Entering Link 1 = C:\G09W\l1.exe PID= 972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 04-Feb-2010 ****************************************** %chk=D:\Yr3InorganicComputational\ross_borazine_opt_2.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=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//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- ross_borazine_opt_2 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.34998 3.14286 -0.31092 H 1.9396 4.165 -0.31153 B 1.3501 0.7266 -0.30972 H 1.94031 -0.29519 -0.30972 B -0.74244 1.93458 -0.31041 H -1.92244 1.93439 -0.31014 N -0.04484 3.14279 -0.3114 H -0.33354 3.64177 -1.12851 N -0.04506 0.7266 -0.30972 H -0.33339 0.22687 0.50705 N 2.04764 1.93436 -0.30972 H 2.62429 1.93514 0.50727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,7) 1.3948 estimate D2E/DX2 ! ! R3 R(1,11) 1.3954 estimate D2E/DX2 ! ! R4 R(3,4) 1.18 estimate D2E/DX2 ! ! R5 R(3,9) 1.3952 estimate D2E/DX2 ! ! R6 R(3,11) 1.3947 estimate D2E/DX2 ! ! R7 R(5,6) 1.18 estimate D2E/DX2 ! ! R8 R(5,7) 1.3951 estimate D2E/DX2 ! ! R9 R(5,9) 1.3948 estimate D2E/DX2 ! ! R10 R(7,8) 1.0 estimate D2E/DX2 ! ! R11 R(9,10) 1.0 estimate D2E/DX2 ! ! R12 R(11,12) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,7) 119.9816 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0244 estimate D2E/DX2 ! ! A3 A(7,1,11) 119.994 estimate D2E/DX2 ! ! A4 A(4,3,9) 120.0116 estimate D2E/DX2 ! ! A5 A(4,3,11) 119.9797 estimate D2E/DX2 ! ! A6 A(9,3,11) 120.0086 estimate D2E/DX2 ! ! A7 A(6,5,7) 120.011 estimate D2E/DX2 ! ! A8 A(6,5,9) 119.989 estimate D2E/DX2 ! ! A9 A(7,5,9) 120.0 estimate D2E/DX2 ! ! A10 A(1,7,5) 120.0047 estimate D2E/DX2 ! ! A11 A(1,7,8) 106.7954 estimate D2E/DX2 ! ! A12 A(5,7,8) 106.7595 estimate D2E/DX2 ! ! A13 A(3,9,5) 119.9985 estimate D2E/DX2 ! ! A14 A(3,9,10) 106.7581 estimate D2E/DX2 ! ! A15 A(5,9,10) 106.8 estimate D2E/DX2 ! ! A16 A(1,11,3) 119.9942 estimate D2E/DX2 ! ! A17 A(1,11,12) 106.7573 estimate D2E/DX2 ! ! A18 A(3,11,12) 106.8031 estimate D2E/DX2 ! ! D1 D(2,1,7,5) -179.9869 estimate D2E/DX2 ! ! D2 D(2,1,7,8) 58.5392 estimate D2E/DX2 ! ! D3 D(11,1,7,5) 0.0131 estimate D2E/DX2 ! ! D4 D(11,1,7,8) -121.4608 estimate D2E/DX2 ! ! D5 D(2,1,11,3) -179.9659 estimate D2E/DX2 ! ! D6 D(2,1,11,12) 58.5414 estimate D2E/DX2 ! ! D7 D(7,1,11,3) 0.0341 estimate D2E/DX2 ! ! D8 D(7,1,11,12) -121.4586 estimate D2E/DX2 ! ! D9 D(4,3,9,5) -179.9677 estimate D2E/DX2 ! ! D10 D(4,3,9,10) 58.5401 estimate D2E/DX2 ! ! D11 D(11,3,9,5) 0.0323 estimate D2E/DX2 ! ! D12 D(11,3,9,10) -121.4599 estimate D2E/DX2 ! ! D13 D(4,3,11,1) 179.9432 estimate D2E/DX2 ! ! D14 D(4,3,11,12) -58.5867 estimate D2E/DX2 ! ! D15 D(9,3,11,1) -0.0568 estimate D2E/DX2 ! ! D16 D(9,3,11,12) 121.4133 estimate D2E/DX2 ! ! D17 D(6,5,7,1) 179.9624 estimate D2E/DX2 ! ! D18 D(6,5,7,8) -58.546 estimate D2E/DX2 ! ! D19 D(9,5,7,1) -0.0376 estimate D2E/DX2 ! ! D20 D(9,5,7,8) 121.454 estimate D2E/DX2 ! ! D21 D(6,5,9,3) -179.9851 estimate D2E/DX2 ! ! D22 D(6,5,9,10) -58.5135 estimate D2E/DX2 ! ! D23 D(7,5,9,3) 0.0149 estimate D2E/DX2 ! ! D24 D(7,5,9,10) 121.4865 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.349984 3.142864 -0.310923 2 1 0 1.939599 4.164996 -0.311532 3 5 0 1.350100 0.726604 -0.309724 4 1 0 1.940307 -0.295186 -0.309724 5 5 0 -0.742442 1.934580 -0.310406 6 1 0 -1.922442 1.934386 -0.310141 7 7 0 -0.044841 3.142786 -0.311402 8 1 0 -0.333542 3.641774 -1.128509 9 7 0 -0.045060 0.726604 -0.309724 10 1 0 -0.333392 0.226867 0.507054 11 7 0 2.047638 1.934355 -0.309724 12 1 0 2.624287 1.935145 0.507267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 B 2.416260 3.488560 0.000000 4 H 3.488362 4.460183 1.180000 0.000000 5 B 2.416236 3.488280 2.416183 3.488410 0.000000 6 H 3.488437 4.459931 3.488304 4.460025 1.180000 7 N 1.394825 2.232244 2.789946 3.969946 1.395138 8 H 1.936909 2.471514 3.464574 4.619573 1.936750 9 N 2.790065 3.970065 1.395160 2.232877 1.394829 10 H 3.464950 4.620112 1.936752 2.471715 1.936969 11 N 1.395427 2.233257 1.394712 2.232123 2.790080 12 H 1.936974 2.472138 1.936904 2.471777 3.464600 6 7 8 9 10 6 H 0.000000 7 N 2.232850 0.000000 8 H 2.471741 1.000000 0.000000 9 N 2.232330 2.416183 3.041684 0.000000 10 H 2.471540 3.042321 3.786378 1.000000 0.000000 11 N 3.970080 2.416356 3.042319 2.416205 3.041701 12 H 4.619621 3.041852 3.786436 3.041950 3.415564 11 12 11 N 0.000000 12 H 1.000000 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.695683 1.209123 0.026280 2 1 0 -1.283326 2.231663 0.064839 3 5 0 1.390651 -0.001932 -0.111079 4 1 0 2.568066 -0.003400 -0.189134 5 5 0 -0.698978 -1.207111 0.026513 6 1 0 -1.288989 -2.228264 0.065679 7 7 0 -1.393292 0.002140 0.071794 8 1 0 -2.022565 0.002615 -0.705389 9 7 0 0.692840 -1.209166 -0.065071 10 1 0 1.034126 -1.709324 0.730771 11 7 0 0.696765 1.207036 -0.064828 12 1 0 1.038545 1.706237 0.731403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5656790 5.5580008 2.8399337 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5518512591 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3455120. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.224090130 A.U. after 14 cycles Convg = 0.3190D-08 -V/T = 2.0051 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.23347 -14.23340 -14.23320 -6.71656 -6.71199 Alpha occ. eigenvalues -- -6.71174 -0.93631 -0.87177 -0.87169 -0.55065 Alpha occ. eigenvalues -- -0.54429 -0.54174 -0.47553 -0.45865 -0.45031 Alpha occ. eigenvalues -- -0.40434 -0.35612 -0.33885 -0.31086 -0.28315 Alpha occ. eigenvalues -- -0.25996 Alpha virt. eigenvalues -- -0.00360 -0.00072 0.07370 0.10535 0.13072 Alpha virt. eigenvalues -- 0.13732 0.22240 0.22984 0.23452 0.26398 Alpha virt. eigenvalues -- 0.28011 0.28208 0.35366 0.38532 0.38582 Alpha virt. eigenvalues -- 0.43289 0.44291 0.47440 0.49830 0.50829 Alpha virt. eigenvalues -- 0.56483 0.65409 0.66717 0.76959 0.87714 Alpha virt. eigenvalues -- 0.97711 0.98509 1.04160 1.06837 1.10089 Alpha virt. eigenvalues -- 1.17111 1.17269 1.17682 1.24571 1.24995 Alpha virt. eigenvalues -- 1.32887 1.36370 1.42106 1.42570 1.51301 Alpha virt. eigenvalues -- 1.51462 1.58628 2.61944 2.62324 2.68147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.557838 0.391402 -0.042495 0.003078 -0.047709 0.002042 2 H 0.391402 0.722208 0.001973 -0.000050 0.002050 -0.000050 3 B -0.042495 0.001973 3.556325 0.401182 -0.042509 0.001982 4 H 0.003078 -0.000050 0.401182 0.700095 0.003065 -0.000050 5 B -0.047709 0.002050 -0.042509 0.003065 3.557800 0.391417 6 H 0.002042 -0.000050 0.001982 -0.000050 0.391417 0.722224 7 N 0.391820 -0.044113 -0.020183 -0.000122 0.391672 -0.044058 8 H -0.033954 -0.004733 0.002749 0.000029 -0.034008 -0.004727 9 N -0.022736 -0.000204 0.391597 -0.041400 0.392819 -0.044179 10 H 0.001448 0.000019 -0.035993 -0.006779 -0.031192 -0.003618 11 N 0.392644 -0.044097 0.391812 -0.041458 -0.022737 -0.000204 12 H -0.031248 -0.003608 -0.035934 -0.006782 0.001450 0.000019 7 8 9 10 11 12 1 B 0.391820 -0.033954 -0.022736 0.001448 0.392644 -0.031248 2 H -0.044113 -0.004733 -0.000204 0.000019 -0.044097 -0.003608 3 B -0.020183 0.002749 0.391597 -0.035993 0.391812 -0.035934 4 H -0.000122 0.000029 -0.041400 -0.006779 -0.041458 -0.006782 5 B 0.391672 -0.034008 0.392819 -0.031192 -0.022737 0.001450 6 H -0.044058 -0.004727 -0.044179 -0.003618 -0.000204 0.000019 7 N 6.824986 0.308099 -0.039340 0.003002 -0.039336 0.003000 8 H 0.308099 0.446665 0.002827 -0.000129 0.002829 -0.000129 9 N -0.039340 0.002827 6.821824 0.313642 -0.044295 0.001673 10 H 0.003002 -0.000129 0.313642 0.441809 0.001670 -0.000178 11 N -0.039336 0.002829 -0.044295 0.001670 6.821786 0.313641 12 H 0.003000 -0.000129 0.001673 -0.000178 0.313641 0.441813 Mulliken atomic charges: 1 1 B 0.437870 2 H -0.020797 3 B 0.429495 4 H -0.010808 5 B 0.437884 6 H -0.020797 7 N -0.735427 8 H 0.314481 9 N -0.732229 10 H 0.316300 11 N -0.732255 12 H 0.316283 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.417073 3 B 0.418686 5 B 0.417087 7 N -0.420947 9 N -0.415928 11 N -0.415972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 452.8143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1964 Y= -0.0005 Z= 1.0943 Tot= 1.1118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4621 YY= -39.5438 ZZ= -33.4154 XY= -0.0036 XZ= 5.9295 YZ= -0.0061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3217 YY= -2.4033 ZZ= 3.7250 XY= -0.0036 XZ= 5.9295 YZ= -0.0061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9792 YYY= -0.0282 ZZZ= 1.3460 XYY= 6.6322 XXY= 0.0201 XXZ= -3.3407 XZZ= 0.4249 YZZ= 0.0022 YYZ= 9.0758 XYZ= 0.0151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.3543 YYYY= -325.3144 ZZZZ= -38.7266 XXXY= -0.0048 XXXZ= 19.2939 YYYX= -0.0175 YYYZ= -0.0345 ZZZX= 7.3337 ZZZY= -0.0034 XXYY= -107.2269 XXZZ= -53.3657 YYZZ= -53.8110 XXYZ= 0.0078 YYXZ= 10.9951 ZZXY= 0.0013 N-N= 2.035518512591D+02 E-N=-9.679846605432D+02 KE= 2.400118130891D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.026291239 0.044074732 -0.000797576 2 1 0.004604669 0.007827025 0.001347773 3 5 0.025009388 -0.043724397 -0.016236358 4 1 0.004408921 -0.007728419 0.009087419 5 5 -0.051444212 -0.000312187 -0.000743062 6 1 -0.009086122 0.000013539 0.001367029 7 7 -0.007616729 0.012724257 -0.041799840 8 1 -0.027357040 0.047431892 -0.000855565 9 7 -0.010733228 -0.013451791 0.023995578 10 1 -0.024795117 -0.047752727 0.000304766 11 7 0.016964405 0.003357184 0.024003608 12 1 0.053753826 -0.002459108 0.000326226 ------------------------------------------------------------------- Cartesian Forces: Max 0.053753826 RMS 0.024104553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.066001375 RMS 0.025328393 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. Eigenvalues --- 0.02285 0.02286 0.02287 0.02287 0.02288 Eigenvalues --- 0.02289 0.04180 0.04187 0.04508 0.11522 Eigenvalues --- 0.12354 0.12355 0.16000 0.16000 0.16000 Eigenvalues --- 0.22680 0.22683 0.22686 0.26185 0.26185 Eigenvalues --- 0.26185 0.42687 0.42710 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 0.47688 0.47688 0.47688 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.41833030D-02 EMin= 2.28466715D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.04933016 RMS(Int)= 0.00112828 Iteration 2 RMS(Cart)= 0.00088138 RMS(Int)= 0.00037454 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00037454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00908 0.00000 0.01197 0.01197 2.24184 R2 2.63584 0.06600 0.00000 0.05540 0.05541 2.69124 R3 2.63697 0.06435 0.00000 0.05409 0.05409 2.69107 R4 2.22988 0.00890 0.00000 0.01172 0.01172 2.24160 R5 2.63647 0.06504 0.00000 0.05463 0.05461 2.69109 R6 2.63562 0.06537 0.00000 0.05482 0.05481 2.69043 R7 2.22988 0.00909 0.00000 0.01197 0.01197 2.24185 R8 2.63643 0.06579 0.00000 0.05528 0.05529 2.69172 R9 2.63584 0.06478 0.00000 0.05436 0.05436 2.69021 R10 1.88973 0.03226 0.00000 0.02650 0.02650 1.91623 R11 1.88973 0.03126 0.00000 0.02568 0.02568 1.91541 R12 1.88973 0.03126 0.00000 0.02568 0.02568 1.91541 A1 2.09407 -0.00188 0.00000 -0.00113 -0.00126 2.09281 A2 2.09482 -0.00206 0.00000 -0.00145 -0.00158 2.09324 A3 2.09429 0.00394 0.00000 0.00257 0.00284 2.09713 A4 2.09460 -0.00297 0.00000 -0.00278 -0.00290 2.09170 A5 2.09404 -0.00286 0.00000 -0.00258 -0.00270 2.09134 A6 2.09455 0.00583 0.00000 0.00536 0.00557 2.10012 A7 2.09459 -0.00196 0.00000 -0.00129 -0.00143 2.09316 A8 2.09420 -0.00193 0.00000 -0.00124 -0.00137 2.09283 A9 2.09440 0.00389 0.00000 0.00253 0.00280 2.09719 A10 2.09448 -0.00358 0.00000 -0.00189 -0.00223 2.09224 A11 1.86393 0.01196 0.00000 0.03794 0.03685 1.90078 A12 1.86330 0.01201 0.00000 0.03803 0.03694 1.90025 A13 2.09437 -0.00506 0.00000 -0.00430 -0.00460 2.08976 A14 1.86328 0.00848 0.00000 0.03063 0.02953 1.89281 A15 1.86401 0.01603 0.00000 0.04492 0.04413 1.90815 A16 2.09429 -0.00503 0.00000 -0.00429 -0.00460 2.08970 A17 1.86327 0.01606 0.00000 0.04501 0.04422 1.90748 A18 1.86407 0.00843 0.00000 0.03054 0.02945 1.89351 D1 -3.14136 0.00421 0.00000 0.01168 0.01171 -3.12965 D2 1.02170 -0.01983 0.00000 -0.07119 -0.07145 0.95025 D3 0.00023 0.00500 0.00000 0.01381 0.01392 0.01415 D4 -2.11989 -0.01905 0.00000 -0.06906 -0.06924 -2.18914 D5 -3.14100 0.00172 0.00000 0.00351 0.00360 -3.13740 D6 1.02174 -0.01997 0.00000 -0.07357 -0.07390 0.94784 D7 0.00060 0.00093 0.00000 0.00138 0.00139 0.00199 D8 -2.11985 -0.02076 0.00000 -0.07570 -0.07610 -2.19595 D9 -3.14103 0.00834 0.00000 0.02455 0.02466 -3.11636 D10 1.02172 -0.01708 0.00000 -0.05961 -0.05972 0.96199 D11 0.00056 0.00687 0.00000 0.01658 0.01684 0.01741 D12 -2.11988 -0.01856 0.00000 -0.06759 -0.06754 -2.18742 D13 3.14060 -0.00834 0.00000 -0.02454 -0.02465 3.11595 D14 -1.02253 0.01711 0.00000 0.05968 0.05979 -0.96274 D15 -0.00099 -0.00687 0.00000 -0.01657 -0.01683 -0.01782 D16 2.11906 0.01859 0.00000 0.06765 0.06761 2.18667 D17 3.14094 -0.00420 0.00000 -0.01167 -0.01171 3.12923 D18 -1.02182 0.01981 0.00000 0.07114 0.07140 -0.95042 D19 -0.00066 -0.00500 0.00000 -0.01380 -0.01391 -0.01457 D20 2.11977 0.01902 0.00000 0.06900 0.06919 2.18896 D21 -3.14133 -0.00173 0.00000 -0.00352 -0.00362 3.13823 D22 -1.02125 0.01999 0.00000 0.07362 0.07394 -0.94731 D23 0.00026 -0.00093 0.00000 -0.00139 -0.00141 -0.00115 D24 2.12034 0.02078 0.00000 0.07575 0.07615 2.19649 Item Value Threshold Converged? Maximum Force 0.066001 0.000450 NO RMS Force 0.025328 0.000300 NO Maximum Displacement 0.178758 0.001800 NO RMS Displacement 0.048948 0.001200 NO Predicted change in Energy=-3.808446D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.364164 3.167401 -0.315345 2 1 0 1.956729 4.195125 -0.321184 3 5 0 1.362787 0.704662 -0.288096 4 1 0 1.956036 -0.322523 -0.293246 5 5 0 -0.770817 1.934545 -0.314821 6 1 0 -1.957142 1.934761 -0.319788 7 7 0 -0.059822 3.168609 -0.336594 8 1 0 -0.376132 3.715511 -1.129747 9 7 0 -0.061267 0.700631 -0.289827 10 1 0 -0.381433 0.145371 0.495376 11 7 0 2.078213 1.935569 -0.289826 12 1 0 2.718882 1.936110 0.495608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.186332 0.000000 3 B 2.462890 3.540789 0.000000 4 H 3.539826 4.517733 1.186204 0.000000 5 B 2.465375 3.542565 2.462842 3.539851 0.000000 6 H 3.542668 4.519694 3.540632 4.517632 1.186336 7 N 1.424145 2.262841 2.845558 4.031571 1.424395 8 H 1.998075 2.515162 3.577349 4.737558 1.997929 9 N 2.849116 4.035441 1.424061 2.261939 1.423598 10 H 3.582882 4.747028 1.992219 2.510898 2.002294 11 N 1.424052 2.263036 1.423717 2.261397 2.849139 12 H 2.002244 2.520153 1.992397 2.511104 3.582567 6 7 8 9 10 6 H 0.000000 7 N 2.263292 0.000000 8 H 2.515293 1.014024 0.000000 9 N 2.262370 2.468422 3.145490 0.000000 10 H 2.519776 3.152075 3.922620 1.013589 0.000000 11 N 4.035467 2.468556 3.146024 2.470314 3.141848 12 H 4.746585 3.151636 3.922646 3.142061 3.580320 11 12 11 N 0.000000 12 H 1.013589 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.709965 -1.233437 0.028731 2 1 0 1.301193 -2.261118 0.070001 3 5 0 -1.416262 0.001438 -0.112939 4 1 0 -2.598328 0.002545 -0.211931 5 5 0 0.712428 1.231937 0.028974 6 1 0 1.305435 2.258574 0.070862 7 7 0 1.423799 -0.001610 0.063836 8 1 0 2.116362 -0.001966 -0.676840 9 7 0 -0.708459 1.235953 -0.058735 10 1 0 -1.089761 1.791353 0.698565 11 7 0 -0.711414 -1.234359 -0.058489 12 1 0 -1.093032 -1.788966 0.699232 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3381944 5.3376836 2.7190486 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 199.4717065299 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3455120. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.260764548 A.U. after 15 cycles Convg = 0.2942D-08 -V/T = 2.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.015127430 0.024868861 -0.000576918 2 1 0.002672812 0.004622464 0.001154248 3 5 0.014185031 -0.024803235 -0.011782089 4 1 0.002658617 -0.004668012 0.008520062 5 5 -0.029184086 -0.000421045 -0.000545963 6 1 -0.005340449 0.000056137 0.001162988 7 7 0.002572968 -0.004782099 -0.045531339 8 1 -0.019517318 0.033857160 0.010363402 9 7 -0.000702747 0.004069145 0.029767237 10 1 -0.017935151 -0.034292878 -0.011154282 11 7 -0.003210598 0.003166330 0.029763909 12 1 0.038673493 -0.001672826 -0.011141256 ------------------------------------------------------------------- Cartesian Forces: Max 0.045531339 RMS 0.017956323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.035382117 RMS 0.014959035 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= -3.67D-02 DEPred=-3.81D-02 R= 9.63D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9988D-01 Trust test= 9.63D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09711409 RMS(Int)= 0.00476445 Iteration 2 RMS(Cart)= 0.00348864 RMS(Int)= 0.00243475 Iteration 3 RMS(Cart)= 0.00001017 RMS(Int)= 0.00243473 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00243473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24184 0.00533 0.02393 0.00000 0.02393 2.26577 R2 2.69124 0.03519 0.11081 0.00000 0.11086 2.80211 R3 2.69107 0.03379 0.10819 0.00000 0.10819 2.79926 R4 2.24160 0.00533 0.02345 0.00000 0.02345 2.26505 R5 2.69109 0.03518 0.10923 0.00000 0.10918 2.80026 R6 2.69043 0.03538 0.10962 0.00000 0.10957 2.80000 R7 2.24185 0.00534 0.02395 0.00000 0.02395 2.26580 R8 2.69172 0.03506 0.11058 0.00000 0.11063 2.80235 R9 2.69021 0.03405 0.10873 0.00000 0.10873 2.79894 R10 1.91623 0.01624 0.05300 0.00000 0.05300 1.96923 R11 1.91541 0.01581 0.05136 0.00000 0.05136 1.96676 R12 1.91541 0.01581 0.05136 0.00000 0.05136 1.96676 A1 2.09281 -0.00069 -0.00252 0.00000 -0.00354 2.08928 A2 2.09324 -0.00072 -0.00316 0.00000 -0.00416 2.08908 A3 2.09713 0.00140 0.00568 0.00000 0.00768 2.10481 A4 2.09170 -0.00142 -0.00579 0.00000 -0.00670 2.08500 A5 2.09134 -0.00135 -0.00541 0.00000 -0.00631 2.08503 A6 2.10012 0.00276 0.01115 0.00000 0.01282 2.11294 A7 2.09316 -0.00074 -0.00285 0.00000 -0.00387 2.08929 A8 2.09283 -0.00063 -0.00274 0.00000 -0.00374 2.08909 A9 2.09719 0.00137 0.00559 0.00000 0.00759 2.10479 A10 2.09224 -0.00089 -0.00447 0.00000 -0.00696 2.08529 A11 1.90078 0.00860 0.07370 0.00000 0.06669 1.96747 A12 1.90025 0.00864 0.07388 0.00000 0.06688 1.96712 A13 2.08976 -0.00239 -0.00921 0.00000 -0.01146 2.07831 A14 1.89281 0.00649 0.05907 0.00000 0.05192 1.94474 A15 1.90815 0.01166 0.08827 0.00000 0.08305 1.99120 A16 2.08970 -0.00237 -0.00919 0.00000 -0.01144 2.07826 A17 1.90748 0.01169 0.08844 0.00000 0.08323 1.99071 A18 1.89351 0.00644 0.05889 0.00000 0.05175 1.94526 D1 -3.12965 0.00303 0.02343 0.00000 0.02343 -3.10622 D2 0.95025 -0.01687 -0.14290 0.00000 -0.14436 0.80589 D3 0.01415 0.00365 0.02784 0.00000 0.02834 0.04249 D4 -2.18914 -0.01624 -0.13849 0.00000 -0.13945 -2.32859 D5 -3.13740 0.00114 0.00720 0.00000 0.00773 -3.12967 D6 0.94784 -0.01728 -0.14779 0.00000 -0.14978 0.79806 D7 0.00199 0.00051 0.00279 0.00000 0.00282 0.00481 D8 -2.19595 -0.01790 -0.15221 0.00000 -0.15469 -2.35064 D9 -3.11636 0.00625 0.04933 0.00000 0.04973 -3.06664 D10 0.96199 -0.01453 -0.11944 0.00000 -0.11986 0.84213 D11 0.01741 0.00476 0.03368 0.00000 0.03509 0.05250 D12 -2.18742 -0.01601 -0.13509 0.00000 -0.13450 -2.32192 D13 3.11595 -0.00624 -0.04931 0.00000 -0.04971 3.06623 D14 -0.96274 0.01456 0.11958 0.00000 0.11999 -0.84275 D15 -0.01782 -0.00476 -0.03366 0.00000 -0.03507 -0.05290 D16 2.18667 0.01604 0.13522 0.00000 0.13463 2.32130 D17 3.12923 -0.00302 -0.02341 0.00000 -0.02342 3.10581 D18 -0.95042 0.01685 0.14280 0.00000 0.14426 -0.80615 D19 -0.01457 -0.00365 -0.02783 0.00000 -0.02833 -0.04290 D20 2.18896 0.01622 0.13839 0.00000 0.13935 2.32832 D21 3.13823 -0.00114 -0.00724 0.00000 -0.00776 3.13047 D22 -0.94731 0.01729 0.14788 0.00000 0.14986 -0.79745 D23 -0.00115 -0.00052 -0.00282 0.00000 -0.00285 -0.00400 D24 2.19649 0.01792 0.15230 0.00000 0.15477 2.35126 Item Value Threshold Converged? Maximum Force 0.035382 0.000450 NO RMS Force 0.014959 0.000300 NO Maximum Displacement 0.342083 0.001800 NO RMS Displacement 0.095370 0.001200 NO Predicted change in Energy=-2.946585D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.391901 3.215530 -0.323700 2 1 0 1.990301 4.254389 -0.340419 3 5 0 1.386964 0.662848 -0.241909 4 1 0 1.986253 -0.375064 -0.258109 5 5 0 -0.826440 1.934542 -0.323166 6 1 0 -2.025344 1.935624 -0.339034 7 7 0 -0.089434 3.219648 -0.389735 8 1 0 -0.457791 3.856890 -1.127398 9 7 0 -0.094800 0.649024 -0.246309 10 1 0 -0.470941 -0.011978 0.464177 11 7 0 2.139625 1.939137 -0.246315 12 1 0 2.899904 1.935185 0.464429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.198996 0.000000 3 B 2.553996 3.643197 0.000000 4 H 3.640043 4.630186 1.198612 0.000000 5 B 2.561634 3.649112 2.554010 3.640021 0.000000 6 H 3.649104 4.637033 3.643245 4.630198 1.199009 7 N 1.482812 2.323450 2.956150 4.153041 1.482938 8 H 2.116279 2.602017 3.793299 4.963713 2.116155 9 N 2.967023 4.165953 1.481835 2.319413 1.481136 10 H 3.808903 4.990689 2.098990 2.586760 2.129608 11 N 1.481303 2.321970 1.481698 2.319307 2.967064 12 H 2.129437 2.617989 2.099224 2.587290 3.808667 6 7 8 9 10 6 H 0.000000 7 N 2.323582 0.000000 8 H 2.601923 1.042071 0.000000 9 N 2.321839 2.574628 3.346414 0.000000 10 H 2.618104 3.364241 4.183471 1.040767 0.000000 11 N 4.166002 2.574681 3.346738 2.580125 3.335671 12 H 4.990352 3.363864 4.183417 3.335808 3.892819 11 12 11 N 0.000000 12 H 1.040767 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.740656 -1.279517 0.033228 2 1 0 1.341353 -2.316172 0.079065 3 5 0 -1.466246 -0.002592 -0.114892 4 1 0 -2.656582 -0.004632 -0.255480 5 5 0 0.736136 1.282112 0.033491 6 1 0 1.333195 2.320854 0.079964 7 7 0 1.485588 0.002542 0.044722 8 1 0 2.294266 0.004212 -0.612506 9 7 0 -0.742973 1.288780 -0.043689 10 1 0 -1.200152 1.944332 0.622971 11 7 0 -0.738614 -1.291341 -0.043439 12 1 0 -1.192824 -1.948480 0.623688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9381514 4.9238107 2.5005557 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.8478629722 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3455558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.294110975 A.U. after 13 cycles Convg = 0.3176D-08 -V/T = 2.0119 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001121519 -0.003636080 -0.000149485 2 1 -0.000951198 -0.001402772 0.000866331 3 5 -0.001874643 0.003209717 -0.005313595 4 1 -0.000639348 0.001095813 0.007499779 5 5 0.003694077 -0.000805945 -0.000147119 6 1 0.001697385 0.000131257 0.000860428 7 7 0.017010076 -0.029578331 -0.043283664 8 1 -0.004560127 0.007944588 0.025261142 9 7 0.014472068 0.028753079 0.033088717 10 1 -0.004801535 -0.007874149 -0.025879636 11 7 -0.032158433 0.001999695 0.033079897 12 1 0.009233196 0.000163127 -0.025882794 ------------------------------------------------------------------- Cartesian Forces: Max 0.043283664 RMS 0.016388696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015385947 RMS 0.007910280 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.02279 0.02285 0.02287 0.02288 0.02289 Eigenvalues --- 0.02297 0.03463 0.03617 0.03774 0.12540 Eigenvalues --- 0.13241 0.13259 0.15997 0.16000 0.16000 Eigenvalues --- 0.22366 0.22367 0.22604 0.26184 0.26185 Eigenvalues --- 0.26239 0.42762 0.42844 0.43544 0.46450 Eigenvalues --- 0.46461 0.46479 0.47688 0.47688 0.48408 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.46231915D-02 EMin= 2.27860883D-02 Quartic linear search produced a step of 0.23869. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.808 Iteration 1 RMS(Cart)= 0.05940055 RMS(Int)= 0.00598171 Iteration 2 RMS(Cart)= 0.00506618 RMS(Int)= 0.00278840 Iteration 3 RMS(Cart)= 0.00001432 RMS(Int)= 0.00278837 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00278837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26577 -0.00170 0.00571 -0.00921 -0.00350 2.26227 R2 2.80211 -0.01433 0.02646 -0.04549 -0.01902 2.78309 R3 2.79926 -0.01539 0.02582 -0.04671 -0.02089 2.77837 R4 2.26505 -0.00137 0.00560 -0.00818 -0.00258 2.26247 R5 2.80026 -0.01282 0.02606 -0.04245 -0.01640 2.78386 R6 2.80000 -0.01278 0.02615 -0.04242 -0.01628 2.78373 R7 2.26580 -0.00171 0.00572 -0.00923 -0.00352 2.26228 R8 2.80235 -0.01435 0.02641 -0.04552 -0.01910 2.78324 R9 2.79894 -0.01534 0.02595 -0.04669 -0.02074 2.77820 R10 1.96923 -0.01141 0.01265 -0.02902 -0.01636 1.95286 R11 1.96676 -0.01093 0.01226 -0.02791 -0.01565 1.95112 R12 1.96676 -0.01093 0.01226 -0.02791 -0.01565 1.95112 A1 2.08928 0.00176 -0.00084 0.01052 0.00832 2.09759 A2 2.08908 0.00202 -0.00099 0.01174 0.00940 2.09848 A3 2.10481 -0.00378 0.00183 -0.02226 -0.01773 2.08708 A4 2.08500 0.00165 -0.00160 0.01019 0.00714 2.09215 A5 2.08503 0.00167 -0.00151 0.01018 0.00723 2.09226 A6 2.11294 -0.00334 0.00306 -0.02092 -0.01539 2.09755 A7 2.08929 0.00175 -0.00092 0.01053 0.00825 2.09754 A8 2.08909 0.00203 -0.00089 0.01172 0.00948 2.09857 A9 2.10479 -0.00378 0.00181 -0.02224 -0.01774 2.08705 A10 2.08529 0.00454 -0.00166 0.02392 0.01939 2.10468 A11 1.96747 0.00251 0.01592 0.03749 0.04559 2.01307 A12 1.96712 0.00254 0.01596 0.03758 0.04573 2.01285 A13 2.07831 0.00313 -0.00273 0.02098 0.01558 2.09389 A14 1.94474 0.00304 0.01239 0.04240 0.04698 1.99172 A15 1.99120 0.00336 0.01982 0.03546 0.04823 2.03943 A16 2.07826 0.00313 -0.00273 0.02099 0.01559 2.09385 A17 1.99071 0.00339 0.01987 0.03558 0.04839 2.03910 A18 1.94526 0.00300 0.01235 0.04228 0.04682 1.99208 D1 -3.10622 0.00115 0.00559 0.00343 0.00936 -3.09686 D2 0.80589 -0.01153 -0.03446 -0.13348 -0.16911 0.63678 D3 0.04249 0.00148 0.00677 0.00326 0.01067 0.05316 D4 -2.32859 -0.01120 -0.03329 -0.13366 -0.16780 -2.49639 D5 -3.12967 0.00039 0.00184 -0.00736 -0.00497 -3.13463 D6 0.79806 -0.01244 -0.03575 -0.14575 -0.18290 0.61517 D7 0.00481 0.00006 0.00067 -0.00719 -0.00628 -0.00148 D8 -2.35064 -0.01278 -0.03692 -0.14558 -0.18421 -2.53486 D9 -3.06664 0.00266 0.01187 0.01502 0.02760 -3.03904 D10 0.84213 -0.01001 -0.02861 -0.11749 -0.14685 0.69529 D11 0.05250 0.00132 0.00838 -0.01304 -0.00330 0.04919 D12 -2.32192 -0.01135 -0.03210 -0.14555 -0.17775 -2.49967 D13 3.06623 -0.00266 -0.01187 -0.01496 -0.02754 3.03869 D14 -0.84275 0.01003 0.02864 0.11763 0.14700 -0.69575 D15 -0.05290 -0.00131 -0.00837 0.01310 0.00336 -0.04953 D16 2.32130 0.01137 0.03214 0.14569 0.17791 2.49921 D17 3.10581 -0.00114 -0.00559 -0.00331 -0.00923 3.09658 D18 -0.80615 0.01153 0.03444 0.13355 0.16916 -0.63699 D19 -0.04290 -0.00147 -0.00676 -0.00318 -0.01059 -0.05350 D20 2.32832 0.01119 0.03326 0.13367 0.16780 2.49612 D21 3.13047 -0.00040 -0.00185 0.00717 0.00478 3.13525 D22 -0.79745 0.01245 0.03577 0.14564 0.18280 -0.61465 D23 -0.00400 -0.00007 -0.00068 0.00706 0.00614 0.00215 D24 2.35126 0.01279 0.03694 0.14553 0.18417 2.53543 Item Value Threshold Converged? Maximum Force 0.015386 0.000450 NO RMS Force 0.007910 0.000300 NO Maximum Displacement 0.174454 0.001800 NO RMS Displacement 0.058859 0.001200 NO Predicted change in Energy=-2.132880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.392287 3.211668 -0.330780 2 1 0 1.988285 4.249434 -0.362129 3 5 0 1.384277 0.667526 -0.180317 4 1 0 1.982910 -0.369284 -0.188203 5 5 0 -0.823313 1.932241 -0.330266 6 1 0 -2.020066 1.934897 -0.360917 7 7 0 -0.077431 3.198750 -0.424274 8 1 0 -0.486685 3.907005 -1.055799 9 7 0 -0.088591 0.664584 -0.209418 10 1 0 -0.520572 -0.071198 0.371999 11 7 0 2.123019 1.941648 -0.209496 12 1 0 2.976079 1.948503 0.372112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.197144 0.000000 3 B 2.548600 3.637024 0.000000 4 H 3.632132 4.621994 1.197246 0.000000 5 B 2.558480 3.643554 2.548616 3.632091 0.000000 6 H 3.643516 4.628602 3.637087 4.622002 1.197148 7 N 1.472746 2.318401 2.933121 4.126936 1.472828 8 H 2.130653 2.593051 3.842030 5.013808 2.130589 9 N 2.948790 4.145827 1.473158 2.315264 1.470162 10 H 3.863954 5.049868 2.116416 2.582655 2.144433 11 N 1.470248 2.316748 1.473085 2.315273 2.948821 12 H 2.144305 2.609431 2.116581 2.583113 3.863804 6 7 8 9 10 6 H 0.000000 7 N 2.318441 0.000000 8 H 2.592938 1.033411 0.000000 9 N 2.316732 2.543282 3.374631 0.000000 10 H 2.609610 3.394552 4.226801 1.032487 0.000000 11 N 4.145857 2.543308 3.374820 2.553842 3.373168 12 H 5.049652 3.394300 4.226748 3.373252 4.038040 11 12 11 N 0.000000 12 H 1.032486 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.280021 0.735437 0.030986 2 1 0 2.315750 1.334195 0.074645 3 5 0 -0.001550 -1.464000 -0.093178 4 1 0 -0.002897 -2.650957 -0.249795 5 5 0 -1.278457 0.738153 0.031214 6 1 0 -2.312849 1.339194 0.075350 7 7 0 0.001604 1.466614 0.028029 8 1 0 0.002401 2.356753 -0.496938 9 7 0 -1.277711 -0.730693 -0.030972 10 1 0 -2.020335 -1.220032 0.493514 11 7 0 1.276130 -0.733509 -0.030773 12 1 0 2.017703 -1.223993 0.494128 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0067892 4.9718542 2.5179538 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.8442957833 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3455558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.318505498 A.U. after 15 cycles Convg = 0.2300D-08 -V/T = 2.0117 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001188767 -0.002725913 -0.000248843 2 1 -0.000491082 -0.000673890 0.000545619 3 5 -0.001483592 0.002547969 -0.006627433 4 1 -0.000327692 0.000570271 0.007787255 5 5 0.002950893 -0.000303313 -0.000256524 6 1 0.000832265 0.000086039 0.000541369 7 7 0.013752264 -0.023894093 -0.032251652 8 1 -0.002700722 0.004706045 0.020190377 9 7 0.012603096 0.023039411 0.026303515 10 1 -0.002815689 -0.004289415 -0.021137474 11 7 -0.026263612 0.000681726 0.026297201 12 1 0.005132637 0.000255163 -0.021143408 ------------------------------------------------------------------- Cartesian Forces: Max 0.032251652 RMS 0.012996416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012646174 RMS 0.006372742 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.44D-02 DEPred=-2.13D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 6.12D-01 DXNew= 8.4853D-01 1.8372D+00 Trust test= 1.14D+00 RLast= 6.12D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Linear search step of 1.225 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06445958 RMS(Int)= 0.06777518 Iteration 2 RMS(Cart)= 0.04691374 RMS(Int)= 0.01414605 Iteration 3 RMS(Cart)= 0.00305625 RMS(Int)= 0.01377110 Iteration 4 RMS(Cart)= 0.00000881 RMS(Int)= 0.01377109 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.01377109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26227 -0.00084 -0.00700 0.00000 -0.00700 2.25528 R2 2.78309 -0.01256 -0.03805 0.00000 -0.03808 2.74500 R3 2.77837 -0.01265 -0.04178 0.00000 -0.04178 2.73659 R4 2.26247 -0.00071 -0.00516 0.00000 -0.00516 2.25730 R5 2.78386 -0.01160 -0.03280 0.00000 -0.03276 2.75111 R6 2.78373 -0.01159 -0.03255 0.00000 -0.03252 2.75121 R7 2.26228 -0.00085 -0.00703 0.00000 -0.00703 2.25525 R8 2.78324 -0.01258 -0.03821 0.00000 -0.03825 2.74500 R9 2.77820 -0.01263 -0.04148 0.00000 -0.04148 2.73673 R10 1.95286 -0.00804 -0.03273 0.00000 -0.03273 1.92013 R11 1.95112 -0.00767 -0.03130 0.00000 -0.03130 1.91982 R12 1.95112 -0.00767 -0.03130 0.00000 -0.03130 1.91982 A1 2.09759 0.00172 0.01664 0.00000 0.00922 2.10681 A2 2.09848 0.00191 0.01880 0.00000 0.01141 2.10989 A3 2.08708 -0.00363 -0.03546 0.00000 -0.02065 2.06643 A4 2.09215 0.00203 0.01429 0.00000 0.00610 2.09825 A5 2.09226 0.00203 0.01446 0.00000 0.00627 2.09853 A6 2.09755 -0.00408 -0.03078 0.00000 -0.01675 2.08080 A7 2.09754 0.00172 0.01650 0.00000 0.00908 2.10661 A8 2.09857 0.00191 0.01896 0.00000 0.01156 2.11013 A9 2.08705 -0.00363 -0.03547 0.00000 -0.02067 2.06638 A10 2.10468 0.00388 0.03879 0.00000 0.02354 2.12822 A11 2.01307 0.00065 0.09118 0.00000 0.05293 2.06599 A12 2.01285 0.00067 0.09145 0.00000 0.05321 2.06606 A13 2.09389 0.00371 0.03116 0.00000 0.01670 2.11059 A14 1.99172 0.00173 0.09397 0.00000 0.05624 2.04797 A15 2.03943 0.00005 0.09646 0.00000 0.05947 2.09890 A16 2.09385 0.00370 0.03119 0.00000 0.01673 2.11058 A17 2.03910 0.00008 0.09678 0.00000 0.05981 2.09891 A18 1.99208 0.00171 0.09363 0.00000 0.05589 2.04797 D1 -3.09686 0.00039 0.01871 0.00000 0.01938 -3.07749 D2 0.63678 -0.00885 -0.33823 0.00000 -0.34049 0.29629 D3 0.05316 0.00053 0.02134 0.00000 0.02278 0.07594 D4 -2.49639 -0.00871 -0.33560 0.00000 -0.33708 -2.83347 D5 -3.13463 0.00027 -0.00993 0.00000 -0.00867 3.13989 D6 0.61517 -0.00975 -0.36580 0.00000 -0.36874 0.24643 D7 -0.00148 0.00013 -0.01257 0.00000 -0.01209 -0.01356 D8 -2.53486 -0.00989 -0.36843 0.00000 -0.37216 -2.90702 D9 -3.03904 0.00081 0.05520 0.00000 0.05632 -2.98272 D10 0.69529 -0.00839 -0.29369 0.00000 -0.29526 0.40003 D11 0.04919 0.00044 -0.00660 0.00000 -0.00362 0.04558 D12 -2.49967 -0.00875 -0.35549 0.00000 -0.35519 -2.85486 D13 3.03869 -0.00080 -0.05508 0.00000 -0.05621 2.98249 D14 -0.69575 0.00840 0.29401 0.00000 0.29550 -0.40025 D15 -0.04953 -0.00044 0.00673 0.00000 0.00374 -0.04579 D16 2.49921 0.00877 0.35581 0.00000 0.35545 2.85465 D17 3.09658 -0.00038 -0.01847 0.00000 -0.01917 3.07741 D18 -0.63699 0.00884 0.33832 0.00000 0.34062 -0.29638 D19 -0.05350 -0.00052 -0.02119 0.00000 -0.02265 -0.07615 D20 2.49612 0.00871 0.33560 0.00000 0.33714 2.83325 D21 3.13525 -0.00028 0.00955 0.00000 0.00833 -3.13960 D22 -0.61465 0.00975 0.36561 0.00000 0.36849 -0.24616 D23 0.00215 -0.00014 0.01229 0.00000 0.01183 0.01398 D24 2.53543 0.00989 0.36834 0.00000 0.37199 2.90742 Item Value Threshold Converged? Maximum Force 0.012646 0.000450 NO RMS Force 0.006373 0.000300 NO Maximum Displacement 0.374364 0.001800 NO RMS Displacement 0.110040 0.001200 NO Predicted change in Energy=-2.956301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.389352 3.198376 -0.342877 2 1 0 1.981130 4.232913 -0.404783 3 5 0 1.372398 0.688149 -0.055982 4 1 0 1.969628 -0.346304 -0.046663 5 5 0 -0.810371 1.928076 -0.342413 6 1 0 -2.002204 1.932847 -0.403899 7 7 0 -0.055183 3.160023 -0.490776 8 1 0 -0.520098 3.965014 -0.901001 9 7 0 -0.081344 0.694296 -0.133538 10 1 0 -0.568549 -0.142389 0.174186 11 7 0 2.093629 1.950431 -0.133748 12 1 0 3.061810 1.954342 0.174007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.193440 0.000000 3 B 2.526625 3.613526 0.000000 4 H 3.604056 4.593213 1.194513 0.000000 5 B 2.540166 3.620586 2.526647 3.603979 0.000000 6 H 3.620489 4.599701 3.613621 4.593211 1.193427 7 N 1.452594 2.303271 2.887421 4.073257 1.452589 8 H 2.131956 2.564009 3.877299 5.051346 2.131994 9 N 2.911560 4.104775 1.455822 2.301495 1.448213 10 H 3.906590 5.096993 2.123687 2.555914 2.147598 11 N 1.448139 2.301269 1.455877 2.301728 2.911574 12 H 2.147535 2.587422 2.123735 2.556272 3.906555 6 7 8 9 10 6 H 0.000000 7 N 2.303128 0.000000 8 H 2.563874 1.016091 0.000000 9 N 2.301479 2.491608 3.388082 0.000000 10 H 2.587693 3.407587 4.246073 1.015926 0.000000 11 N 4.104770 2.491581 3.388037 2.511649 3.400282 12 H 5.096928 3.407529 4.246000 3.400252 4.192349 11 12 11 N 0.000000 12 H 1.015924 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.270618 0.729353 -0.024374 2 1 0 -2.300904 1.330583 -0.060889 3 5 0 0.001082 -1.452819 0.044496 4 1 0 0.002107 -2.632939 0.229369 5 5 0 1.269548 0.731255 -0.024527 6 1 0 2.298796 1.334221 -0.061241 7 7 0 -0.001058 1.434392 0.009740 8 1 0 -0.001813 2.418290 0.263482 9 7 0 1.256346 -0.716652 0.002192 10 1 0 2.097103 -1.240510 -0.223209 11 7 0 -1.255303 -0.718464 0.002080 12 1 0 -2.095244 -1.243518 -0.223573 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1544335 5.0807413 2.5655358 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.1117815502 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3455558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.348185536 A.U. after 15 cycles Convg = 0.1838D-08 -V/T = 2.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.001292379 0.003806082 -0.001299162 2 1 0.000452460 0.000861234 -0.000203016 3 5 0.001577547 -0.002712823 -0.009834255 4 1 0.000362817 -0.000599259 0.007740480 5 5 -0.003913538 0.000769157 -0.001310671 6 1 -0.000977211 0.000016188 -0.000200554 7 7 0.008504437 -0.014705593 -0.009583658 8 1 -0.002948945 0.005099324 0.007649382 9 7 0.012667441 0.014041134 0.012044452 10 1 -0.003606413 -0.003772844 -0.008524211 11 7 -0.018485109 -0.004038606 0.012052692 12 1 0.005074135 0.001236007 -0.008531478 ------------------------------------------------------------------- Cartesian Forces: Max 0.018485109 RMS 0.007234149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005547981 RMS 0.003103647 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 Use linear search instead of GDIIS. Eigenvalues --- 0.01488 0.02285 0.02287 0.02288 0.02291 Eigenvalues --- 0.02363 0.02397 0.02418 0.02537 0.15501 Eigenvalues --- 0.15652 0.15655 0.15921 0.15999 0.15999 Eigenvalues --- 0.22018 0.22046 0.22165 0.26184 0.26185 Eigenvalues --- 0.26263 0.42324 0.42459 0.43105 0.46447 Eigenvalues --- 0.46460 0.46508 0.47688 0.47688 0.48663 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.35695910D-03 EMin= 1.48778570D-02 Quartic linear search produced a step of 0.65447. Iteration 1 RMS(Cart)= 0.07406784 RMS(Int)= 0.03445081 Iteration 2 RMS(Cart)= 0.02381039 RMS(Int)= 0.00972573 Iteration 3 RMS(Cart)= 0.00061487 RMS(Int)= 0.00970056 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00970056 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00970056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25528 0.00098 -0.00458 0.00783 0.00325 2.25853 R2 2.74500 -0.00433 -0.02492 0.00167 -0.02357 2.72143 R3 2.73659 -0.00194 -0.02734 0.00941 -0.01793 2.71866 R4 2.25730 0.00076 -0.00338 0.00625 0.00287 2.26017 R5 2.75111 -0.00519 -0.02144 -0.00344 -0.02457 2.72653 R6 2.75121 -0.00523 -0.02128 -0.00357 -0.02454 2.72667 R7 2.25525 0.00099 -0.00460 0.00787 0.00326 2.25851 R8 2.74500 -0.00433 -0.02503 0.00170 -0.02365 2.72134 R9 2.73673 -0.00198 -0.02714 0.00921 -0.01793 2.71880 R10 1.92013 0.00230 -0.02142 0.01729 -0.00413 1.91600 R11 1.91982 0.00225 -0.02048 0.01669 -0.00379 1.91603 R12 1.91982 0.00226 -0.02048 0.01670 -0.00379 1.91603 A1 2.10681 0.00173 0.00603 0.00816 0.00889 2.11570 A2 2.10989 0.00192 0.00746 0.00935 0.01153 2.12142 A3 2.06643 -0.00365 -0.01352 -0.01722 -0.02045 2.04597 A4 2.09825 0.00289 0.00400 0.02193 0.01858 2.11683 A5 2.09853 0.00286 0.00411 0.02165 0.01841 2.11694 A6 2.08080 -0.00555 -0.01096 -0.03036 -0.03153 2.04927 A7 2.10661 0.00176 0.00594 0.00838 0.00902 2.11564 A8 2.11013 0.00189 0.00757 0.00910 0.01138 2.12151 A9 2.06638 -0.00364 -0.01353 -0.01719 -0.02043 2.04595 A10 2.12822 0.00268 0.01541 0.01298 0.01758 2.14579 A11 2.06599 -0.00097 0.03464 -0.00614 0.00265 2.06864 A12 2.06606 -0.00098 0.03482 -0.00629 0.00268 2.06874 A13 2.11059 0.00510 0.01093 0.02764 0.02835 2.13894 A14 2.04797 0.00015 0.03681 0.00689 0.01692 2.06489 A15 2.09890 -0.00435 0.03892 -0.03169 -0.01955 2.07935 A16 2.11058 0.00509 0.01095 0.02761 0.02835 2.13893 A17 2.09891 -0.00435 0.03914 -0.03179 -0.01942 2.07950 A18 2.04797 0.00015 0.03658 0.00699 0.01679 2.06476 D1 -3.07749 -0.00030 0.01268 -0.02649 -0.01324 -3.09072 D2 0.29629 -0.00383 -0.22284 -0.02830 -0.25104 0.04525 D3 0.07594 -0.00070 0.01491 -0.05473 -0.03936 0.03658 D4 -2.83347 -0.00423 -0.22061 -0.05654 -0.27717 -3.11063 D5 3.13989 0.00023 -0.00567 0.00020 -0.00604 3.13385 D6 0.24643 -0.00406 -0.24133 -0.01408 -0.25411 -0.00768 D7 -0.01356 0.00064 -0.00791 0.02848 0.02016 0.00660 D8 -2.90702 -0.00366 -0.24357 0.01420 -0.22792 -3.13493 D9 -2.98272 -0.00194 0.03686 -0.13235 -0.09427 -3.07699 D10 0.40003 -0.00547 -0.19324 -0.14090 -0.33546 0.06457 D11 0.04558 0.00020 -0.00237 0.00209 0.00071 0.04629 D12 -2.85486 -0.00332 -0.23246 -0.00646 -0.24048 -3.09534 D13 2.98249 0.00195 -0.03679 0.13250 0.09448 3.07696 D14 -0.40025 0.00547 0.19340 0.14091 0.33556 -0.06469 D15 -0.04579 -0.00020 0.00245 -0.00198 -0.00052 -0.04632 D16 2.85465 0.00333 0.23263 0.00643 0.24056 3.09522 D17 3.07741 0.00030 -0.01255 0.02648 0.01333 3.09074 D18 -0.29638 0.00383 0.22292 0.02831 0.25114 -0.04523 D19 -0.07615 0.00071 -0.01482 0.05484 0.03955 -0.03660 D20 2.83325 0.00424 0.22065 0.05667 0.27736 3.11061 D21 -3.13960 -0.00024 0.00545 -0.00028 0.00576 -3.13384 D22 -0.24616 0.00406 0.24117 0.01412 0.25394 0.00778 D23 0.01398 -0.00064 0.00774 -0.02869 -0.02053 -0.00655 D24 2.90742 0.00365 0.24346 -0.01430 0.22765 3.13508 Item Value Threshold Converged? Maximum Force 0.005548 0.000450 NO RMS Force 0.003104 0.000300 NO Maximum Displacement 0.377332 0.001800 NO RMS Displacement 0.096201 0.001200 NO Predicted change in Energy=-8.071146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.388663 3.189921 -0.367519 2 1 0 1.982981 4.223932 -0.445081 3 5 0 1.371325 0.689993 0.000662 4 1 0 1.964548 -0.337318 0.153012 5 5 0 -0.802693 1.924457 -0.367161 6 1 0 -1.995343 1.926582 -0.444458 7 7 0 -0.043080 3.139045 -0.514042 8 1 0 -0.538965 3.997777 -0.725421 9 7 0 -0.067297 0.715714 -0.106256 10 1 0 -0.573592 -0.155302 0.007905 11 7 0 2.068085 1.948945 -0.106590 12 1 0 3.075566 1.952029 0.007463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.195160 0.000000 3 B 2.526955 3.614075 0.000000 4 H 3.611650 4.600333 1.196031 0.000000 5 B 2.530503 3.612982 2.526965 3.611624 0.000000 6 H 3.612955 4.594005 3.614102 4.600320 1.195153 7 N 1.440120 2.299273 2.874599 4.069475 1.440073 8 H 2.120490 2.547538 3.888167 5.082546 2.120509 9 N 2.882669 4.077504 1.442820 2.303148 1.438728 10 H 3.896397 5.091066 2.120679 2.548792 2.125690 11 N 1.438652 2.301605 1.442892 2.303283 2.882683 12 H 2.125707 2.561266 2.120664 2.548854 3.896408 6 7 8 9 10 6 H 0.000000 7 N 2.299182 0.000000 8 H 2.547513 1.013906 0.000000 9 N 2.301725 2.457521 3.373095 0.000000 10 H 2.561298 3.377365 4.217467 1.013921 0.000000 11 N 4.077511 2.457513 3.373036 2.465911 3.379264 12 H 5.091070 3.377414 4.217468 3.379200 4.213929 11 12 11 N 0.000000 12 H 1.013921 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.265416 0.729250 -0.006105 2 1 0 -2.297327 1.331432 -0.036841 3 5 0 0.000341 -1.457715 0.017169 4 1 0 0.000670 -2.652132 0.079289 5 5 0 1.265086 0.729846 -0.006133 6 1 0 2.296677 1.332563 -0.036873 7 7 0 -0.000300 1.416883 0.018130 8 1 0 -0.000581 2.430322 0.048878 9 7 0 1.233100 -0.708520 -0.010037 10 1 0 2.107258 -1.221717 -0.032691 11 7 0 -1.232811 -0.709027 -0.010038 12 1 0 -2.106671 -1.222725 -0.032799 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2128717 5.1870313 2.6006307 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.5093990224 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3455558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.356509337 A.U. after 12 cycles Convg = 0.8268D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.002430415 0.005713202 0.000572386 2 1 0.000206768 -0.000290547 -0.000786916 3 5 0.002278903 -0.003908006 -0.000231031 4 1 -0.000358220 0.000635202 0.001599222 5 5 -0.006146461 0.000719455 0.000576585 6 1 0.000145464 -0.000335611 -0.000784666 7 7 0.000549873 -0.000900237 -0.000591346 8 1 -0.002148022 0.003710354 0.000183935 9 7 0.003701152 0.000486173 0.000242193 10 1 -0.002519664 -0.003315312 -0.000516881 11 7 -0.002271815 -0.003051985 0.000259821 12 1 0.004131607 0.000537312 -0.000523303 ------------------------------------------------------------------- Cartesian Forces: Max 0.006146461 RMS 0.002274634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005010647 RMS 0.001717838 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.32D-03 DEPred=-8.07D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 9.41D-01 DXNew= 1.4270D+00 2.8221D+00 Trust test= 1.03D+00 RLast= 9.41D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01407 0.02285 0.02287 0.02287 0.02287 Eigenvalues --- 0.02288 0.02292 0.02365 0.02536 0.15957 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16003 Eigenvalues --- 0.21964 0.21994 0.22113 0.26185 0.26185 Eigenvalues --- 0.26275 0.42288 0.42343 0.44803 0.46453 Eigenvalues --- 0.46461 0.46516 0.47688 0.47688 0.48882 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.41752193D-04 EMin= 1.40714626D-02 Quartic linear search produced a step of 0.07986. Iteration 1 RMS(Cart)= 0.02293327 RMS(Int)= 0.00039877 Iteration 2 RMS(Cart)= 0.00030225 RMS(Int)= 0.00030500 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00030500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25853 -0.00010 0.00026 -0.00070 -0.00044 2.25809 R2 2.72143 0.00407 -0.00188 0.01096 0.00908 2.73051 R3 2.71866 0.00501 -0.00143 0.01255 0.01111 2.72977 R4 2.26017 -0.00052 0.00023 -0.00232 -0.00210 2.25808 R5 2.72653 0.00242 -0.00196 0.00711 0.00515 2.73168 R6 2.72667 0.00239 -0.00196 0.00704 0.00508 2.73175 R7 2.25851 -0.00009 0.00026 -0.00069 -0.00043 2.25808 R8 2.72134 0.00409 -0.00189 0.01101 0.00912 2.73046 R9 2.71880 0.00497 -0.00143 0.01246 0.01103 2.72983 R10 1.91600 0.00415 -0.00033 0.00897 0.00864 1.92464 R11 1.91603 0.00405 -0.00030 0.00875 0.00845 1.92448 R12 1.91603 0.00405 -0.00030 0.00875 0.00845 1.92448 A1 2.11570 0.00055 0.00071 0.00252 0.00306 2.11877 A2 2.12142 0.00012 0.00092 -0.00036 0.00039 2.12181 A3 2.04597 -0.00066 -0.00163 -0.00195 -0.00336 2.04261 A4 2.11683 0.00043 0.00148 0.00164 0.00288 2.11971 A5 2.11694 0.00041 0.00147 0.00155 0.00277 2.11971 A6 2.04927 -0.00083 -0.00252 -0.00317 -0.00555 2.04372 A7 2.11564 0.00056 0.00072 0.00259 0.00314 2.11878 A8 2.12151 0.00010 0.00091 -0.00044 0.00030 2.12181 A9 2.04595 -0.00065 -0.00163 -0.00194 -0.00335 2.04260 A10 2.14579 -0.00010 0.00140 0.00018 0.00120 2.14700 A11 2.06864 0.00006 0.00021 -0.00004 -0.00060 2.06804 A12 2.06874 0.00005 0.00021 -0.00009 -0.00065 2.06809 A13 2.13894 0.00114 0.00226 0.00436 0.00618 2.14512 A14 2.06489 0.00005 0.00135 0.00107 0.00159 2.06648 A15 2.07935 -0.00119 -0.00156 -0.00543 -0.00781 2.07154 A16 2.13893 0.00114 0.00226 0.00436 0.00618 2.14511 A17 2.07950 -0.00121 -0.00155 -0.00550 -0.00788 2.07162 A18 2.06476 0.00006 0.00134 0.00114 0.00165 2.06641 D1 -3.09072 -0.00065 -0.00106 -0.03154 -0.03259 -3.12331 D2 0.04525 -0.00062 -0.02005 -0.01868 -0.03873 0.00652 D3 0.03658 -0.00032 -0.00314 -0.01532 -0.01845 0.01813 D4 -3.11063 -0.00029 -0.02213 -0.00247 -0.02460 -3.13523 D5 3.13385 0.00020 -0.00048 0.00622 0.00564 3.13949 D6 -0.00768 0.00015 -0.02029 0.01593 -0.00425 -0.01193 D7 0.00660 -0.00014 0.00161 -0.01008 -0.00855 -0.00195 D8 -3.13493 -0.00019 -0.01820 -0.00037 -0.01843 3.12982 D9 -3.07699 -0.00078 -0.00753 -0.03434 -0.04175 -3.11874 D10 0.06457 -0.00083 -0.02679 -0.02469 -0.05160 0.01297 D11 0.04629 -0.00059 0.00006 -0.03361 -0.03345 0.01284 D12 -3.09534 -0.00064 -0.01920 -0.02396 -0.04329 -3.13863 D13 3.07696 0.00078 0.00754 0.03435 0.04178 3.11874 D14 -0.06469 0.00083 0.02680 0.02473 0.05164 -0.01305 D15 -0.04632 0.00059 -0.00004 0.03362 0.03348 -0.01284 D16 3.09522 0.00064 0.01921 0.02399 0.04333 3.13855 D17 3.09074 0.00065 0.00106 0.03153 0.03258 3.12332 D18 -0.04523 0.00062 0.02006 0.01867 0.03873 -0.00651 D19 -0.03660 0.00032 0.00316 0.01534 0.01848 -0.01812 D20 3.11061 0.00029 0.02215 0.00248 0.02462 3.13523 D21 -3.13384 -0.00020 0.00046 -0.00622 -0.00566 -3.13950 D22 0.00778 -0.00015 0.02028 -0.01595 0.00421 0.01200 D23 -0.00655 0.00014 -0.00164 0.01005 0.00850 0.00194 D24 3.13508 0.00019 0.01818 0.00033 0.01837 -3.12974 Item Value Threshold Converged? Maximum Force 0.005011 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.095065 0.001800 NO RMS Displacement 0.022922 0.001200 NO Predicted change in Energy=-3.749699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.391100 3.195004 -0.367911 2 1 0 1.990304 4.224214 -0.465561 3 5 0 1.374068 0.685225 0.014147 4 1 0 1.964117 -0.336486 0.203319 5 5 0 -0.808303 1.924899 -0.367577 6 1 0 -1.999246 1.920316 -0.464963 7 7 0 -0.046839 3.145603 -0.500939 8 1 0 -0.547554 4.012674 -0.687402 9 7 0 -0.065750 0.712555 -0.111453 10 1 0 -0.576377 -0.164163 -0.023437 11 7 0 2.070047 1.945962 -0.111786 12 1 0 3.084632 1.949972 -0.023925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194928 0.000000 3 B 2.538749 3.624128 0.000000 4 H 3.622993 4.609563 1.194922 0.000000 5 B 2.539791 3.623348 2.538749 3.622996 0.000000 6 H 3.623354 4.607000 3.624119 4.609555 1.194927 7 N 1.444924 2.305342 2.887516 4.082263 1.444899 8 H 2.128154 2.556303 3.905985 5.100693 2.128164 9 N 2.889764 4.084666 1.445544 2.306497 1.444563 10 H 3.908149 5.103055 2.127700 2.556408 2.129883 11 N 1.444533 2.306935 1.445580 2.306530 2.889770 12 H 2.129902 2.562181 2.127689 2.556381 3.908154 6 7 8 9 10 6 H 0.000000 7 N 2.305323 0.000000 8 H 2.556335 1.018477 0.000000 9 N 2.306959 2.464098 3.384470 0.000000 10 H 2.562138 3.385701 4.229379 1.018391 0.000000 11 N 4.084670 2.464099 3.384445 2.466358 3.385851 12 H 5.103058 3.385733 4.229387 3.385819 4.227594 11 12 11 N 0.000000 12 H 1.018390 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.269781 0.733092 -0.003408 2 1 0 -2.303289 1.332791 -0.012148 3 5 0 -0.000224 -1.465411 0.003912 4 1 0 -0.000412 -2.660118 0.026559 5 5 0 1.270010 0.732702 -0.003413 6 1 0 2.303711 1.332064 -0.012147 7 7 0 0.000234 1.422102 0.007975 8 1 0 0.000368 2.440560 0.014271 9 7 0 1.233059 -0.711388 -0.003948 10 1 0 2.113614 -1.222989 -0.001279 11 7 0 -1.233299 -0.710980 -0.003938 12 1 0 -2.113979 -1.222364 -0.001334 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1736897 5.1673598 2.5853391 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.9479770711 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3455558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.356934199 A.U. after 11 cycles Convg = 0.2311D-08 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000335820 0.000948502 -0.000259822 2 1 0.000043682 -0.000225338 -0.000171723 3 5 0.000305886 -0.000507292 -0.000590459 4 1 -0.000122727 0.000215100 0.000528816 5 5 -0.000985220 0.000168426 -0.000257299 6 1 0.000172615 -0.000152004 -0.000171482 7 7 0.000014066 0.000000108 0.000655492 8 1 -0.000198076 0.000338249 0.000121512 9 7 0.000914231 0.000006773 -0.000074696 10 1 -0.000422371 -0.000227674 0.000144314 11 7 -0.000466778 -0.000823400 -0.000065207 12 1 0.000408871 0.000258551 0.000140554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985220 RMS 0.000414825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000631611 RMS 0.000238058 Search for a local minimum. Step number 7 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -4.25D-04 DEPred=-3.75D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.4000D+00 4.6213D-01 Trust test= 1.13D+00 RLast= 1.54D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.01355 0.02221 0.02286 0.02287 0.02287 Eigenvalues --- 0.02289 0.02302 0.02362 0.02428 0.15795 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16006 Eigenvalues --- 0.21760 0.21999 0.22077 0.26185 0.26185 Eigenvalues --- 0.26240 0.42232 0.42355 0.44515 0.46251 Eigenvalues --- 0.46457 0.46466 0.47683 0.47688 0.48380 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.90216920D-05 EMin= 1.35497509D-02 Quartic linear search produced a step of 0.19041. Iteration 1 RMS(Cart)= 0.00712268 RMS(Int)= 0.00004345 Iteration 2 RMS(Cart)= 0.00004595 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25809 -0.00016 -0.00008 -0.00063 -0.00071 2.25738 R2 2.73051 0.00042 0.00173 0.00002 0.00175 2.73226 R3 2.72977 0.00063 0.00212 0.00019 0.00230 2.73208 R4 2.25808 -0.00016 -0.00040 -0.00039 -0.00079 2.25728 R5 2.73168 0.00005 0.00098 -0.00045 0.00053 2.73221 R6 2.73175 0.00003 0.00097 -0.00048 0.00049 2.73224 R7 2.25808 -0.00016 -0.00008 -0.00062 -0.00071 2.25738 R8 2.73046 0.00043 0.00174 0.00004 0.00177 2.73224 R9 2.72983 0.00062 0.00210 0.00017 0.00227 2.73210 R10 1.92464 0.00036 0.00165 -0.00031 0.00134 1.92598 R11 1.92448 0.00042 0.00161 -0.00014 0.00147 1.92595 R12 1.92448 0.00042 0.00161 -0.00014 0.00147 1.92595 A1 2.11877 0.00020 0.00058 0.00085 0.00145 2.12021 A2 2.12181 -0.00007 0.00007 -0.00077 -0.00069 2.12112 A3 2.04261 -0.00014 -0.00064 -0.00008 -0.00076 2.04185 A4 2.11971 0.00010 0.00055 0.00025 0.00078 2.12049 A5 2.11971 0.00010 0.00053 0.00025 0.00076 2.12047 A6 2.04372 -0.00020 -0.00106 -0.00040 -0.00150 2.04221 A7 2.11878 0.00021 0.00060 0.00085 0.00146 2.12023 A8 2.12181 -0.00007 0.00006 -0.00077 -0.00071 2.12110 A9 2.04260 -0.00014 -0.00064 -0.00008 -0.00076 2.04185 A10 2.14700 -0.00004 0.00023 -0.00013 0.00006 2.14706 A11 2.06804 0.00003 -0.00011 0.00011 0.00001 2.06804 A12 2.06809 0.00002 -0.00012 0.00008 -0.00003 2.06806 A13 2.14512 0.00026 0.00118 0.00042 0.00157 2.14669 A14 2.06648 0.00009 0.00030 0.00075 0.00106 2.06754 A15 2.07154 -0.00035 -0.00149 -0.00111 -0.00259 2.06895 A16 2.14511 0.00026 0.00118 0.00043 0.00158 2.14669 A17 2.07162 -0.00036 -0.00150 -0.00116 -0.00265 2.06897 A18 2.06641 0.00010 0.00032 0.00078 0.00110 2.06751 D1 -3.12331 -0.00019 -0.00620 -0.00510 -0.01132 -3.13463 D2 0.00652 -0.00004 -0.00738 0.00123 -0.00615 0.00037 D3 0.01813 -0.00026 -0.00351 -0.01079 -0.01431 0.00382 D4 -3.13523 -0.00012 -0.00468 -0.00446 -0.00914 3.13882 D5 3.13949 0.00001 0.00107 -0.00058 0.00048 3.13997 D6 -0.01193 0.00016 -0.00081 0.00630 0.00549 -0.00644 D7 -0.00195 0.00008 -0.00163 0.00512 0.00348 0.00152 D8 3.12982 0.00023 -0.00351 0.01200 0.00848 3.13830 D9 -3.11874 -0.00034 -0.00795 -0.01112 -0.01907 -3.13781 D10 0.01297 -0.00020 -0.00982 -0.00421 -0.01403 -0.00106 D11 0.01284 -0.00009 -0.00637 -0.00008 -0.00644 0.00640 D12 -3.13863 0.00006 -0.00824 0.00682 -0.00141 -3.14004 D13 3.11874 0.00034 0.00796 0.01110 0.01906 3.13781 D14 -0.01305 0.00020 0.00983 0.00425 0.01408 0.00103 D15 -0.01284 0.00009 0.00637 0.00007 0.00644 -0.00640 D16 3.13855 -0.00005 0.00825 -0.00678 0.00146 3.14000 D17 3.12332 0.00019 0.00620 0.00509 0.01131 3.13463 D18 -0.00651 0.00004 0.00737 -0.00124 0.00614 -0.00037 D19 -0.01812 0.00026 0.00352 0.01078 0.01430 -0.00382 D20 3.13523 0.00012 0.00469 0.00445 0.00913 -3.13882 D21 -3.13950 -0.00001 -0.00108 0.00060 -0.00047 -3.13997 D22 0.01200 -0.00016 0.00080 -0.00633 -0.00552 0.00647 D23 0.00194 -0.00008 0.00162 -0.00510 -0.00346 -0.00152 D24 -3.12974 -0.00023 0.00350 -0.01203 -0.00852 -3.13826 Item Value Threshold Converged? Maximum Force 0.000632 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.031116 0.001800 NO RMS Displacement 0.007121 0.001200 NO Predicted change in Energy=-2.543463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.391774 3.195519 -0.371237 2 1 0 1.992633 4.223048 -0.471780 3 5 0 1.374979 0.683642 0.012890 4 1 0 1.963336 -0.335115 0.219785 5 5 0 -0.809085 1.924575 -0.370910 6 1 0 -1.999402 1.917713 -0.471185 7 7 0 -0.047971 3.147587 -0.494976 8 1 0 -0.549891 4.016717 -0.672256 9 7 0 -0.064806 0.711577 -0.116121 10 1 0 -0.577495 -0.164768 -0.027377 11 7 0 2.070414 1.944630 -0.116437 12 1 0 3.085712 1.950648 -0.027884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194553 0.000000 3 B 2.541134 3.625437 0.000000 4 H 3.625103 4.610420 1.194503 0.000000 5 B 2.541473 3.625298 2.541132 3.625112 0.000000 6 H 3.625308 4.609872 3.625425 4.610419 1.194553 7 N 1.445848 2.306778 2.890284 4.084784 1.445838 8 H 2.129564 2.558748 3.909468 5.103968 2.129566 9 N 2.890792 4.085337 1.445824 2.306894 1.445763 10 H 3.909961 5.104507 2.129220 2.558502 2.130024 11 N 1.445753 2.307273 1.445837 2.306891 2.890792 12 H 2.130028 2.560403 2.129219 2.558473 3.909961 6 7 8 9 10 6 H 0.000000 7 N 2.306781 0.000000 8 H 2.558776 1.019185 0.000000 9 N 2.307270 2.465352 3.386524 0.000000 10 H 2.560373 3.386849 4.231011 1.019170 0.000000 11 N 4.085337 2.465351 3.386515 2.465682 3.386579 12 H 5.104506 3.386858 4.231012 3.386569 4.230139 11 12 11 N 0.000000 12 H 1.019170 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.272883 0.729850 0.000311 2 1 0 2.308824 1.324628 0.004907 3 5 0 -0.004304 -1.467000 -0.002041 4 1 0 -0.007792 -2.661494 -0.004867 5 5 0 -1.268579 0.737304 0.000316 6 1 0 -2.301028 1.338123 0.004913 7 7 0 0.004169 1.423271 -0.002568 8 1 0 0.007166 2.442451 -0.000920 9 7 0 -1.234920 -0.708067 0.001431 10 1 0 -2.118646 -1.215742 0.000479 11 7 0 1.230751 -0.715288 0.001430 12 1 0 2.111475 -1.228155 0.000508 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1660157 5.1649720 2.5827540 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.8533597636 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3455558. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -241.356960978 A.U. after 15 cycles Convg = 0.1944D-08 -V/T = 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000193657 -0.000108444 0.000243048 2 1 0.000036616 -0.000054030 -0.000130862 3 5 -0.000139634 0.000251030 0.000284127 4 1 0.000005004 -0.000009633 -0.000023027 5 5 0.000188592 0.000108580 0.000243074 6 1 0.000028084 -0.000058099 -0.000130992 7 7 0.000017087 -0.000023274 0.000187986 8 1 0.000105790 -0.000185363 -0.000036016 9 7 0.000142434 -0.000038464 -0.000367120 10 1 0.000036173 0.000201212 0.000047261 11 7 -0.000033606 -0.000153859 -0.000363359 12 1 -0.000192884 0.000070343 0.000045881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367120 RMS 0.000158645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000264964 RMS 0.000106067 Search for a local minimum. Step number 8 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.68D-05 DEPred=-2.54D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 4.90D-02 DXNew= 2.4000D+00 1.4704D-01 Trust test= 1.05D+00 RLast= 4.90D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01239 0.01852 0.02286 0.02287 0.02287 Eigenvalues --- 0.02289 0.02300 0.02324 0.02815 0.15569 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.21702 0.22000 0.22121 0.26185 0.26188 Eigenvalues --- 0.26248 0.42240 0.42356 0.45724 0.46429 Eigenvalues --- 0.46465 0.46474 0.47687 0.47688 0.52473 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.40889837D-06. DIIS coeffs: 1.04964 -0.04964 Iteration 1 RMS(Cart)= 0.00203946 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000452 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25738 -0.00002 -0.00004 -0.00006 -0.00010 2.25728 R2 2.73226 -0.00026 0.00009 -0.00034 -0.00026 2.73200 R3 2.73208 -0.00021 0.00011 -0.00017 -0.00006 2.73202 R4 2.25728 0.00001 -0.00004 0.00001 -0.00003 2.25725 R5 2.73221 -0.00025 0.00003 -0.00040 -0.00037 2.73184 R6 2.73224 -0.00025 0.00002 -0.00041 -0.00039 2.73185 R7 2.25738 -0.00002 -0.00004 -0.00006 -0.00010 2.25728 R8 2.73224 -0.00026 0.00009 -0.00034 -0.00025 2.73199 R9 2.73210 -0.00022 0.00011 -0.00019 -0.00008 2.73202 R10 1.92598 -0.00020 0.00007 -0.00023 -0.00016 1.92582 R11 1.92595 -0.00019 0.00007 -0.00019 -0.00011 1.92584 R12 1.92595 -0.00019 0.00007 -0.00019 -0.00012 1.92584 A1 2.12021 0.00004 0.00007 0.00035 0.00042 2.12063 A2 2.12112 -0.00004 -0.00003 -0.00034 -0.00037 2.12075 A3 2.04185 0.00000 -0.00004 0.00000 -0.00004 2.04180 A4 2.12049 0.00002 0.00004 0.00014 0.00018 2.12068 A5 2.12047 0.00002 0.00004 0.00015 0.00018 2.12065 A6 2.04221 -0.00005 -0.00007 -0.00028 -0.00036 2.04185 A7 2.12023 0.00004 0.00007 0.00036 0.00043 2.12066 A8 2.12110 -0.00004 -0.00004 -0.00033 -0.00037 2.12074 A9 2.04185 0.00000 -0.00004 -0.00002 -0.00006 2.04179 A10 2.14706 -0.00001 0.00000 -0.00011 -0.00011 2.14695 A11 2.06804 0.00001 0.00000 0.00007 0.00007 2.06812 A12 2.06806 0.00001 0.00000 0.00006 0.00005 2.06811 A13 2.14669 0.00003 0.00008 0.00023 0.00030 2.14699 A14 2.06754 0.00004 0.00005 0.00037 0.00042 2.06796 A15 2.06895 -0.00007 -0.00013 -0.00059 -0.00072 2.06823 A16 2.14669 0.00003 0.00008 0.00021 0.00029 2.14698 A17 2.06897 -0.00007 -0.00013 -0.00059 -0.00073 2.06824 A18 2.06751 0.00005 0.00005 0.00039 0.00045 2.06796 D1 -3.13463 -0.00011 -0.00056 -0.00566 -0.00623 -3.14085 D2 0.00037 -0.00001 -0.00031 -0.00149 -0.00180 -0.00143 D3 0.00382 -0.00002 -0.00071 -0.00162 -0.00233 0.00149 D4 3.13882 0.00007 -0.00045 0.00255 0.00210 3.14092 D5 3.13997 0.00004 0.00002 0.00192 0.00194 -3.14128 D6 -0.00644 0.00011 0.00027 0.00481 0.00508 -0.00136 D7 0.00152 -0.00005 0.00017 -0.00213 -0.00196 -0.00043 D8 3.13830 0.00002 0.00042 0.00077 0.00118 3.13949 D9 -3.13781 -0.00002 -0.00095 -0.00186 -0.00281 -3.14062 D10 -0.00106 0.00005 -0.00070 0.00105 0.00035 -0.00071 D11 0.00640 -0.00012 -0.00032 -0.00555 -0.00587 0.00053 D12 -3.14004 -0.00005 -0.00007 -0.00264 -0.00271 3.14044 D13 3.13781 0.00002 0.00095 0.00186 0.00281 3.14062 D14 0.00103 -0.00005 0.00070 -0.00103 -0.00033 0.00070 D15 -0.00640 0.00012 0.00032 0.00555 0.00587 -0.00053 D16 3.14000 0.00005 0.00007 0.00266 0.00273 -3.14045 D17 3.13463 0.00011 0.00056 0.00565 0.00622 3.14085 D18 -0.00037 0.00001 0.00030 0.00148 0.00179 0.00142 D19 -0.00382 0.00002 0.00071 0.00162 0.00233 -0.00149 D20 -3.13882 -0.00007 0.00045 -0.00255 -0.00210 -3.14092 D21 -3.13997 -0.00004 -0.00002 -0.00191 -0.00193 3.14128 D22 0.00647 -0.00011 -0.00027 -0.00483 -0.00510 0.00137 D23 -0.00152 0.00005 -0.00017 0.00213 0.00195 0.00044 D24 -3.13826 -0.00002 -0.00042 -0.00079 -0.00121 -3.13948 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.006111 0.001800 NO RMS Displacement 0.002040 0.001200 NO Predicted change in Energy=-2.977907D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.391561 3.195573 -0.370338 2 1 0 1.993270 4.222132 -0.475001 3 5 0 1.374885 0.683814 0.014490 4 1 0 1.963131 -0.334764 0.222492 5 5 0 -0.809033 1.924788 -0.370020 6 1 0 -1.998936 1.916705 -0.474412 7 7 0 -0.048262 3.148092 -0.491742 8 1 0 -0.550106 4.017079 -0.669452 9 7 0 -0.064465 0.711606 -0.117190 10 1 0 -0.577602 -0.164478 -0.029149 11 7 0 2.070230 1.944338 -0.117497 12 1 0 3.085526 1.950889 -0.029669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194500 0.000000 3 B 2.541123 3.625148 0.000000 4 H 3.625109 4.610065 1.194487 0.000000 5 B 2.541163 3.625150 2.541134 3.625126 0.000000 6 H 3.625163 4.610065 3.625150 4.610072 1.194501 7 N 1.445712 2.306879 2.890378 4.084864 1.445704 8 H 2.129416 2.559027 3.909478 5.103965 2.129409 9 N 2.890361 4.084861 1.445628 2.306820 1.445724 10 H 3.909470 5.103970 2.129251 2.558837 2.129504 11 N 1.445721 2.306963 1.445630 2.306809 2.890382 12 H 2.129509 2.559275 2.129254 2.558821 3.909490 6 7 8 9 10 6 H 0.000000 7 N 2.306891 0.000000 8 H 2.559046 1.019101 0.000000 9 N 2.306957 2.465161 3.386294 0.000000 10 H 2.559252 3.386342 4.230385 1.019109 0.000000 11 N 4.084883 2.465176 3.386307 2.465066 3.386137 12 H 5.103990 3.386359 4.230400 3.386137 4.230045 11 12 11 N 0.000000 12 H 1.019108 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.633217 -1.323455 -0.000306 2 1 0 -1.148804 -2.400952 -0.000275 3 5 0 1.462712 0.113343 0.000067 4 1 0 2.653629 0.205617 0.001072 5 5 0 -0.829549 1.210112 -0.000306 6 1 0 -1.504950 2.195336 -0.000283 7 7 0 -1.419028 -0.109954 0.000598 8 1 0 -2.435082 -0.188688 -0.000006 9 7 0 0.614294 1.283824 -0.000281 10 1 0 1.054290 2.203055 0.000987 11 7 0 0.804745 -1.173874 -0.000281 12 1 0 1.381101 -2.014346 0.000978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1665416 5.1662513 2.5831985 Standard basis: 3-21G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 108 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.8699698455 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=3455558. SCF Done: E(RB3LYP) = -241.356966299 A.U. after 13 cycles Convg = 0.3492D-08 -V/T = 2.0107 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000073682 -0.000191911 -0.000062080 2 1 0.000003611 0.000003329 0.000012020 3 5 -0.000083863 0.000141067 -0.000055325 4 1 0.000007024 -0.000011526 0.000013549 5 5 0.000219629 -0.000045249 -0.000058180 6 1 -0.000012570 -0.000001006 0.000010897 7 7 -0.000016060 -0.000003061 0.000164861 8 1 0.000060017 -0.000113286 -0.000008882 9 7 -0.000059141 0.000006839 -0.000048267 10 1 0.000038459 0.000135070 0.000037661 11 7 0.000061841 0.000054973 -0.000044993 12 1 -0.000145267 0.000024761 0.000038738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219629 RMS 0.000080563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000211660 RMS 0.000063211 Search for a local minimum. Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.32D-06 DEPred=-2.98D-06 R= 1.79D+00 SS= 1.41D+00 RLast= 1.66D-02 DXNew= 2.4000D+00 4.9849D-02 Trust test= 1.79D+00 RLast= 1.66D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.01273 0.01530 0.02286 0.02287 0.02287 Eigenvalues --- 0.02291 0.02304 0.02320 0.03380 0.15413 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16025 Eigenvalues --- 0.21952 0.22020 0.22120 0.26185 0.26186 Eigenvalues --- 0.26289 0.42266 0.42380 0.44253 0.46456 Eigenvalues --- 0.46465 0.46738 0.47688 0.47700 0.48803 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.72332105D-07. DIIS coeffs: 1.07751 -0.06797 -0.00954 Iteration 1 RMS(Cart)= 0.00047410 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25728 0.00000 -0.00001 0.00003 0.00001 2.25729 R2 2.73200 -0.00014 0.00000 -0.00028 -0.00029 2.73171 R3 2.73202 -0.00019 0.00002 -0.00037 -0.00036 2.73166 R4 2.25725 0.00002 -0.00001 0.00007 0.00006 2.25732 R5 2.73184 -0.00010 -0.00002 -0.00018 -0.00020 2.73164 R6 2.73185 -0.00009 -0.00003 -0.00017 -0.00020 2.73165 R7 2.25728 0.00001 -0.00001 0.00006 0.00004 2.25732 R8 2.73199 -0.00016 0.00000 -0.00034 -0.00034 2.73165 R9 2.73202 -0.00021 0.00002 -0.00043 -0.00042 2.73160 R10 1.92582 -0.00012 0.00000 -0.00023 -0.00023 1.92559 R11 1.92584 -0.00013 0.00001 -0.00025 -0.00025 1.92559 R12 1.92584 -0.00014 0.00001 -0.00027 -0.00027 1.92557 A1 2.12063 0.00000 0.00005 0.00000 0.00005 2.12068 A2 2.12075 -0.00001 -0.00004 -0.00010 -0.00013 2.12062 A3 2.04180 0.00001 -0.00001 0.00010 0.00009 2.04189 A4 2.12068 -0.00001 0.00002 -0.00008 -0.00006 2.12062 A5 2.12065 -0.00001 0.00002 -0.00006 -0.00004 2.12061 A6 2.04185 0.00002 -0.00004 0.00014 0.00010 2.04195 A7 2.12066 0.00000 0.00005 -0.00001 0.00004 2.12070 A8 2.12074 -0.00001 -0.00004 -0.00006 -0.00010 2.12064 A9 2.04179 0.00001 -0.00001 0.00007 0.00006 2.04185 A10 2.14695 0.00001 -0.00001 -0.00001 -0.00001 2.14694 A11 2.06812 0.00000 0.00001 0.00003 0.00003 2.06815 A12 2.06811 -0.00001 0.00000 -0.00002 -0.00001 2.06810 A13 2.14699 -0.00002 0.00004 -0.00012 -0.00008 2.14691 A14 2.06796 0.00004 0.00004 0.00023 0.00027 2.06823 A15 2.06823 -0.00002 -0.00008 -0.00011 -0.00019 2.06804 A16 2.14698 -0.00004 0.00004 -0.00018 -0.00015 2.14683 A17 2.06824 0.00000 -0.00008 0.00000 -0.00009 2.06816 A18 2.06796 0.00003 0.00005 0.00019 0.00023 2.06819 D1 -3.14085 0.00000 -0.00059 -0.00033 -0.00092 3.14141 D2 -0.00143 0.00003 -0.00020 0.00122 0.00102 -0.00040 D3 0.00149 -0.00003 -0.00032 -0.00127 -0.00159 -0.00010 D4 3.14092 0.00000 0.00008 0.00028 0.00035 3.14127 D5 -3.14128 -0.00001 0.00016 -0.00036 -0.00020 -3.14148 D6 -0.00136 0.00001 0.00045 0.00091 0.00136 0.00000 D7 -0.00043 0.00002 -0.00012 0.00059 0.00047 0.00004 D8 3.13949 0.00004 0.00017 0.00186 0.00203 3.14152 D9 -3.14062 -0.00002 -0.00040 -0.00053 -0.00093 -3.14155 D10 -0.00071 0.00001 -0.00011 0.00074 0.00063 -0.00008 D11 0.00053 0.00000 -0.00052 -0.00004 -0.00056 -0.00003 D12 3.14044 0.00003 -0.00022 0.00123 0.00100 3.14144 D13 3.14062 0.00002 0.00040 0.00053 0.00093 3.14154 D14 0.00070 -0.00001 0.00011 -0.00074 -0.00063 0.00006 D15 -0.00053 0.00000 0.00052 0.00004 0.00055 0.00003 D16 -3.14045 -0.00003 0.00023 -0.00123 -0.00101 -3.14146 D17 3.14085 0.00000 0.00059 0.00033 0.00092 -3.14142 D18 0.00142 -0.00003 0.00020 -0.00122 -0.00102 0.00040 D19 -0.00149 0.00003 0.00032 0.00127 0.00159 0.00010 D20 -3.14092 0.00000 -0.00008 -0.00028 -0.00035 -3.14127 D21 3.14128 0.00001 -0.00015 0.00036 0.00020 3.14149 D22 0.00137 -0.00001 -0.00045 -0.00091 -0.00136 0.00001 D23 0.00044 -0.00002 0.00012 -0.00058 -0.00047 -0.00003 D24 -3.13948 -0.00004 -0.00018 -0.00185 -0.00203 -3.14150 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.001449 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-4.663612D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4457 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.4457 -DE/DX = -0.0002 ! ! R4 R(3,4) 1.1945 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4456 -DE/DX = -0.0001 ! ! R6 R(3,11) 1.4456 -DE/DX = -0.0001 ! ! R7 R(5,6) 1.1945 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4457 -DE/DX = -0.0002 ! ! R9 R(5,9) 1.4457 -DE/DX = -0.0002 ! ! R10 R(7,8) 1.0191 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.0191 -DE/DX = -0.0001 ! ! R12 R(11,12) 1.0191 -DE/DX = -0.0001 ! ! A1 A(2,1,7) 121.5033 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.5101 -DE/DX = 0.0 ! ! A3 A(7,1,11) 116.9866 -DE/DX = 0.0 ! ! A4 A(4,3,9) 121.5058 -DE/DX = 0.0 ! ! A5 A(4,3,11) 121.5046 -DE/DX = 0.0 ! ! A6 A(9,3,11) 116.9897 -DE/DX = 0.0 ! ! A7 A(6,5,7) 121.5049 -DE/DX = 0.0 ! ! A8 A(6,5,9) 121.5093 -DE/DX = 0.0 ! ! A9 A(7,5,9) 116.9858 -DE/DX = 0.0 ! ! A10 A(1,7,5) 123.0113 -DE/DX = 0.0 ! ! A11 A(1,7,8) 118.4943 -DE/DX = 0.0 ! ! A12 A(5,7,8) 118.4942 -DE/DX = 0.0 ! ! A13 A(3,9,5) 123.0137 -DE/DX = 0.0 ! ! A14 A(3,9,10) 118.4853 -DE/DX = 0.0 ! ! A15 A(5,9,10) 118.5009 -DE/DX = 0.0 ! ! A16 A(1,11,3) 123.0128 -DE/DX = 0.0 ! ! A17 A(1,11,12) 118.5017 -DE/DX = 0.0 ! ! A18 A(3,11,12) 118.4855 -DE/DX = 0.0 ! ! D1 D(2,1,7,5) 180.0423 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -0.0817 -DE/DX = 0.0 ! ! D3 D(11,1,7,5) 0.0853 -DE/DX = 0.0 ! ! D4 D(11,1,7,8) 179.9613 -DE/DX = 0.0 ! ! D5 D(2,1,11,3) -179.9818 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) -0.0776 -DE/DX = 0.0 ! ! D7 D(7,1,11,3) -0.0249 -DE/DX = 0.0 ! ! D8 D(7,1,11,12) 179.8793 -DE/DX = 0.0 ! ! D9 D(4,3,9,5) -179.9442 -DE/DX = 0.0 ! ! D10 D(4,3,9,10) -0.0405 -DE/DX = 0.0 ! ! D11 D(11,3,9,5) 0.0303 -DE/DX = 0.0 ! ! D12 D(11,3,9,10) 179.9339 -DE/DX = 0.0 ! ! D13 D(4,3,11,1) 179.9442 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 0.04 -DE/DX = 0.0 ! ! D15 D(9,3,11,1) -0.0303 -DE/DX = 0.0 ! ! D16 D(9,3,11,12) -179.9345 -DE/DX = 0.0 ! ! D17 D(6,5,7,1) -180.0427 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) 0.0813 -DE/DX = 0.0 ! ! D19 D(9,5,7,1) -0.0854 -DE/DX = 0.0 ! ! D20 D(9,5,7,8) -179.9613 -DE/DX = 0.0 ! ! D21 D(6,5,9,3) 179.9823 -DE/DX = 0.0 ! ! D22 D(6,5,9,10) 0.0786 -DE/DX = 0.0 ! ! D23 D(7,5,9,3) 0.0249 -DE/DX = 0.0 ! ! D24 D(7,5,9,10) -179.8787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.391561 3.195573 -0.370338 2 1 0 1.993270 4.222132 -0.475001 3 5 0 1.374885 0.683814 0.014490 4 1 0 1.963131 -0.334764 0.222492 5 5 0 -0.809033 1.924788 -0.370020 6 1 0 -1.998936 1.916705 -0.474412 7 7 0 -0.048262 3.148092 -0.491742 8 1 0 -0.550106 4.017079 -0.669452 9 7 0 -0.064465 0.711606 -0.117190 10 1 0 -0.577602 -0.164478 -0.029149 11 7 0 2.070230 1.944338 -0.117497 12 1 0 3.085526 1.950889 -0.029669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194500 0.000000 3 B 2.541123 3.625148 0.000000 4 H 3.625109 4.610065 1.194487 0.000000 5 B 2.541163 3.625150 2.541134 3.625126 0.000000 6 H 3.625163 4.610065 3.625150 4.610072 1.194501 7 N 1.445712 2.306879 2.890378 4.084864 1.445704 8 H 2.129416 2.559027 3.909478 5.103965 2.129409 9 N 2.890361 4.084861 1.445628 2.306820 1.445724 10 H 3.909470 5.103970 2.129251 2.558837 2.129504 11 N 1.445721 2.306963 1.445630 2.306809 2.890382 12 H 2.129509 2.559275 2.129254 2.558821 3.909490 6 7 8 9 10 6 H 0.000000 7 N 2.306891 0.000000 8 H 2.559046 1.019101 0.000000 9 N 2.306957 2.465161 3.386294 0.000000 10 H 2.559252 3.386342 4.230385 1.019109 0.000000 11 N 4.084883 2.465176 3.386307 2.465066 3.386137 12 H 5.103990 3.386359 4.230400 3.386137 4.230045 11 12 11 N 0.000000 12 H 1.019108 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.633217 -1.323455 -0.000306 2 1 0 -1.148804 -2.400952 -0.000275 3 5 0 1.462712 0.113343 0.000067 4 1 0 2.653629 0.205617 0.001072 5 5 0 -0.829549 1.210112 -0.000306 6 1 0 -1.504950 2.195336 -0.000283 7 7 0 -1.419028 -0.109954 0.000598 8 1 0 -2.435082 -0.188688 -0.000006 9 7 0 0.614294 1.283824 -0.000281 10 1 0 1.054290 2.203055 0.000987 11 7 0 0.804745 -1.173874 -0.000281 12 1 0 1.381101 -2.014346 0.000978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1665416 5.1662513 2.5831985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.24052 -14.24043 -14.24042 -6.71218 -6.71199 Alpha occ. eigenvalues -- -6.71196 -0.88629 -0.83356 -0.83355 -0.55178 Alpha occ. eigenvalues -- -0.52718 -0.52717 -0.43506 -0.43504 -0.43315 Alpha occ. eigenvalues -- -0.38998 -0.35916 -0.32234 -0.32234 -0.27304 Alpha occ. eigenvalues -- -0.27303 Alpha virt. eigenvalues -- 0.02577 0.02579 0.10901 0.12656 0.14293 Alpha virt. eigenvalues -- 0.14293 0.18926 0.21056 0.21058 0.25654 Alpha virt. eigenvalues -- 0.28986 0.28987 0.34809 0.37100 0.37103 Alpha virt. eigenvalues -- 0.44422 0.46785 0.46786 0.50647 0.50650 Alpha virt. eigenvalues -- 0.55432 0.60513 0.60516 0.70564 0.75259 Alpha virt. eigenvalues -- 0.96652 0.96656 1.07077 1.09643 1.09644 Alpha virt. eigenvalues -- 1.14828 1.14829 1.16967 1.16968 1.18658 Alpha virt. eigenvalues -- 1.26637 1.43846 1.50269 1.50273 1.60412 Alpha virt. eigenvalues -- 1.66775 1.66784 2.53493 2.53498 2.62766 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.434077 0.396231 -0.020275 0.002314 -0.020282 0.002314 2 H 0.396231 0.692673 0.002313 -0.000040 0.002314 -0.000040 3 B -0.020275 0.002313 3.434138 0.396246 -0.020292 0.002313 4 H 0.002314 -0.000040 0.396246 0.692654 0.002314 -0.000040 5 B -0.020282 0.002314 -0.020292 0.002314 3.434044 0.396231 6 H 0.002314 -0.000040 0.002313 -0.000040 0.396231 0.692656 7 N 0.387063 -0.032093 -0.006259 0.000012 0.387073 -0.032088 8 H -0.026086 -0.003481 0.000725 0.000003 -0.026084 -0.003481 9 N -0.006257 0.000012 0.387068 -0.032094 0.387045 -0.032086 10 H 0.000725 0.000003 -0.026098 -0.003482 -0.026071 -0.003479 11 N 0.387081 -0.032081 0.387081 -0.032092 -0.006255 0.000012 12 H -0.026075 -0.003481 -0.026093 -0.003484 0.000725 0.000003 7 8 9 10 11 12 1 B 0.387063 -0.026086 -0.006257 0.000725 0.387081 -0.026075 2 H -0.032093 -0.003481 0.000012 0.000003 -0.032081 -0.003481 3 B -0.006259 0.000725 0.387068 -0.026098 0.387081 -0.026093 4 H 0.000012 0.000003 -0.032094 -0.003482 -0.032092 -0.003484 5 B 0.387073 -0.026084 0.387045 -0.026071 -0.006255 0.000725 6 H -0.032088 -0.003481 -0.032086 -0.003479 0.000012 0.000003 7 N 6.789203 0.324436 -0.024008 0.001287 -0.024020 0.001287 8 H 0.324436 0.426448 0.001287 -0.000047 0.001287 -0.000047 9 N -0.024008 0.001287 6.789263 0.324431 -0.024027 0.001288 10 H 0.001287 -0.000047 0.324431 0.426464 0.001287 -0.000047 11 N -0.024020 0.001287 -0.024027 0.001287 6.789165 0.324440 12 H 0.001287 -0.000047 0.001288 -0.000047 0.324440 0.426445 Mulliken atomic charges: 1 1 B 0.489169 2 H -0.022332 3 B 0.489134 4 H -0.022312 5 B 0.489239 6 H -0.022315 7 N -0.771894 8 H 0.305042 9 N -0.771922 10 H 0.305029 11 N -0.771878 12 H 0.305040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.466837 3 B 0.466822 5 B 0.466924 7 N -0.466852 9 N -0.466893 11 N -0.466838 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 484.6575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0000 Z= 0.0013 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4292 YY= -33.4303 ZZ= -37.5852 XY= -0.0003 XZ= 0.0075 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3857 YY= 1.3846 ZZ= -2.7703 XY= -0.0003 XZ= 0.0075 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.9182 YYY= 3.5246 ZZZ= 0.0023 XYY= 14.9187 XXY= -3.5246 XXZ= -0.0013 XZZ= -0.0002 YZZ= 0.0003 YYZ= 0.0221 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.8662 YYYY= -308.8667 ZZZZ= -37.5100 XXXY= -0.0021 XXXZ= 0.0040 YYYX= 0.0001 YYYZ= 0.0049 ZZZX= 0.0003 ZZZY= 0.0001 XXYY= -102.9497 XXZZ= -63.6439 YYZZ= -63.6405 XXYZ= -0.0028 YYXZ= 0.0200 ZZXY= -0.0003 N-N= 1.958699698455D+02 E-N=-9.522722208774D+02 KE= 2.388072772385D+02 1|1|UNPC-CH-LAPTOP-03|FOpt|RB3LYP|3-21G|B3H6N3|RW507|04-Feb-2010|0||# opt b3lyp/3-21g geom=connectivity||ross_borazine_opt_2||0,1|B,1.391561 3431,3.1955731217,-0.3703375233|H,1.9932696871,4.2221316487,-0.4750013 797|B,1.3748847063,0.6838138107,0.0144896225|H,1.9631310163,-0.3347638 895,0.2224918435|B,-0.8090333146,1.9247883661,-0.3700199717|H,-1.99893 63003,1.9167049648,-0.4744124302|N,-0.0482619191,3.1480921481,-0.49174 15966|H,-0.5501064334,4.0170785503,-0.6694518635|N,-0.064464962,0.7116 059856,-0.1171896615|H,-0.5776021196,-0.1644777798,-0.0291488634|N,2.0 70230146,1.9443377781,-0.1174972817|H,3.0855256403,1.9508893054,-0.029 6685544||Version=IA32W-G09RevA.02|State=1-A|HF=-241.3569663|RMSD=3.492 e-009|RMSF=8.056e-005|Dipole=0.0000046,-0.000006,-0.000521|Quadrupole= 1.0067696,0.9602092,-1.9669788,0.0396149,0.2633017,-0.4565321|PG=C01 [ X(B3H6N3)]||@ THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS ARE CONDEMNED TO REPEAT THEM. Job cpu time: 0 days 0 hours 7 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 04 14:36:31 2010.