Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7376. 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 08-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\NH3BH3\NH3BH3_opt_631g_dp.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 optimisation ------------------- 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 B 0.94151 0. 0. N -0.74385 0. 0. Add virtual bond connecting atoms N8 and B7 Dist= 3.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0277 estimate D2E/DX2 ! ! R2 R(2,8) 1.0277 estimate D2E/DX2 ! ! R3 R(3,8) 1.0277 estimate D2E/DX2 ! ! R4 R(4,7) 1.212 estimate D2E/DX2 ! ! R5 R(5,7) 1.212 estimate D2E/DX2 ! ! R6 R(6,7) 1.212 estimate D2E/DX2 ! ! R7 R(7,8) 1.6854 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.5568 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.5569 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.9891 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.5567 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.9897 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.9894 estimate D2E/DX2 ! ! A7 A(1,8,2) 109.3456 estimate D2E/DX2 ! ! A8 A(1,8,3) 109.3456 estimate D2E/DX2 ! ! A9 A(1,8,7) 109.5969 estimate D2E/DX2 ! ! A10 A(2,8,3) 109.3456 estimate D2E/DX2 ! ! A11 A(2,8,7) 109.5965 estimate D2E/DX2 ! ! A12 A(3,8,7) 109.5962 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9983 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0015 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9983 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0018 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.9985 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 179.9983 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.9983 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9986 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -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 5 0 0.941513 0.000001 0.000000 8 7 0 -0.743846 0.000001 -0.000001 --------------------------------------------------------------------- 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 B 2.249117 2.249113 2.249108 1.212028 1.212024 8 N 1.027721 1.027722 1.027721 2.316478 2.316486 6 7 8 6 H 0.000000 7 B 1.212024 0.000000 8 N 2.316481 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 5 0 0.003068 0.053615 0.939980 8 7 0 -0.002425 -0.042360 -0.742635 --------------------------------------------------------------------- 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=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241515489 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -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 B -0.017476 -0.017476 -0.017476 0.417155 0.417157 0.417156 8 N 0.336983 0.336983 0.336983 -0.026728 -0.026727 -0.026728 7 8 1 H -0.017476 0.336983 2 H -0.017476 0.336983 3 H -0.017476 0.336983 4 H 0.417155 -0.026728 5 H 0.417157 -0.026727 6 H 0.417156 -0.026728 7 B 3.589658 0.180345 8 N 0.180345 6.490188 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 B 0.030957 8 N -0.601299 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314865 8 N 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=-2.723316735695D+02 KE= 8.229888324058D+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 0.000325777 -0.008954615 0.002084790 2 1 0.000325685 0.006283757 0.006713198 3 1 0.000325513 0.002671762 -0.008797834 4 1 -0.001366089 0.000710732 -0.000165487 5 1 -0.001366478 -0.000211471 0.000696897 6 1 -0.001365981 -0.000497945 -0.000531385 7 5 0.000166246 -0.000001441 0.000000034 8 7 0.002955327 -0.000000780 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.008954615 RMS 0.003353460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008771854 RMS 0.003301099 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=-9.74895793D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01235092 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 1.98194 0.00127 0.00000 0.00789 0.00782 1.98975 A2 1.98194 0.00127 0.00000 0.00788 0.00781 1.98975 A3 1.83240 -0.00155 0.00000 -0.00964 -0.00970 1.82270 A4 1.98194 0.00127 0.00000 0.00789 0.00782 1.98975 A5 1.83242 -0.00155 0.00000 -0.00965 -0.00971 1.82271 A6 1.83241 -0.00155 0.00000 -0.00965 -0.00970 1.82271 A7 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A8 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A9 1.91283 0.00268 0.00000 0.01667 0.01653 1.92935 A10 1.90844 -0.00270 0.00000 -0.01675 -0.01689 1.89155 A11 1.91282 0.00268 0.00000 0.01668 0.01653 1.92935 A12 1.91281 0.00268 0.00000 0.01668 0.01653 1.92935 D1 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D2 -1.04722 0.00000 0.00000 0.00004 0.00004 -1.04719 D3 1.04717 0.00000 0.00000 0.00004 0.00004 1.04721 D4 -1.04723 0.00000 0.00000 0.00004 0.00004 -1.04719 D5 1.04717 0.00000 0.00000 0.00004 0.00004 1.04721 D6 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D7 1.04717 0.00000 0.00000 0.00004 0.00004 1.04721 D8 3.14157 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 0.000450 NO RMS Force 0.003301 0.000300 NO Maximum Displacement 0.029244 0.001800 NO RMS Displacement 0.012444 0.001200 NO Predicted change in Energy=-4.893233D-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 5 0 0.945041 -0.000001 0.000001 8 7 0 -0.729264 0.000000 -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 B 2.243350 2.243348 2.243344 1.209685 1.209685 8 N 1.016984 1.016983 1.016984 2.297020 2.297022 6 7 8 6 H 0.000000 7 B 1.209685 0.000000 8 N 2.297020 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 -0.829179 0.468350 2 1 0 1.091790 0.008988 -0.952266 3 1 0 1.091785 0.820195 0.483916 4 1 0 -1.240914 1.020031 -0.576162 5 1 0 -1.240917 -1.008986 -0.595290 6 1 0 -1.240915 -0.011044 1.171453 7 5 0 -0.939396 0.000000 0.000000 8 7 0 0.734909 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3341563 17.4415186 17.4415172 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 40.4105919511 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: "\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\NH3BH3\NH3BH3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.657788 0.256291 0.644222 -0.294291 Ang= 97.74 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246591842 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -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 -0.001055181 0.000498240 -0.000115945 2 1 -0.001054749 -0.000349876 -0.000373793 3 1 -0.001055310 -0.000148488 0.000489288 4 1 0.000148547 0.000060533 -0.000013948 5 1 0.000148464 -0.000017960 0.000059432 6 1 0.000147802 -0.000042917 -0.000045817 7 5 -0.001268028 0.000000542 0.000000430 8 7 0.003988454 -0.000000075 0.000000352 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988454 RMS 0.000951274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849467 RMS 0.000484413 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=-3.28128473D-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 1.98975 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A2 1.98975 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A3 1.82270 0.00022 -0.00032 0.00145 0.00113 1.82384 A4 1.98975 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A5 1.82271 0.00022 -0.00032 0.00145 0.00113 1.82384 A6 1.82271 0.00022 -0.00032 0.00145 0.00113 1.82383 A7 1.89155 -0.00078 -0.00055 -0.00500 -0.00556 1.88599 A8 1.89155 -0.00078 -0.00055 -0.00500 -0.00557 1.88598 A9 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 A10 1.89155 -0.00078 -0.00055 -0.00500 -0.00556 1.88599 A11 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 A12 1.92935 0.00075 0.00054 0.00481 0.00533 1.93468 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 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.005464 0.001800 NO RMS Displacement 0.002188 0.001200 NO Predicted change in Energy=-1.702502D-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 5 0 0.945177 -0.000001 0.000000 8 7 0 -0.726372 0.000000 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 B 2.245152 2.245149 2.245149 1.209556 1.209556 8 N 1.017706 1.017706 1.017706 2.295523 2.295525 6 7 8 6 H 0.000000 7 B 1.209554 0.000000 8 N 2.295519 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 -0.713979 0.628302 2 1 0 1.095217 -0.187136 -0.932478 3 1 0 1.095217 0.901117 0.304173 4 1 0 -1.241349 0.879113 -0.773623 5 1 0 -1.241351 -1.109534 -0.374520 6 1 0 -1.241343 0.230423 1.148145 7 5 0 -0.938538 0.000000 0.000000 8 7 0 0.733011 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4454113 17.4634038 17.4634021 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 40.4218429997 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: "\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\NH3BH3\NH3BH3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994623 0.103559 -0.000001 0.000000 Ang= 11.89 deg. Keep R1 ints in memory in canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246830312 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -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 -0.000428180 0.000346743 -0.000080986 2 1 -0.000428514 -0.000243661 -0.000260228 3 1 -0.000428322 -0.000103764 0.000340691 4 1 0.000100046 -0.000026898 0.000006080 5 1 0.000100144 0.000007994 -0.000026331 6 1 0.000100531 0.000019561 0.000020854 7 5 -0.000847782 -0.000000193 -0.000000417 8 7 0.001832078 0.000000218 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832078 RMS 0.000458206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547061 RMS 0.000230448 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 --- 0.08812 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=-3.84106877D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69281 -0.69281 Iteration 1 RMS(Cart)= 0.00121631 RMS(Int)= 0.00000760 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 1.98886 -0.00010 -0.00062 -0.00029 -0.00092 1.98794 A2 1.98886 -0.00010 -0.00062 -0.00029 -0.00091 1.98794 A3 1.82384 0.00013 0.00078 0.00036 0.00114 1.82498 A4 1.98886 -0.00010 -0.00062 -0.00029 -0.00091 1.98794 A5 1.82384 0.00013 0.00078 0.00037 0.00115 1.82498 A6 1.82383 0.00013 0.00078 0.00037 0.00115 1.82499 A7 1.88599 -0.00026 -0.00385 0.00041 -0.00346 1.88253 A8 1.88598 -0.00026 -0.00386 0.00041 -0.00346 1.88253 A9 1.93468 0.00025 0.00369 -0.00039 0.00328 1.93797 A10 1.88599 -0.00026 -0.00385 0.00041 -0.00346 1.88253 A11 1.93468 0.00025 0.00369 -0.00039 0.00329 1.93796 A12 1.93468 0.00025 0.00369 -0.00039 0.00329 1.93796 D1 -3.14159 0.00000 0.00000 0.00002 0.00001 -3.14158 D2 -1.04719 0.00000 -0.00001 0.00001 0.00001 -1.04719 D3 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D4 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04719 D5 1.04720 0.00000 0.00000 0.00001 0.00000 1.04721 D6 -3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D7 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D8 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D9 -1.04719 0.00000 0.00000 0.00001 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.004268 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-5.586972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089724 0.925821 -0.215610 2 1 0 -1.089721 -0.649635 -0.693981 3 1 0 -1.089722 -0.276189 0.909590 4 1 0 1.248619 -1.140305 0.265548 5 1 0 1.248625 0.340180 -1.120305 6 1 0 1.248625 0.800124 0.854762 7 5 0 0.944437 0.000000 0.000001 8 7 0 -0.724113 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646482 0.000000 3 H 1.646483 1.646482 0.000000 4 H 3.157252 2.574741 2.574748 0.000000 5 H 2.574747 2.574753 3.157254 2.027911 0.000000 6 H 2.574756 3.157257 2.574747 2.027915 2.027914 7 B 2.245315 2.245314 2.245314 1.209686 1.209685 8 N 1.018481 1.018482 1.018481 2.294011 2.294015 6 7 8 6 H 0.000000 7 B 1.209688 0.000000 8 N 2.294017 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 1.096950 0.588843 0.746256 2 1 0 1.096950 -0.940698 0.136825 3 1 0 1.096949 0.351854 -0.883082 4 1 0 -1.241391 -0.725268 -0.919129 5 1 0 -1.241397 -0.433358 1.087662 6 1 0 -1.241399 1.158623 -0.168535 7 5 0 -0.937209 0.000000 0.000000 8 7 0 0.731341 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4911864 17.4949113 17.4949068 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 40.4354437723 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: "\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\NH3BH3\NH3BH3_opt_631g_dp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.725806 0.687899 0.000001 0.000000 Ang= 86.93 deg. Keep R1 ints in memory in canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246888393 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -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 0.000033719 0.000007792 -0.000001616 2 1 0.000034399 -0.000005014 -0.000005320 3 1 0.000033794 -0.000001787 0.000007455 4 1 0.000042438 -0.000013856 0.000003343 5 1 0.000042160 0.000004049 -0.000013664 6 1 0.000041775 0.000009134 0.000009942 7 5 -0.000263419 0.000000680 0.000000371 8 7 0.000035134 -0.000000999 -0.000000512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263419 RMS 0.000057798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137047 RMS 0.000037856 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 3.1959D-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 --- 0.08462 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16243 0.18686 0.23808 0.23808 0.23848 Eigenvalues --- 0.43129 0.43129 0.44727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-9.69013924D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31159 -0.52338 0.21180 Iteration 1 RMS(Cart)= 0.00022388 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 0.00000 0.00017 -0.00016 0.00001 1.92466 R2 1.92465 -0.00001 0.00017 -0.00016 0.00000 1.92466 R3 1.92465 0.00000 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 -0.00066 -0.00043 -0.00109 3.15201 A1 1.98794 -0.00004 -0.00010 -0.00026 -0.00036 1.98758 A2 1.98794 -0.00004 -0.00009 -0.00026 -0.00036 1.98759 A3 1.82498 0.00005 0.00012 0.00033 0.00045 1.82543 A4 1.98794 -0.00004 -0.00010 -0.00026 -0.00035 1.98759 A5 1.82498 0.00005 0.00012 0.00033 0.00045 1.82543 A6 1.82499 0.00005 0.00012 0.00032 0.00044 1.82543 A7 1.88253 0.00003 0.00010 0.00004 0.00014 1.88267 A8 1.88253 0.00003 0.00010 0.00003 0.00013 1.88266 A9 1.93797 -0.00003 -0.00011 -0.00003 -0.00013 1.93784 A10 1.88253 0.00003 0.00010 0.00004 0.00014 1.88267 A11 1.93796 -0.00003 -0.00010 -0.00003 -0.00013 1.93783 A12 1.93796 -0.00003 -0.00010 -0.00003 -0.00013 1.93783 D1 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D2 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04717 D3 1.04721 0.00000 0.00000 0.00001 0.00002 1.04722 D4 -1.04719 0.00000 0.00000 0.00001 0.00001 -1.04718 D5 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D6 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D7 1.04721 0.00000 0.00000 0.00001 0.00001 1.04722 D8 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D9 -1.04719 0.00000 0.00000 0.00002 0.00002 -1.04717 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-1.121241D-07 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) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2097 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.9006 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.9008 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5637 -DE/DX = 0.0001 ! ! A4 A(5,7,6) 113.9007 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5639 -DE/DX = 0.0001 ! ! A6 A(6,7,8) 104.564 -DE/DX = 0.0001 ! ! A7 A(1,8,2) 107.8608 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8609 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0373 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8608 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0372 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0372 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9993 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9993 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0005 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9995 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0005 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9996 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0006 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9994 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089724 0.925821 -0.215610 2 1 0 -1.089721 -0.649635 -0.693981 3 1 0 -1.089722 -0.276189 0.909590 4 1 0 1.248619 -1.140305 0.265548 5 1 0 1.248625 0.340180 -1.120305 6 1 0 1.248625 0.800124 0.854762 7 5 0 0.944437 0.000000 0.000001 8 7 0 -0.724113 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646482 0.000000 3 H 1.646483 1.646482 0.000000 4 H 3.157252 2.574741 2.574748 0.000000 5 H 2.574747 2.574753 3.157254 2.027911 0.000000 6 H 2.574756 3.157257 2.574747 2.027915 2.027914 7 B 2.245315 2.245314 2.245314 1.209686 1.209685 8 N 1.018481 1.018482 1.018481 2.294011 2.294015 6 7 8 6 H 0.000000 7 B 1.209688 0.000000 8 N 2.294017 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 1.096950 0.588843 0.746256 2 1 0 1.096950 -0.940698 0.136825 3 1 0 1.096949 0.351854 -0.883082 4 1 0 -1.241391 -0.725268 -0.919129 5 1 0 -1.241397 -0.433358 1.087662 6 1 0 -1.241399 1.158623 -0.168535 7 5 0 -0.937209 0.000000 0.000000 8 7 0 0.731341 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4911864 17.4949113 17.4949068 ********************************************************************** 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 -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65288 0.65288 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88741 0.95673 0.95673 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27048 2.27048 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44766 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72493 2.90672 2.90672 3.04093 3.16375 Alpha virt. eigenvalues -- 3.21927 3.21927 3.40208 3.40208 3.63681 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.419003 -0.021365 -0.021365 0.003400 -0.001437 -0.001437 2 H -0.021365 0.419003 -0.021365 -0.001437 -0.001437 0.003400 3 H -0.021365 -0.021365 0.419003 -0.001437 0.003400 -0.001437 4 H 0.003400 -0.001437 -0.001437 0.766674 -0.020045 -0.020045 5 H -0.001437 -0.001437 0.003400 -0.020045 0.766673 -0.020045 6 H -0.001437 0.003400 -0.001437 -0.020045 -0.020045 0.766673 7 B -0.017511 -0.017511 -0.017511 0.417388 0.417388 0.417388 8 N 0.338500 0.338500 0.338500 -0.027559 -0.027558 -0.027558 7 8 1 H -0.017511 0.338500 2 H -0.017511 0.338500 3 H -0.017511 0.338500 4 H 0.417388 -0.027559 5 H 0.417388 -0.027558 6 H 0.417388 -0.027558 7 B 3.581784 0.182681 8 N 0.182681 6.476212 Mulliken charges: 1 1 H 0.302211 2 H 0.302211 3 H 0.302211 4 H -0.116940 5 H -0.116939 6 H -0.116940 7 B 0.035904 8 N -0.591718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314916 8 N 0.314916 Electronic spatial extent (au): = 117.9515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5626 Y= 0.0000 Z= 0.0000 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1041 YY= -15.5738 ZZ= -15.5738 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3535 YY= 0.1768 ZZ= 0.1768 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3870 YYY= -1.4435 ZZZ= -0.6678 XYY= 8.1055 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1055 YZZ= 1.4435 YYZ= 0.6678 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7161 YYYY= -34.2843 ZZZZ= -34.2842 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7113 YYYZ= 0.0000 ZZZX= -0.3291 ZZZY= 0.0000 XXYY= -23.5216 XXZZ= -23.5216 YYZZ= -11.4281 XXYZ= 0.0000 YYXZ= 0.3290 ZZXY= 0.7113 N-N= 4.043544377227D+01 E-N=-2.729590215490D+02 KE= 8.236778432126D+01 1|1| IMPERIAL COLLEGE-SKCH-135-031|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MD531 7|08-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||NH3BH3 optimisation||0,1|H,-1.0897235529,0.9258212183,-0. 215610299|H,-1.0897213267,-0.6496353255,-0.6939808002|H,-1.0897218651, -0.2761892007,0.9095900944|H,1.2486193171,-1.1403054489,0.2655475732|H ,1.2486250241,0.3401801303,-1.1203048751|H,1.2486250388,0.8001241165,0 .8547617539|B,0.9444368297,0.0000004465,0.0000012512|N,-0.724113465,0. 0000000633,0.0000003016||Version=EM64W-G09RevD.01|State=1-A|HF=-83.224 6888|RMSD=2.860e-009|RMSF=5.780e-005|Dipole=-2.1884865,-0.000001,-0.00 00027|Quadrupole=-0.2628504,0.131424,0.1314264,0.0000012,-0.0000014,-0 .0000029|PG=C01 [X(B1H6N1)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 56.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 19:41:14 2019.