Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11168. 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-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\BH3\ammonia+bor ane\HS_nh3bh3_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq 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 H -6.64025 -2.015 0. H -6.64023 -0.50179 0.87365 H -8.0669 -1.00618 0. H -6.84023 -0.78464 -2.13106 H -6.84022 0.72857 -1.25741 H -5.41356 -0.28025 -1.2574 B -6.9969 -1.00619 0. N -6.48356 -0.28024 -1.2574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.07 estimate D2E/DX2 ! ! R2 R(2,7) 1.07 estimate D2E/DX2 ! ! R3 R(3,7) 1.07 estimate D2E/DX2 ! ! R4 R(4,8) 1.07 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.54 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.4713 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4713 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 59.9999 estimate D2E/DX2 ! ! D2 D(1,7,8,5) 179.9999 estimate D2E/DX2 ! ! D3 D(1,7,8,6) -60.0001 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 179.9999 estimate D2E/DX2 ! ! D5 D(2,7,8,5) -60.0001 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 59.9999 estimate D2E/DX2 ! ! D7 D(3,7,8,4) -60.0001 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 59.9999 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.640250 -2.015002 0.000000 2 1 0 -6.640231 -0.501794 0.873652 3 1 0 -8.066904 -1.006179 0.000000 4 1 0 -6.840233 -0.784636 -2.131056 5 1 0 -6.840218 0.728574 -1.257406 6 1 0 -5.413562 -0.280247 -1.257404 7 5 0 -6.996904 -1.006192 0.000000 8 7 0 -6.483562 -0.280236 -1.257405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747303 1.747303 0.000000 4 H 2.468845 3.024610 2.468846 0.000000 5 H 3.024610 2.468847 2.468845 1.747303 0.000000 6 H 2.468846 2.468846 3.024610 1.747303 1.747303 7 B 1.070000 1.070000 1.070000 2.148263 2.148263 8 N 2.148263 2.148263 2.148263 1.070000 1.070000 6 7 8 6 H 0.000000 7 B 2.148263 0.000000 8 N 1.070000 1.540000 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.092573 1.004549 -1.212222 2 1 0 0.823679 -0.582445 -1.212222 3 1 0 -0.916252 -0.422104 -1.212222 4 1 0 -0.823678 0.582446 1.041111 5 1 0 -0.092575 -1.004549 1.041111 6 1 0 0.916252 0.422103 1.041111 7 5 0 0.000000 0.000000 -0.855556 8 7 0 0.000000 0.000000 0.684444 --------------------------------------------------------------------- Rotational constants (GHZ): 82.1231651 19.8877547 19.8877547 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.3267013612 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 4.95D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.1815804612 A.U. after 10 cycles NFock= 10 Conv=0.91D-08 -V/T= 2.0056 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.42400 -6.61265 -0.93310 -0.53798 -0.53798 Alpha occ. eigenvalues -- -0.51667 -0.36368 -0.26208 -0.26208 Alpha virt. eigenvalues -- 0.01545 0.08762 0.08762 0.22697 0.25742 Alpha virt. eigenvalues -- 0.25742 0.30965 0.44418 0.44418 0.49301 Alpha virt. eigenvalues -- 0.66098 0.68224 0.68224 0.76771 0.77570 Alpha virt. eigenvalues -- 0.77570 0.87218 1.00146 1.00146 1.18116 Alpha virt. eigenvalues -- 1.19539 1.19539 1.45769 1.58803 1.58803 Alpha virt. eigenvalues -- 1.78680 1.96941 1.99753 1.99753 2.08956 Alpha virt. eigenvalues -- 2.08956 2.13936 2.29044 2.29044 2.34917 Alpha virt. eigenvalues -- 2.49839 2.49839 2.61469 2.71042 2.82525 Alpha virt. eigenvalues -- 2.82525 2.97288 2.97288 3.04212 3.29782 Alpha virt. eigenvalues -- 3.29782 3.36123 3.58288 3.58288 3.66030 Alpha virt. eigenvalues -- 4.10779 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.736461 -0.016947 -0.016947 -0.002696 0.005235 -0.002696 2 H -0.016947 0.736461 -0.016947 0.005235 -0.002696 -0.002696 3 H -0.016947 -0.016947 0.736461 -0.002696 -0.002696 0.005235 4 H -0.002696 0.005235 -0.002696 0.435373 -0.021025 -0.021025 5 H 0.005235 -0.002696 -0.002696 -0.021025 0.435373 -0.021025 6 H -0.002696 -0.002696 0.005235 -0.021025 -0.021025 0.435373 7 B 0.427829 0.427829 0.427829 -0.029717 -0.029717 -0.029717 8 N -0.029759 -0.029759 -0.029759 0.332811 0.332811 0.332811 7 8 1 H 0.427829 -0.029759 2 H 0.427829 -0.029759 3 H 0.427829 -0.029759 4 H -0.029717 0.332811 5 H -0.029717 0.332811 6 H -0.029717 0.332811 7 B 3.628142 0.235408 8 N 0.235408 6.407333 Mulliken charges: 1 1 H -0.100479 2 H -0.100479 3 H -0.100479 4 H 0.303740 5 H 0.303740 6 H 0.303740 7 B -0.057887 8 N -0.551897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.359324 8 N 0.359324 Electronic spatial extent (au): = 107.7621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.4878 Tot= 5.4878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.7259 YY= -14.7259 ZZ= -16.0393 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4378 YY= 0.4378 ZZ= -0.8756 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4775 YYY= -1.6879 ZZZ= 14.8890 XYY= -0.4775 XXY= 1.6879 XXZ= 7.1838 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.1838 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.3622 YYYY= -29.3622 ZZZZ= -94.3370 XXXY= 0.0000 XXXZ= 0.2910 YYYX= 0.0000 YYYZ= -1.0288 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7874 XXZZ= -20.2495 YYZZ= -20.2495 XXYZ= 1.0288 YYXZ= -0.2910 ZZXY= 0.0000 N-N= 4.232670136119D+01 E-N=-2.770791972193D+02 KE= 8.271474522851D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.032466609 -0.081655672 -0.005875458 2 1 0.032468000 0.045915699 0.067777783 3 1 -0.087807814 0.003393230 -0.005875591 4 1 0.015569169 0.022017454 0.026352905 5 1 0.015568379 -0.033831339 -0.005891428 6 1 -0.037085867 0.003401914 -0.005891377 7 5 0.010291615 0.014554160 -0.025208778 8 7 0.018529908 0.026204553 -0.045388056 ------------------------------------------------------------------- Cartesian Forces: Max 0.087807814 RMS 0.036272702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087807868 RMS 0.032319539 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.05806 0.05806 0.05806 0.05806 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-6.83623235D-02 EMin= 3.69149203D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.744 Iteration 1 RMS(Cart)= 0.06241349 RMS(Int)= 0.00097787 Iteration 2 RMS(Cart)= 0.00138368 RMS(Int)= 0.00017421 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00017421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017421 ClnCor: largest displacement from symmetrization is 3.37D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R2 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R3 2.02201 0.08781 0.00000 0.14824 0.14824 2.17025 R4 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R5 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R6 2.02201 -0.03709 0.00000 -0.06261 -0.06261 1.95940 R7 2.91018 0.03774 0.00000 0.07942 0.07942 2.98960 A1 1.91063 0.00686 0.00000 0.02234 0.02206 1.93270 A2 1.91063 0.00686 0.00000 0.02235 0.02206 1.93270 A3 1.91063 -0.00686 0.00000 -0.02235 -0.02261 1.88802 A4 1.91063 0.00686 0.00000 0.02234 0.02206 1.93270 A5 1.91063 -0.00686 0.00000 -0.02234 -0.02261 1.88802 A6 1.91063 -0.00686 0.00000 -0.02235 -0.02261 1.88802 A7 1.91063 -0.00688 0.00000 -0.02241 -0.02266 1.88798 A8 1.91063 -0.00688 0.00000 -0.02241 -0.02266 1.88798 A9 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A10 1.91063 -0.00688 0.00000 -0.02241 -0.02266 1.88798 A11 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 A12 1.91063 0.00688 0.00000 0.02241 0.02214 1.93278 D1 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D6 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D7 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D8 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.087808 0.000450 NO RMS Force 0.032320 0.000300 NO Maximum Displacement 0.163036 0.001800 NO RMS Displacement 0.062100 0.001200 NO Predicted change in Energy=-3.501598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.610082 -2.095844 -0.002592 2 1 0 -6.610061 -0.459128 0.942366 3 1 0 -8.153179 -1.004681 -0.002592 4 1 0 -6.812395 -0.745268 -2.131469 5 1 0 -6.812381 0.709247 -1.291706 6 1 0 -5.441061 -0.260444 -1.291704 7 5 0 -7.005028 -1.017680 0.019898 8 7 0 -6.477676 -0.271912 -1.271822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.889917 0.000000 3 H 1.889917 1.889917 0.000000 4 H 2.529250 3.093748 2.529251 0.000000 5 H 3.093748 2.529251 2.529250 1.679529 0.000000 6 H 2.529251 2.529250 3.093748 1.679529 1.679529 7 B 1.148445 1.148445 1.148445 2.177085 2.177085 8 N 2.226029 2.226029 2.226029 1.036869 1.036869 6 7 8 6 H 0.000000 7 B 2.177085 0.000000 8 N 1.036869 1.582028 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.100128 1.086540 -1.238629 2 1 0 0.890907 -0.629984 -1.238629 3 1 0 -0.991035 -0.456556 -1.238629 4 1 0 -0.791729 0.559855 1.068815 5 1 0 -0.088984 -0.965585 1.068815 6 1 0 0.880713 0.405730 1.068815 7 5 0 0.000000 0.000000 -0.880396 8 7 0 0.000000 0.000000 0.701632 --------------------------------------------------------------------- Rotational constants (GHZ): 78.4430298 18.9025760 18.9025760 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5283740827 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 6.73D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\BH3\ammonia+borane\HS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (A) (E) (E) (A) (A) (E) (E) (E) (E) 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=2589679. 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) = -83.2161225066 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.013261966 -0.029263619 -0.004761830 2 1 0.013262401 0.018755551 0.022961969 3 1 -0.032010588 0.002749587 -0.004761929 4 1 0.005751564 0.008133778 0.010502284 5 1 0.005751347 -0.013162230 -0.001792940 6 1 -0.014326560 0.001035316 -0.001792972 7 5 -0.001280963 -0.001811505 0.003137655 8 7 0.009590834 0.013563122 -0.023492236 ------------------------------------------------------------------- Cartesian Forces: Max 0.032010588 RMS 0.013898363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032126777 RMS 0.012421898 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.45D-02 DEPred=-3.50D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05573 0.05573 0.06044 0.06044 Eigenvalues --- 0.15662 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16129 0.27661 0.37130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38480 RFO step: Lambda=-1.64808076D-03 EMin= 3.69149203D-03 Quartic linear search produced a step of 0.80871. Iteration 1 RMS(Cart)= 0.05500684 RMS(Int)= 0.00232053 Iteration 2 RMS(Cart)= 0.00288780 RMS(Int)= 0.00097224 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00097221 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097221 ClnCor: largest displacement from symmetrization is 9.97D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R2 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R3 2.17025 0.03213 0.11988 -0.00653 0.11335 2.28360 R4 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R5 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R6 1.95940 -0.01428 -0.05063 -0.00067 -0.05130 1.90810 R7 2.98960 0.02030 0.06423 0.04065 0.10488 3.09447 A1 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A2 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A3 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A4 1.93270 0.00517 0.01784 0.03338 0.04896 1.98165 A5 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A6 1.88802 -0.00544 -0.01829 -0.03511 -0.05525 1.83276 A7 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A8 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A9 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A10 1.88798 -0.00234 -0.01832 -0.00037 -0.01903 1.86894 A11 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 A12 1.93278 0.00223 0.01791 0.00036 0.01790 1.95068 D1 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D3 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D5 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D6 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D7 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D8 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 Item Value Threshold Converged? Maximum Force 0.032127 0.000450 NO RMS Force 0.012422 0.000300 NO Maximum Displacement 0.136868 0.001800 NO RMS Displacement 0.054681 0.001200 NO Predicted change in Energy=-6.141051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.574947 -2.160243 -0.022777 2 1 0 -6.574934 -0.409443 0.988045 3 1 0 -8.225606 -0.993029 -0.022782 4 1 0 -6.792247 -0.716765 -2.125514 5 1 0 -6.792224 0.689841 -1.313408 6 1 0 -5.466077 -0.247917 -1.313411 7 5 0 -7.020840 -1.040042 0.058631 8 7 0 -6.474989 -0.268112 -1.278403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.021648 0.000000 3 H 2.021648 2.021648 0.000000 4 H 2.559757 3.136227 2.559751 0.000000 5 H 3.136227 2.559751 2.559757 1.624209 0.000000 6 H 2.559751 2.559757 3.136227 1.624209 1.624209 7 B 1.208428 1.208428 1.208428 2.219741 2.219741 8 N 2.273048 2.273048 2.273048 1.009722 1.009722 6 7 8 6 H 0.000000 7 B 2.219741 0.000000 8 N 1.009722 1.637525 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.107112 1.162274 -1.232939 2 1 0 0.953003 -0.673899 -1.232939 3 1 0 -1.060115 -0.488375 -1.232939 4 1 0 -0.765655 0.541410 1.091961 5 1 0 -0.086048 -0.933781 1.091961 6 1 0 0.851702 0.392371 1.091961 7 5 0 0.000000 0.000000 -0.919978 8 7 0 0.000000 0.000000 0.717547 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5645060 17.9789522 17.9789522 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8588923898 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.13D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\BH3\ammonia+borane\HS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (E) (A) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) 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=2589679. 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) = -83.2242422856 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 0.000306193 -0.000842163 -0.000013802 2 1 0.000306205 0.000433036 0.000722442 3 1 -0.000896070 0.000007976 -0.000013801 4 1 -0.003400717 -0.004809078 -0.006212890 5 1 -0.003400432 0.007785163 0.001058454 6 1 0.008473387 -0.000611247 0.001058374 7 5 -0.001894620 -0.002679326 0.004640768 8 7 0.000506054 0.000715639 -0.001239544 ------------------------------------------------------------------- Cartesian Forces: Max 0.008473387 RMS 0.003271694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008417680 RMS 0.003105115 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.12D-03 DEPred=-6.14D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 8.4853D-01 8.2615D-01 Trust test= 1.32D+00 RLast= 2.75D-01 DXMaxT set to 8.26D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05386 0.05386 0.06613 0.06613 Eigenvalues --- 0.14723 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16193 0.23387 0.34130 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.42295 RFO step: Lambda=-7.35290042D-04 EMin= 3.69149203D-03 Quartic linear search produced a step of -0.02963. Iteration 1 RMS(Cart)= 0.00987223 RMS(Int)= 0.00006127 Iteration 2 RMS(Cart)= 0.00005571 RMS(Int)= 0.00002965 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002965 ClnCor: largest displacement from symmetrization is 1.08D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R2 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R3 2.28360 0.00089 -0.00336 0.01016 0.00680 2.29040 R4 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R5 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R6 1.90810 0.00842 0.00152 0.01837 0.01989 1.92798 R7 3.09447 0.00653 -0.00311 0.02816 0.02505 3.11953 A1 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A2 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A3 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A4 1.98165 -0.00006 -0.00145 0.00198 0.00060 1.98225 A5 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A6 1.83276 0.00007 0.00164 -0.00242 -0.00073 1.83203 A7 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A8 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A9 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A10 1.86894 0.00148 0.00056 0.00761 0.00815 1.87710 A11 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 A12 1.95068 -0.00137 -0.00053 -0.00704 -0.00759 1.94308 D1 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D4 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D5 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D6 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D7 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D8 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D9 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.008418 0.000450 NO RMS Force 0.003105 0.000300 NO Maximum Displacement 0.025375 0.001800 NO RMS Displacement 0.009858 0.001200 NO Predicted change in Energy=-3.769148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.575012 -2.165895 -0.019407 2 1 0 -6.575000 -0.409534 0.994624 3 1 0 -8.230913 -0.994976 -0.019413 4 1 0 -6.796666 -0.723012 -2.136549 5 1 0 -6.796640 0.702522 -1.313514 6 1 0 -5.452649 -0.247857 -1.313519 7 5 0 -7.022627 -1.042569 0.063008 8 7 0 -6.472357 -0.264390 -1.284850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028068 0.000000 3 H 2.028068 2.028068 0.000000 4 H 2.571640 3.154623 2.571632 0.000000 5 H 3.154623 2.571632 2.571640 1.646066 0.000000 6 H 2.571632 2.571640 3.154623 1.646066 1.646066 7 B 1.212028 1.212028 1.212028 2.234106 2.234106 8 N 2.286395 2.286395 2.286395 1.020245 1.020245 6 7 8 6 H 0.000000 7 B 2.234106 0.000000 8 N 1.020245 1.650783 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.107454 1.165965 -1.239817 2 1 0 0.956028 -0.676040 -1.239817 3 1 0 -1.063482 -0.489925 -1.239817 4 1 0 -0.775959 0.548694 1.095113 5 1 0 -0.087204 -0.946347 1.095113 6 1 0 0.863163 0.397653 1.095113 7 5 0 0.000000 0.000000 -0.926781 8 7 0 0.000000 0.000000 0.724002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4992014 17.7328444 17.7328444 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5593480312 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.32D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\BH3\ammonia+borane\HS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) 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=2589679. 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) = -83.2246198741 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000186254 0.000770723 -0.000140846 2 1 -0.000186236 -0.000263399 -0.000737875 3 1 0.000788725 0.000081315 -0.000140825 4 1 0.000178176 0.000252030 0.001141250 5 1 0.000178213 -0.001114357 0.000352397 6 1 -0.001110032 -0.000203458 0.000352361 7 5 -0.001434599 -0.002028777 0.003513971 8 7 0.001772008 0.002505923 -0.004340433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004340433 RMS 0.001484921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003055032 RMS 0.000758293 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.78D-04 DEPred=-3.77D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-02 DXNew= 1.3894D+00 1.4475D-01 Trust test= 1.00D+00 RLast= 4.82D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.05465 0.05465 0.06621 0.06621 Eigenvalues --- 0.13619 0.15637 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20739 0.35572 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.50031 RFO step: Lambda=-5.97022387D-05 EMin= 3.69149203D-03 Quartic linear search produced a step of 0.01567. Iteration 1 RMS(Cart)= 0.00210046 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000266 ClnCor: largest displacement from symmetrization is 9.70D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R2 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R3 2.29040 -0.00077 0.00011 -0.00040 -0.00030 2.29010 R4 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R5 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R6 1.92798 -0.00112 0.00031 -0.00205 -0.00174 1.92624 R7 3.11953 0.00306 0.00039 0.01392 0.01432 3.13384 A1 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A2 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A3 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A4 1.98225 0.00025 0.00001 0.00202 0.00203 1.98428 A5 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A6 1.83203 -0.00031 -0.00001 -0.00248 -0.00249 1.82954 A7 1.87710 0.00036 0.00013 0.00270 0.00283 1.87992 A8 1.87710 0.00036 0.00013 0.00270 0.00283 1.87992 A9 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A10 1.87710 0.00036 0.00013 0.00270 0.00283 1.87992 A11 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 A12 1.94308 -0.00033 -0.00012 -0.00254 -0.00266 1.94042 D1 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D4 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D5 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D6 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D7 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04718 D8 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D9 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.003055 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.005902 0.001800 NO RMS Displacement 0.002099 0.001200 NO Predicted change in Energy=-2.989061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.575005 -2.166822 -0.018880 2 1 0 -6.574995 -0.409525 0.995691 3 1 0 -8.231789 -0.995281 -0.018887 4 1 0 -6.796429 -0.722674 -2.137347 5 1 0 -6.796400 0.703045 -1.314204 6 1 0 -5.452235 -0.247459 -1.314211 7 5 0 -7.023902 -1.044373 0.066131 8 7 0 -6.471107 -0.262622 -1.287913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029149 0.000000 3 H 2.029149 2.029149 0.000000 4 H 2.573422 3.156425 2.573412 0.000000 5 H 3.156425 2.573412 2.573422 1.646280 0.000000 6 H 2.573412 2.573422 3.156425 1.646280 1.646280 7 B 1.211870 1.211870 1.211870 2.238427 2.238427 8 N 2.290681 2.290681 2.290681 1.019323 1.019323 6 7 8 6 H 0.000000 7 B 2.238427 0.000000 8 N 1.019323 1.658359 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.107512 1.166586 -1.241083 2 1 0 0.956537 -0.676401 -1.241083 3 1 0 -1.064049 -0.490185 -1.241083 4 1 0 -0.776061 0.548765 1.095602 5 1 0 -0.087214 -0.946471 1.095602 6 1 0 0.863275 0.397706 1.095602 7 5 0 0.000000 0.000000 -0.931006 8 7 0 0.000000 0.000000 0.727353 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4443887 17.6278370 17.6278370 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5011558079 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\BH3\ammonia+borane\HS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.2246655843 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000221588 0.000775803 -0.000086082 2 1 -0.000221567 -0.000313365 -0.000714892 3 1 0.000805290 0.000049697 -0.000086060 4 1 0.000078612 0.000111215 0.000540114 5 1 0.000078645 -0.000523353 0.000173771 6 1 -0.000519637 -0.000100331 0.000173743 7 5 -0.000889353 -0.001257705 0.002178421 8 7 0.000889597 0.001258039 -0.002179014 ------------------------------------------------------------------- Cartesian Forces: Max 0.002179014 RMS 0.000845241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581617 RMS 0.000449581 Search for a local minimum. Step number 5 out of a maximum of 38 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 1 2 3 4 5 DE= -4.57D-05 DEPred=-2.99D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 1.3894D+00 5.1136D-02 Trust test= 1.53D+00 RLast= 1.70D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.05493 0.05493 0.06646 0.06646 Eigenvalues --- 0.08537 0.15461 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19420 0.31657 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48576163D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13219 -1.13219 Iteration 1 RMS(Cart)= 0.00226642 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000744 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000744 ClnCor: largest displacement from symmetrization is 8.49D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R2 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R3 2.29010 -0.00079 -0.00034 -0.00257 -0.00291 2.28719 R4 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R5 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R6 1.92624 -0.00053 -0.00197 0.00027 -0.00171 1.92454 R7 3.13384 0.00158 0.01621 0.00020 0.01641 3.15025 A1 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A2 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A3 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A4 1.98428 0.00018 0.00230 0.00057 0.00285 1.98713 A5 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A6 1.82954 -0.00023 -0.00282 -0.00070 -0.00354 1.82600 A7 1.87992 0.00018 0.00320 0.00006 0.00325 1.88318 A8 1.87992 0.00018 0.00320 0.00006 0.00325 1.88318 A9 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A10 1.87992 0.00018 0.00320 0.00006 0.00325 1.88318 A11 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 A12 1.94042 -0.00017 -0.00301 -0.00006 -0.00308 1.93735 D1 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D3 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D4 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D5 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D6 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D7 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D8 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D9 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.007443 0.001800 NO RMS Displacement 0.002266 0.001200 NO Predicted change in Energy=-2.142224D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.575288 -2.166625 -0.018527 2 1 0 -6.575282 -0.409927 0.995696 3 1 0 -8.231509 -0.995485 -0.018536 4 1 0 -6.796362 -0.722575 -2.138011 5 1 0 -6.796330 0.703572 -1.314619 6 1 0 -5.451762 -0.247221 -1.314628 7 5 0 -7.025510 -1.046646 0.070070 8 7 0 -6.469820 -0.260802 -1.291065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028456 0.000000 3 H 2.028456 2.028456 0.000000 4 H 2.574173 3.157015 2.574160 0.000000 5 H 3.157015 2.574160 2.574173 1.646776 0.000000 6 H 2.574160 2.574173 3.157015 1.646776 1.646776 7 B 1.210331 1.210331 1.210331 2.243469 2.243469 8 N 2.294044 2.294044 2.294044 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243469 0.000000 8 N 1.018421 1.667043 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.107477 1.166187 -1.241587 2 1 0 0.956209 -0.676172 -1.241587 3 1 0 -1.063687 -0.490016 -1.241587 4 1 0 -0.776296 0.548928 1.095998 5 1 0 -0.087238 -0.946756 1.095998 6 1 0 0.863533 0.397828 1.095998 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730998 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570928 17.5156299 17.5156299 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4454156931 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\BH3\ammonia+borane\HS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.2246885714 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 1 -0.000076009 0.000221900 -0.000004017 2 1 -0.000075988 -0.000107480 -0.000194168 3 1 0.000234539 0.000002320 -0.000004002 4 1 0.000010927 0.000015483 -0.000050601 5 1 0.000010955 0.000036083 -0.000038688 6 1 0.000030371 0.000022330 -0.000038707 7 5 -0.000116665 -0.000164988 0.000285763 8 7 -0.000018131 -0.000025647 0.000044418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285763 RMS 0.000111673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233315 RMS 0.000082934 Search for a local minimum. Step number 6 out of a maximum of 38 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 1 2 3 4 5 6 DE= -2.30D-05 DEPred=-2.14D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.3894D+00 6.1880D-02 Trust test= 1.07D+00 RLast= 2.06D-02 DXMaxT set to 8.26D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00369 0.05525 0.05525 0.06681 0.06681 Eigenvalues --- 0.08279 0.15695 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19077 0.26637 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.47258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.93540676D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36767 -0.71854 0.35087 Iteration 1 RMS(Cart)= 0.00036944 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 8.51D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28719 -0.00023 -0.00096 -0.00006 -0.00102 2.28617 R2 2.28719 -0.00023 -0.00096 -0.00006 -0.00102 2.28617 R3 2.28719 -0.00023 -0.00096 -0.00006 -0.00102 2.28617 R4 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R5 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R6 1.92454 0.00003 -0.00002 0.00006 0.00005 1.92458 R7 3.15025 0.00010 0.00101 0.00034 0.00135 3.15160 A1 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A2 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A3 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A4 1.98713 0.00003 0.00034 -0.00003 0.00031 1.98744 A5 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A6 1.82600 -0.00003 -0.00043 0.00004 -0.00039 1.82562 A7 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A8 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A9 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A10 1.88318 -0.00004 0.00020 -0.00037 -0.00016 1.88302 A11 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 A12 1.93735 0.00004 -0.00020 0.00035 0.00015 1.93750 D1 1.04721 0.00000 0.00000 0.00000 0.00000 1.04722 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D3 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D4 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D5 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D6 1.04721 0.00000 0.00000 0.00000 0.00000 1.04722 D7 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D8 1.04721 0.00000 0.00000 0.00000 0.00000 1.04722 D9 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000981 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-4.047341D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2103 -DE/DX = -0.0002 ! ! R2 R(2,7) 1.2103 -DE/DX = -0.0002 ! ! R3 R(3,7) 1.2103 -DE/DX = -0.0002 ! ! R4 R(4,8) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.667 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.854 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.854 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.6223 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.854 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.6223 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.6223 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8982 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8982 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0018 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8982 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0018 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0018 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 60.001 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -179.999 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) -59.999 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -179.999 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) -59.999 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 60.001 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -59.999 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 60.001 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.575288 -2.166625 -0.018527 2 1 0 -6.575282 -0.409927 0.995696 3 1 0 -8.231509 -0.995485 -0.018536 4 1 0 -6.796362 -0.722575 -2.138011 5 1 0 -6.796330 0.703572 -1.314619 6 1 0 -5.451762 -0.247221 -1.314628 7 5 0 -7.025510 -1.046646 0.070070 8 7 0 -6.469820 -0.260802 -1.291065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028456 0.000000 3 H 2.028456 2.028456 0.000000 4 H 2.574173 3.157015 2.574160 0.000000 5 H 3.157015 2.574160 2.574173 1.646776 0.000000 6 H 2.574160 2.574173 3.157015 1.646776 1.646776 7 B 1.210331 1.210331 1.210331 2.243469 2.243469 8 N 2.294044 2.294044 2.294044 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243469 0.000000 8 N 1.018421 1.667043 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.107477 1.166187 -1.241587 2 1 0 0.956209 -0.676172 -1.241587 3 1 0 -1.063687 -0.490016 -1.241587 4 1 0 -0.776296 0.548928 1.095998 5 1 0 -0.087238 -0.946756 1.095998 6 1 0 0.863533 0.397828 1.095998 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730998 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570928 17.5156299 17.5156299 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44172 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40168 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766817 -0.020019 -0.020019 -0.001445 0.003408 -0.001445 2 H -0.020019 0.766817 -0.020019 0.003408 -0.001445 -0.001445 3 H -0.020019 -0.020019 0.766817 -0.001445 -0.001445 0.003408 4 H -0.001445 0.003408 -0.001445 0.418830 -0.021342 -0.021342 5 H 0.003408 -0.001445 -0.001445 -0.021342 0.418830 -0.021342 6 H -0.001445 -0.001445 0.003408 -0.021342 -0.021342 0.418830 7 B 0.417309 0.417309 0.417309 -0.017585 -0.017585 -0.017585 8 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 7 8 1 H 0.417309 -0.027581 2 H 0.417309 -0.027581 3 H 0.417309 -0.027581 4 H -0.017585 0.338568 5 H -0.017585 0.338568 6 H -0.017585 0.338568 7 B 3.582428 0.183206 8 N 0.183206 6.475016 Mulliken charges: 1 1 H -0.117024 2 H -0.117024 3 H -0.117024 4 H 0.302354 5 H 0.302354 6 H 0.302354 7 B 0.035193 8 N -0.591184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315879 8 N 0.315879 Electronic spatial extent (au): = 117.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3601 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4336 YYY= -1.5330 ZZZ= 18.3894 XYY= -0.4336 XXY= 1.5330 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6650 XXXY= 0.0000 XXXZ= 0.2132 YYYX= 0.0000 YYYZ= -0.7538 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= 0.7538 YYXZ= -0.2132 ZZXY= 0.0000 N-N= 4.044541569310D+01 E-N=-2.729768158461D+02 KE= 8.236710372121D+01 1|1| IMPERIAL COLLEGE-SKCH-135-039|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|HS501 7|10-May-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integra l=grid=ultrafine||Title Card Required||0,1|H,-6.5752882621,-2.16662471 78,-0.018526933|H,-6.575281662,-0.409927271,0.9956959174|H,-8.23150879 ,-0.9954853271,-0.0185364886|H,-6.7963619644,-0.7225750207,-2.13801090 55|H,-6.7963295692,0.7035720495,-1.314619069|H,-5.4517621106,-0.247221 268,-1.3146278681|B,-7.0255103796,-1.0466464312,0.0700698974|N,-6.4698 198467,-0.2608022622,-1.2910649975||Version=EM64W-G09RevD.01|State=1-A |HF=-83.2246886|RMSD=8.164e-009|RMSF=1.117e-004|Dipole=0.730045,1.0324 121,-1.788207|Quadrupole=0.0892505,0.0446277,-0.1338782,-0.0631113,0.1 093129,0.1545877|PG=C03 [C3(B1N1),X(H6)]||@ SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 15:18:25 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\BH3\ammonia+borane\HS_nh3bh3_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-6.5752882621,-2.1666247178,-0.018526933 H,0,-6.575281662,-0.409927271,0.9956959174 H,0,-8.23150879,-0.9954853271,-0.0185364886 H,0,-6.7963619644,-0.7225750207,-2.1380109055 H,0,-6.7963295692,0.7035720495,-1.314619069 H,0,-5.4517621106,-0.247221268,-1.3146278681 B,0,-7.0255103796,-1.0466464312,0.0700698974 N,0,-6.4698198467,-0.2608022622,-1.2910649975 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2103 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.2103 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.2103 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.0184 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.0184 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.0184 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.667 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 113.854 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.854 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.6223 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.854 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.6223 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.6223 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8982 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8982 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0018 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8982 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.0018 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0018 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) 60.001 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -179.999 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) -59.999 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -179.999 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) -59.999 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) 60.001 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) -59.999 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 60.001 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -179.999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -6.575288 -2.166625 -0.018527 2 1 0 -6.575282 -0.409927 0.995696 3 1 0 -8.231509 -0.995485 -0.018536 4 1 0 -6.796362 -0.722575 -2.138011 5 1 0 -6.796330 0.703572 -1.314619 6 1 0 -5.451762 -0.247221 -1.314628 7 5 0 -7.025510 -1.046646 0.070070 8 7 0 -6.469820 -0.260802 -1.291065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028456 0.000000 3 H 2.028456 2.028456 0.000000 4 H 2.574173 3.157015 2.574160 0.000000 5 H 3.157015 2.574160 2.574173 1.646776 0.000000 6 H 2.574160 2.574173 3.157015 1.646776 1.646776 7 B 1.210331 1.210331 1.210331 2.243469 2.243469 8 N 2.294044 2.294044 2.294044 1.018421 1.018421 6 7 8 6 H 0.000000 7 B 2.243469 0.000000 8 N 1.018421 1.667043 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 1 0 0.107477 1.166187 -1.241587 2 1 0 0.956209 -0.676172 -1.241587 3 1 0 -1.063687 -0.490016 -1.241587 4 1 0 -0.776296 0.548928 1.095998 5 1 0 -0.087238 -0.946756 1.095998 6 1 0 0.863533 0.397828 1.095998 7 5 0 0.000000 0.000000 -0.936044 8 7 0 0.000000 0.000000 0.730998 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4570928 17.5156299 17.5156299 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4454156931 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hs5017\Desktop\3rd year comp lab\inorg\BH3\ammonia+borane\HS_nh3bh3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.2246885714 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559269. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.39D-01 1.61D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.44D-03 1.35D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.71D-06 6.14D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.03D-08 2.24D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 5.88D-12 6.25D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.95D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41347 -6.67465 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50386 -0.34684 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10581 0.10581 0.18593 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24957 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66846 0.78881 0.80137 Alpha virt. eigenvalues -- 0.80137 0.88751 0.95638 0.95638 0.99939 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44172 1.54938 1.54938 Alpha virt. eigenvalues -- 1.66113 1.76059 1.76059 2.00501 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27051 2.27051 2.29472 Alpha virt. eigenvalues -- 2.44316 2.44316 2.44821 2.69139 2.69139 Alpha virt. eigenvalues -- 2.72394 2.90688 2.90688 3.03973 3.16386 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40168 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766817 -0.020019 -0.020019 -0.001445 0.003408 -0.001445 2 H -0.020019 0.766817 -0.020019 0.003408 -0.001445 -0.001445 3 H -0.020019 -0.020019 0.766817 -0.001445 -0.001445 0.003408 4 H -0.001445 0.003408 -0.001445 0.418830 -0.021342 -0.021342 5 H 0.003408 -0.001445 -0.001445 -0.021342 0.418830 -0.021342 6 H -0.001445 -0.001445 0.003408 -0.021342 -0.021342 0.418830 7 B 0.417309 0.417309 0.417309 -0.017585 -0.017585 -0.017585 8 N -0.027581 -0.027581 -0.027581 0.338568 0.338568 0.338568 7 8 1 H 0.417309 -0.027581 2 H 0.417309 -0.027581 3 H 0.417309 -0.027581 4 H -0.017585 0.338568 5 H -0.017585 0.338568 6 H -0.017585 0.338568 7 B 3.582428 0.183206 8 N 0.183206 6.475016 Mulliken charges: 1 1 H -0.117024 2 H -0.117024 3 H -0.117024 4 H 0.302354 5 H 0.302354 6 H 0.302354 7 B 0.035193 8 N -0.591184 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315879 8 N 0.315879 APT charges: 1 1 H -0.235458 2 H -0.235459 3 H -0.235457 4 H 0.180818 5 H 0.180818 6 H 0.180818 7 B 0.527414 8 N -0.363493 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178960 8 N 0.178960 Electronic spatial extent (au): = 117.9049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5667 Tot= 5.5667 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5754 YY= -15.5754 ZZ= -16.1156 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1801 YY= 0.1801 ZZ= -0.3601 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4336 YYY= -1.5330 ZZZ= 18.3894 XYY= -0.4336 XXY= 1.5330 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6650 XXXY= 0.0000 XXXZ= 0.2132 YYYX= 0.0000 YYYZ= -0.7538 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5150 YYZZ= -23.5150 XXYZ= 0.7538 YYXZ= -0.2132 ZZXY= 0.0000 N-N= 4.044541569310D+01 E-N=-2.729768155025D+02 KE= 8.236710354283D+01 Exact polarizability: 24.111 0.000 24.111 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0329 -0.0117 -0.0055 10.3790 10.3868 38.9662 Low frequencies --- 265.6129 634.4283 639.2421 Diagonal vibrational polarizability: 2.5483836 2.5484009 5.0115172 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A E Frequencies -- 265.5656 634.4283 639.2414 Red. masses -- 1.0078 4.9941 1.0452 Frc consts -- 0.0419 1.1843 0.2516 IR Inten -- 0.0000 13.8825 3.5415 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 -0.03 0.00 0.00 -0.03 0.29 0.15 -0.03 -0.07 2 1 -0.21 -0.30 0.00 -0.03 0.02 0.29 0.11 -0.01 0.43 3 1 -0.15 0.33 0.00 0.03 0.01 0.29 0.12 -0.05 -0.36 4 1 -0.26 -0.37 0.00 0.00 0.00 -0.36 0.18 -0.03 0.55 5 1 0.45 -0.04 0.00 0.00 0.00 -0.36 0.21 -0.05 -0.09 6 1 -0.19 0.41 0.00 0.00 0.00 -0.36 0.18 -0.06 -0.46 7 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.05 0.01 0.00 4 5 6 E E E Frequencies -- 639.2416 1069.8778 1069.8779 Red. masses -- 1.0452 1.3349 1.3349 Frc consts -- 0.2516 0.9002 0.9002 IR Inten -- 3.5420 40.5030 40.5029 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.10 0.45 0.10 -0.04 -0.50 -0.14 -0.01 -0.38 2 1 0.05 0.14 -0.17 -0.01 -0.08 0.58 -0.10 -0.12 -0.25 3 1 0.01 0.14 -0.29 0.07 -0.15 -0.07 -0.03 -0.03 0.63 4 1 0.06 0.20 -0.21 -0.02 0.08 -0.41 0.09 0.08 0.18 5 1 0.05 0.17 0.58 -0.07 0.06 0.36 0.11 0.03 0.27 6 1 0.03 0.20 -0.37 -0.06 0.11 0.05 0.06 0.04 -0.44 7 5 -0.01 -0.03 0.00 -0.07 0.12 0.00 0.12 0.07 0.00 8 7 -0.01 -0.05 0.00 0.06 -0.09 0.00 -0.09 -0.06 0.00 7 8 9 A E E Frequencies -- 1197.1051 1204.0733 1204.0734 Red. masses -- 1.1455 1.0608 1.0608 Frc consts -- 0.9672 0.9061 0.9061 IR Inten -- 108.8358 3.4895 3.4895 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.17 0.55 -0.39 -0.08 -0.24 0.64 -0.13 -0.14 2 1 0.14 -0.10 0.55 0.31 0.23 0.25 0.33 0.57 -0.14 3 1 -0.16 -0.07 0.55 -0.31 0.68 0.00 -0.13 -0.05 0.28 4 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 5 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.00 0.01 6 1 0.00 0.00 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 7 5 0.00 0.00 -0.11 0.03 -0.07 0.00 -0.07 -0.03 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A E E Frequencies -- 1328.3362 1675.9168 1675.9169 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2259 1.7468 1.7468 IR Inten -- 113.8486 27.5889 27.5887 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 4 1 0.17 -0.12 0.53 0.22 0.49 -0.20 -0.39 -0.37 -0.20 5 1 0.02 0.21 0.53 0.72 -0.10 -0.07 0.21 0.13 0.28 6 1 -0.19 -0.09 0.53 -0.05 -0.24 0.28 0.34 -0.64 -0.07 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 -0.01 0.00 -0.01 0.06 0.00 13 14 15 A E E Frequencies -- 2468.6732 2528.2661 2528.2665 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6692 4.2089 4.2089 IR Inten -- 67.3703 231.5631 231.5601 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.56 -0.15 -0.06 -0.57 0.16 0.04 0.53 -0.15 2 1 0.46 -0.32 -0.15 0.61 -0.43 -0.21 0.18 -0.14 -0.06 3 1 -0.51 -0.23 -0.15 0.16 0.09 0.05 0.69 0.32 0.21 4 1 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 0.04 -0.06 0.08 0.00 -0.08 -0.06 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3464.5198 3581.7499 3581.7499 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2626 8.2549 8.2549 IR Inten -- 2.5212 28.0744 28.0746 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.45 -0.32 -0.18 -0.11 0.06 0.04 0.61 -0.44 -0.28 5 1 0.05 0.55 -0.18 0.06 0.71 -0.26 -0.04 -0.27 0.10 6 1 -0.50 -0.23 -0.18 0.54 0.24 0.22 0.43 0.21 0.18 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 -0.04 -0.07 0.00 -0.07 0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56864 103.03604 103.03604 X 0.00000 0.94110 -0.33812 Y 0.00000 0.33812 0.94110 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52538 0.84062 0.84062 Rotational constants (GHZ): 73.45709 17.51563 17.51563 Zero-point vibrational energy 183967.0 (Joules/Mol) 43.96917 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.09 912.80 919.72 919.72 1539.31 (Kelvin) 1539.31 1722.37 1732.39 1732.39 1911.18 2411.27 2411.27 3551.87 3637.61 3637.61 4984.67 5153.33 5153.33 Zero-point correction= 0.070069 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.047611 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149835 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.601 6.040 3.093 Vibration 1 0.671 1.736 1.625 Q Log10(Q) Ln(Q) Total Bot 0.126099D-21 -21.899287 -50.424972 Total V=0 0.213943D+11 10.330298 23.786389 Vib (Bot) 0.961756D-32 -32.016935 -73.721718 Vib (Bot) 1 0.729370D+00 -0.137052 -0.315575 Vib (V=0) 0.163173D+01 0.212649 0.489643 Vib (V=0) 1 0.138430D+01 0.141229 0.325192 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192710D+04 3.284905 7.563773 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000076012 0.000221908 -0.000004017 2 1 -0.000075990 -0.000107483 -0.000194174 3 1 0.000234547 0.000002320 -0.000004002 4 1 0.000010926 0.000015481 -0.000050604 5 1 0.000010954 0.000036087 -0.000038688 6 1 0.000030375 0.000022330 -0.000038707 7 5 -0.000116672 -0.000164998 0.000285780 8 7 -0.000018128 -0.000025643 0.000044412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285780 RMS 0.000111678 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000233323 RMS 0.000082938 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.03565 0.03565 0.04221 0.04221 Eigenvalues --- 0.08105 0.09030 0.09030 0.10280 0.15516 Eigenvalues --- 0.15516 0.19062 0.22119 0.22119 0.23058 Eigenvalues --- 0.44970 0.44970 0.45033 Angle between quadratic step and forces= 23.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00041695 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 1.69D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28719 -0.00023 0.00000 -0.00106 -0.00106 2.28613 R2 2.28719 -0.00023 0.00000 -0.00106 -0.00106 2.28613 R3 2.28719 -0.00023 0.00000 -0.00106 -0.00106 2.28613 R4 1.92454 0.00003 0.00000 0.00009 0.00009 1.92463 R5 1.92454 0.00003 0.00000 0.00009 0.00009 1.92463 R6 1.92454 0.00003 0.00000 0.00009 0.00009 1.92463 R7 3.15025 0.00010 0.00000 0.00126 0.00126 3.15151 A1 1.98713 0.00003 0.00000 0.00035 0.00035 1.98747 A2 1.98713 0.00003 0.00000 0.00035 0.00035 1.98747 A3 1.82600 -0.00003 0.00000 -0.00043 -0.00043 1.82557 A4 1.98713 0.00003 0.00000 0.00035 0.00035 1.98747 A5 1.82600 -0.00003 0.00000 -0.00043 -0.00043 1.82557 A6 1.82600 -0.00003 0.00000 -0.00043 -0.00043 1.82557 A7 1.88318 -0.00004 0.00000 -0.00039 -0.00039 1.88279 A8 1.88318 -0.00004 0.00000 -0.00039 -0.00039 1.88279 A9 1.93735 0.00004 0.00000 0.00037 0.00037 1.93772 A10 1.88318 -0.00004 0.00000 -0.00039 -0.00039 1.88279 A11 1.93735 0.00004 0.00000 0.00037 0.00037 1.93772 A12 1.93735 0.00004 0.00000 0.00037 0.00037 1.93772 D1 1.04721 0.00000 0.00000 0.00000 0.00000 1.04722 D2 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D3 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D4 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 D5 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D6 1.04721 0.00000 0.00000 0.00000 0.00000 1.04722 D7 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04718 D8 1.04721 0.00000 0.00000 0.00000 0.00000 1.04722 D9 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14157 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.001103 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-5.235566D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2103 -DE/DX = -0.0002 ! ! R2 R(2,7) 1.2103 -DE/DX = -0.0002 ! ! R3 R(3,7) 1.2103 -DE/DX = -0.0002 ! ! R4 R(4,8) 1.0184 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0184 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0184 -DE/DX = 0.0 ! ! R7 R(7,8) 1.667 -DE/DX = 0.0001 ! ! A1 A(1,7,2) 113.854 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.854 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.6223 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.854 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.6223 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.6223 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8982 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8982 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0018 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8982 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0018 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0018 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 60.001 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -179.999 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) -59.999 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -179.999 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) -59.999 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 60.001 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) -59.999 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 60.001 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -179.999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-039|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HS501 7|10-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||Title Card Required||0,1|H,-6.5752882621,-2.1666247 178,-0.018526933|H,-6.575281662,-0.409927271,0.9956959174|H,-8.2315087 9,-0.9954853271,-0.0185364886|H,-6.7963619644,-0.7225750207,-2.1380109 055|H,-6.7963295692,0.7035720495,-1.314619069|H,-5.4517621106,-0.24722 1268,-1.3146278681|B,-7.0255103796,-1.0466464312,0.0700698974|N,-6.469 8198467,-0.2608022622,-1.2910649975||Version=EM64W-G09RevD.01|State=1- A|HF=-83.2246886|RMSD=1.059e-009|RMSF=1.117e-004|ZeroPoint=0.0700693|T hermal=0.073909|Dipole=0.7300449,1.032412,-1.7882069|DipoleDeriv=-0.16 99752,0.1271607,0.0332951,0.0761851,-0.3630812,0.0247993,0.0627244,-0. 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I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 15:18:57 2019.