 559.5692 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= -33.4285 YY= -33.4300 ZZ= -37.5831 XY= 0.0001 XZ= 0.0014 YZ= -0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3854 YY= 1.3839 ZZ= -2.7693 XY= 0.0001 XZ= 0.0014 YZ= -0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.8520 YYY= -70.6163 ZZZ= 0.0554 XYY= -17.4851 XXY= -23.5401 XXZ= 0.0213 XZZ= -2.4256 YZZ= -26.4638 YYZ= 0.0077 XYZ= 0.0106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.6825 YYYY= -408.2478 ZZZZ= -37.5069 XXXY= 6.2327 XXXZ= -0.0400 YYYX= -36.9358 YYYZ= 0.0950 ZZZX= -0.0443 ZZZY= 0.1366 XXYY= -121.6273 XXZZ= -63.7864 YYZZ= -82.2610 XXYZ= 0.0412 YYXZ= 0.0105 ZZXY= -1.7080 N-N= 1.958881170260D+02 E-N=-9.523106240442D+02 KE= 2.388100453848D+02 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\3-21G\B3H6N3\SCAN-USER-1\07-Feb-2013\ 0\\# opt b3lyp/3-21g nosymm geom=connectivity\\BORAZINE_321G_AVC\\0,1\ H,-1.1566843811,-1.4106813356,0.0004638592\H,1.3950517666,-1.600709742 8,0.0013841349\H,2.5066885336,0.704041551,0.0002746815\H,1.3953479813, 3.0088214243,-0.0015422104\H,-1.1565055767,2.8190607121,-0.0022404471\ H,-2.5967743397,0.7043071576,-0.0013043835\B,0.7981189529,1.9745485768 ,-0.0010679151\B,0.7980166992,-0.5663239745,0.0005460341\B,-1.40246391 18,0.7041997491,-0.0009421385\N,-0.6470804505,-0.5282700392,0.00006612 01\N,1.4877065179,0.7040596177,-0.0000436069\N,-0.6469404317,1.9366297 834,-0.0015051283\\Version=EM64L-G09RevC.01\HF=-241.3569646\RMSD=6.354 e-09\RMSF=5.974e-05\Dipole=0.0000231,0.0000094,-0.0000011\Quadrupole=1 .0300048,1.0288872,-2.058892,0.0000561,0.0010052,-0.0019936\PG=C01 [X( B3H6N3)]\\@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 1 minutes 32.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 7 22:42:48 2013.