Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1248. 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 04-Feb-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_631G_OPT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver=9 integral=g rid=ultrafine ---------------------------------------------------------------------- 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; ------------------- SJL_BH3NH3_631G_OPT ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.08854 0.94296 -0.21958 H -1.08854 -0.66165 -0.70684 H -1.08853 -0.28132 0.92642 H 1.25499 -1.14027 0.26556 H 1.255 0.34016 -1.12028 H 1.25499 0.80012 0.85472 N -0.74385 0. 0. B 0.94151 0. 0. Add virtual bond connecting atoms B8 and N7 Dist= 3.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0277 estimate D2E/DX2 ! ! R2 R(2,7) 1.0277 estimate D2E/DX2 ! ! R3 R(3,7) 1.0277 estimate D2E/DX2 ! ! R4 R(4,8) 1.212 estimate D2E/DX2 ! ! R5 R(5,8) 1.212 estimate D2E/DX2 ! ! R6 R(6,8) 1.212 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(1,7,2) 109.3456 estimate D2E/DX2 ! ! A2 A(1,7,3) 109.3456 estimate D2E/DX2 ! ! A3 A(1,7,8) 109.5969 estimate D2E/DX2 ! ! A4 A(2,7,3) 109.3456 estimate D2E/DX2 ! ! A5 A(2,7,8) 109.5965 estimate D2E/DX2 ! ! A6 A(3,7,8) 109.5962 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.5568 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.5569 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.9891 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.5567 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.9897 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.9894 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9983 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0018 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9983 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0015 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9985 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9986 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9983 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9983 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0017 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 -1.088544 0.942964 -0.219578 2 1 0 -1.088538 -0.661645 -0.706842 3 1 0 -1.088533 -0.281322 0.926422 4 1 0 1.254985 -1.140273 0.265559 5 1 0 1.254999 0.340155 -1.120279 6 1 0 1.254990 0.800115 0.854724 7 7 0 -0.743846 0.000001 -0.000001 8 5 0 0.941513 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676960 0.000000 3 H 1.676959 1.676961 0.000000 4 H 3.172911 2.582005 2.581979 0.000000 5 H 2.582021 2.581995 3.172910 2.027859 0.000000 6 H 2.581992 3.172909 2.582004 2.027861 2.027856 7 N 1.027721 1.027722 1.027721 2.316478 2.316486 8 B 2.249117 2.249113 2.249108 1.212028 1.212024 6 7 8 6 H 0.000000 7 N 2.316481 0.000000 8 B 1.212024 1.685359 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 -0.276552 -0.989335 -1.032986 2 1 0 -0.671494 0.637884 -1.124506 3 1 0 0.937408 0.165489 -1.102807 4 1 0 0.334255 1.192852 1.187901 5 1 0 -1.133762 -0.203574 1.272358 6 1 0 0.811779 -0.774872 1.298585 7 7 0 -0.002425 -0.042360 -0.742635 8 5 0 0.003068 0.053615 0.939980 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4184923 17.2282022 17.2281952 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 40.1375716765 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= 8.65D-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) = -83.2241515490 A.U. after 12 cycles NFock= 12 Conv=0.38D-09 -V/T= 2.0112 ********************************************************************** 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 -- -14.41458 -6.67628 -0.94080 -0.54610 -0.54610 Alpha occ. eigenvalues -- -0.49797 -0.34588 -0.26675 -0.26674 Alpha virt. eigenvalues -- 0.02592 0.10393 0.10393 0.18159 0.22016 Alpha virt. eigenvalues -- 0.22016 0.24730 0.45527 0.45527 0.47667 Alpha virt. eigenvalues -- 0.65631 0.65631 0.66521 0.77394 0.79728 Alpha virt. eigenvalues -- 0.79728 0.88829 0.95517 0.95517 0.99809 Alpha virt. eigenvalues -- 1.18456 1.18456 1.43349 1.54804 1.54804 Alpha virt. eigenvalues -- 1.65032 1.76133 1.76133 1.99110 2.08693 Alpha virt. eigenvalues -- 2.15473 2.15473 2.27411 2.27411 2.29052 Alpha virt. eigenvalues -- 2.44023 2.44023 2.45324 2.67342 2.68975 Alpha virt. eigenvalues -- 2.68975 2.89198 2.89198 3.03025 3.15381 Alpha virt. eigenvalues -- 3.21203 3.21203 3.37949 3.37949 3.64044 Alpha virt. eigenvalues -- 4.10500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.415197 -0.020342 -0.020342 0.003146 -0.001277 -0.001277 2 H -0.020342 0.415197 -0.020342 -0.001277 -0.001277 0.003146 3 H -0.020342 -0.020342 0.415196 -0.001277 0.003146 -0.001277 4 H 0.003146 -0.001277 -0.001277 0.764841 -0.020293 -0.020293 5 H -0.001277 -0.001277 0.003146 -0.020293 0.764837 -0.020293 6 H -0.001277 0.003146 -0.001277 -0.020293 -0.020293 0.764839 7 N 0.336983 0.336983 0.336983 -0.026728 -0.026727 -0.026728 8 B -0.017476 -0.017476 -0.017476 0.417155 0.417157 0.417156 7 8 1 H 0.336983 -0.017476 2 H 0.336983 -0.017476 3 H 0.336983 -0.017476 4 H -0.026728 0.417155 5 H -0.026727 0.417157 6 H -0.026728 0.417156 7 N 6.490187 0.180345 8 B 0.180345 3.589658 Mulliken charges: 1 1 H 0.305387 2 H 0.305388 3 H 0.305388 4 H -0.115275 5 H -0.115273 6 H -0.115273 7 N -0.601299 8 B 0.030957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314865 8 B -0.314865 Electronic spatial extent (au): = 119.1582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0180 Y= -0.3139 Z= -5.5032 Tot= 5.5122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5142 YY= -15.5168 ZZ= -16.3198 XY= -0.0002 XZ= -0.0026 YZ= -0.0460 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2694 YY= 0.2668 ZZ= -0.5362 XY= -0.0002 XZ= -0.0026 YZ= -0.0460 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1832 YYY= -2.4860 ZZZ= -18.1078 XYY= -1.2863 XXY= 0.6242 XXZ= -8.2494 XZZ= -0.0094 YZZ= -0.1034 YYZ= -8.0960 XYZ= 0.0695 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3646 YYYY= -34.4664 ZZZZ= -108.6659 XXXY= -0.0498 XXXZ= -0.7762 YYYX= 0.1069 YYYZ= -1.5442 ZZZX= -0.1164 ZZZY= -2.1295 XXYY= -11.5523 XXZZ= -23.6721 YYZZ= -23.8512 XXYZ= -1.2660 YYXZ= 0.6100 ZZXY= -0.0732 N-N= 4.013757167655D+01 E-N=-2.723316734075D+02 KE= 8.229888319491D+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 0.000325778 -0.008954617 0.002084790 2 1 0.000325686 0.006283760 0.006713200 3 1 0.000325514 0.002671763 -0.008797838 4 1 -0.001366089 0.000710732 -0.000165487 5 1 -0.001366477 -0.000211471 0.000696896 6 1 -0.001365981 -0.000497945 -0.000531384 7 7 0.002955328 -0.000000781 -0.000000212 8 5 0.000166241 -0.000001442 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.008954617 RMS 0.003353461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008771858 RMS 0.003301100 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 --- 0.00230 0.05692 0.05692 0.06533 0.06533 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18727 0.23808 0.23808 0.23808 Eigenvalues --- 0.43129 0.43129 0.43129 RFO step: Lambda=-9.74896314D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01235093 RMS(Int)= 0.00018838 Iteration 2 RMS(Cart)= 0.00020959 RMS(Int)= 0.00007243 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94211 -0.00877 0.00000 -0.02029 -0.02029 1.92182 R2 1.94211 -0.00877 0.00000 -0.02029 -0.02029 1.92182 R3 1.94211 -0.00877 0.00000 -0.02029 -0.02029 1.92182 R4 2.29040 -0.00106 0.00000 -0.00443 -0.00443 2.28597 R5 2.29039 -0.00106 0.00000 -0.00442 -0.00442 2.28597 R6 2.29039 -0.00106 0.00000 -0.00442 -0.00442 2.28597 R7 3.18487 -0.00393 0.00000 -0.02089 -0.02089 3.16398 A1 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A2 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A3 1.91283 0.00268 0.00000 0.01667 0.01653 1.92935 A4 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A5 1.91282 0.00268 0.00000 0.01668 0.01653 1.92935 A6 1.91281 0.00268 0.00000 0.01668 0.01653 1.92935 A7 1.98194 0.00127 0.00000 0.00789 0.00782 1.98975 A8 1.98194 0.00127 0.00000 0.00788 0.00781 1.98975 A9 1.83240 -0.00155 0.00000 -0.00964 -0.00970 1.82270 A10 1.98194 0.00127 0.00000 0.00789 0.00782 1.98975 A11 1.83242 -0.00155 0.00000 -0.00965 -0.00971 1.82271 A12 1.83241 -0.00155 0.00000 -0.00965 -0.00970 1.82271 D1 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D2 -1.04723 0.00000 0.00000 0.00004 0.00004 -1.04719 D3 1.04717 0.00000 0.00000 0.00004 0.00004 1.04721 D4 -1.04722 0.00000 0.00000 0.00004 0.00004 -1.04719 D5 1.04717 0.00000 0.00000 0.00004 0.00004 1.04721 D6 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 D7 1.04717 0.00000 0.00000 0.00004 0.00004 1.04721 D8 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D9 -1.04723 0.00000 0.00000 0.00004 0.00004 -1.04719 Item Value Threshold Converged? Maximum Force 0.008772 0.000015 NO RMS Force 0.003301 0.000010 NO Maximum Displacement 0.029244 0.000060 NO RMS Displacement 0.012444 0.000040 NO Predicted change in Energy=-4.893235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.086147 0.927489 -0.215998 2 1 0 -1.086145 -0.650805 -0.695230 3 1 0 -1.086141 -0.276686 0.911228 4 1 0 1.246558 -1.140977 0.265705 5 1 0 1.246564 0.340381 -1.120964 6 1 0 1.246559 0.800593 0.855264 7 7 0 -0.729264 0.000000 -0.000001 8 5 0 0.945041 -0.000001 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.649446 0.000000 3 H 1.649447 1.649447 0.000000 4 H 3.154695 2.570052 2.570055 0.000000 5 H 2.570058 2.570064 3.154693 2.029107 0.000000 6 H 2.570063 3.154694 2.570049 2.029106 2.029106 7 N 1.016984 1.016983 1.016984 2.297020 2.297022 8 B 2.243350 2.243348 2.243344 1.209685 1.209685 6 7 8 6 H 0.000000 7 N 2.297020 0.000000 8 B 1.209685 1.674305 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 1.091793 -0.829357 0.468035 2 1 0 1.091790 0.009350 -0.952262 3 1 0 1.091785 0.820011 0.484228 4 1 0 -1.240914 1.020249 -0.575774 5 1 0 -1.240917 -1.008760 -0.595674 6 1 0 -1.240915 -0.011489 1.171449 7 7 0 0.734909 0.000000 0.000000 8 5 0 -0.939396 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3341564 17.4415187 17.4415174 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 40.4105920886 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= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_631G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.657837 0.256166 0.644278 -0.294169 Ang= 97.73 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -83.2246591844 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 -0.001055185 0.000498245 -0.000115948 2 1 -0.001054752 -0.000349879 -0.000373798 3 1 -0.001055310 -0.000148489 0.000489295 4 1 0.000148547 0.000060532 -0.000013948 5 1 0.000148463 -0.000017961 0.000059435 6 1 0.000147802 -0.000042918 -0.000045816 7 7 0.003988460 -0.000000075 0.000000353 8 5 -0.001268026 0.000000545 0.000000427 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988460 RMS 0.000951276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849474 RMS 0.000484414 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 Update second derivatives using D2CorX and points 1 2 DE= -5.08D-04 DEPred=-4.89D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8667D-01 Trust test= 1.04D+00 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05517 0.06631 0.06631 Eigenvalues --- 0.13542 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16381 0.18435 0.23808 0.23808 0.23814 Eigenvalues --- 0.43129 0.43129 0.49100 RFO step: Lambda=-3.28129231D-05 EMin= 2.30000008D-03 Quartic linear search produced a step of 0.03249. Iteration 1 RMS(Cart)= 0.00218793 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92182 0.00085 -0.00066 0.00203 0.00137 1.92319 R2 1.92182 0.00085 -0.00066 0.00203 0.00137 1.92319 R3 1.92182 0.00085 -0.00066 0.00202 0.00137 1.92319 R4 2.28597 -0.00002 -0.00014 -0.00010 -0.00024 2.28573 R5 2.28597 -0.00002 -0.00014 -0.00010 -0.00024 2.28573 R6 2.28597 -0.00002 -0.00014 -0.00010 -0.00025 2.28573 R7 3.16398 -0.00082 -0.00068 -0.00453 -0.00521 3.15877 A1 1.89155 -0.00078 -0.00055 -0.00500 -0.00556 1.88599 A2 1.89155 -0.00078 -0.00055 -0.00500 -0.00557 1.88598 A3 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 A4 1.89155 -0.00078 -0.00055 -0.00500 -0.00556 1.88599 A5 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 A6 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 A7 1.98975 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A8 1.98975 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A9 1.82270 0.00022 -0.00032 0.00145 0.00113 1.82384 A10 1.98975 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A11 1.82271 0.00022 -0.00032 0.00145 0.00113 1.82384 A12 1.82271 0.00022 -0.00032 0.00145 0.00113 1.82383 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D3 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D4 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D5 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D7 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000849 0.000015 NO RMS Force 0.000484 0.000010 NO Maximum Displacement 0.005464 0.000060 NO RMS Displacement 0.002188 0.000040 NO Predicted change in Energy=-1.702504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.088582 0.926283 -0.215712 2 1 0 -1.088579 -0.649955 -0.694328 3 1 0 -1.088578 -0.276328 0.910041 4 1 0 1.247986 -1.140522 0.265603 5 1 0 1.247990 0.340243 -1.120519 6 1 0 1.247983 0.800275 0.854920 7 7 0 -0.726372 0.000000 0.000000 8 5 0 0.945177 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647300 0.000000 3 H 1.647299 1.647300 0.000000 4 H 3.156406 2.573259 2.573260 0.000000 5 H 2.573264 2.573263 3.156404 2.028299 0.000000 6 H 2.573260 3.156400 2.573253 2.028297 2.028297 7 N 1.017706 1.017706 1.017706 2.295523 2.295525 8 B 2.245152 2.245149 2.245149 1.209556 1.209556 6 7 8 6 H 0.000000 7 N 2.295519 0.000000 8 B 1.209554 1.671549 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 1.095222 -0.710001 0.632794 2 1 0 1.095217 -0.193014 -0.931278 3 1 0 1.095217 0.903017 0.298483 4 1 0 -1.241349 0.874215 -0.779153 5 1 0 -1.241351 -1.111874 -0.367513 6 1 0 -1.241343 0.237661 1.146669 7 7 0 0.733011 0.000000 0.000000 8 5 0 -0.938538 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4454111 17.4634040 17.4634022 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 40.4218430587 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= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_631G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994271 0.106884 -0.000001 0.000000 Ang= 12.27 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) = -83.2246830341 A.U. after 8 cycles NFock= 8 Conv=0.20D-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 -0.000428173 0.000346703 -0.000080991 2 1 -0.000428539 -0.000243626 -0.000260216 3 1 -0.000428320 -0.000103791 0.000340649 4 1 0.000100070 -0.000026926 0.000006086 5 1 0.000100176 0.000008028 -0.000026363 6 1 0.000100568 0.000019604 0.000020879 7 7 0.001832150 0.000000261 0.000000375 8 5 -0.000847932 -0.000000253 -0.000000418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832150 RMS 0.000458228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547118 RMS 0.000230454 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= -2.38D-05 DEPred=-1.70D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.0454D-01 4.4213D-02 Trust test= 1.40D+00 RLast= 1.47D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05460 0.06620 0.06620 Eigenvalues --- 0.08811 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16258 0.18610 0.23808 0.23808 0.23935 Eigenvalues --- 0.43129 0.43129 0.45870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.84152082D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69288 -0.69288 Iteration 1 RMS(Cart)= 0.00121649 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000345 RMS(Int)= 0.00000692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92319 0.00049 0.00095 0.00052 0.00146 1.92465 R2 1.92319 0.00049 0.00095 0.00052 0.00147 1.92465 R3 1.92319 0.00049 0.00095 0.00052 0.00146 1.92465 R4 2.28573 0.00005 -0.00017 0.00041 0.00024 2.28597 R5 2.28573 0.00005 -0.00017 0.00041 0.00024 2.28597 R6 2.28573 0.00005 -0.00017 0.00042 0.00025 2.28598 R7 3.15877 -0.00055 -0.00361 -0.00206 -0.00567 3.15310 A1 1.88599 -0.00026 -0.00385 0.00041 -0.00346 1.88253 A2 1.88598 -0.00026 -0.00386 0.00042 -0.00346 1.88253 A3 1.93468 0.00025 0.00369 -0.00039 0.00328 1.93797 A4 1.88599 -0.00026 -0.00385 0.00041 -0.00346 1.88253 A5 1.93468 0.00025 0.00369 -0.00039 0.00329 1.93797 A6 1.93468 0.00025 0.00369 -0.00039 0.00329 1.93796 A7 1.98886 -0.00010 -0.00062 -0.00029 -0.00092 1.98794 A8 1.98886 -0.00010 -0.00062 -0.00029 -0.00091 1.98794 A9 1.82384 0.00013 0.00078 0.00036 0.00114 1.82498 A10 1.98886 -0.00010 -0.00062 -0.00029 -0.00092 1.98794 A11 1.82384 0.00013 0.00078 0.00037 0.00115 1.82499 A12 1.82383 0.00013 0.00078 0.00037 0.00115 1.82499 D1 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D2 -1.04719 0.00000 0.00000 0.00001 0.00000 -1.04719 D3 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D4 -1.04719 0.00000 -0.00001 0.00001 0.00001 -1.04719 D5 1.04720 0.00000 0.00000 0.00001 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14158 D7 1.04720 0.00000 0.00000 0.00001 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04719 0.00000 0.00000 0.00001 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000547 0.000015 NO RMS Force 0.000230 0.000010 NO Maximum Displacement 0.004269 0.000060 NO RMS Displacement 0.001216 0.000040 NO Predicted change in Energy=-5.587963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089724 0.925821 -0.215609 2 1 0 -1.089722 -0.649634 -0.693982 3 1 0 -1.089722 -0.276191 0.909589 4 1 0 1.248620 -1.140305 0.265549 5 1 0 1.248625 0.340179 -1.120305 6 1 0 1.248625 0.800125 0.854761 7 7 0 -0.724113 0.000000 0.000000 8 5 0 0.944437 0.000000 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646481 0.000000 3 H 1.646483 1.646481 0.000000 4 H 3.157252 2.574742 2.574747 0.000000 5 H 2.574748 2.574752 3.157254 2.027912 0.000000 6 H 2.574756 3.157257 2.574749 2.027915 2.027914 7 N 1.018481 1.018482 1.018481 2.294011 2.294015 8 B 2.245315 2.245314 2.245314 1.209686 1.209685 6 7 8 6 H 0.000000 7 N 2.294017 0.000000 8 B 1.209688 1.668550 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 1.096951 -0.637296 -0.705328 2 1 0 1.096950 0.929480 -0.199251 3 1 0 1.096949 -0.292183 0.904579 4 1 0 -1.241392 0.784943 0.868721 5 1 0 -1.241397 0.359866 -1.114139 6 1 0 -1.241399 -1.144807 0.245419 7 7 0 0.731341 -0.000001 0.000000 8 5 0 -0.937209 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4911927 17.4949154 17.4949115 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 40.4354463903 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: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_631G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709510 -0.704695 0.000000 0.000001 Ang= -89.61 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) = -83.2246888402 A.U. after 8 cycles NFock= 8 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 0.000033813 0.000007357 -0.000001608 2 1 0.000034167 -0.000005030 -0.000005469 3 1 0.000033866 -0.000002174 0.000007172 4 1 0.000042562 -0.000013962 0.000003279 5 1 0.000042450 0.000004342 -0.000013713 6 1 0.000042033 0.000009419 0.000010080 7 7 0.000035600 -0.000000081 -0.000000055 8 5 -0.000264491 0.000000129 0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264491 RMS 0.000058034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137446 RMS 0.000037970 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= -5.81D-06 DEPred=-5.59D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 5.0454D-01 3.1963D-02 Trust test= 1.04D+00 RLast= 1.07D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05425 0.06608 0.06608 Eigenvalues --- 0.08456 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16244 0.18686 0.23808 0.23808 0.23848 Eigenvalues --- 0.43129 0.43129 0.44733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.75196546D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31179 -0.52333 0.21153 Iteration 1 RMS(Cart)= 0.00022401 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92465 -0.00001 0.00017 -0.00016 0.00001 1.92466 R2 1.92465 -0.00001 0.00017 -0.00016 0.00001 1.92466 R3 1.92465 -0.00001 0.00017 -0.00016 0.00001 1.92466 R4 2.28597 0.00002 0.00013 0.00000 0.00013 2.28610 R5 2.28597 0.00002 0.00013 0.00000 0.00013 2.28610 R6 2.28598 0.00002 0.00013 -0.00001 0.00012 2.28610 R7 3.15310 -0.00014 -0.00067 -0.00043 -0.00109 3.15201 A1 1.88253 0.00003 0.00010 0.00003 0.00014 1.88266 A2 1.88253 0.00003 0.00010 0.00003 0.00014 1.88266 A3 1.93797 -0.00003 -0.00010 -0.00003 -0.00013 1.93784 A4 1.88253 0.00003 0.00010 0.00004 0.00014 1.88266 A5 1.93797 -0.00003 -0.00010 -0.00003 -0.00013 1.93783 A6 1.93796 -0.00003 -0.00010 -0.00003 -0.00013 1.93784 A7 1.98794 -0.00004 -0.00010 -0.00026 -0.00036 1.98758 A8 1.98794 -0.00004 -0.00009 -0.00026 -0.00036 1.98758 A9 1.82498 0.00005 0.00012 0.00033 0.00045 1.82543 A10 1.98794 -0.00004 -0.00010 -0.00026 -0.00036 1.98758 A11 1.82499 0.00005 0.00012 0.00033 0.00045 1.82543 A12 1.82499 0.00005 0.00012 0.00032 0.00045 1.82543 D1 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D2 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 D3 1.04721 0.00000 0.00000 -0.00001 0.00000 1.04720 D4 -1.04719 0.00000 0.00000 -0.00001 0.00000 -1.04719 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 -0.00001 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000137 0.000015 NO RMS Force 0.000038 0.000010 NO Maximum Displacement 0.001018 0.000060 NO RMS Displacement 0.000224 0.000040 NO Predicted change in Energy=-1.129353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089561 0.925871 -0.215618 2 1 0 -1.089559 -0.649666 -0.694019 3 1 0 -1.089560 -0.276206 0.909637 4 1 0 1.248626 -1.140236 0.265534 5 1 0 1.248629 0.340158 -1.120238 6 1 0 1.248626 0.800076 0.854707 7 7 0 -0.724073 0.000000 0.000001 8 5 0 0.943898 -0.000001 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646568 0.000000 3 H 1.646569 1.646568 0.000000 4 H 3.157123 2.574589 2.574593 0.000000 5 H 2.574594 2.574595 3.157123 2.027789 0.000000 6 H 2.574595 3.157121 2.574590 2.027791 2.027789 7 N 1.018484 1.018484 1.018484 2.293946 2.293947 8 B 2.244702 2.244699 2.244700 1.209754 1.209753 6 7 8 6 H 0.000000 7 N 2.293945 0.000000 8 B 1.209754 1.667971 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 1.096683 -0.883995 -0.349687 2 1 0 1.096679 0.744835 -0.590720 3 1 0 1.096681 0.139162 0.940405 4 1 0 -1.241505 1.088665 0.430642 5 1 0 -1.241508 -0.171386 -1.158132 6 1 0 -1.241504 -0.917280 0.727491 7 7 0 0.731194 0.000000 0.000000 8 5 0 -0.936777 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935323 17.5027546 17.5027526 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 40.4401077287 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: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_631G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973742 0.227656 0.000000 -0.000001 Ang= 26.32 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) = -83.2246890311 A.U. after 7 cycles NFock= 7 Conv=0.45D-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 0.000017467 -0.000002532 0.000000403 2 1 0.000017383 0.000001804 0.000001946 3 1 0.000017686 0.000000833 -0.000002300 4 1 0.000007014 -0.000001187 0.000000540 5 1 0.000006764 0.000000568 -0.000001512 6 1 0.000007170 0.000000927 0.000001168 7 7 -0.000002479 -0.000000110 -0.000000042 8 5 -0.000071005 -0.000000303 -0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071005 RMS 0.000015995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050057 RMS 0.000012540 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= -1.91D-07 DEPred=-1.13D-07 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.53D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06604 Eigenvalues --- 0.08194 0.10510 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17500 0.23808 0.23808 0.23834 Eigenvalues --- 0.43129 0.43129 0.45427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.34073087D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38191 -0.36245 -0.04469 0.02523 Iteration 1 RMS(Cart)= 0.00013513 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92466 -0.00001 0.00000 -0.00002 -0.00002 1.92463 R2 1.92466 -0.00001 0.00000 -0.00002 -0.00002 1.92463 R3 1.92466 -0.00001 0.00000 -0.00002 -0.00002 1.92463 R4 2.28610 0.00000 0.00006 -0.00003 0.00003 2.28613 R5 2.28610 0.00000 0.00006 -0.00003 0.00003 2.28613 R6 2.28610 0.00000 0.00006 -0.00003 0.00003 2.28613 R7 3.15201 -0.00005 -0.00040 -0.00010 -0.00050 3.15151 A1 1.88266 0.00001 0.00013 0.00000 0.00012 1.88279 A2 1.88266 0.00001 0.00012 0.00000 0.00013 1.88279 A3 1.93784 -0.00001 -0.00012 0.00000 -0.00012 1.93772 A4 1.88266 0.00001 0.00013 0.00000 0.00013 1.88279 A5 1.93783 -0.00001 -0.00012 0.00000 -0.00012 1.93772 A6 1.93784 -0.00001 -0.00012 0.00000 -0.00012 1.93772 A7 1.98758 -0.00001 -0.00013 0.00003 -0.00010 1.98748 A8 1.98758 -0.00001 -0.00013 0.00002 -0.00011 1.98747 A9 1.82543 0.00001 0.00017 -0.00003 0.00013 1.82557 A10 1.98758 -0.00001 -0.00013 0.00003 -0.00011 1.98748 A11 1.82543 0.00001 0.00017 -0.00003 0.00013 1.82557 A12 1.82543 0.00001 0.00016 -0.00003 0.00013 1.82557 D1 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D2 -1.04719 0.00000 0.00000 0.00002 0.00002 -1.04717 D3 1.04720 0.00000 0.00000 0.00002 0.00002 1.04723 D4 -1.04719 0.00000 0.00000 0.00002 0.00002 -1.04717 D5 1.04720 0.00000 0.00000 0.00002 0.00002 1.04722 D6 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D7 1.04720 0.00000 0.00000 0.00002 0.00002 1.04722 D8 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D9 -1.04719 0.00000 0.00000 0.00002 0.00002 -1.04717 Item Value Threshold Converged? Maximum Force 0.000050 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000446 0.000060 NO RMS Displacement 0.000135 0.000040 NO Predicted change in Energy=-2.114090D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089416 0.925899 -0.215638 2 1 0 -1.089414 -0.649696 -0.694035 3 1 0 -1.089414 -0.276203 0.909671 4 1 0 1.248551 -1.140213 0.265521 5 1 0 1.248551 0.340161 -1.120211 6 1 0 1.248550 0.800050 0.854696 7 7 0 -0.724044 0.000000 0.000000 8 5 0 0.943662 -0.000001 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646624 1.646623 0.000000 4 H 3.156964 2.574380 2.574397 0.000000 5 H 2.574380 2.574398 3.156962 2.027748 0.000000 6 H 2.574401 3.156962 2.574378 2.027745 2.027747 7 N 1.018472 1.018472 1.018471 2.293844 2.293843 8 B 2.244370 2.244368 2.244367 1.209769 1.209770 6 7 8 6 H 0.000000 7 N 2.293843 0.000000 8 B 1.209770 1.667706 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 1.096495 -0.625717 0.715727 2 1 0 1.096493 -0.306981 -0.899751 3 1 0 1.096491 0.932698 0.184022 4 1 0 -1.241473 0.770522 -0.881408 5 1 0 -1.241472 -1.148585 -0.226586 6 1 0 -1.241472 0.378062 1.107995 7 7 0 0.731123 0.000000 0.000000 8 5 0 -0.936584 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934845 17.5069530 17.5069463 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 40.4427645417 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: "\\icnas3.cc.ic.ac.uk\sjl212\Desktop\3rdyearlab\SJL_BH3NH3_631G_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.817034 0.576589 0.000000 0.000000 Ang= 70.42 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) = -83.2246890468 A.U. after 7 cycles NFock= 7 Conv=0.22D-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 0.000000526 -0.000001197 0.000000714 2 1 0.000000510 0.000000831 0.000001212 3 1 0.000000304 0.000000262 -0.000000914 4 1 0.000000546 -0.000000064 0.000000034 5 1 0.000000605 -0.000000136 -0.000000169 6 1 0.000000730 0.000000037 -0.000000219 7 7 -0.000001842 -0.000000241 -0.000000902 8 5 -0.000001381 0.000000509 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001842 RMS 0.000000748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001529 RMS 0.000000584 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= -1.57D-08 DEPred=-2.11D-08 R= 7.42D-01 Trust test= 7.42D-01 RLast= 6.59D-04 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06603 Eigenvalues --- 0.07961 0.10237 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.17595 0.23808 0.23808 0.23830 Eigenvalues --- 0.43129 0.43129 0.44000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.98195345D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.96326 0.06701 -0.03588 0.00886 -0.00325 Iteration 1 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 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 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A6 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A7 1.98748 0.00000 0.00000 0.00000 -0.00001 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00001 0.00000 0.00000 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00001 0.00000 0.00001 1.82557 A12 1.82557 0.00000 0.00001 0.00000 0.00001 1.82557 D1 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D2 -1.04717 0.00000 0.00000 -0.00003 -0.00003 -1.04720 D3 1.04723 0.00000 0.00000 -0.00003 -0.00003 1.04720 D4 -1.04717 0.00000 0.00000 -0.00002 -0.00002 -1.04720 D5 1.04722 0.00000 0.00000 -0.00002 -0.00003 1.04720 D6 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D7 1.04722 0.00000 0.00000 -0.00002 -0.00002 1.04720 D8 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D9 -1.04717 0.00000 0.00000 -0.00002 -0.00002 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000030 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-2.866573D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8757 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8759 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0232 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8758 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.023 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.023 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8742 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8739 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5973 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.874 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5972 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5972 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0015 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9984 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0016 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9986 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0015 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9985 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0013 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0015 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089416 0.925899 -0.215638 2 1 0 -1.089414 -0.649696 -0.694035 3 1 0 -1.089414 -0.276203 0.909671 4 1 0 1.248551 -1.140213 0.265521 5 1 0 1.248551 0.340161 -1.120211 6 1 0 1.248550 0.800050 0.854696 7 7 0 -0.724044 0.000000 0.000000 8 5 0 0.943662 -0.000001 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646624 1.646623 0.000000 4 H 3.156964 2.574380 2.574397 0.000000 5 H 2.574380 2.574398 3.156962 2.027748 0.000000 6 H 2.574401 3.156962 2.574378 2.027745 2.027747 7 N 1.018472 1.018472 1.018471 2.293844 2.293843 8 B 2.244370 2.244368 2.244367 1.209769 1.209770 6 7 8 6 H 0.000000 7 N 2.293843 0.000000 8 B 1.209770 1.667706 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 1.096495 -0.625717 0.715727 2 1 0 1.096493 -0.306981 -0.899751 3 1 0 1.096491 0.932698 0.184022 4 1 0 -1.241473 0.770522 -0.881408 5 1 0 -1.241472 -1.148585 -0.226586 6 1 0 -1.241472 0.378062 1.107995 7 7 0 0.731123 0.000000 0.000000 8 5 0 -0.936584 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934845 17.5069530 17.5069463 ********************************************************************** 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 0.10584 0.10584 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 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 3.16378 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 0.418941 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418941 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418941 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766688 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766688 7 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017554 2 H 0.338532 -0.017554 3 H 0.338532 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475570 0.182975 8 B 0.182975 3.582085 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302274 4 H -0.116950 5 H -0.116951 6 H -0.116951 7 N -0.591427 8 B 0.035458 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315393 8 B -0.315393 Electronic spatial extent (au): = 117.9160 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= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3851 YYY= 1.3274 ZZZ= -0.8780 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= -1.3274 YYZ= 0.8780 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6758 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.6536 YYYZ= 0.0000 ZZZX= -0.4324 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.4324 ZZXY= -0.6536 N-N= 4.044276454174D+01 E-N=-2.729732620214D+02 KE= 8.236808425285D+01 1|1| IMPERIAL COLLEGE-CHWS-133|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SJL212|04 -Feb-2015|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity scf=conver =9 integral=grid=ultrafine||SJL_BH3NH3_631G_OPT||0,1|H,-1.0894156911,0 .9258987489,-0.2156380594|H,-1.0894142356,-0.6496962055,-0.694034513|H ,-1.0894137781,-0.276203184,0.9096710191|H,1.2485505409,-1.1402134624, 0.2655211468|H,1.2485510817,0.3401607504,-1.1202113341|H,1.24855049,0. 8000503849,0.8546956845|N,-0.7240443176,0.0000001651,0.0000002065|B,0. 9436619098,-0.0000011965,0.0000008483||Version=EM64W-G09RevD.01|State= 1-A|HF=-83.224689|RMSD=2.205e-010|RMSF=7.480e-007|Dipole=-2.1892895,-0 .0000002,-0.0000018|Quadrupole=-0.2651892,0.1325922,0.1325969,-0.00000 36,0.0000029,-0.0000037|PG=C01 [X(B1H6N1)]||@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 1 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 04 16:10:53 2015.