Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2018 ****************************************** %chk=H:\3rd year lab\hjw_Borazine_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.23574 2.30382 -0.00168 H -1.52398 2.80307 -0.81878 N 0.85674 1.09539 0. H 1.43479 1.09495 -0.816 N -1.23596 -0.11236 0. H -1.5245 -0.6129 -0.81621 B -1.93334 1.09562 -0.00068 H -3.11334 1.09542 -0.00042 B 0.15909 2.3039 -0.0012 H 0.7487 3.32603 -0.00181 B 0.1592 -0.11236 0. H 0.74941 -1.13415 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,7) 1.3951 estimate D2E/DX2 ! ! R3 R(1,9) 1.3948 estimate D2E/DX2 ! ! R4 R(3,4) 1.0 estimate D2E/DX2 ! ! R5 R(3,9) 1.3954 estimate D2E/DX2 ! ! R6 R(3,11) 1.3947 estimate D2E/DX2 ! ! R7 R(5,6) 1.0 estimate D2E/DX2 ! ! R8 R(5,7) 1.3948 estimate D2E/DX2 ! ! R9 R(5,11) 1.3952 estimate D2E/DX2 ! ! R10 R(7,8) 1.18 estimate D2E/DX2 ! ! R11 R(9,10) 1.18 estimate D2E/DX2 ! ! R12 R(11,12) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,7) 106.7867 estimate D2E/DX2 ! ! A2 A(2,1,9) 106.7682 estimate D2E/DX2 ! ! A3 A(7,1,9) 120.0047 estimate D2E/DX2 ! ! A4 A(4,3,9) 106.7788 estimate D2E/DX2 ! ! A5 A(4,3,11) 106.7815 estimate D2E/DX2 ! ! A6 A(9,3,11) 119.9942 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.7873 estimate D2E/DX2 ! ! A8 A(6,5,11) 106.7708 estimate D2E/DX2 ! ! A9 A(7,5,11) 119.9985 estimate D2E/DX2 ! ! A10 A(1,7,5) 120.0 estimate D2E/DX2 ! ! A11 A(1,7,8) 120.011 estimate D2E/DX2 ! ! A12 A(5,7,8) 119.989 estimate D2E/DX2 ! ! A13 A(1,9,3) 119.994 estimate D2E/DX2 ! ! A14 A(1,9,10) 119.9816 estimate D2E/DX2 ! ! A15 A(3,9,10) 120.0244 estimate D2E/DX2 ! ! A16 A(3,11,5) 120.0086 estimate D2E/DX2 ! ! A17 A(3,11,12) 119.9797 estimate D2E/DX2 ! ! A18 A(5,11,12) 120.0116 estimate D2E/DX2 ! ! D1 D(2,1,7,5) 121.4406 estimate D2E/DX2 ! ! D2 D(2,1,7,8) -58.5594 estimate D2E/DX2 ! ! D3 D(9,1,7,5) -0.0376 estimate D2E/DX2 ! ! D4 D(9,1,7,8) 179.9624 estimate D2E/DX2 ! ! D5 D(2,1,9,3) -121.4742 estimate D2E/DX2 ! ! D6 D(2,1,9,10) 58.5258 estimate D2E/DX2 ! ! D7 D(7,1,9,3) 0.0131 estimate D2E/DX2 ! ! D8 D(7,1,9,10) -179.9869 estimate D2E/DX2 ! ! D9 D(4,3,9,1) 121.5162 estimate D2E/DX2 ! ! D10 D(4,3,9,10) -58.4838 estimate D2E/DX2 ! ! D11 D(11,3,9,1) 0.0341 estimate D2E/DX2 ! ! D12 D(11,3,9,10) -179.9659 estimate D2E/DX2 ! ! D13 D(4,3,11,5) -121.5376 estimate D2E/DX2 ! ! D14 D(4,3,11,12) 58.4624 estimate D2E/DX2 ! ! D15 D(9,3,11,5) -0.0568 estimate D2E/DX2 ! ! D16 D(9,3,11,12) 179.9432 estimate D2E/DX2 ! ! D17 D(6,5,7,1) -121.463 estimate D2E/DX2 ! ! D18 D(6,5,7,8) 58.537 estimate D2E/DX2 ! ! D19 D(11,5,7,1) 0.0149 estimate D2E/DX2 ! ! D20 D(11,5,7,8) -179.9851 estimate D2E/DX2 ! ! D21 D(6,5,11,3) 121.5184 estimate D2E/DX2 ! ! D22 D(6,5,11,12) -58.4816 estimate D2E/DX2 ! ! D23 D(7,5,11,3) 0.0323 estimate D2E/DX2 ! ! D24 D(7,5,11,12) -179.9677 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 7 0 -1.235736 2.303822 -0.001678 2 1 0 -1.523983 2.803072 -0.818785 3 7 0 0.856743 1.095391 0.000000 4 1 0 1.434795 1.094955 -0.816000 5 7 0 -1.235955 -0.112360 0.000000 6 1 0 -1.524499 -0.612896 -0.816214 7 5 0 -1.933337 1.095616 -0.000682 8 1 0 -3.113337 1.095422 -0.000416 9 5 0 0.159089 2.303900 -0.001199 10 1 0 0.748704 3.326033 -0.001808 11 5 0 0.159205 -0.112360 0.000000 12 1 0 0.749412 -1.134150 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 N 2.416356 3.042111 0.000000 4 H 3.042403 3.416437 1.000000 0.000000 5 N 2.416183 3.041893 2.416205 3.042428 0.000000 6 H 3.042056 3.415970 3.042165 3.416749 1.000000 7 B 1.395138 1.937077 2.790080 3.465408 1.394829 8 H 2.232850 2.472214 3.970080 4.620679 2.232330 9 B 1.394825 1.936582 1.395427 1.937234 2.790065 10 H 2.232244 2.471041 2.233257 2.472112 3.970065 11 B 2.789946 3.464574 1.394712 1.936645 1.395160 12 H 3.969946 4.619573 2.232123 2.470731 2.232877 6 7 8 9 10 6 H 0.000000 7 B 1.936816 0.000000 8 H 2.471494 1.180000 0.000000 9 B 3.465028 2.416236 3.488437 0.000000 10 H 4.620159 3.488280 4.459931 1.180000 0.000000 11 B 1.936905 2.416183 3.488304 2.416260 3.488560 12 H 2.471555 3.488410 4.460025 3.488362 4.460183 11 12 11 B 0.000000 12 H 1.180000 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 7 0 0.949035 1.022444 -0.058072 2 1 0 1.341515 1.445364 0.758688 3 7 0 -1.360062 0.310513 -0.058644 4 1 0 -1.923426 0.439285 0.757468 5 7 0 0.411003 -1.333073 -0.058347 6 1 0 0.581053 -1.884883 0.758102 7 5 0 1.359958 -0.310805 -0.058502 8 1 0 2.510263 -0.573860 -0.058995 9 5 0 -0.410723 1.333240 -0.058282 10 1 0 -0.757825 2.461035 -0.058152 11 5 0 -0.949099 -1.022278 -0.058077 12 1 0 -1.752096 -1.886913 -0.057369 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5623936 5.5620570 2.8417917 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 203.5814847401 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.22D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.575581837 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30359 -14.30356 -14.30356 -6.74641 -6.74638 Alpha occ. eigenvalues -- -6.74632 -0.91907 -0.85779 -0.85777 -0.54682 Alpha occ. eigenvalues -- -0.53182 -0.53178 -0.44694 -0.44300 -0.44295 Alpha occ. eigenvalues -- -0.41361 -0.35224 -0.33442 -0.33439 -0.25847 Alpha occ. eigenvalues -- -0.25844 Alpha virt. eigenvalues -- -0.00032 -0.00026 0.05598 0.09108 0.11606 Alpha virt. eigenvalues -- 0.11607 0.18732 0.21459 0.21460 0.25026 Alpha virt. eigenvalues -- 0.25658 0.25660 0.29658 0.36652 0.36654 Alpha virt. eigenvalues -- 0.43846 0.45157 0.45159 0.47856 0.47857 Alpha virt. eigenvalues -- 0.54837 0.58874 0.58877 0.70679 0.71896 Alpha virt. eigenvalues -- 0.72756 0.72763 0.81907 0.83311 0.83313 Alpha virt. eigenvalues -- 0.85498 0.85887 0.85897 0.89065 0.89066 Alpha virt. eigenvalues -- 0.89830 0.94382 0.96153 0.96155 1.01529 Alpha virt. eigenvalues -- 1.06773 1.10406 1.10417 1.21716 1.21724 Alpha virt. eigenvalues -- 1.22463 1.32249 1.32254 1.36956 1.62133 Alpha virt. eigenvalues -- 1.65161 1.65169 1.68501 1.68541 1.68947 Alpha virt. eigenvalues -- 1.68956 1.79580 1.79591 1.85022 1.85024 Alpha virt. eigenvalues -- 1.98537 1.98562 2.08216 2.08221 2.10744 Alpha virt. eigenvalues -- 2.19255 2.21105 2.21111 2.25533 2.38323 Alpha virt. eigenvalues -- 2.38331 2.44765 2.49905 2.49914 2.51767 Alpha virt. eigenvalues -- 2.65023 2.65027 2.67461 2.67471 2.72379 Alpha virt. eigenvalues -- 2.78678 2.78694 2.83257 2.84354 2.84363 Alpha virt. eigenvalues -- 2.94074 3.05295 3.24191 3.24196 3.38102 Alpha virt. eigenvalues -- 3.38104 3.39896 3.50583 3.59081 3.59087 Alpha virt. eigenvalues -- 3.81499 4.22112 4.22449 4.22460 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.331921 0.355986 -0.043771 0.002589 -0.043805 0.002592 2 H 0.355986 0.454191 0.002593 -0.000526 0.002589 -0.000526 3 N -0.043771 0.002593 6.332084 0.355994 -0.043732 0.002590 4 H 0.002589 -0.000526 0.355994 0.454209 0.002593 -0.000526 5 N -0.043805 0.002589 -0.043732 0.002593 6.331962 0.355996 6 H 0.002592 -0.000526 0.002590 -0.000526 0.355996 0.454200 7 B 0.462082 -0.027997 -0.036653 0.000957 0.462279 -0.027995 8 H -0.047588 -0.004138 -0.000457 0.000023 -0.047621 -0.004144 9 B 0.462356 -0.028017 0.461947 -0.028008 -0.036669 0.000957 10 H -0.047599 -0.004149 -0.047544 -0.004137 -0.000456 0.000023 11 B -0.036666 0.000957 0.462340 -0.028023 0.462107 -0.028028 12 H -0.000456 0.000023 -0.047611 -0.004155 -0.047561 -0.004146 7 8 9 10 11 12 1 N 0.462082 -0.047588 0.462356 -0.047599 -0.036666 -0.000456 2 H -0.027997 -0.004138 -0.028017 -0.004149 0.000957 0.000023 3 N -0.036653 -0.000457 0.461947 -0.047544 0.462340 -0.047611 4 H 0.000957 0.000023 -0.028008 -0.004137 -0.028023 -0.004155 5 N 0.462279 -0.047621 -0.036669 -0.000456 0.462107 -0.047561 6 H -0.027995 -0.004144 0.000957 0.000023 -0.028028 -0.004146 7 B 3.573895 0.394131 -0.020163 0.003080 -0.020150 0.003076 8 H 0.394131 0.788686 0.003078 -0.000134 0.003080 -0.000134 9 B -0.020163 0.003078 3.573921 0.394120 -0.020144 0.003079 10 H 0.003080 -0.000134 0.394120 0.788611 0.003070 -0.000134 11 B -0.020150 0.003080 -0.020144 0.003070 3.573898 0.394140 12 H 0.003076 -0.000134 0.003079 -0.000134 0.394140 0.788693 Mulliken charges: 1 1 N -0.397641 2 H 0.249014 3 N -0.397781 4 H 0.249010 5 N -0.397683 6 H 0.249009 7 B 0.233458 8 H -0.084783 9 B 0.233543 10 H -0.084751 11 B 0.233420 12 H -0.084815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.148627 3 N -0.148771 5 N -0.148674 7 B 0.148675 9 B 0.148791 11 B 0.148605 Electronic spatial extent (au): = 451.0268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0012 Z= 2.8380 Tot= 2.8380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6704 YY= -38.6716 ZZ= -32.2740 XY= -0.0035 XZ= 0.0015 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1317 YY= -2.1330 ZZ= 4.2646 XY= -0.0035 XZ= 0.0015 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.3082 YYY= -3.4284 ZZZ= 3.9541 XYY= 4.2913 XXY= 3.4301 XXZ= 8.1340 XZZ= 0.0065 YZZ= 0.0020 YYZ= 8.1303 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.3435 YYYY= -322.3462 ZZZZ= -37.4888 XXXY= -0.0146 XXXZ= -7.5008 YYYX= -0.0120 YYYZ= -5.9926 ZZZX= 0.0090 ZZZY= 0.0027 XXYY= -107.4578 XXZZ= -52.2663 YYZZ= -52.2599 XXYZ= 5.9972 YYXZ= 7.5151 ZZXY= 0.0022 N-N= 2.035814847401D+02 E-N=-9.715313680514D+02 KE= 2.412465490824D+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 7 -0.009949386 0.016856478 -0.001885590 2 1 -0.019339055 0.033457376 0.005432624 3 7 0.019491375 0.000481009 -0.001889457 4 1 0.038624166 0.000005439 0.005507378 5 7 -0.009569643 -0.017050608 -0.001868615 6 1 -0.019330349 -0.033448771 0.005495148 7 5 -0.029322448 0.000135792 0.006900274 8 1 -0.010422481 0.000021840 -0.010507059 9 5 0.014871409 0.025119236 0.006901978 10 1 0.005256572 0.008979773 -0.010507386 11 5 0.014513844 -0.025510741 0.006922821 12 1 0.005175998 -0.009046820 -0.010502116 ------------------------------------------------------------------- Cartesian Forces: Max 0.038624166 RMS 0.015896502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049142566 RMS 0.018960661 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02285 0.02286 0.02287 0.02287 0.02288 Eigenvalues --- 0.02289 0.04180 0.04180 0.04515 0.11522 Eigenvalues --- 0.12354 0.12355 0.16000 0.16000 0.16000 Eigenvalues --- 0.22680 0.22680 0.22689 0.26185 0.26185 Eigenvalues --- 0.26185 0.42686 0.42704 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 0.47688 0.47688 0.47688 RFO step: Lambda=-6.42322301D-02 EMin= 2.28466732D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.10364577 RMS(Int)= 0.00654804 Iteration 2 RMS(Cart)= 0.00563713 RMS(Int)= 0.00111270 Iteration 3 RMS(Cart)= 0.00001665 RMS(Int)= 0.00111254 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01784 0.00000 0.03178 0.03178 1.92150 R2 2.63643 0.04886 0.00000 0.08910 0.08910 2.72553 R3 2.63584 0.04909 0.00000 0.08942 0.08942 2.72526 R4 1.88973 0.01783 0.00000 0.03176 0.03176 1.92149 R5 2.63697 0.04863 0.00000 0.08874 0.08874 2.72572 R6 2.63562 0.04914 0.00000 0.08948 0.08949 2.72511 R7 1.88973 0.01784 0.00000 0.03177 0.03177 1.92150 R8 2.63584 0.04907 0.00000 0.08940 0.08940 2.72525 R9 2.63647 0.04884 0.00000 0.08908 0.08908 2.72555 R10 2.22988 0.01042 0.00000 0.03080 0.03080 2.26068 R11 2.22988 0.01041 0.00000 0.03077 0.03077 2.26065 R12 2.22988 0.01042 0.00000 0.03081 0.03081 2.26069 A1 1.86378 0.00971 0.00000 0.07263 0.06968 1.93346 A2 1.86346 0.00974 0.00000 0.07278 0.06983 1.93329 A3 2.09448 -0.00673 0.00000 -0.01592 -0.01676 2.07772 A4 1.86364 0.00971 0.00000 0.07268 0.06972 1.93336 A5 1.86369 0.00972 0.00000 0.07275 0.06979 1.93348 A6 2.09429 -0.00668 0.00000 -0.01579 -0.01662 2.07767 A7 1.86379 0.00971 0.00000 0.07265 0.06970 1.93349 A8 1.86350 0.00974 0.00000 0.07276 0.06981 1.93331 A9 2.09437 -0.00672 0.00000 -0.01584 -0.01667 2.07769 A10 2.09440 0.00670 0.00000 0.01586 0.01659 2.11099 A11 2.09459 -0.00339 0.00000 -0.00810 -0.00877 2.08582 A12 2.09420 -0.00331 0.00000 -0.00776 -0.00843 2.08577 A13 2.09429 0.00674 0.00000 0.01593 0.01667 2.11096 A14 2.09407 -0.00330 0.00000 -0.00766 -0.00833 2.08574 A15 2.09482 -0.00344 0.00000 -0.00827 -0.00894 2.08588 A16 2.09455 0.00668 0.00000 0.01576 0.01650 2.11105 A17 2.09404 -0.00329 0.00000 -0.00765 -0.00832 2.08572 A18 2.09460 -0.00339 0.00000 -0.00811 -0.00878 2.08582 D1 2.11954 0.01686 0.00000 0.16864 0.16921 2.28875 D2 -1.02205 0.01347 0.00000 0.13111 0.13169 -0.89036 D3 -0.00066 0.00007 0.00000 0.01875 0.01817 0.01751 D4 3.14094 -0.00332 0.00000 -0.01878 -0.01935 3.12158 D5 -2.12012 -0.01685 0.00000 -0.16851 -0.16909 -2.28922 D6 1.02147 -0.01346 0.00000 -0.13103 -0.13161 0.88986 D7 0.00023 -0.00007 0.00000 -0.01871 -0.01813 -0.01790 D8 -3.14136 0.00332 0.00000 0.01877 0.01935 -3.12201 D9 2.12086 0.01685 0.00000 0.16856 0.16914 2.29000 D10 -1.02074 0.01347 0.00000 0.13107 0.13166 -0.88908 D11 0.00060 0.00006 0.00000 0.01862 0.01804 0.01863 D12 -3.14100 -0.00333 0.00000 -0.01888 -0.01945 3.12274 D13 -2.12123 -0.01685 0.00000 -0.16850 -0.16908 -2.29031 D14 1.02036 -0.01347 0.00000 -0.13105 -0.13164 0.88873 D15 -0.00099 -0.00006 0.00000 -0.01858 -0.01800 -0.01899 D16 3.14060 0.00333 0.00000 0.01886 0.01944 -3.12315 D17 -2.11993 -0.01686 0.00000 -0.16862 -0.16920 -2.28913 D18 1.02166 -0.01347 0.00000 -0.13110 -0.13168 0.88998 D19 0.00026 -0.00007 0.00000 -0.01870 -0.01812 -0.01786 D20 -3.14133 0.00333 0.00000 0.01882 0.01940 -3.12193 D21 2.12090 0.01685 0.00000 0.16849 0.16907 2.28996 D22 -1.02070 0.01346 0.00000 0.13104 0.13163 -0.88907 D23 0.00056 0.00006 0.00000 0.01864 0.01805 0.01862 D24 -3.14103 -0.00332 0.00000 -0.01882 -0.01939 3.12277 Item Value Threshold Converged? Maximum Force 0.049143 0.000450 NO RMS Force 0.018961 0.000300 NO Maximum Displacement 0.368686 0.001800 NO RMS Displacement 0.102259 0.001200 NO Predicted change in Energy=-4.393899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.262857 2.350603 -0.028781 2 1 0 -1.621810 2.972186 -0.748990 3 7 0 0.910773 1.095571 -0.027089 4 1 0 1.629895 1.095261 -0.745953 5 7 0 -1.262878 -0.159262 -0.027056 6 1 0 -1.622025 -0.781999 -0.746166 7 5 0 -1.973547 1.095585 -0.035321 8 1 0 -3.169551 1.095553 -0.008721 9 5 0 0.179220 2.338646 -0.035831 10 1 0 0.777120 3.374479 -0.010102 11 5 0 0.179350 -0.147215 -0.034567 12 1 0 0.777411 -1.182962 -0.008205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016815 0.000000 3 N 2.509935 3.233698 0.000000 4 H 3.233919 3.754523 1.016809 0.000000 5 N 2.509866 3.233572 2.509854 3.234003 0.000000 6 H 3.233704 3.754186 3.233792 3.754875 1.016812 7 B 1.442287 2.038301 2.884331 3.672845 1.442138 8 H 2.282769 2.542686 4.080365 4.855738 2.282608 9 B 1.442144 2.038058 1.442387 2.038316 2.884314 10 H 2.282581 2.542176 2.282887 2.542349 4.080344 11 B 2.884283 3.672226 1.442066 2.038111 1.442298 12 H 4.080343 4.854923 2.282510 2.541909 2.282782 6 7 8 9 10 6 H 0.000000 7 B 2.038183 0.000000 8 H 2.542413 1.196300 0.000000 9 B 3.672531 2.485881 3.572154 0.000000 10 H 4.855306 3.572136 4.557380 1.196284 0.000000 11 B 2.038204 2.485863 3.572153 2.485861 3.572150 12 H 2.542174 3.572153 4.557426 3.572158 4.557441 11 12 11 B 0.000000 12 H 1.196304 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 7 0 0.745785 1.242450 -0.052520 2 1 0 1.115413 1.858261 0.667248 3 7 0 -1.448875 0.024566 -0.053023 4 1 0 -2.167743 0.036909 0.665988 5 7 0 0.703120 -1.267054 -0.052761 6 1 0 1.051779 -1.895386 0.666643 7 5 0 1.435029 -0.024470 -0.045384 8 1 0 2.630854 -0.044859 -0.072230 9 5 0 -0.696285 1.255024 -0.045166 10 1 0 -1.276487 2.300861 -0.071385 11 5 0 -0.738693 -1.230475 -0.044961 12 1 0 -1.354288 -2.255916 -0.070588 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1999861 5.1997548 2.6406475 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.9141791831 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 6.23D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rd year lab\hjw_Borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994617 0.000004 -0.000008 -0.103619 Ang= 11.90 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.618730214 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.008636705 -0.015003490 -0.012873263 2 1 -0.008781286 0.015193704 0.019316478 3 7 -0.017309670 0.000146043 -0.012910826 4 1 0.017505099 0.000007766 0.019340170 5 7 0.008737998 0.014920642 -0.012899907 6 1 -0.008770732 -0.015160081 0.019338619 7 5 -0.005396158 0.000047625 0.002888480 8 1 -0.001335479 0.000000150 -0.009332509 9 5 0.002746640 0.004570913 0.002888002 10 1 0.000683884 0.001142990 -0.009324878 11 5 0.002627035 -0.004707574 0.002887707 12 1 0.000655965 -0.001158688 -0.009318072 ------------------------------------------------------------------- Cartesian Forces: Max 0.019340170 RMS 0.010297359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012960154 RMS 0.005951898 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= -4.31D-02 DEPred=-4.39D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 5.0454D-01 1.8119D+00 Trust test= 9.82D-01 RLast= 6.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02119 0.02286 0.02287 0.02290 0.02290 Eigenvalues --- 0.02297 0.03735 0.03735 0.03774 0.12046 Eigenvalues --- 0.12820 0.12820 0.15991 0.15992 0.15992 Eigenvalues --- 0.22465 0.22465 0.22847 0.26185 0.26185 Eigenvalues --- 0.26324 0.42732 0.42750 0.46441 0.46461 Eigenvalues --- 0.46468 0.47202 0.47688 0.47688 0.53605 RFO step: Lambda=-3.64418352D-02 EMin= 2.11870700D-02 Quartic linear search produced a step of 0.82754. Iteration 1 RMS(Cart)= 0.09251002 RMS(Int)= 0.04490550 Iteration 2 RMS(Cart)= 0.03761146 RMS(Int)= 0.00628330 Iteration 3 RMS(Cart)= 0.00202489 RMS(Int)= 0.00590139 Iteration 4 RMS(Cart)= 0.00000370 RMS(Int)= 0.00590139 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00590139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92150 -0.00129 0.02630 -0.02676 -0.00046 1.92104 R2 2.72553 0.00346 0.07373 -0.05346 0.02027 2.74580 R3 2.72526 0.00349 0.07400 -0.05359 0.02041 2.74567 R4 1.92149 -0.00129 0.02629 -0.02675 -0.00046 1.92103 R5 2.72572 0.00337 0.07344 -0.05347 0.01997 2.74568 R6 2.72511 0.00353 0.07405 -0.05353 0.02053 2.74564 R7 1.92150 -0.00129 0.02629 -0.02675 -0.00046 1.92103 R8 2.72525 0.00352 0.07398 -0.05349 0.02049 2.74573 R9 2.72555 0.00342 0.07371 -0.05356 0.02015 2.74570 R10 2.26068 0.00113 0.02549 -0.01620 0.00929 2.26997 R11 2.26065 0.00113 0.02547 -0.01616 0.00930 2.26995 R12 2.26069 0.00113 0.02550 -0.01622 0.00928 2.26997 A1 1.93346 0.00451 0.05767 0.04260 0.08434 2.01780 A2 1.93329 0.00452 0.05779 0.04269 0.08456 2.01785 A3 2.07772 0.00068 -0.01387 0.02752 0.00772 2.08544 A4 1.93336 0.00451 0.05770 0.04263 0.08438 2.01774 A5 1.93348 0.00450 0.05775 0.04265 0.08446 2.01794 A6 2.07767 0.00071 -0.01376 0.02753 0.00784 2.08551 A7 1.93349 0.00451 0.05768 0.04268 0.08442 2.01791 A8 1.93331 0.00452 0.05777 0.04265 0.08448 2.01779 A9 2.07769 0.00068 -0.01380 0.02748 0.00775 2.08544 A10 2.11099 -0.00070 0.01373 -0.02799 -0.00947 2.10152 A11 2.08582 0.00031 -0.00726 0.01351 0.00269 2.08851 A12 2.08577 0.00032 -0.00698 0.01338 0.00284 2.08862 A13 2.11096 -0.00069 0.01379 -0.02805 -0.00947 2.10149 A14 2.08574 0.00033 -0.00689 0.01338 0.00293 2.08867 A15 2.08588 0.00029 -0.00740 0.01356 0.00260 2.08848 A16 2.11105 -0.00071 0.01366 -0.02802 -0.00956 2.10148 A17 2.08572 0.00033 -0.00689 0.01339 0.00294 2.08866 A18 2.08582 0.00030 -0.00727 0.01352 0.00269 2.08851 D1 2.28875 0.01296 0.14003 0.18349 0.32563 2.61438 D2 -0.89036 0.01067 0.10898 0.14940 0.26056 -0.62981 D3 0.01751 0.00082 0.01504 0.04851 0.06146 0.07897 D4 3.12158 -0.00147 -0.01602 0.01442 -0.00362 3.11797 D5 -2.28922 -0.01295 -0.13993 -0.18343 -0.32550 -2.61471 D6 0.88986 -0.01067 -0.10891 -0.14930 -0.26039 0.62946 D7 -0.01790 -0.00082 -0.01500 -0.04850 -0.06141 -0.07932 D8 -3.12201 0.00147 0.01601 -0.01436 0.00369 -3.11832 D9 2.29000 0.01295 0.13997 0.18344 0.32553 2.61552 D10 -0.88908 0.01067 0.10895 0.14930 0.26044 -0.62864 D11 0.01863 0.00081 0.01493 0.04847 0.06130 0.07993 D12 3.12274 -0.00147 -0.01609 0.01433 -0.00379 3.11895 D13 -2.29031 -0.01295 -0.13992 -0.18338 -0.32542 -2.61573 D14 0.88873 -0.01067 -0.10893 -0.14919 -0.26031 0.62842 D15 -0.01899 -0.00081 -0.01490 -0.04841 -0.06121 -0.08021 D16 -3.12315 0.00148 0.01609 -0.01422 0.00390 -3.11924 D17 -2.28913 -0.01296 -0.14002 -0.18342 -0.32556 -2.61469 D18 0.88998 -0.01067 -0.10897 -0.14933 -0.26048 0.62950 D19 -0.01786 -0.00082 -0.01500 -0.04846 -0.06138 -0.07924 D20 -3.12193 0.00147 0.01605 -0.01438 0.00370 -3.11823 D21 2.28996 0.01295 0.13991 0.18336 0.32539 2.61536 D22 -0.88907 0.01066 0.10893 0.14917 0.26028 -0.62879 D23 0.01862 0.00081 0.01494 0.04840 0.06125 0.07986 D24 3.12277 -0.00147 -0.01605 0.01421 -0.00386 3.11891 Item Value Threshold Converged? Maximum Force 0.012960 0.000450 NO RMS Force 0.005952 0.000300 NO Maximum Displacement 0.349196 0.001800 NO RMS Displacement 0.126084 0.001200 NO Predicted change in Energy=-3.088810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.266287 2.356514 -0.081495 2 1 0 -1.713708 3.131182 -0.564322 3 7 0 0.917587 1.095661 -0.079922 4 1 0 1.813017 1.095543 -0.561180 5 7 0 -1.266211 -0.165310 -0.079840 6 1 0 -1.713630 -0.940774 -0.561379 7 5 0 -1.987496 1.095537 -0.113909 8 1 0 -3.187599 1.095592 -0.062206 9 5 0 0.186272 2.350675 -0.114423 10 1 0 0.786404 3.389978 -0.063529 11 5 0 0.186357 -0.159411 -0.113118 12 1 0 0.786394 -1.198740 -0.061457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016571 0.000000 3 N 2.521718 3.361801 0.000000 4 H 3.361883 4.072054 1.016565 0.000000 5 N 2.521824 3.361820 2.521710 3.362006 0.000000 6 H 3.361921 4.071957 3.361870 4.072324 1.016567 7 B 1.453016 2.102779 2.905282 3.826742 1.452979 8 H 2.298202 2.562830 4.105224 5.025449 2.298242 9 B 1.452945 2.102743 1.452953 2.102676 2.905354 10 H 2.298241 2.562875 2.298123 2.562425 4.105309 11 B 2.905349 3.826465 1.452929 2.102782 1.452962 12 H 4.105330 5.025098 2.298222 2.562696 2.298152 6 7 8 9 10 6 H 0.000000 7 B 2.102807 0.000000 8 H 2.562918 1.201216 0.000000 9 B 3.826621 2.510108 3.600134 0.000000 10 H 5.025279 3.600211 4.588780 1.201208 0.000000 11 B 2.102717 2.510087 3.600168 2.510086 3.600094 12 H 2.562535 3.600129 4.588745 3.600180 4.588718 11 12 11 B 0.000000 12 H 1.201215 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 7 0 -0.715131 1.268237 -0.044877 2 1 0 -1.154608 2.047779 0.437401 3 7 0 -0.740738 -1.253351 -0.045259 4 1 0 -1.196396 -2.024061 0.436183 5 7 0 1.455880 -0.014848 -0.045045 6 1 0 2.350918 -0.023964 0.436860 7 5 0 0.737363 1.247602 -0.011867 8 1 0 1.347909 2.280779 -0.063816 9 5 0 -1.449131 0.014767 -0.011648 10 1 0 -2.649178 0.026850 -0.063032 11 5 0 0.711770 -1.262354 -0.011472 12 1 0 1.301275 -2.307729 -0.062398 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1134110 5.1132197 2.5739098 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 195.1193838644 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 6.49D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rd year lab\hjw_Borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.864310 0.000005 -0.000003 -0.502959 Ang= 60.39 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.654420355 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0105 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 7 0.012804069 -0.022251063 -0.015832272 2 1 -0.001976121 0.003427503 0.017188559 3 7 -0.025621492 -0.000015139 -0.015865741 4 1 0.003919801 0.000000653 0.017174972 5 7 0.012830709 0.022221649 -0.015861745 6 1 -0.001976602 -0.003395623 0.017184151 7 5 -0.000559651 0.000018436 0.007052217 8 1 0.001489587 -0.000009694 -0.008399794 9 5 0.000296192 0.000508343 0.007069732 10 1 -0.000747599 -0.001290622 -0.008390315 11 5 0.000280841 -0.000508300 0.007064168 12 1 -0.000739733 0.001293858 -0.008383932 ------------------------------------------------------------------- Cartesian Forces: Max 0.025621492 RMS 0.010578570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011345203 RMS 0.005714184 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 DE= -3.57D-02 DEPred=-3.09D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 8.4853D-01 3.1625D+00 Trust test= 1.16D+00 RLast= 1.05D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01309 0.02288 0.02290 0.02303 0.02304 Eigenvalues --- 0.02444 0.02786 0.02976 0.02977 0.13503 Eigenvalues --- 0.14047 0.14047 0.15930 0.15937 0.15937 Eigenvalues --- 0.22124 0.22124 0.23191 0.26185 0.26185 Eigenvalues --- 0.26376 0.42564 0.42581 0.46435 0.46454 Eigenvalues --- 0.46467 0.47536 0.47688 0.47688 0.59542 RFO step: Lambda=-1.46212678D-02 EMin= 1.30896180D-02 Quartic linear search produced a step of 1.14259. Iteration 1 RMS(Cart)= 0.07683637 RMS(Int)= 0.09905539 Iteration 2 RMS(Cart)= 0.07270367 RMS(Int)= 0.01718747 Iteration 3 RMS(Cart)= 0.00714386 RMS(Int)= 0.01533004 Iteration 4 RMS(Cart)= 0.00000621 RMS(Int)= 0.01533004 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.01533004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92104 -0.00468 -0.00053 -0.01121 -0.01174 1.90931 R2 2.74580 -0.01135 0.02316 -0.04361 -0.02046 2.72535 R3 2.74567 -0.01130 0.02332 -0.04343 -0.02011 2.72555 R4 1.92103 -0.00468 -0.00053 -0.01119 -0.01172 1.90931 R5 2.74568 -0.01130 0.02281 -0.04329 -0.02048 2.72521 R6 2.74564 -0.01132 0.02346 -0.04357 -0.02011 2.72553 R7 1.92103 -0.00468 -0.00053 -0.01120 -0.01173 1.90930 R8 2.74573 -0.01133 0.02341 -0.04363 -0.02022 2.72551 R9 2.74570 -0.01132 0.02303 -0.04342 -0.02039 2.72531 R10 2.26997 -0.00185 0.01061 -0.01292 -0.00231 2.26766 R11 2.26995 -0.00185 0.01063 -0.01292 -0.00229 2.26767 R12 2.26997 -0.00185 0.01060 -0.01291 -0.00231 2.26766 A1 2.01780 -0.00026 0.09637 -0.00187 0.05258 2.07039 A2 2.01785 -0.00026 0.09662 -0.00195 0.05278 2.07063 A3 2.08544 0.00519 0.00882 0.04029 0.03190 2.11735 A4 2.01774 -0.00025 0.09641 -0.00183 0.05264 2.07038 A5 2.01794 -0.00027 0.09650 -0.00196 0.05261 2.07055 A6 2.08551 0.00519 0.00895 0.04023 0.03198 2.11748 A7 2.01791 -0.00027 0.09646 -0.00197 0.05255 2.07046 A8 2.01779 -0.00026 0.09653 -0.00191 0.05269 2.07048 A9 2.08544 0.00520 0.00885 0.04037 0.03201 2.11745 A10 2.10152 -0.00518 -0.01082 -0.03937 -0.03482 2.06669 A11 2.08851 0.00260 0.00308 0.02296 0.01731 2.10582 A12 2.08862 0.00259 0.00325 0.02283 0.01736 2.10597 A13 2.10149 -0.00519 -0.01082 -0.03935 -0.03480 2.06669 A14 2.08867 0.00259 0.00335 0.02277 0.01739 2.10606 A15 2.08848 0.00261 0.00297 0.02303 0.01728 2.10577 A16 2.10148 -0.00519 -0.01093 -0.03937 -0.03491 2.06657 A17 2.08866 0.00260 0.00336 0.02278 0.01741 2.10606 A18 2.08851 0.00261 0.00307 0.02303 0.01737 2.10588 D1 2.61438 0.00758 0.37206 0.03964 0.41385 3.02823 D2 -0.62981 0.00787 0.29771 0.11332 0.41316 -0.21665 D3 0.07897 -0.00005 0.07022 -0.02004 0.04848 0.12745 D4 3.11797 0.00024 -0.00413 0.05365 0.04779 -3.11743 D5 -2.61471 -0.00757 -0.37191 -0.03943 -0.41357 -3.02828 D6 0.62946 -0.00787 -0.29752 -0.11350 -0.41318 0.21628 D7 -0.07932 0.00006 -0.07017 0.02027 -0.04822 -0.12753 D8 -3.11832 -0.00024 0.00421 -0.05379 -0.04783 3.11703 D9 2.61552 0.00756 0.37194 0.03914 0.41327 3.02879 D10 -0.62864 0.00786 0.29757 0.11318 0.41289 -0.21575 D11 0.07993 -0.00006 0.07004 -0.02051 0.04783 0.12776 D12 3.11895 0.00023 -0.00433 0.05353 0.04745 -3.11678 D13 -2.61573 -0.00757 -0.37183 -0.03914 -0.41317 -3.02890 D14 0.62842 -0.00786 -0.29742 -0.11308 -0.41265 0.21577 D15 -0.08021 0.00007 -0.06994 0.02057 -0.04768 -0.12789 D16 -3.11924 -0.00023 0.00446 -0.05338 -0.04716 3.11678 D17 -2.61469 -0.00758 -0.37199 -0.03965 -0.41381 -3.02850 D18 0.62950 -0.00787 -0.29763 -0.11335 -0.41311 0.21639 D19 -0.07924 0.00005 -0.07013 0.02007 -0.04836 -0.12760 D20 -3.11823 -0.00024 0.00423 -0.05363 -0.04766 3.11729 D21 2.61536 0.00757 0.37179 0.03934 0.41334 3.02869 D22 -0.62879 0.00786 0.29740 0.11327 0.41282 -0.21596 D23 0.07986 -0.00006 0.06998 -0.02036 0.04794 0.12780 D24 3.11891 0.00023 -0.00441 0.05357 0.04742 -3.11686 Item Value Threshold Converged? Maximum Force 0.011345 0.000450 NO RMS Force 0.005714 0.000300 NO Maximum Displacement 0.523675 0.001800 NO RMS Displacement 0.148198 0.001200 NO Predicted change in Energy=-2.654732D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.253621 2.334457 -0.149906 2 1 0 -1.754263 3.201253 -0.287206 3 7 0 0.892238 1.095672 -0.148639 4 1 0 1.893407 1.095743 -0.284628 5 7 0 -1.253428 -0.143352 -0.148427 6 1 0 -1.753946 -1.010420 -0.284450 7 5 0 -1.989948 1.095515 -0.202418 8 1 0 -3.189776 1.095548 -0.182466 9 5 0 0.187597 2.352754 -0.202732 10 1 0 0.787657 3.391769 -0.183465 11 5 0 0.187656 -0.161698 -0.201400 12 1 0 0.787527 -1.200795 -0.181045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.010361 0.000000 3 N 2.477761 3.384766 0.000000 4 H 3.384722 4.211731 1.010362 0.000000 5 N 2.477809 3.384742 2.477714 3.384742 0.000000 6 H 3.384764 4.211674 3.384724 4.211782 1.010360 7 B 1.442191 2.120583 2.882688 3.884225 1.442278 8 H 2.298837 2.550620 4.082154 5.084209 2.299015 9 B 1.442301 2.120827 1.442117 2.120512 2.882715 10 H 2.299098 2.551160 2.298741 2.550422 4.082198 11 B 2.882832 3.884308 1.442290 2.120772 1.442174 12 H 4.082311 5.084290 2.299082 2.551037 2.298858 6 7 8 9 10 6 H 0.000000 7 B 2.120704 0.000000 8 H 2.550903 1.199993 0.000000 9 B 3.884225 2.514429 3.603835 0.000000 10 H 5.084212 3.603919 4.592669 1.199998 0.000000 11 B 2.120623 2.514467 3.603896 2.514452 3.603811 12 H 2.550690 3.603868 4.592617 3.603901 4.592566 11 12 11 B 0.000000 12 H 1.199993 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 7 0 -1.425730 0.117763 -0.031062 2 1 0 -2.423395 0.200267 0.105639 3 7 0 0.610827 -1.293526 -0.031190 4 1 0 1.038245 -2.198842 0.104999 5 7 0 0.814839 1.175775 -0.031119 6 1 0 1.385024 1.998639 0.105302 7 5 0 -0.619944 1.312671 0.022014 8 1 0 -1.132367 2.397568 0.001822 9 5 0 -0.826813 -1.193233 0.022041 10 1 0 -1.510036 -2.179546 0.002297 11 5 0 1.446832 -0.119452 0.022152 12 1 0 2.642602 -0.218104 0.002513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1864319 5.1862397 2.5955528 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.2901134196 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 6.13D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rd year lab\hjw_Borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.883509 0.000002 0.000001 -0.468414 Ang= 55.86 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.680669692 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0102 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 7 0.007537621 -0.012978761 -0.011210753 2 1 0.000177593 -0.000280199 0.004408674 3 7 -0.014951602 -0.000086075 -0.011209328 4 1 -0.000338810 -0.000006293 0.004392430 5 7 0.007454721 0.012986625 -0.011221925 6 1 0.000164950 0.000291932 0.004399456 7 5 -0.000510005 -0.000014504 0.010782335 8 1 0.001886208 -0.000012360 -0.003962997 9 5 0.000198099 0.000496730 0.010748328 10 1 -0.000958517 -0.001630134 -0.003945732 11 5 0.000273532 -0.000407879 0.010767510 12 1 -0.000933792 0.001640917 -0.003947997 ------------------------------------------------------------------- Cartesian Forces: Max 0.014951602 RMS 0.006486744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008455168 RMS 0.003461030 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= -2.62D-02 DEPred=-2.65D-02 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 1.4270D+00 4.3522D+00 Trust test= 9.89D-01 RLast= 1.45D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01340 0.02293 0.02294 0.02304 0.02305 Eigenvalues --- 0.02384 0.02384 0.02392 0.02652 0.15496 Eigenvalues --- 0.15626 0.15626 0.15927 0.15933 0.15934 Eigenvalues --- 0.21828 0.21828 0.22929 0.26185 0.26185 Eigenvalues --- 0.26367 0.42358 0.42375 0.46412 0.46449 Eigenvalues --- 0.46467 0.47571 0.47688 0.47688 0.58176 RFO step: Lambda=-3.38839192D-03 EMin= 1.34001395D-02 Quartic linear search produced a step of 0.31252. Iteration 1 RMS(Cart)= 0.04479669 RMS(Int)= 0.00569681 Iteration 2 RMS(Cart)= 0.00282557 RMS(Int)= 0.00493020 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00493020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00493020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90931 -0.00093 -0.00367 0.00183 -0.00184 1.90746 R2 2.72535 -0.00840 -0.00639 -0.01225 -0.01865 2.70670 R3 2.72555 -0.00846 -0.00629 -0.01243 -0.01871 2.70684 R4 1.90931 -0.00093 -0.00366 0.00182 -0.00184 1.90747 R5 2.72521 -0.00836 -0.00640 -0.01219 -0.01859 2.70661 R6 2.72553 -0.00845 -0.00628 -0.01238 -0.01867 2.70686 R7 1.90930 -0.00092 -0.00367 0.00183 -0.00183 1.90747 R8 2.72551 -0.00844 -0.00632 -0.01236 -0.01868 2.70684 R9 2.72531 -0.00839 -0.00637 -0.01226 -0.01863 2.70669 R10 2.26766 -0.00195 -0.00072 -0.00591 -0.00663 2.26103 R11 2.26767 -0.00195 -0.00071 -0.00593 -0.00664 2.26103 R12 2.26766 -0.00195 -0.00072 -0.00592 -0.00665 2.26101 A1 2.07039 -0.00161 0.01643 -0.00209 0.00097 2.07136 A2 2.07063 -0.00163 0.01649 -0.00229 0.00083 2.07145 A3 2.11735 0.00382 0.00997 0.01652 0.02103 2.13838 A4 2.07038 -0.00160 0.01645 -0.00212 0.00096 2.07134 A5 2.07055 -0.00162 0.01644 -0.00221 0.00086 2.07141 A6 2.11748 0.00380 0.00999 0.01643 0.02096 2.13845 A7 2.07046 -0.00162 0.01642 -0.00217 0.00088 2.07134 A8 2.07048 -0.00161 0.01647 -0.00217 0.00092 2.07141 A9 2.11745 0.00381 0.01000 0.01645 0.02100 2.13844 A10 2.06669 -0.00368 -0.01088 -0.00981 -0.01710 2.04959 A11 2.10582 0.00196 0.00541 0.00985 0.01096 2.11678 A12 2.10597 0.00194 0.00542 0.00971 0.01083 2.11680 A13 2.06669 -0.00368 -0.01088 -0.00980 -0.01708 2.04961 A14 2.10606 0.00193 0.00543 0.00963 0.01077 2.11683 A15 2.10577 0.00196 0.00540 0.00986 0.01096 2.11673 A16 2.06657 -0.00367 -0.01091 -0.00972 -0.01704 2.04953 A17 2.10606 0.00193 0.00544 0.00964 0.01078 2.11684 A18 2.10588 0.00195 0.00543 0.00980 0.01092 2.11680 D1 3.02823 0.00066 0.12934 -0.03288 0.09668 3.12491 D2 -0.21665 0.00315 0.12912 0.07467 0.20395 -0.01270 D3 0.12745 -0.00189 0.01515 -0.09036 -0.07531 0.05215 D4 -3.11743 0.00060 0.01494 0.01719 0.03197 -3.08546 D5 -3.02828 -0.00067 -0.12925 0.03278 -0.09669 -3.12497 D6 0.21628 -0.00315 -0.12913 -0.07434 -0.20362 0.01266 D7 -0.12753 0.00189 -0.01507 0.09029 0.07532 -0.05221 D8 3.11703 -0.00059 -0.01495 -0.01683 -0.03160 3.08542 D9 3.02879 0.00066 0.12916 -0.03291 0.09647 3.12526 D10 -0.21575 0.00314 0.12904 0.07417 0.20338 -0.01237 D11 0.12776 -0.00189 0.01495 -0.09033 -0.07548 0.05228 D12 -3.11678 0.00059 0.01483 0.01676 0.03142 -3.08536 D13 -3.02890 -0.00066 -0.12912 0.03299 -0.09636 -3.12526 D14 0.21577 -0.00314 -0.12896 -0.07435 -0.20346 0.01231 D15 -0.12789 0.00189 -0.01490 0.09041 0.07562 -0.05227 D16 3.11678 -0.00059 -0.01474 -0.01692 -0.03149 3.08530 D17 -3.02850 -0.00066 -0.12932 0.03304 -0.09651 -3.12501 D18 0.21639 -0.00315 -0.12911 -0.07453 -0.20379 0.01260 D19 -0.12760 0.00189 -0.01511 0.09047 0.07546 -0.05215 D20 3.11729 -0.00060 -0.01490 -0.01710 -0.03183 3.08546 D21 3.02869 0.00066 0.12918 -0.03305 0.09637 3.12506 D22 -0.21596 0.00314 0.12902 0.07427 0.20346 -0.01251 D23 0.12780 -0.00189 0.01498 -0.09048 -0.07560 0.05220 D24 -3.11686 0.00059 0.01482 0.01684 0.03149 -3.08537 Item Value Threshold Converged? Maximum Force 0.008455 0.000450 NO RMS Force 0.003461 0.000300 NO Maximum Displacement 0.150118 0.001800 NO RMS Displacement 0.045634 0.001200 NO Predicted change in Energy=-3.782659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.245046 2.319638 -0.177801 2 1 0 -1.749584 3.193369 -0.207767 3 7 0 0.875204 1.095635 -0.176687 4 1 0 1.884179 1.095698 -0.205603 5 7 0 -1.244908 -0.128576 -0.176386 6 1 0 -1.749392 -1.002378 -0.205260 7 5 0 -1.988446 1.095519 -0.198733 8 1 0 -3.184299 1.095464 -0.237615 9 5 0 0.186841 2.351450 -0.199124 10 1 0 0.784810 3.387049 -0.238368 11 5 0 0.186897 -0.160388 -0.197667 12 1 0 0.784845 -1.196034 -0.235771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009387 0.000000 3 N 2.448193 3.360203 0.000000 4 H 3.360186 4.195766 1.009389 0.000000 5 N 2.448214 3.360208 2.448176 3.360191 0.000000 6 H 3.360195 4.195748 3.360205 4.195803 1.009390 7 B 1.432323 2.111424 2.863735 3.872631 1.432396 8 H 2.294097 2.541753 4.059960 5.068578 2.294179 9 B 1.432399 2.111550 1.432278 2.111376 2.863730 10 H 2.294199 2.541967 2.294027 2.541648 4.059953 11 B 2.863806 3.872693 1.432411 2.111536 1.432317 12 H 4.060021 5.068627 2.294210 2.541945 2.294100 6 7 8 9 10 6 H 0.000000 7 B 2.111484 0.000000 8 H 2.541839 1.196484 0.000000 9 B 3.872621 2.511819 3.597717 0.000000 10 H 5.068565 3.597726 4.583142 1.196484 0.000000 11 B 2.111449 2.511857 3.597738 2.511838 3.597703 12 H 2.541808 3.597740 4.583128 3.597721 4.583084 11 12 11 B 0.000000 12 H 1.196477 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 7 0 -1.403733 -0.165772 -0.014086 2 1 0 -2.405733 -0.284075 0.015282 3 7 0 0.845395 -1.132762 -0.014108 4 1 0 1.448848 -1.941380 0.014989 5 7 0 0.558305 1.298523 -0.014083 6 1 0 0.956780 2.225468 0.015207 7 5 0 -0.867425 1.162182 0.007421 8 1 0 -1.582704 2.120542 0.046087 9 5 0 -0.572752 -1.332293 0.007477 10 1 0 -1.045009 -2.430949 0.046228 11 5 0 1.440224 0.170124 0.007475 12 1 0 2.627815 0.310405 0.046287 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2552018 5.2551028 2.6280410 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.5114259383 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.89D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rd year lab\hjw_Borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995006 0.000000 0.000000 -0.099810 Ang= -11.46 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684373788 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0097 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 7 0.001642970 -0.002797162 -0.002112569 2 1 -0.000062714 0.000117945 0.000260521 3 7 -0.003227405 -0.000065884 -0.002103944 4 1 0.000132175 -0.000003988 0.000251383 5 7 0.001590486 0.002811889 -0.002110079 6 1 -0.000065041 -0.000114515 0.000257875 7 5 -0.000760646 -0.000025943 0.001357875 8 1 0.000537824 -0.000003618 0.000491247 9 5 0.000348939 0.000703663 0.001363047 10 1 -0.000274873 -0.000460975 0.000492495 11 5 0.000402562 -0.000627823 0.001357087 12 1 -0.000264276 0.000466411 0.000495062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227405 RMS 0.001223178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001461391 RMS 0.000671832 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.70D-03 DEPred=-3.78D-03 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 2.4000D+00 1.7747D+00 Trust test= 9.79D-01 RLast= 5.92D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01484 0.02253 0.02285 0.02287 0.02289 Eigenvalues --- 0.02290 0.02294 0.02295 0.02735 0.15961 Eigenvalues --- 0.15971 0.15971 0.16000 0.16000 0.16000 Eigenvalues --- 0.21969 0.21969 0.22612 0.26185 0.26185 Eigenvalues --- 0.26313 0.42291 0.42308 0.46439 0.46457 Eigenvalues --- 0.46467 0.47332 0.47688 0.47688 0.57291 RFO step: Lambda=-2.06795506D-04 EMin= 1.48392488D-02 Quartic linear search produced a step of 0.10115. Iteration 1 RMS(Cart)= 0.00977799 RMS(Int)= 0.00031550 Iteration 2 RMS(Cart)= 0.00014187 RMS(Int)= 0.00029191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90746 0.00013 -0.00019 0.00034 0.00016 1.90762 R2 2.70670 -0.00141 -0.00189 -0.00240 -0.00428 2.70242 R3 2.70684 -0.00145 -0.00189 -0.00247 -0.00437 2.70248 R4 1.90747 0.00012 -0.00019 0.00034 0.00016 1.90763 R5 2.70661 -0.00139 -0.00188 -0.00234 -0.00422 2.70240 R6 2.70686 -0.00146 -0.00189 -0.00250 -0.00439 2.70247 R7 1.90747 0.00012 -0.00019 0.00034 0.00016 1.90763 R8 2.70684 -0.00145 -0.00189 -0.00248 -0.00437 2.70247 R9 2.70669 -0.00142 -0.00188 -0.00241 -0.00429 2.70240 R10 2.26103 -0.00055 -0.00067 -0.00189 -0.00256 2.25847 R11 2.26103 -0.00055 -0.00067 -0.00188 -0.00256 2.25847 R12 2.26101 -0.00055 -0.00067 -0.00188 -0.00255 2.25846 A1 2.07136 -0.00044 0.00010 -0.00120 -0.00188 2.06948 A2 2.07145 -0.00045 0.00008 -0.00126 -0.00195 2.06950 A3 2.13838 0.00093 0.00213 0.00377 0.00547 2.14385 A4 2.07134 -0.00044 0.00010 -0.00120 -0.00187 2.06947 A5 2.07141 -0.00045 0.00009 -0.00126 -0.00194 2.06947 A6 2.13845 0.00092 0.00212 0.00375 0.00544 2.14389 A7 2.07134 -0.00044 0.00009 -0.00121 -0.00190 2.06945 A8 2.07141 -0.00044 0.00009 -0.00122 -0.00190 2.06951 A9 2.13844 0.00092 0.00212 0.00373 0.00543 2.14387 A10 2.04959 -0.00091 -0.00173 -0.00318 -0.00485 2.04474 A11 2.11678 0.00046 0.00111 0.00163 0.00245 2.11923 A12 2.11680 0.00045 0.00110 0.00159 0.00240 2.11921 A13 2.04961 -0.00092 -0.00173 -0.00322 -0.00488 2.04473 A14 2.11683 0.00045 0.00109 0.00158 0.00239 2.11922 A15 2.11673 0.00047 0.00111 0.00167 0.00250 2.11923 A16 2.04953 -0.00090 -0.00172 -0.00316 -0.00482 2.04471 A17 2.11684 0.00045 0.00109 0.00158 0.00238 2.11923 A18 2.11680 0.00045 0.00111 0.00162 0.00244 2.11924 D1 3.12491 0.00013 0.00978 0.00368 0.01346 3.13837 D2 -0.01270 0.00010 0.02063 -0.00740 0.01324 0.00054 D3 0.05215 -0.00053 -0.00762 -0.01868 -0.02631 0.02584 D4 -3.08546 -0.00056 0.00323 -0.02976 -0.02653 -3.11199 D5 -3.12497 -0.00013 -0.00978 -0.00360 -0.01339 -3.13836 D6 0.01266 -0.00010 -0.02060 0.00734 -0.01326 -0.00060 D7 -0.05221 0.00053 0.00762 0.01876 0.02638 -0.02583 D8 3.08542 0.00056 -0.00320 0.02971 0.02651 3.11194 D9 3.12526 0.00013 0.00976 0.00345 0.01321 3.13848 D10 -0.01237 0.00010 0.02057 -0.00749 0.01308 0.00071 D11 0.05228 -0.00053 -0.00764 -0.01880 -0.02644 0.02584 D12 -3.08536 -0.00056 0.00318 -0.02975 -0.02657 -3.11193 D13 -3.12526 -0.00013 -0.00975 -0.00349 -0.01324 -3.13850 D14 0.01231 -0.00010 -0.02058 0.00755 -0.01303 -0.00072 D15 -0.05227 0.00053 0.00765 0.01876 0.02642 -0.02586 D16 3.08530 0.00056 -0.00318 0.02981 0.02663 3.11192 D17 -3.12501 -0.00013 -0.00976 -0.00364 -0.01341 -3.13842 D18 0.01260 -0.00010 -0.02061 0.00743 -0.01319 -0.00058 D19 -0.05215 0.00053 0.00763 0.01865 0.02628 -0.02586 D20 3.08546 0.00056 -0.00322 0.02972 0.02651 3.11197 D21 3.12506 0.00013 0.00975 0.00361 0.01336 3.13842 D22 -0.01251 0.00010 0.02058 -0.00743 0.01315 0.00064 D23 0.05220 -0.00053 -0.00765 -0.01868 -0.02633 0.02587 D24 -3.08537 -0.00056 0.00319 -0.02973 -0.02654 -3.11191 Item Value Threshold Converged? Maximum Force 0.001461 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.027828 0.001800 NO RMS Displacement 0.009782 0.001200 NO Predicted change in Energy=-1.385158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.242852 2.315871 -0.192510 2 1 0 -1.747596 3.190028 -0.203175 3 7 0 0.870871 1.095595 -0.191413 4 1 0 1.880296 1.095619 -0.201189 5 7 0 -1.242755 -0.124820 -0.191086 6 1 0 -1.747468 -0.999009 -0.200694 7 5 0 -1.988286 1.095505 -0.202582 8 1 0 -3.183228 1.095436 -0.223704 9 5 0 0.186759 2.351338 -0.202902 10 1 0 0.784212 3.386194 -0.224342 11 5 0 0.186815 -0.160237 -0.201462 12 1 0 0.784331 -1.195075 -0.221722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009471 0.000000 3 N 2.440676 3.353082 0.000000 4 H 3.353080 4.189052 1.009472 0.000000 5 N 2.440691 3.353092 2.440662 3.353061 0.000000 6 H 3.353077 4.189038 3.353081 4.189050 1.009472 7 B 1.430058 2.108308 2.859179 3.868582 1.430084 8 H 2.292486 2.539444 4.054228 5.063574 2.292493 9 B 1.430089 2.108347 1.430046 2.108294 2.859196 10 H 2.292508 2.539484 2.292474 2.539424 4.054247 11 B 2.859220 3.868621 1.430087 2.108329 1.430047 12 H 4.054265 5.063608 2.292505 2.539457 2.292479 6 7 8 9 10 6 H 0.000000 7 B 2.108313 0.000000 8 H 2.539417 1.195129 0.000000 9 B 3.868599 2.511560 3.596461 0.000000 10 H 5.063592 3.596453 4.581283 1.195131 0.000000 11 B 2.108315 2.511564 3.596443 2.511575 3.596468 12 H 2.539466 3.596460 4.581263 3.596456 4.581270 11 12 11 B 0.000000 12 H 1.195126 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 7 0 -1.332367 0.458767 -0.006770 2 1 0 -2.286792 0.787405 0.003295 3 7 0 0.268873 -1.383225 -0.006771 4 1 0 0.461487 -2.374101 0.003190 5 7 0 1.063483 0.924463 -0.006779 6 1 0 1.825277 1.586734 0.003243 7 5 0 -0.276699 1.423400 0.003872 8 1 0 -0.504693 2.596394 0.024774 9 5 0 -1.094355 -0.951337 0.003864 10 1 0 -1.996184 -1.735304 0.024814 11 5 0 1.371069 -0.472073 0.003880 12 1 0 2.500907 -0.861111 0.024850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2724398 5.2723567 2.6363161 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.8145719808 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.83D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rd year lab\hjw_Borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974887 0.000000 0.000000 0.222701 Ang= -25.74 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684548607 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000036845 0.000072434 -0.000883396 2 1 -0.000099608 0.000174639 -0.000063472 3 7 0.000100251 -0.000014446 -0.000877652 4 1 0.000200505 -0.000000672 -0.000067228 5 7 -0.000071063 -0.000063476 -0.000882759 6 1 -0.000098678 -0.000174419 -0.000064850 7 5 -0.000495266 -0.000007636 0.000589913 8 1 -0.000030854 0.000000440 0.000357367 9 5 0.000236360 0.000440246 0.000584627 10 1 0.000014769 0.000026518 0.000360194 11 5 0.000264163 -0.000426208 0.000586917 12 1 0.000016266 -0.000027421 0.000360339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000883396 RMS 0.000359796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000426046 RMS 0.000200640 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.75D-04 DEPred=-1.39D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.9847D+00 3.1255D-01 Trust test= 1.26D+00 RLast= 1.04D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01275 0.01684 0.02285 0.02286 0.02288 Eigenvalues --- 0.02288 0.02289 0.02290 0.02735 0.15993 Eigenvalues --- 0.15995 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.21992 0.21992 0.22839 0.26185 0.26185 Eigenvalues --- 0.26415 0.42279 0.42296 0.46441 0.46460 Eigenvalues --- 0.46467 0.47676 0.47688 0.47688 0.63766 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.95992847D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41338 -0.41338 Iteration 1 RMS(Cart)= 0.00770278 RMS(Int)= 0.00007851 Iteration 2 RMS(Cart)= 0.00006160 RMS(Int)= 0.00006359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90762 0.00020 0.00007 0.00024 0.00031 1.90793 R2 2.70242 0.00041 -0.00177 0.00149 -0.00028 2.70214 R3 2.70248 0.00040 -0.00180 0.00150 -0.00031 2.70217 R4 1.90763 0.00020 0.00006 0.00024 0.00031 1.90793 R5 2.70240 0.00042 -0.00174 0.00151 -0.00023 2.70217 R6 2.70247 0.00040 -0.00182 0.00150 -0.00031 2.70216 R7 1.90763 0.00020 0.00006 0.00024 0.00031 1.90793 R8 2.70247 0.00039 -0.00181 0.00147 -0.00033 2.70214 R9 2.70240 0.00043 -0.00177 0.00155 -0.00022 2.70218 R10 2.25847 0.00002 -0.00106 0.00047 -0.00058 2.25788 R11 2.25847 0.00002 -0.00106 0.00047 -0.00059 2.25788 R12 2.25846 0.00003 -0.00106 0.00048 -0.00058 2.25788 A1 2.06948 -0.00003 -0.00078 0.00026 -0.00065 2.06883 A2 2.06950 -0.00003 -0.00081 0.00027 -0.00068 2.06882 A3 2.14385 0.00006 0.00226 -0.00042 0.00166 2.14551 A4 2.06947 -0.00002 -0.00077 0.00028 -0.00063 2.06885 A5 2.06947 -0.00002 -0.00080 0.00030 -0.00064 2.06883 A6 2.14389 0.00005 0.00225 -0.00048 0.00159 2.14548 A7 2.06945 -0.00003 -0.00078 0.00029 -0.00064 2.06881 A8 2.06951 -0.00003 -0.00078 0.00025 -0.00067 2.06883 A9 2.14387 0.00006 0.00224 -0.00043 0.00164 2.14551 A10 2.04474 -0.00006 -0.00201 0.00057 -0.00146 2.04328 A11 2.11923 0.00003 0.00101 -0.00029 0.00074 2.11997 A12 2.11921 0.00003 0.00099 -0.00028 0.00072 2.11993 A13 2.04473 -0.00005 -0.00202 0.00061 -0.00144 2.04329 A14 2.11922 0.00003 0.00099 -0.00030 0.00070 2.11992 A15 2.11923 0.00003 0.00103 -0.00031 0.00074 2.11997 A16 2.04471 -0.00006 -0.00199 0.00060 -0.00143 2.04328 A17 2.11923 0.00003 0.00099 -0.00030 0.00070 2.11992 A18 2.11924 0.00003 0.00101 -0.00029 0.00073 2.11997 D1 3.13837 -0.00001 0.00556 -0.00566 -0.00009 3.13828 D2 0.00054 -0.00004 0.00547 -0.00635 -0.00087 -0.00033 D3 0.02584 -0.00027 -0.01087 -0.01012 -0.02099 0.00485 D4 -3.11199 -0.00030 -0.01097 -0.01080 -0.02177 -3.13376 D5 -3.13836 0.00001 -0.00553 0.00563 0.00009 -3.13827 D6 -0.00060 0.00004 -0.00548 0.00643 0.00095 0.00035 D7 -0.02583 0.00027 0.01091 0.01008 0.02099 -0.00484 D8 3.11194 0.00031 0.01096 0.01088 0.02184 3.13378 D9 3.13848 -0.00001 0.00546 -0.00568 -0.00021 3.13827 D10 0.00071 -0.00004 0.00541 -0.00648 -0.00107 -0.00035 D11 0.02584 -0.00027 -0.01093 -0.01008 -0.02101 0.00483 D12 -3.11193 -0.00031 -0.01098 -0.01088 -0.02186 -3.13379 D13 -3.13850 0.00001 -0.00547 0.00571 0.00023 -3.13826 D14 -0.00072 0.00004 -0.00539 0.00644 0.00105 0.00033 D15 -0.02586 0.00027 0.01092 0.01011 0.02103 -0.00482 D16 3.11192 0.00031 0.01101 0.01084 0.02185 3.13377 D17 -3.13842 0.00001 -0.00554 0.00569 0.00014 -3.13827 D18 -0.00058 0.00004 -0.00545 0.00637 0.00092 0.00034 D19 -0.02586 0.00027 0.01086 0.01015 0.02102 -0.00485 D20 3.11197 0.00030 0.01096 0.01084 0.02179 3.13376 D21 3.13842 -0.00001 0.00552 -0.00568 -0.00016 3.13826 D22 0.00064 -0.00004 0.00544 -0.00642 -0.00098 -0.00034 D23 0.02587 -0.00027 -0.01089 -0.01015 -0.02104 0.00483 D24 -3.11191 -0.00031 -0.01097 -0.01088 -0.02185 -3.13376 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000201 0.000300 YES Maximum Displacement 0.026409 0.001800 NO RMS Displacement 0.007699 0.001200 NO Predicted change in Energy=-3.745506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.242457 2.315184 -0.201942 2 1 0 -1.747291 3.189530 -0.206834 3 7 0 0.870133 1.095574 -0.200851 4 1 0 1.879759 1.095591 -0.204964 5 7 0 -1.242394 -0.124138 -0.200523 6 1 0 -1.747194 -0.998509 -0.204404 7 5 0 -1.988790 1.095502 -0.203368 8 1 0 -3.183593 1.095440 -0.209827 9 5 0 0.186999 2.351761 -0.203694 10 1 0 0.784343 3.386522 -0.210401 11 5 0 0.187069 -0.160650 -0.202228 12 1 0 0.784516 -1.195360 -0.207747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009635 0.000000 3 N 2.439362 3.351954 0.000000 4 H 3.351963 4.188088 1.009635 0.000000 5 N 2.439323 3.351919 2.439358 3.351955 0.000000 6 H 3.351914 4.188040 3.351954 4.188084 1.009635 7 B 1.429909 2.107911 2.858924 3.868550 1.429908 8 H 2.292563 2.539328 4.053736 5.063355 2.292534 9 B 1.429925 2.107924 1.429925 2.107938 2.858890 10 H 2.292544 2.539289 2.292574 2.539356 4.053702 11 B 2.858898 3.868524 1.429922 2.107926 1.429930 12 H 4.053711 5.063330 2.292544 2.539296 2.292581 6 7 8 9 10 6 H 0.000000 7 B 2.107902 0.000000 8 H 2.539271 1.194820 0.000000 9 B 3.868515 2.512419 3.597120 0.000000 10 H 5.063320 3.597095 4.581875 1.194820 0.000000 11 B 2.107934 2.512426 3.597108 2.512411 3.597115 12 H 2.539353 3.597123 4.581883 3.597097 4.581883 11 12 11 B 0.000000 12 H 1.194821 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 7 0 -0.818619 -1.146000 -0.001607 2 1 0 -1.405467 -1.967556 0.002683 3 7 0 1.401798 -0.135935 -0.001600 4 1 0 2.406711 -0.233377 0.002699 5 7 0 -0.583175 1.281933 -0.001608 6 1 0 -1.001249 2.200932 0.002688 7 5 0 -1.443778 0.140006 0.000390 8 1 0 -2.633000 0.255355 0.006630 9 5 0 0.600637 -1.320342 0.000386 10 1 0 1.095343 -2.407919 0.006602 11 5 0 0.843140 1.180338 0.000381 12 1 0 1.537641 2.152566 0.006613 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2739562 5.2738262 2.6369527 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.8396642802 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.83D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rd year lab\hjw_Borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.801459 0.000000 0.000000 -0.598050 Ang= 73.46 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367412. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684593694 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0095 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 7 -0.000386984 0.000683815 -0.000119689 2 1 -0.000050503 0.000088894 0.000056965 3 7 0.000781438 0.000002239 -0.000118623 4 1 0.000101236 -0.000000427 0.000057323 5 7 -0.000384832 -0.000689427 -0.000118529 6 1 -0.000049412 -0.000089276 0.000057198 7 5 -0.000068960 -0.000000346 -0.000063186 8 1 -0.000139241 0.000001844 0.000125262 9 5 0.000031437 0.000058970 -0.000062279 10 1 0.000071444 0.000119032 0.000124566 11 5 0.000027577 -0.000053962 -0.000064579 12 1 0.000066800 -0.000121356 0.000125571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781438 RMS 0.000239475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547272 RMS 0.000204543 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -4.51D-05 DEPred=-3.75D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 2.9847D+00 2.2321D-01 Trust test= 1.20D+00 RLast= 7.44D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01054 0.01678 0.02285 0.02286 0.02287 Eigenvalues --- 0.02287 0.02289 0.02289 0.02780 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.23626 0.26185 0.26185 Eigenvalues --- 0.26612 0.42279 0.42296 0.46442 0.46461 Eigenvalues --- 0.46468 0.47688 0.47688 0.47883 0.66574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-3.30008469D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31094 -0.40949 0.09855 Iteration 1 RMS(Cart)= 0.00248521 RMS(Int)= 0.00001119 Iteration 2 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90793 0.00010 0.00008 0.00000 0.00009 1.90802 R2 2.70214 0.00055 0.00033 0.00039 0.00073 2.70287 R3 2.70217 0.00054 0.00033 0.00036 0.00069 2.70286 R4 1.90793 0.00010 0.00008 0.00000 0.00008 1.90802 R5 2.70217 0.00054 0.00034 0.00037 0.00071 2.70288 R6 2.70216 0.00054 0.00034 0.00036 0.00070 2.70286 R7 1.90793 0.00010 0.00008 0.00000 0.00008 1.90802 R8 2.70214 0.00055 0.00033 0.00039 0.00072 2.70285 R9 2.70218 0.00053 0.00035 0.00033 0.00069 2.70286 R10 2.25788 0.00014 0.00007 0.00024 0.00031 2.25819 R11 2.25788 0.00014 0.00007 0.00024 0.00030 2.25819 R12 2.25788 0.00014 0.00007 0.00023 0.00030 2.25819 A1 2.06883 0.00010 -0.00002 0.00022 0.00023 2.06905 A2 2.06882 0.00009 -0.00002 0.00021 0.00022 2.06904 A3 2.14551 -0.00019 -0.00002 -0.00041 -0.00042 2.14509 A4 2.06885 0.00009 -0.00001 0.00021 0.00022 2.06907 A5 2.06883 0.00009 -0.00001 0.00020 0.00021 2.06905 A6 2.14548 -0.00019 -0.00004 -0.00038 -0.00041 2.14507 A7 2.06881 0.00010 -0.00001 0.00024 0.00025 2.06907 A8 2.06883 0.00009 -0.00002 0.00021 0.00022 2.06905 A9 2.14551 -0.00019 -0.00003 -0.00043 -0.00044 2.14507 A10 2.04328 0.00019 0.00002 0.00042 0.00044 2.04371 A11 2.11997 -0.00010 -0.00001 -0.00022 -0.00023 2.11975 A12 2.11993 -0.00009 -0.00001 -0.00020 -0.00021 2.11972 A13 2.04329 0.00019 0.00003 0.00038 0.00041 2.04370 A14 2.11992 -0.00009 -0.00002 -0.00017 -0.00019 2.11973 A15 2.11997 -0.00010 -0.00002 -0.00020 -0.00022 2.11975 A16 2.04328 0.00019 0.00003 0.00042 0.00044 2.04373 A17 2.11992 -0.00009 -0.00002 -0.00018 -0.00020 2.11972 A18 2.11997 -0.00010 -0.00001 -0.00022 -0.00024 2.11974 D1 3.13828 0.00007 -0.00136 0.00370 0.00234 3.14062 D2 -0.00033 -0.00002 -0.00158 0.00056 -0.00101 -0.00134 D3 0.00485 -0.00002 -0.00393 0.00024 -0.00369 0.00116 D4 -3.13376 -0.00010 -0.00415 -0.00289 -0.00704 -3.14080 D5 -3.13827 -0.00007 0.00135 -0.00369 -0.00234 -3.14061 D6 0.00035 0.00002 0.00160 -0.00060 0.00100 0.00135 D7 -0.00484 0.00002 0.00393 -0.00023 0.00369 -0.00115 D8 3.13378 0.00010 0.00418 0.00285 0.00703 3.14081 D9 3.13827 0.00007 -0.00137 0.00369 0.00233 3.14059 D10 -0.00035 -0.00002 -0.00162 0.00061 -0.00102 -0.00137 D11 0.00483 -0.00002 -0.00393 0.00025 -0.00368 0.00114 D12 -3.13379 -0.00010 -0.00418 -0.00284 -0.00702 -3.14082 D13 -3.13826 -0.00007 0.00138 -0.00371 -0.00234 -3.14060 D14 0.00033 0.00002 0.00161 -0.00057 0.00105 0.00138 D15 -0.00482 0.00002 0.00394 -0.00027 0.00367 -0.00115 D16 3.13377 0.00010 0.00417 0.00288 0.00705 3.14083 D17 -3.13827 -0.00007 0.00137 -0.00371 -0.00234 -3.14061 D18 0.00034 0.00002 0.00159 -0.00057 0.00101 0.00135 D19 -0.00485 0.00002 0.00394 -0.00027 0.00368 -0.00117 D20 3.13376 0.00010 0.00416 0.00287 0.00703 3.14080 D21 3.13826 0.00007 -0.00137 0.00372 0.00235 3.14061 D22 -0.00034 -0.00002 -0.00160 0.00057 -0.00103 -0.00137 D23 0.00483 -0.00002 -0.00395 0.00028 -0.00367 0.00116 D24 -3.13376 -0.00010 -0.00418 -0.00287 -0.00705 -3.14082 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.008265 0.001800 NO RMS Displacement 0.002485 0.001200 NO Predicted change in Energy=-3.998030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.242727 2.315667 -0.204939 2 1 0 -1.747587 3.190062 -0.206728 3 7 0 0.870673 1.095578 -0.203843 4 1 0 1.880351 1.095590 -0.204863 5 7 0 -1.242669 -0.124635 -0.203519 6 1 0 -1.747475 -0.999062 -0.204296 7 5 0 -1.989000 1.095494 -0.204847 8 1 0 -3.183982 1.095448 -0.205459 9 5 0 0.187105 2.351959 -0.205167 10 1 0 0.784551 3.386869 -0.206034 11 5 0 0.187168 -0.160829 -0.203714 12 1 0 0.784693 -1.195694 -0.203374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009680 0.000000 3 N 2.440303 3.352933 0.000000 4 H 3.352940 4.189123 1.009679 0.000000 5 N 2.440302 3.352934 2.440314 3.352940 0.000000 6 H 3.352939 4.189124 3.352942 4.189116 1.009680 7 B 1.430295 2.108434 2.859673 3.869351 1.430289 8 H 2.292903 2.539810 4.054656 5.064334 2.292881 9 B 1.430292 2.108424 1.430301 2.108447 2.859681 10 H 2.292887 2.539775 2.292910 2.539831 4.054662 11 B 2.859656 3.869335 1.430293 2.108426 1.430295 12 H 4.054638 5.064317 2.292884 2.539774 2.292894 6 7 8 9 10 6 H 0.000000 7 B 2.108436 0.000000 8 H 2.539789 1.194982 0.000000 9 B 3.869360 2.512794 3.597644 0.000000 10 H 5.064341 3.597636 4.582561 1.194982 0.000000 11 B 2.108430 2.512778 3.597622 2.512789 3.597643 12 H 2.539791 3.597626 4.582545 3.597632 4.582564 11 12 11 B 0.000000 12 H 1.194982 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 7 0 0.348516 -1.365119 -0.000316 2 1 0 0.598280 -2.343419 0.000873 3 7 0 1.007978 0.984389 -0.000314 4 1 0 1.730319 1.689848 0.000893 5 7 0 -1.356496 0.380736 -0.000320 6 1 0 -2.328606 0.653597 0.000872 7 5 0 -1.037916 -1.013622 0.000162 8 1 0 -1.892849 -1.848531 0.000554 9 5 0 1.396788 -0.392051 0.000155 10 1 0 2.547304 -0.714996 0.000532 11 5 0 -0.358867 1.405664 0.000161 12 1 0 -0.654459 2.563510 0.000531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2711540 5.2710987 2.6355634 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7905249438 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.84D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Initial guess from the checkpoint file: "H:\3rd year lab\hjw_Borazine_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.906821 0.000000 0.000000 -0.421515 Ang= -49.86 deg. Keep R1 ints in memory in canonical form, NReq=27367412. 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. SCF Done: E(RB3LYP) = -242.684599270 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000200371 0.000341102 -0.000077378 2 1 -0.000022849 0.000039871 0.000033551 3 7 0.000404083 -0.000000964 -0.000077990 4 1 0.000045970 0.000001041 0.000034229 5 7 -0.000192203 -0.000340825 -0.000077837 6 1 -0.000022666 -0.000039793 0.000033727 7 5 0.000014650 0.000003956 0.000057652 8 1 -0.000061859 0.000001511 -0.000013678 9 5 -0.000013322 -0.000028982 0.000057191 10 1 0.000032258 0.000053303 -0.000013893 11 5 -0.000014564 0.000024483 0.000058836 12 1 0.000030873 -0.000054704 -0.000014411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404083 RMS 0.000120777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241112 RMS 0.000093284 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.58D-06 DEPred=-4.00D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 2.9847D+00 6.1679D-02 Trust test= 1.39D+00 RLast= 2.06D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01014 0.01772 0.02285 0.02286 0.02287 Eigenvalues --- 0.02287 0.02289 0.02289 0.02933 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21999 0.22006 0.22118 0.26185 0.26185 Eigenvalues --- 0.26234 0.42280 0.42297 0.46437 0.46462 Eigenvalues --- 0.46469 0.46783 0.47688 0.47688 0.51129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-7.70488858D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27552 -0.24159 -0.08335 0.04942 Iteration 1 RMS(Cart)= 0.00050643 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90802 0.00005 0.00003 0.00003 0.00005 1.90807 R2 2.70287 0.00023 0.00040 0.00010 0.00051 2.70337 R3 2.70286 0.00024 0.00040 0.00012 0.00052 2.70338 R4 1.90802 0.00005 0.00003 0.00003 0.00005 1.90807 R5 2.70288 0.00023 0.00040 0.00011 0.00051 2.70338 R6 2.70286 0.00023 0.00040 0.00010 0.00050 2.70336 R7 1.90802 0.00005 0.00003 0.00003 0.00005 1.90807 R8 2.70285 0.00024 0.00040 0.00012 0.00052 2.70338 R9 2.70286 0.00024 0.00039 0.00012 0.00051 2.70338 R10 2.25819 0.00006 0.00019 0.00005 0.00024 2.25843 R11 2.25819 0.00006 0.00019 0.00005 0.00024 2.25843 R12 2.25819 0.00006 0.00019 0.00006 0.00025 2.25843 A1 2.06905 0.00005 0.00013 0.00011 0.00026 2.06931 A2 2.06904 0.00006 0.00013 0.00011 0.00026 2.06930 A3 2.14509 -0.00011 -0.00033 -0.00021 -0.00052 2.14457 A4 2.06907 0.00006 0.00013 0.00012 0.00027 2.06934 A5 2.06905 0.00006 0.00013 0.00014 0.00029 2.06934 A6 2.14507 -0.00012 -0.00033 -0.00025 -0.00056 2.14451 A7 2.06907 0.00005 0.00014 0.00010 0.00026 2.06932 A8 2.06905 0.00005 0.00013 0.00009 0.00024 2.06929 A9 2.14507 -0.00011 -0.00033 -0.00018 -0.00050 2.14457 A10 2.04371 0.00010 0.00031 0.00018 0.00049 2.04420 A11 2.11975 -0.00005 -0.00016 -0.00009 -0.00025 2.11950 A12 2.11972 -0.00005 -0.00015 -0.00008 -0.00023 2.11949 A13 2.04370 0.00012 0.00031 0.00025 0.00055 2.04426 A14 2.11973 -0.00006 -0.00015 -0.00012 -0.00027 2.11946 A15 2.11975 -0.00006 -0.00016 -0.00013 -0.00028 2.11947 A16 2.04373 0.00011 0.00031 0.00022 0.00054 2.04426 A17 2.11972 -0.00006 -0.00015 -0.00011 -0.00026 2.11946 A18 2.11974 -0.00006 -0.00016 -0.00011 -0.00027 2.11946 D1 3.14062 0.00001 -0.00002 0.00057 0.00054 3.14116 D2 -0.00134 0.00002 -0.00096 0.00180 0.00084 -0.00050 D3 0.00116 -0.00001 -0.00043 -0.00094 -0.00137 -0.00021 D4 -3.14080 0.00000 -0.00137 0.00030 -0.00107 3.14131 D5 -3.14061 -0.00001 0.00002 -0.00057 -0.00055 -3.14116 D6 0.00135 -0.00002 0.00096 -0.00181 -0.00084 0.00051 D7 -0.00115 0.00001 0.00043 0.00093 0.00136 0.00021 D8 3.14081 0.00000 0.00137 -0.00030 0.00107 -3.14131 D9 3.14059 0.00001 -0.00002 0.00058 0.00056 3.14115 D10 -0.00137 0.00002 -0.00096 0.00181 0.00085 -0.00052 D11 0.00114 -0.00001 -0.00042 -0.00094 -0.00136 -0.00021 D12 -3.14082 0.00000 -0.00136 0.00030 -0.00106 3.14130 D13 -3.14060 -0.00001 0.00002 -0.00057 -0.00055 -3.14115 D14 0.00138 -0.00002 0.00097 -0.00183 -0.00086 0.00052 D15 -0.00115 0.00001 0.00042 0.00094 0.00136 0.00021 D16 3.14083 0.00000 0.00137 -0.00031 0.00105 -3.14130 D17 -3.14061 -0.00001 0.00002 -0.00057 -0.00054 -3.14116 D18 0.00135 -0.00002 0.00096 -0.00180 -0.00084 0.00051 D19 -0.00117 0.00001 0.00043 0.00095 0.00137 0.00021 D20 3.14080 0.00000 0.00137 -0.00029 0.00108 -3.14131 D21 3.14061 0.00001 -0.00002 0.00056 0.00054 3.14116 D22 -0.00137 0.00002 -0.00097 0.00182 0.00085 -0.00051 D23 0.00116 -0.00001 -0.00042 -0.00095 -0.00137 -0.00021 D24 -3.14082 0.00000 -0.00137 0.00031 -0.00106 3.14131 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001226 0.001800 YES RMS Displacement 0.000506 0.001200 YES Predicted change in Energy=-7.539855D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0097 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4303 -DE/DX = 0.0002 ! ! R3 R(1,9) 1.4303 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0097 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4303 -DE/DX = 0.0002 ! ! R6 R(3,11) 1.4303 -DE/DX = 0.0002 ! ! R7 R(5,6) 1.0097 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4303 -DE/DX = 0.0002 ! ! R9 R(5,11) 1.4303 -DE/DX = 0.0002 ! ! R10 R(7,8) 1.195 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.195 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.195 -DE/DX = 0.0001 ! ! A1 A(2,1,7) 118.5481 -DE/DX = 0.0001 ! ! A2 A(2,1,9) 118.5473 -DE/DX = 0.0001 ! ! A3 A(7,1,9) 122.9045 -DE/DX = -0.0001 ! ! A4 A(4,3,9) 118.5488 -DE/DX = 0.0001 ! ! A5 A(4,3,11) 118.5476 -DE/DX = 0.0001 ! ! A6 A(9,3,11) 122.9035 -DE/DX = -0.0001 ! ! A7 A(6,5,7) 118.5487 -DE/DX = 0.0001 ! ! A8 A(6,5,11) 118.5478 -DE/DX = 0.0001 ! ! A9 A(7,5,11) 122.9034 -DE/DX = -0.0001 ! ! A10 A(1,7,5) 117.0961 -DE/DX = 0.0001 ! ! A11 A(1,7,8) 121.4527 -DE/DX = -0.0001 ! ! A12 A(5,7,8) 121.4512 -DE/DX = -0.0001 ! ! A13 A(1,9,3) 117.0956 -DE/DX = 0.0001 ! ! A14 A(1,9,10) 121.4515 -DE/DX = -0.0001 ! ! A15 A(3,9,10) 121.4529 -DE/DX = -0.0001 ! ! A16 A(3,11,5) 117.0969 -DE/DX = 0.0001 ! ! A17 A(3,11,12) 121.4512 -DE/DX = -0.0001 ! ! A18 A(5,11,12) 121.4519 -DE/DX = -0.0001 ! ! D1 D(2,1,7,5) 179.9443 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -0.077 -DE/DX = 0.0 ! ! D3 D(9,1,7,5) 0.0664 -DE/DX = 0.0 ! ! D4 D(9,1,7,8) 180.0452 -DE/DX = 0.0 ! ! D5 D(2,1,9,3) -179.9437 -DE/DX = 0.0 ! ! D6 D(2,1,9,10) 0.0775 -DE/DX = 0.0 ! ! D7 D(7,1,9,3) -0.0658 -DE/DX = 0.0 ! ! D8 D(7,1,9,10) -180.0447 -DE/DX = 0.0 ! ! D9 D(4,3,9,1) 179.9426 -DE/DX = 0.0 ! ! D10 D(4,3,9,10) -0.0785 -DE/DX = 0.0 ! ! D11 D(11,3,9,1) 0.0656 -DE/DX = 0.0 ! ! D12 D(11,3,9,10) 180.0445 -DE/DX = 0.0 ! ! D13 D(4,3,11,5) -179.9431 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 0.0791 -DE/DX = 0.0 ! ! D15 D(9,3,11,5) -0.066 -DE/DX = 0.0 ! ! D16 D(9,3,11,12) -180.0439 -DE/DX = 0.0 ! ! D17 D(6,5,7,1) -179.9439 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) 0.0773 -DE/DX = 0.0 ! ! D19 D(11,5,7,1) -0.0668 -DE/DX = 0.0 ! ! D20 D(11,5,7,8) -180.0456 -DE/DX = 0.0 ! ! D21 D(6,5,11,3) 179.9437 -DE/DX = 0.0 ! ! D22 D(6,5,11,12) -0.0784 -DE/DX = 0.0 ! ! D23 D(7,5,11,3) 0.0666 -DE/DX = 0.0 ! ! D24 D(7,5,11,12) 180.0445 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.242727 2.315667 -0.204939 2 1 0 -1.747587 3.190062 -0.206728 3 7 0 0.870673 1.095578 -0.203843 4 1 0 1.880351 1.095590 -0.204863 5 7 0 -1.242669 -0.124635 -0.203519 6 1 0 -1.747475 -0.999062 -0.204296 7 5 0 -1.989000 1.095494 -0.204847 8 1 0 -3.183982 1.095448 -0.205459 9 5 0 0.187105 2.351959 -0.205167 10 1 0 0.784551 3.386869 -0.206034 11 5 0 0.187168 -0.160829 -0.203714 12 1 0 0.784693 -1.195694 -0.203374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009680 0.000000 3 N 2.440303 3.352933 0.000000 4 H 3.352940 4.189123 1.009679 0.000000 5 N 2.440302 3.352934 2.440314 3.352940 0.000000 6 H 3.352939 4.189124 3.352942 4.189116 1.009680 7 B 1.430295 2.108434 2.859673 3.869351 1.430289 8 H 2.292903 2.539810 4.054656 5.064334 2.292881 9 B 1.430292 2.108424 1.430301 2.108447 2.859681 10 H 2.292887 2.539775 2.292910 2.539831 4.054662 11 B 2.859656 3.869335 1.430293 2.108426 1.430295 12 H 4.054638 5.064317 2.292884 2.539774 2.292894 6 7 8 9 10 6 H 0.000000 7 B 2.108436 0.000000 8 H 2.539789 1.194982 0.000000 9 B 3.869360 2.512794 3.597644 0.000000 10 H 5.064341 3.597636 4.582561 1.194982 0.000000 11 B 2.108430 2.512778 3.597622 2.512789 3.597643 12 H 2.539791 3.597626 4.582545 3.597632 4.582564 11 12 11 B 0.000000 12 H 1.194982 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 7 0 0.348516 -1.365119 -0.000316 2 1 0 0.598280 -2.343419 0.000873 3 7 0 1.007978 0.984389 -0.000314 4 1 0 1.730319 1.689848 0.000893 5 7 0 -1.356496 0.380736 -0.000320 6 1 0 -2.328606 0.653597 0.000872 7 5 0 -1.037916 -1.013622 0.000162 8 1 0 -1.892849 -1.848531 0.000554 9 5 0 1.396788 -0.392051 0.000155 10 1 0 2.547304 -0.714996 0.000532 11 5 0 -0.358867 1.405664 0.000161 12 1 0 -0.654459 2.563510 0.000531 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2711540 5.2710987 2.6355634 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31540 -14.31540 -14.31539 -6.74669 -6.74669 Alpha occ. eigenvalues -- -6.74669 -0.88867 -0.83519 -0.83519 -0.55139 Alpha occ. eigenvalues -- -0.52462 -0.52462 -0.43397 -0.43397 -0.43207 Alpha occ. eigenvalues -- -0.38645 -0.36141 -0.31997 -0.31997 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02427 0.02428 0.08957 0.11827 0.11827 Alpha virt. eigenvalues -- 0.12507 0.16898 0.19646 0.19646 0.24247 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28697 0.34590 0.34590 Alpha virt. eigenvalues -- 0.42103 0.45501 0.45501 0.47909 0.47909 Alpha virt. eigenvalues -- 0.50098 0.55319 0.55320 0.63716 0.67059 Alpha virt. eigenvalues -- 0.76397 0.76399 0.79024 0.79024 0.83800 Alpha virt. eigenvalues -- 0.83800 0.87408 0.88027 0.88508 0.88910 Alpha virt. eigenvalues -- 0.88910 1.02085 1.07249 1.07249 1.09352 Alpha virt. eigenvalues -- 1.11066 1.12909 1.20960 1.20960 1.24726 Alpha virt. eigenvalues -- 1.24727 1.30878 1.30878 1.31028 1.42194 Alpha virt. eigenvalues -- 1.42194 1.49862 1.66323 1.74514 1.74515 Alpha virt. eigenvalues -- 1.80286 1.80287 1.84805 1.84806 1.91419 Alpha virt. eigenvalues -- 1.93310 1.93310 1.98922 2.14907 2.14908 Alpha virt. eigenvalues -- 2.29937 2.32516 2.33098 2.33098 2.34732 Alpha virt. eigenvalues -- 2.34732 2.35668 2.37721 2.37721 2.44120 Alpha virt. eigenvalues -- 2.47299 2.49657 2.49658 2.59850 2.59850 Alpha virt. eigenvalues -- 2.71171 2.71172 2.73553 2.90086 2.90086 Alpha virt. eigenvalues -- 2.90192 3.11328 3.14832 3.14833 3.15249 Alpha virt. eigenvalues -- 3.44278 3.44279 3.56555 3.62955 3.62955 Alpha virt. eigenvalues -- 4.02093 4.16638 4.16638 4.31422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.334367 0.356210 -0.026706 0.002248 -0.026706 0.002248 2 H 0.356210 0.455379 0.002248 -0.000108 0.002248 -0.000108 3 N -0.026706 0.002248 6.334371 0.356212 -0.026702 0.002248 4 H 0.002248 -0.000108 0.356212 0.455373 0.002248 -0.000108 5 N -0.026706 0.002248 -0.026702 0.002248 6.334367 0.356210 6 H 0.002248 -0.000108 0.002248 -0.000108 0.356210 0.455377 7 B 0.460335 -0.030067 -0.017074 0.000836 0.460339 -0.030066 8 H -0.037311 -0.003453 -0.000063 0.000008 -0.037312 -0.003454 9 B 0.460327 -0.030065 0.460334 -0.030065 -0.017074 0.000836 10 H -0.037314 -0.003453 -0.037311 -0.003453 -0.000063 0.000008 11 B -0.017075 0.000836 0.460337 -0.030066 0.460323 -0.030065 12 H -0.000063 0.000008 -0.037313 -0.003453 -0.037314 -0.003453 7 8 9 10 11 12 1 N 0.460335 -0.037311 0.460327 -0.037314 -0.017075 -0.000063 2 H -0.030067 -0.003453 -0.030065 -0.003453 0.000836 0.000008 3 N -0.017074 -0.000063 0.460334 -0.037311 0.460337 -0.037313 4 H 0.000836 0.000008 -0.030065 -0.003453 -0.030066 -0.003453 5 N 0.460339 -0.037312 -0.017074 -0.000063 0.460323 -0.037314 6 H -0.030066 -0.003454 0.000836 0.000008 -0.030065 -0.003453 7 B 3.477908 0.383134 -0.009045 0.002910 -0.009046 0.002910 8 H 0.383134 0.779539 0.002910 -0.000098 0.002910 -0.000098 9 B -0.009045 0.002910 3.477886 0.383132 -0.009040 0.002910 10 H 0.002910 -0.000098 0.383132 0.779539 0.002909 -0.000098 11 B -0.009046 0.002910 -0.009040 0.002909 3.477883 0.383131 12 H 0.002910 -0.000098 0.002910 -0.000098 0.383131 0.779543 Mulliken charges: 1 1 N -0.470561 2 H 0.250327 3 N -0.470580 4 H 0.250329 5 N -0.470563 6 H 0.250328 7 B 0.306928 8 H -0.086711 9 B 0.306957 10 H -0.086707 11 B 0.306962 12 H -0.086708 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.220234 3 N -0.220250 5 N -0.220236 7 B 0.220217 9 B 0.220250 11 B 0.220253 Electronic spatial extent (au): = 476.0682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0053 Tot= 0.0053 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2444 YY= -33.2444 ZZ= -36.8181 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1913 YY= 1.1912 ZZ= -2.3825 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.8040 YYY= -10.5261 ZZZ= 0.0016 XYY= 9.8042 XXY= 10.5265 XXZ= 0.0118 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0118 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.7830 YYYY= -303.7810 ZZZZ= -36.5994 XXXY= -0.0005 XXXZ= -0.0164 YYYX= 0.0002 YYYZ= -0.0178 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -101.2604 XXZZ= -61.7294 YYZZ= -61.7290 XXYZ= 0.0183 YYXZ= 0.0170 ZZXY= -0.0001 N-N= 1.977905249438D+02 E-N=-9.595873640837D+02 KE= 2.403847680749D+02 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|HJW116|10 -May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|N,-1.2427271157,2.3156667611,-0.2049 386136|H,-1.7475873956,3.1900616073,-0.2067283792|N,0.8706730956,1.095 5778763,-0.203842713|H,1.880351354,1.0955897062,-0.2048627838|N,-1.242 6687892,-0.1246349853,-0.203518851|H,-1.7474750557,-0.9990621546,-0.20 42963043|B,-1.9889998394,1.0954943325,-0.2048469889|H,-3.1839821247,1. 0954483833,-0.205459129|B,0.1871045801,2.3519592899,-0.2051667733|H,0. 7845508931,3.3868690554,-0.2060336661|B,0.1871677281,-0.1608289672,-0. 2037140319|H,0.7846926194,-1.1956939149,-0.2033737959||Version=EM64W-G 09RevD.01|State=1-A|HF=-242.6845993|RMSD=9.034e-009|RMSF=1.208e-004|Di pole=0.0000176,0.0000035,-0.002089|Quadrupole=0.8855934,0.8857207,-1.7 713141,0.0000189,0.0004274,-0.0015265|PG=C01 [X(B3H6N3)]||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 Job cpu time: 0 days 0 hours 3 minutes 15.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 17:10:34 2018.