Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3320. 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. 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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 06-Mar-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\wf710\Desktop\3rdyearlab\Part ONE\BH3NH3\wfong_bh3nh3_ 631dp_good.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-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=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------------------- BH3NH3 Optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00123 H -1.09679 -0.47644 -0.82277 H -1.0968 -0.47432 0.82399 H 1.24175 -1.17099 0.00152 H 1.24175 0.58418 -1.01486 H 1.24175 0.5868 1.01334 B 0.9368 0. 0. N -0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 estimate D2E/DX2 ! ! R2 R(2,8) 1.0186 estimate D2E/DX2 ! ! R3 R(3,8) 1.0186 estimate D2E/DX2 ! ! R4 R(4,7) 1.21 estimate D2E/DX2 ! ! R5 R(5,7) 1.21 estimate D2E/DX2 ! ! R6 R(6,7) 1.21 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.8743 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.8743 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.5965 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.8744 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.5969 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.597 estimate D2E/DX2 ! ! A7 A(1,8,2) 107.8687 estimate D2E/DX2 ! ! A8 A(1,8,3) 107.8687 estimate D2E/DX2 ! ! A9 A(1,8,7) 111.0301 estimate D2E/DX2 ! ! A10 A(2,8,3) 107.8686 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.0296 estimate D2E/DX2 ! ! A12 A(3,8,7) 111.0297 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9997 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0002 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9995 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0004 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.9997 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 179.9994 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.9998 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9999 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0004 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 -1.096802 0.950757 -0.001226 2 1 0 -1.096793 -0.476443 -0.822768 3 1 0 -1.096795 -0.474319 0.823994 4 1 0 1.241745 -1.170986 0.001517 5 1 0 1.241752 0.584177 -1.014860 6 1 0 1.241753 0.586804 1.013343 7 5 0 0.936801 0.000001 0.000000 8 7 0 -0.731267 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574996 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028205 2.028205 7 B 2.244879 2.244872 2.244874 1.210043 1.210040 8 N 1.018604 1.018605 1.018605 2.294339 2.294342 6 7 8 6 H 0.000000 7 B 1.210040 0.000000 8 N 2.294343 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 0.030484 -0.911566 -1.129173 2 1 0 -0.840150 0.485348 -1.079577 3 1 0 0.805691 0.540478 -1.079652 4 1 0 -0.037670 1.126506 1.281681 5 1 0 -0.992449 -0.661872 1.220705 6 1 0 1.034619 -0.593984 1.220615 7 5 0 0.001132 -0.032530 0.936236 8 7 0 -0.000883 0.025392 -0.730825 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684610 17.4992517 17.4992497 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 40.4349516977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.41D-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. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246888876 A.U. after 12 cycles NFock= 12 Conv=0.38D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 8 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 7 8 1 H -0.017535 0.338484 2 H -0.017535 0.338484 3 H -0.017535 0.338484 4 H 0.417342 -0.027546 5 H 0.417343 -0.027546 6 H 0.417343 -0.027546 7 B 3.582089 0.182848 8 N 0.182848 6.475922 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116958 5 H -0.116957 6 H -0.116957 7 B 0.035638 8 N -0.591584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315234 8 N 0.315234 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0067 Y= 0.1932 Z= -5.5618 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5757 ZZ= -16.1076 XY= 0.0000 XZ= -0.0006 YZ= 0.0185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1771 ZZ= -0.3548 XY= 0.0000 XZ= -0.0006 YZ= 0.0185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1889 YYY= -0.7365 ZZZ= -18.3897 XYY= 0.1497 XXY= 1.8644 XXZ= -8.0486 XZZ= -0.0026 YZZ= 0.0739 YYZ= -8.1518 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2960 YYYY= -34.4920 ZZZZ= -106.6355 XXXY= -0.0040 XXXZ= 0.0347 YYYX= 0.0106 YYYZ= 2.0344 ZZZX= -0.0437 ZZZY= 1.2575 XXYY= -11.3927 XXZZ= -23.5632 YYZZ= -23.4690 XXYZ= -0.3589 YYXZ= -0.0930 ZZXY= -0.0031 N-N= 4.043495169765D+01 E-N=-2.729564727729D+02 KE= 8.236638357016D+01 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 1 0.000051630 -0.000098096 -0.000000010 2 1 0.000051749 0.000049706 0.000085520 3 1 0.000052244 0.000049386 -0.000085910 4 1 -0.000039922 0.000116127 -0.000000042 5 1 -0.000040030 -0.000057428 0.000099850 6 1 -0.000039757 -0.000057691 -0.000099387 7 5 0.000020018 -0.000000967 -0.000000413 8 7 -0.000055932 -0.000001036 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116127 RMS 0.000059710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122419 RMS 0.000057617 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19629 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44561 0.44562 RFO step: Lambda=-3.29858336D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029580 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R2 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R3 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R4 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R5 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 3.15219 -0.00010 0.00000 -0.00051 -0.00051 3.15168 A1 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A2 1.98748 0.00001 0.00000 0.00006 0.00006 1.98755 A3 1.82555 -0.00001 0.00000 -0.00008 -0.00008 1.82547 A4 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A5 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A6 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A7 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A8 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A9 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93777 A10 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A11 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 A12 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04721 Item Value Threshold Converged? Maximum Force 0.000122 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.000534 0.000060 NO RMS Displacement 0.000296 0.000040 NO Predicted change in Energy=-1.649292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096532 0.950662 -0.001226 2 1 0 -1.096525 -0.476393 -0.822686 3 1 0 -1.096524 -0.474272 0.823910 4 1 0 1.241465 -1.170750 0.001518 5 1 0 1.241469 0.584059 -1.014657 6 1 0 1.241471 0.586686 1.013140 7 5 0 0.936684 0.000000 0.000000 8 7 0 -0.731115 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646597 0.000000 3 H 1.646598 1.646597 0.000000 4 H 3.156996 2.574420 2.574413 0.000000 5 H 2.574430 2.574418 3.156994 2.027798 0.000000 6 H 2.574427 3.156996 2.574425 2.027797 2.027799 7 B 2.244488 2.244483 2.244482 1.209772 1.209772 8 N 1.018473 1.018473 1.018473 2.293846 2.293849 6 7 8 6 H 0.000000 7 B 1.209772 0.000000 8 N 2.293850 1.667799 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.096557 -0.475033 -0.823470 2 1 0 -1.096550 -0.475629 0.823127 3 1 0 -1.096548 0.950665 0.000346 4 1 0 1.241440 0.585016 1.014107 5 1 0 1.241444 -1.170750 -0.000414 6 1 0 1.241447 0.585736 -1.013690 7 5 0 0.936660 -0.000001 0.000000 8 7 0 -0.731139 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4921185 17.5056517 17.5056482 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 40.4418957302 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 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\wf710\Desktop\3rdyearlab\Part ONE\BH3NH3\wfong_bh3nh3_631dp_good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.624386 -0.332786 -0.611714 -0.353838 Ang=-102.73 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891023 A.U. after 7 cycles NFock= 7 Conv=0.27D-09 -V/T= 2.0104 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 1 0.000005839 0.000000356 0.000000061 2 1 0.000005542 -0.000000344 -0.000000550 3 1 0.000005907 -0.000000351 0.000000817 4 1 0.000006913 0.000003684 -0.000000279 5 1 0.000006211 -0.000001984 0.000003559 6 1 0.000006662 -0.000001652 -0.000003408 7 5 -0.000032802 0.000000081 -0.000000156 8 7 -0.000004272 0.000000211 -0.000000043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032802 RMS 0.000007557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013016 RMS 0.000005578 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.15D-07 DEPred=-1.65D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.15495 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16233 0.19101 0.23944 0.23947 0.24299 Eigenvalues --- 0.44559 0.44561 0.44677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.17455451D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02825 -0.02825 Iteration 1 RMS(Cart)= 0.00003160 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R2 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R3 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R4 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R5 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R6 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R7 3.15168 -0.00001 -0.00001 -0.00006 -0.00008 3.15161 A1 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A2 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A3 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A4 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A5 1.82548 0.00001 0.00000 0.00006 0.00006 1.82554 A6 1.82548 0.00001 0.00000 0.00007 0.00006 1.82554 A7 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A8 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A9 1.93777 -0.00001 0.00000 -0.00003 -0.00004 1.93773 A10 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A11 1.93776 0.00000 0.00000 -0.00003 -0.00003 1.93773 A12 1.93776 -0.00001 0.00000 -0.00003 -0.00003 1.93772 D1 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04719 D4 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D6 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000114 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.744476D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096516 0.950671 -0.001229 2 1 0 -1.096512 -0.476400 -0.822692 3 1 0 -1.096511 -0.474273 0.823920 4 1 0 1.241481 -1.170722 0.001515 5 1 0 1.241480 0.584046 -1.014630 6 1 0 1.241484 0.586671 1.013117 7 5 0 0.936624 -0.000001 0.000000 8 7 0 -0.731135 0.000000 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646613 1.646613 0.000000 4 H 3.156984 2.574415 2.574412 0.000000 5 H 2.574417 2.574411 3.156977 2.027749 0.000000 6 H 2.574420 3.156983 2.574416 2.027750 2.027749 7 B 2.244424 2.244421 2.244419 1.209764 1.209762 8 N 1.018469 1.018469 1.018469 2.293863 2.293859 6 7 8 6 H 0.000000 7 B 1.209764 0.000000 8 N 2.293864 1.667759 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.096522 0.058491 -0.948870 2 1 0 -1.096517 -0.850991 0.423782 3 1 0 -1.096514 0.792503 0.525091 4 1 0 1.241477 -0.072028 1.168504 5 1 0 1.241473 -0.975941 -0.646629 6 1 0 1.241480 1.047967 -0.521875 7 5 0 0.936620 -0.000001 -0.000001 8 7 0 -0.731139 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937230 17.5061807 17.5061804 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 40.4423407088 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 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\wf710\Desktop\3rdyearlab\Part ONE\BH3NH3\wfong_bh3nh3_631dp_good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957554 -0.288253 0.000000 0.000000 Ang= -33.51 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891047 A.U. after 6 cycles NFock= 6 Conv=0.34D-09 -V/T= 2.0104 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 1 0.000001844 0.000001190 0.000000064 2 1 0.000001194 -0.000000583 -0.000001004 3 1 0.000001200 -0.000000615 0.000001124 4 1 0.000001690 -0.000001504 0.000000016 5 1 0.000002603 0.000001093 -0.000002039 6 1 0.000002049 0.000000885 0.000001486 7 5 -0.000015135 -0.000000453 0.000000326 8 7 0.000004555 -0.000000013 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015135 RMS 0.000003448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008793 RMS 0.000002207 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-09 DEPred=-2.74D-09 R= 8.86D-01 Trust test= 8.86D-01 RLast= 1.87D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05427 0.05428 0.06602 0.06605 Eigenvalues --- 0.10152 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16170 0.19633 0.23947 0.23966 0.25936 Eigenvalues --- 0.44558 0.44562 0.45148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.90841938D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.41900 -0.42573 0.00673 Iteration 1 RMS(Cart)= 0.00001958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R7 3.15161 -0.00001 -0.00003 -0.00005 -0.00007 3.15153 A1 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A2 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A3 1.82554 0.00000 0.00003 -0.00001 0.00002 1.82556 A4 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A5 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A6 1.82554 0.00000 0.00003 0.00000 0.00002 1.82556 A7 1.88278 0.00000 0.00001 0.00001 0.00002 1.88280 A8 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A9 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A10 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A11 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A12 1.93772 0.00000 -0.00001 0.00000 -0.00002 1.93771 D1 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D3 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04719 D4 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D5 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D6 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D7 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D8 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D9 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000071 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-5.839538D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096494 0.950676 -0.001223 2 1 0 -1.096496 -0.476400 -0.822699 3 1 0 -1.096492 -0.474281 0.823923 4 1 0 1.241471 -1.170717 0.001519 5 1 0 1.241478 0.584043 -1.014630 6 1 0 1.241474 0.586673 1.013112 7 5 0 0.936587 0.000000 -0.000001 8 7 0 -0.731133 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646623 0.000000 3 H 1.646624 1.646624 0.000000 4 H 3.156961 2.574394 2.574382 0.000000 5 H 2.574398 2.574393 3.156966 2.027743 0.000000 6 H 2.574387 3.156965 2.574393 2.027743 2.027744 7 B 2.244372 2.244374 2.244371 1.209767 1.209768 8 N 1.018468 1.018469 1.018469 2.293849 2.293856 6 7 8 6 H 0.000000 7 B 1.209768 0.000000 8 N 2.293853 1.667719 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.096490 -0.374146 -0.873960 2 1 0 -1.096493 -0.569798 0.760999 3 1 0 -1.096490 0.943944 0.112959 4 1 0 1.241473 0.460756 1.076237 5 1 0 1.241482 -1.162425 -0.139092 6 1 0 1.241477 0.701672 -0.937143 7 5 0 0.936590 0.000000 0.000000 8 7 0 -0.731130 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936009 17.5067743 17.5067725 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 40.4426913198 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 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\wf710\Desktop\3rdyearlab\Part ONE\BH3NH3\wfong_bh3nh3_631dp_good.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972970 0.230930 0.000001 -0.000001 Ang= 26.70 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890742 A.U. after 6 cycles NFock= 6 Conv=0.30D-09 -V/T= 2.0104 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 1 -0.000001120 0.000000532 -0.000000240 2 1 -0.000000758 -0.000000352 -0.000000398 3 1 -0.000000493 0.000000121 -0.000000013 4 1 0.000000641 -0.000000965 0.000000162 5 1 -0.000000031 0.000000462 -0.000000555 6 1 0.000000353 0.000000311 0.000000573 7 5 -0.000002621 -0.000000166 -0.000000364 8 7 0.000004028 0.000000057 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004028 RMS 0.000001101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001657 RMS 0.000000579 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 3.05D-08 DEPred=-5.84D-10 R=-5.22D+01 Trust test=-5.22D+01 RLast= 1.08D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Eigenvalues --- 0.00231 0.05427 0.05431 0.06582 0.06605 Eigenvalues --- 0.09404 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16709 0.20482 0.23930 0.23959 0.24122 Eigenvalues --- 0.44531 0.44561 0.44672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.19305921D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.09360 -0.10071 0.00365 0.00345 Iteration 1 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15153 0.00000 0.00000 -0.00001 -0.00001 3.15152 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98748 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82556 0.00000 0.00000 0.00001 0.00001 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82556 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88280 0.00000 0.00000 -0.00001 0.00000 1.88279 A8 1.88280 0.00000 0.00000 0.00000 0.00000 1.88280 A9 1.93771 0.00000 0.00000 0.00001 0.00000 1.93771 A10 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 D1 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D2 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 D3 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D4 -1.04721 0.00000 0.00000 0.00003 0.00003 -1.04718 D5 1.04719 0.00000 0.00000 0.00003 0.00003 1.04721 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D7 1.04719 0.00000 0.00000 0.00003 0.00002 1.04721 D8 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D9 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04718 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-3.175481D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8741 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8741 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.597 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.874 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5974 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5972 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8763 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8763 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0226 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8763 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0227 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0225 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -180.0007 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -60.0006 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9994 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0006 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9994 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -180.0006 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9994 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -180.0005 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096494 0.950676 -0.001223 2 1 0 -1.096496 -0.476400 -0.822699 3 1 0 -1.096492 -0.474281 0.823923 4 1 0 1.241471 -1.170717 0.001519 5 1 0 1.241478 0.584043 -1.014630 6 1 0 1.241474 0.586673 1.013112 7 5 0 0.936587 0.000000 -0.000001 8 7 0 -0.731133 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646623 0.000000 3 H 1.646624 1.646624 0.000000 4 H 3.156961 2.574394 2.574382 0.000000 5 H 2.574398 2.574393 3.156966 2.027743 0.000000 6 H 2.574387 3.156965 2.574393 2.027743 2.027744 7 B 2.244372 2.244374 2.244371 1.209767 1.209768 8 N 1.018468 1.018469 1.018469 2.293849 2.293856 6 7 8 6 H 0.000000 7 B 1.209768 0.000000 8 N 2.293853 1.667719 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.096490 -0.374146 -0.873960 2 1 0 -1.096493 -0.569798 0.760999 3 1 0 -1.096490 0.943944 0.112959 4 1 0 1.241473 0.460756 1.076237 5 1 0 1.241482 -1.162425 -0.139092 6 1 0 1.241477 0.701672 -0.937143 7 5 0 0.936590 0.000000 0.000000 8 7 0 -0.731130 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936009 17.5067743 17.5067725 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418938 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418938 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418938 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020035 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020035 -0.020034 0.766687 7 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 8 N 0.338533 0.338533 0.338533 -0.027571 -0.027570 -0.027571 7 8 1 H -0.017553 0.338533 2 H -0.017553 0.338533 3 H -0.017553 0.338533 4 H 0.417381 -0.027571 5 H 0.417381 -0.027570 6 H 0.417381 -0.027571 7 B 3.582086 0.182972 8 N 0.182972 6.475574 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116949 6 H -0.116950 7 B 0.035459 8 N -0.591432 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315390 8 N 0.315390 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3850 YYY= 1.4910 ZZZ= -0.5566 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= -1.4910 YYZ= 0.5566 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6767 YYYY= -34.2846 ZZZZ= -34.2846 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7342 YYYZ= 0.0000 ZZZX= 0.2741 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.2741 ZZXY= 0.7342 N-N= 4.044269131980D+01 E-N=-2.729731260940D+02 KE= 8.236809192228D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|WF710|06- Mar-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||BH3NH3 Optimisation||0,1|H,-1.0964942941,0. 9506761357,-0.0012234358|H,-1.0964960027,-0.4763997231,-0.8226992336|H ,-1.0964921075,-0.4742812499,0.823923292|H,1.2414708994,-1.1707174821, 0.0015189133|H,1.2414779293,0.5840427737,-1.0146302128|H,1.2414737848, 0.5866730211,1.0131117307|B,0.9365866061,-0.0000002429,-0.0000005945|N ,-0.7311328152,-0.0000012325,-0.0000004593||Version=EM64W-G09RevD.01|S tate=1-A|HF=-83.2246891|RMSD=3.034e-010|RMSF=1.101e-006|Dipole=-2.1892 739,-0.0000008,0.|Quadrupole=-0.2652185,0.132609,0.1326095,0.0000011,0 .0000008,-0.000002|PG=C01 [X(B1H6N1)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 06 14:30:55 2015.