Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4888. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\aa516\Desktop\inorganic comp\nh3bh3\Ruman_nh3bh3_opti. chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.25156 1.09751 -0.40878 H -1.2515 -0.90281 -0.74605 H -1.25155 -0.19475 1.15485 H 1.08103 -0.90213 0.33623 H 1.08116 0.15986 -0.94934 H 1.08113 0.74223 0.61313 N 0.74527 0. 0.00001 B -0.94111 0.00001 -0.00002 Add virtual bond connecting atoms B8 and N7 Dist= 3.19D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2116 estimate D2E/DX2 ! ! R2 R(2,8) 1.2116 estimate D2E/DX2 ! ! R3 R(3,8) 1.2116 estimate D2E/DX2 ! ! R4 R(4,7) 1.0196 estimate D2E/DX2 ! ! R5 R(5,7) 1.0196 estimate D2E/DX2 ! ! R6 R(6,7) 1.0196 estimate D2E/DX2 ! ! R7 R(7,8) 1.6864 estimate D2E/DX2 ! ! A1 A(4,7,5) 109.7095 estimate D2E/DX2 ! ! A2 A(4,7,6) 109.7128 estimate D2E/DX2 ! ! A3 A(4,7,8) 109.2274 estimate D2E/DX2 ! ! A4 A(5,7,6) 109.7089 estimate D2E/DX2 ! ! A5 A(5,7,8) 109.2331 estimate D2E/DX2 ! ! A6 A(6,7,8) 109.2325 estimate D2E/DX2 ! ! A7 A(1,8,2) 113.6784 estimate D2E/DX2 ! ! A8 A(1,8,3) 113.6736 estimate D2E/DX2 ! ! A9 A(1,8,7) 104.8471 estimate D2E/DX2 ! ! A10 A(2,8,3) 113.6707 estimate D2E/DX2 ! ! A11 A(2,8,7) 104.8438 estimate D2E/DX2 ! ! A12 A(3,8,7) 104.8448 estimate D2E/DX2 ! ! D1 D(4,7,8,1) 179.9874 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -60.0077 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 59.9874 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -60.0145 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 59.9903 estimate D2E/DX2 ! ! D6 D(5,7,8,3) 179.9855 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 59.9858 estimate D2E/DX2 ! ! D8 D(6,7,8,2) 179.9907 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -60.0142 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 -1.251560 1.097514 -0.408775 2 1 0 -1.251501 -0.902810 -0.746047 3 1 0 -1.251549 -0.194749 1.154849 4 1 0 1.081034 -0.902129 0.336227 5 1 0 1.081157 0.159858 -0.949344 6 1 0 1.081125 0.742229 0.613129 7 7 0 0.745265 0.000003 0.000007 8 5 0 -0.941112 0.000013 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028558 0.000000 3 H 2.028513 2.028486 0.000000 4 H 3.161423 2.571388 2.571278 0.000000 5 H 2.571572 2.571359 3.161470 1.667486 0.000000 6 H 2.571368 3.161433 2.571528 1.667510 1.667476 7 N 2.314939 2.314896 2.314920 1.019621 1.019630 8 B 1.211598 1.211607 1.211618 2.239642 2.239720 6 7 8 6 H 0.000000 7 N 1.019618 0.000000 8 B 2.239704 1.686377 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 -1.251560 1.100119 -0.401711 2 1 0 -1.251501 -0.897995 -0.751835 3 1 0 -1.251549 -0.202170 1.153573 4 1 0 1.081034 -0.904272 0.330420 5 1 0 1.081157 0.165958 -0.948297 6 1 0 1.081125 0.738272 0.617888 7 7 0 0.745265 0.000003 0.000007 8 5 0 -0.941112 0.000013 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7229825 17.2682510 17.2681106 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 40.2491692989 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= 8.63D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2587155. 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) = -83.2243129449 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0108 ********************************************************************** 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 -- -14.41238 -6.67640 -0.94367 -0.54920 -0.54919 Alpha occ. eigenvalues -- -0.49790 -0.34545 -0.26728 -0.26726 Alpha virt. eigenvalues -- 0.02827 0.10690 0.10691 0.18107 0.22018 Alpha virt. eigenvalues -- 0.22019 0.24709 0.45542 0.45542 0.47615 Alpha virt. eigenvalues -- 0.65407 0.65408 0.66446 0.77831 0.80172 Alpha virt. eigenvalues -- 0.80173 0.89226 0.95536 0.95538 0.99811 Alpha virt. eigenvalues -- 1.18357 1.18359 1.43525 1.54948 1.54948 Alpha virt. eigenvalues -- 1.65302 1.76042 1.76045 1.99374 2.08640 Alpha virt. eigenvalues -- 2.16485 2.16486 2.28143 2.28147 2.29312 Alpha virt. eigenvalues -- 2.44536 2.44539 2.45061 2.67569 2.69189 Alpha virt. eigenvalues -- 2.69193 2.90905 2.90908 3.03380 3.17417 Alpha virt. eigenvalues -- 3.21451 3.21452 3.38697 3.38699 3.64100 Alpha virt. eigenvalues -- 4.11328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.764849 -0.020246 -0.020251 0.003163 -0.001266 -0.001267 2 H -0.020246 0.764868 -0.020256 -0.001266 -0.001268 0.003163 3 H -0.020251 -0.020256 0.764872 -0.001268 0.003163 -0.001267 4 H 0.003163 -0.001266 -0.001268 0.412346 -0.020277 -0.020274 5 H -0.001266 -0.001268 0.003163 -0.020277 0.412357 -0.020278 6 H -0.001267 0.003163 -0.001267 -0.020274 -0.020278 0.412350 7 N -0.027004 -0.027008 -0.027005 0.339352 0.339348 0.339349 8 B 0.417303 0.417299 0.417299 -0.017362 -0.017360 -0.017360 7 8 1 H -0.027004 0.417303 2 H -0.027008 0.417299 3 H -0.027005 0.417299 4 H 0.339352 -0.017362 5 H 0.339348 -0.017360 6 H 0.339349 -0.017360 7 N 6.482751 0.180446 8 B 0.180446 3.590403 Mulliken charges: 1 1 H -0.115280 2 H -0.115287 3 H -0.115287 4 H 0.305586 5 H 0.305581 6 H 0.305584 7 N -0.600229 8 B 0.029331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.316522 8 B -0.316522 Electronic spatial extent (au): = 118.8372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4823 Y= 0.0000 Z= 0.0000 Tot= 5.4823 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3547 YY= -15.5037 ZZ= -15.5040 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5672 YY= 0.2837 ZZ= 0.2835 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0168 YYY= -0.8209 ZZZ= -1.4336 XYY= 8.1738 XXY= 0.0003 XXZ= -0.0003 XZZ= 8.1739 YZZ= 0.8209 YYZ= 1.4338 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.6010 YYYY= -34.2623 ZZZZ= -34.2619 XXXY= 0.0006 XXXZ= -0.0003 YYYX= -0.4162 YYYZ= 0.0000 ZZZX= -0.7277 ZZZY= 0.0000 XXYY= -23.7430 XXZZ= -23.7429 YYZZ= -11.4207 XXYZ= 0.0001 YYXZ= 0.7277 ZZXY= 0.4161 N-N= 4.024916929894D+01 E-N=-2.725730830689D+02 KE= 8.233756848612D+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 0.001050968 -0.000603960 0.000226034 2 1 0.001057219 0.000500691 0.000409605 3 1 0.001067087 0.000108748 -0.000636622 4 1 0.002153712 0.003124669 -0.001163218 5 1 0.002150793 -0.000554431 0.003282605 6 1 0.002152553 -0.002566429 -0.002114968 7 7 -0.009870181 -0.000007916 -0.000004325 8 5 0.000237850 -0.000001372 0.000000889 ------------------------------------------------------------------- Cartesian Forces: Max 0.009870181 RMS 0.002493713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003413124 RMS 0.001830579 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 0.05760 0.05760 0.06559 0.06559 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18676 0.23836 0.23837 0.23838 Eigenvalues --- 0.44397 0.44399 0.44399 RFO step: Lambda=-4.98511392D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00839757 RMS(Int)= 0.00016793 Iteration 2 RMS(Cart)= 0.00017776 RMS(Int)= 0.00008822 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28959 -0.00089 0.00000 -0.00373 -0.00373 2.28585 R2 2.28961 -0.00090 0.00000 -0.00375 -0.00375 2.28586 R3 2.28963 -0.00090 0.00000 -0.00376 -0.00376 2.28586 R4 1.92680 -0.00244 0.00000 -0.00549 -0.00549 1.92132 R5 1.92682 -0.00244 0.00000 -0.00548 -0.00548 1.92134 R6 1.92680 -0.00243 0.00000 -0.00547 -0.00547 1.92133 R7 3.18679 -0.00341 0.00000 -0.01823 -0.01823 3.16856 A1 1.91479 -0.00301 0.00000 -0.01878 -0.01896 1.89583 A2 1.91485 -0.00302 0.00000 -0.01881 -0.01900 1.89585 A3 1.90638 0.00304 0.00000 0.01896 0.01877 1.92515 A4 1.91478 -0.00301 0.00000 -0.01875 -0.01894 1.89585 A5 1.90648 0.00304 0.00000 0.01897 0.01878 1.92525 A6 1.90647 0.00304 0.00000 0.01893 0.01874 1.92521 A7 1.98406 0.00096 0.00000 0.00596 0.00592 1.98998 A8 1.98398 0.00096 0.00000 0.00598 0.00594 1.98991 A9 1.82993 -0.00117 0.00000 -0.00730 -0.00734 1.82259 A10 1.98393 0.00097 0.00000 0.00602 0.00597 1.98990 A11 1.82987 -0.00118 0.00000 -0.00737 -0.00740 1.82247 A12 1.82989 -0.00120 0.00000 -0.00747 -0.00750 1.82239 D1 3.14137 0.00000 0.00000 -0.00009 -0.00009 3.14128 D2 -1.04733 0.00000 0.00000 -0.00008 -0.00008 -1.04741 D3 1.04698 0.00000 0.00000 -0.00008 -0.00008 1.04690 D4 -1.04745 0.00000 0.00000 -0.00007 -0.00007 -1.04752 D5 1.04703 0.00000 0.00000 -0.00006 -0.00006 1.04697 D6 3.14134 0.00000 0.00000 -0.00006 -0.00006 3.14128 D7 1.04695 0.00000 0.00000 -0.00004 -0.00004 1.04691 D8 3.14143 0.00000 0.00000 -0.00003 -0.00003 3.14140 D9 -1.04745 0.00000 0.00000 -0.00003 -0.00003 -1.04747 Item Value Threshold Converged? Maximum Force 0.003413 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.027665 0.001800 NO RMS Displacement 0.008468 0.001200 NO Predicted change in Energy=-2.499557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.247446 1.097852 -0.408879 2 1 0 -1.247328 -0.903047 -0.746306 3 1 0 -1.247268 -0.194819 1.155184 4 1 0 1.083383 -0.893506 0.333067 5 1 0 1.083538 0.158282 -0.940282 6 1 0 1.083462 0.735148 0.607280 7 7 0 0.730625 -0.000004 0.000004 8 5 0 -0.946107 0.000023 -0.000038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029151 0.000000 3 H 2.029111 2.029101 0.000000 4 H 3.154165 2.568531 2.568263 0.000000 5 H 2.568787 2.568458 3.154095 1.651568 0.000000 6 H 2.568515 3.154118 2.568529 1.651577 1.651582 7 N 2.298965 2.298861 2.298795 1.016718 1.016730 8 B 1.209622 1.209623 1.209628 2.242361 2.242445 6 7 8 6 H 0.000000 7 N 1.016724 0.000000 8 B 2.242408 1.676732 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 -1.241487 1.002904 -0.605444 2 1 0 -1.241337 -1.025858 -0.565753 3 1 0 -1.241249 0.022886 1.171310 4 1 0 1.089398 -0.816173 0.493048 5 1 0 1.089503 -0.018915 -0.953346 6 1 0 1.089451 0.835079 0.460308 7 7 0 0.736615 0.000009 -0.000009 8 5 0 -0.940117 0.000003 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2582302 17.4164448 17.4163688 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 40.3948792717 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= 8.46D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aa516\Desktop\inorganic comp\nh3bh3\Ruman_nh3bh3_opti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995345 0.096378 -0.000010 -0.000007 Ang= 11.06 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2587155. 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) = -83.2246307088 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 -0.000116862 -0.000041148 0.000010516 2 1 -0.000120650 0.000037500 0.000024022 3 1 -0.000123989 0.000011039 -0.000045812 4 1 0.001453167 -0.000370970 0.000138662 5 1 0.001436548 0.000065964 -0.000381878 6 1 0.001448288 0.000298782 0.000252499 7 7 -0.005497704 0.000013104 -0.000019633 8 5 0.001521201 -0.000014272 0.000021623 ------------------------------------------------------------------- Cartesian Forces: Max 0.005497704 RMS 0.001280016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001176508 RMS 0.000648289 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= -3.18D-04 DEPred=-2.50D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 5.0454D-01 1.6072D-01 Trust test= 1.27D+00 RLast= 5.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05560 0.05561 0.06633 0.06634 Eigenvalues --- 0.10029 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16909 0.18387 0.23837 0.23837 0.23978 Eigenvalues --- 0.44398 0.44399 0.50009 RFO step: Lambda=-5.03227966D-05 EMin= 2.30000596D-03 Quartic linear search produced a step of 0.33507. Iteration 1 RMS(Cart)= 0.00425692 RMS(Int)= 0.00006679 Iteration 2 RMS(Cart)= 0.00003809 RMS(Int)= 0.00005623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28585 -0.00001 -0.00125 0.00085 -0.00040 2.28545 R2 2.28586 -0.00001 -0.00126 0.00085 -0.00041 2.28545 R3 2.28586 -0.00002 -0.00126 0.00083 -0.00043 2.28543 R4 1.92132 0.00088 -0.00184 0.00394 0.00211 1.92342 R5 1.92134 0.00086 -0.00184 0.00390 0.00206 1.92340 R6 1.92133 0.00087 -0.00183 0.00392 0.00209 1.92342 R7 3.16856 -0.00116 -0.00611 -0.00377 -0.00988 3.15868 A1 1.89583 -0.00117 -0.00635 -0.00497 -0.01144 1.88439 A2 1.89585 -0.00118 -0.00637 -0.00502 -0.01150 1.88435 A3 1.92515 0.00114 0.00629 0.00488 0.01104 1.93619 A4 1.89585 -0.00117 -0.00634 -0.00496 -0.01142 1.88442 A5 1.92525 0.00113 0.00629 0.00476 0.01093 1.93618 A6 1.92521 0.00114 0.00628 0.00486 0.01102 1.93622 A7 1.98998 -0.00014 0.00198 -0.00274 -0.00077 1.98921 A8 1.98991 -0.00014 0.00199 -0.00265 -0.00067 1.98924 A9 1.82259 0.00017 -0.00246 0.00321 0.00074 1.82333 A10 1.98990 -0.00014 0.00200 -0.00260 -0.00061 1.98929 A11 1.82247 0.00018 -0.00248 0.00334 0.00085 1.82332 A12 1.82239 0.00019 -0.00251 0.00353 0.00101 1.82340 D1 3.14128 0.00000 -0.00003 0.00067 0.00064 -3.14126 D2 -1.04741 0.00000 -0.00003 0.00051 0.00048 -1.04693 D3 1.04690 0.00000 -0.00003 0.00065 0.00062 1.04752 D4 -1.04752 0.00000 -0.00002 0.00068 0.00065 -1.04687 D5 1.04697 0.00000 -0.00002 0.00051 0.00049 1.04746 D6 3.14128 0.00000 -0.00002 0.00065 0.00063 -3.14128 D7 1.04691 0.00000 -0.00001 0.00068 0.00066 1.04757 D8 3.14140 0.00000 -0.00001 0.00051 0.00050 -3.14128 D9 -1.04747 0.00000 -0.00001 0.00065 0.00064 -1.04683 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.011955 0.001800 NO RMS Displacement 0.004259 0.001200 NO Predicted change in Energy=-4.970037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.249393 1.097285 -0.408989 2 1 0 -1.249373 -0.902832 -0.745822 3 1 0 -1.249448 -0.194459 1.154786 4 1 0 1.087996 -0.890881 0.331730 5 1 0 1.087969 0.158144 -0.937381 6 1 0 1.088015 0.732691 0.605682 7 7 0 0.724299 -0.000003 0.000004 8 5 0 -0.947205 -0.000015 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028281 0.000000 3 H 2.028298 2.028325 0.000000 4 H 3.156716 2.573822 2.574116 0.000000 5 H 2.573799 2.574011 3.156740 1.646540 0.000000 6 H 2.574094 3.156720 2.573880 1.646522 1.646556 7 N 2.294945 2.294938 2.294997 1.017832 1.017820 8 B 1.209410 1.209406 1.209400 2.246267 2.246255 6 7 8 6 H 0.000000 7 N 1.017828 0.000000 8 B 2.246287 1.671503 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 -1.241048 -0.270667 -1.139331 2 1 0 -1.241030 -0.851400 0.804035 3 1 0 -1.241109 1.122013 0.335266 4 1 0 1.096337 0.219419 0.924962 5 1 0 1.096314 -0.910752 -0.272456 6 1 0 1.096357 0.691350 -0.652478 7 7 0 0.732641 0.000000 -0.000005 8 5 0 -0.938862 0.000008 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4722173 17.4616654 17.4615636 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 40.4211579788 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aa516\Desktop\inorganic comp\nh3bh3\Ruman_nh3bh3_opti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.807842 0.589398 0.000010 -0.000001 Ang= 72.23 deg. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246858143 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 -0.000162760 0.000076784 -0.000024628 2 1 -0.000161172 -0.000060890 -0.000047177 3 1 -0.000165557 -0.000009709 0.000079066 4 1 0.000264079 -0.000353120 0.000127499 5 1 0.000270133 0.000056104 -0.000373706 6 1 0.000259402 0.000291424 0.000234460 7 7 -0.001340211 0.000000462 0.000011303 8 5 0.001036087 -0.000001054 -0.000006816 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340211 RMS 0.000387413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546597 RMS 0.000205823 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= -5.51D-05 DEPred=-4.97D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 5.0454D-01 8.8713D-02 Trust test= 1.11D+00 RLast= 2.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05444 0.05444 0.06624 0.06625 Eigenvalues --- 0.08884 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17276 0.18530 0.23837 0.23837 0.24151 Eigenvalues --- 0.44398 0.44399 0.50012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.57516153D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20096 -0.20096 Iteration 1 RMS(Cart)= 0.00079893 RMS(Int)= 0.00000641 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28545 0.00012 -0.00008 0.00051 0.00043 2.28589 R2 2.28545 0.00012 -0.00008 0.00050 0.00042 2.28586 R3 2.28543 0.00012 -0.00009 0.00052 0.00044 2.28587 R4 1.92342 0.00044 0.00042 0.00065 0.00108 1.92450 R5 1.92340 0.00045 0.00041 0.00068 0.00109 1.92449 R6 1.92342 0.00044 0.00042 0.00065 0.00107 1.92449 R7 3.15868 -0.00055 -0.00199 -0.00252 -0.00451 3.15418 A1 1.88439 -0.00011 -0.00230 0.00028 -0.00203 1.88237 A2 1.88435 -0.00010 -0.00231 0.00040 -0.00192 1.88243 A3 1.93619 0.00010 0.00222 -0.00032 0.00188 1.93807 A4 1.88442 -0.00011 -0.00230 0.00034 -0.00197 1.88245 A5 1.93618 0.00011 0.00220 -0.00029 0.00189 1.93808 A6 1.93622 0.00010 0.00221 -0.00036 0.00184 1.93806 A7 1.98921 -0.00015 -0.00016 -0.00077 -0.00092 1.98828 A8 1.98924 -0.00016 -0.00014 -0.00087 -0.00100 1.98824 A9 1.82333 0.00019 0.00015 0.00107 0.00121 1.82454 A10 1.98929 -0.00015 -0.00012 -0.00084 -0.00096 1.98833 A11 1.82332 0.00019 0.00017 0.00103 0.00120 1.82452 A12 1.82340 0.00020 0.00020 0.00102 0.00122 1.82462 D1 -3.14126 0.00000 0.00013 -0.00047 -0.00035 3.14158 D2 -1.04693 0.00000 0.00010 -0.00040 -0.00031 -1.04723 D3 1.04752 0.00000 0.00013 -0.00043 -0.00031 1.04722 D4 -1.04687 0.00000 0.00013 -0.00052 -0.00039 -1.04726 D5 1.04746 0.00000 0.00010 -0.00045 -0.00035 1.04711 D6 -3.14128 0.00000 0.00013 -0.00048 -0.00035 3.14156 D7 1.04757 0.00000 0.00013 -0.00053 -0.00039 1.04718 D8 -3.14128 0.00000 0.00010 -0.00045 -0.00035 3.14155 D9 -1.04683 0.00000 0.00013 -0.00048 -0.00035 -1.04719 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.002614 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-3.214630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.249868 1.097216 -0.408760 2 1 0 -1.249829 -0.902623 -0.745845 3 1 0 -1.249936 -0.194580 1.154614 4 1 0 1.088605 -0.890681 0.331838 5 1 0 1.088594 0.157903 -0.937265 6 1 0 1.088580 0.732717 0.605427 7 7 0 0.722915 -0.000007 0.000005 8 5 0 -0.946203 -0.000016 0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028049 0.000000 3 H 2.028022 2.028070 0.000000 4 H 3.157321 2.574843 2.574935 0.000000 5 H 2.574885 2.574797 3.157360 1.646254 0.000000 6 H 2.574835 3.157282 2.574907 1.646290 1.646301 7 N 2.294093 2.294064 2.294150 1.018402 1.018397 8 B 1.209640 1.209627 1.209630 2.245848 2.245848 6 7 8 6 H 0.000000 7 N 1.018395 0.000000 8 B 2.245832 1.669118 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 -1.241289 0.401905 -1.099756 2 1 0 -1.241232 -1.153398 0.201789 3 1 0 -1.241369 0.751458 0.897915 4 1 0 1.097187 -0.326233 0.892736 5 1 0 1.097187 -0.610029 -0.728872 6 1 0 1.097149 0.936272 -0.163840 7 7 0 0.731496 0.000011 -0.000001 8 5 0 -0.937622 -0.000011 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4924493 17.4875027 17.4873780 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 40.4318313726 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aa516\Desktop\inorganic comp\nh3bh3\Ruman_nh3bh3_opti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957747 -0.287611 -0.000001 -0.000006 Ang= -33.43 deg. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246882661 A.U. after 7 cycles NFock= 7 Conv=0.25D-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 -0.000081429 0.000017331 -0.000013002 2 1 -0.000073500 -0.000024537 -0.000017093 3 1 -0.000070587 -0.000008200 0.000023068 4 1 -0.000028994 -0.000061343 0.000032522 5 1 -0.000030477 0.000022064 -0.000075554 6 1 -0.000028474 0.000063973 0.000048815 7 7 -0.000135331 -0.000025268 0.000005580 8 5 0.000448792 0.000015980 -0.000004336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448792 RMS 0.000104028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223276 RMS 0.000066757 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= -2.45D-06 DEPred=-3.21D-06 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-03 DXNew= 5.0454D-01 2.2218D-02 Trust test= 7.63D-01 RLast= 7.41D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05423 0.05424 0.06610 0.06613 Eigenvalues --- 0.08404 0.15996 0.16000 0.16000 0.16005 Eigenvalues --- 0.16228 0.17843 0.23837 0.23837 0.23855 Eigenvalues --- 0.44397 0.44399 0.48049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.19507275D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63086 -0.76040 0.12954 Iteration 1 RMS(Cart)= 0.00045475 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28589 0.00004 0.00033 -0.00008 0.00024 2.28613 R2 2.28586 0.00005 0.00032 -0.00005 0.00027 2.28613 R3 2.28587 0.00004 0.00033 -0.00009 0.00024 2.28612 R4 1.92450 0.00005 0.00041 -0.00025 0.00015 1.92466 R5 1.92449 0.00006 0.00042 -0.00024 0.00018 1.92467 R6 1.92449 0.00006 0.00041 -0.00022 0.00019 1.92467 R7 3.15418 -0.00022 -0.00156 -0.00065 -0.00221 3.15197 A1 1.88237 0.00006 0.00020 0.00016 0.00037 1.88274 A2 1.88243 0.00005 0.00028 -0.00005 0.00023 1.88266 A3 1.93807 -0.00005 -0.00024 0.00004 -0.00019 1.93788 A4 1.88245 0.00005 0.00024 -0.00005 0.00019 1.88265 A5 1.93808 -0.00005 -0.00022 -0.00008 -0.00029 1.93778 A6 1.93806 -0.00005 -0.00027 -0.00001 -0.00027 1.93778 A7 1.98828 -0.00008 -0.00048 -0.00023 -0.00071 1.98757 A8 1.98824 -0.00007 -0.00055 -0.00010 -0.00065 1.98759 A9 1.82454 0.00010 0.00067 0.00034 0.00101 1.82555 A10 1.98833 -0.00007 -0.00053 -0.00020 -0.00073 1.98759 A11 1.82452 0.00009 0.00064 0.00021 0.00085 1.82537 A12 1.82462 0.00008 0.00064 0.00011 0.00075 1.82537 D1 3.14158 0.00000 -0.00030 0.00030 0.00000 3.14158 D2 -1.04723 0.00000 -0.00026 0.00029 0.00004 -1.04720 D3 1.04722 0.00000 -0.00027 0.00021 -0.00006 1.04715 D4 -1.04726 0.00000 -0.00033 0.00048 0.00015 -1.04711 D5 1.04711 0.00001 -0.00028 0.00047 0.00019 1.04729 D6 3.14156 0.00000 -0.00030 0.00039 0.00008 -3.14154 D7 1.04718 0.00000 -0.00033 0.00035 0.00002 1.04719 D8 3.14155 0.00000 -0.00029 0.00034 0.00005 -3.14159 D9 -1.04719 0.00000 -0.00031 0.00025 -0.00005 -1.04724 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.002000 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-3.915907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.249960 1.097093 -0.408764 2 1 0 -1.249835 -0.902517 -0.745747 3 1 0 -1.249830 -0.194547 1.154468 4 1 0 1.088288 -0.890872 0.331932 5 1 0 1.088268 0.157986 -0.937421 6 1 0 1.088268 0.732808 0.605559 7 7 0 0.722804 -0.000051 0.000016 8 5 0 -0.945144 0.000029 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027806 0.000000 3 H 2.027813 2.027816 0.000000 4 H 3.157221 2.574558 2.574535 0.000000 5 H 2.574629 2.574516 3.157052 1.646621 0.000000 6 H 2.574659 3.157063 2.574488 1.646575 1.646575 7 N 2.294041 2.293886 2.293877 1.018484 1.018493 8 B 1.209768 1.209771 1.209760 2.244714 2.244649 6 7 8 6 H 0.000000 7 N 1.018494 0.000000 8 B 2.244649 1.667948 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 -1.241645 -0.949561 -0.684764 2 1 0 -1.241425 -0.118220 1.164795 3 1 0 -1.241406 1.067883 -0.479954 4 1 0 1.096726 0.771049 0.556027 5 1 0 1.096618 -0.867149 0.389687 6 1 0 1.096629 0.095999 -0.945811 7 7 0 0.731187 -0.000007 0.000003 8 5 0 -0.936761 0.000009 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4917826 17.5031738 17.5031068 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 40.4401878928 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aa516\Desktop\inorganic comp\nh3bh3\Ruman_nh3bh3_opti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.797177 0.603745 -0.000014 0.000015 Ang= 74.28 deg. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246892873 A.U. after 6 cycles NFock= 6 Conv=0.87D-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 0.000000685 0.000000201 -0.000000708 2 1 -0.000002126 0.000005225 0.000000531 3 1 -0.000012261 0.000003161 0.000000223 4 1 -0.000017552 0.000006727 -0.000002590 5 1 -0.000019905 -0.000014761 0.000017441 6 1 -0.000029497 -0.000011332 -0.000007434 7 7 0.000026355 0.000038903 -0.000013081 8 5 0.000054301 -0.000028123 0.000005618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054301 RMS 0.000019013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040599 RMS 0.000013960 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= -1.02D-06 DEPred=-3.92D-07 R= 2.61D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-03 DXNew= 5.0454D-01 9.2266D-03 Trust test= 2.61D+00 RLast= 3.08D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05443 0.06600 0.06608 Eigenvalues --- 0.08509 0.10716 0.16000 0.16000 0.16002 Eigenvalues --- 0.16146 0.17628 0.23837 0.23841 0.23966 Eigenvalues --- 0.44399 0.44422 0.53060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.42875140D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10573 -0.08697 -0.03046 0.01170 Iteration 1 RMS(Cart)= 0.00027837 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00004 -0.00001 0.00003 2.28616 R2 2.28613 -0.00001 0.00004 -0.00005 0.00000 2.28613 R3 2.28612 0.00000 0.00004 -0.00001 0.00003 2.28615 R4 1.92466 -0.00001 0.00001 -0.00003 -0.00002 1.92464 R5 1.92467 -0.00003 0.00002 -0.00006 -0.00005 1.92463 R6 1.92467 -0.00002 0.00002 -0.00006 -0.00005 1.92463 R7 3.15197 -0.00004 -0.00020 -0.00018 -0.00038 3.15158 A1 1.88274 0.00001 0.00014 -0.00008 0.00006 1.88280 A2 1.88266 0.00002 0.00012 0.00001 0.00013 1.88279 A3 1.93788 -0.00002 -0.00011 -0.00005 -0.00017 1.93772 A4 1.88265 0.00002 0.00012 0.00009 0.00021 1.88286 A5 1.93778 -0.00001 -0.00012 0.00004 -0.00008 1.93770 A6 1.93778 -0.00002 -0.00012 -0.00001 -0.00014 1.93765 A7 1.98757 0.00000 -0.00008 -0.00002 -0.00010 1.98747 A8 1.98759 -0.00001 -0.00008 -0.00004 -0.00012 1.98747 A9 1.82555 -0.00001 0.00012 -0.00015 -0.00003 1.82553 A10 1.98759 -0.00001 -0.00009 0.00005 -0.00004 1.98756 A11 1.82537 0.00001 0.00010 0.00004 0.00015 1.82552 A12 1.82537 0.00002 0.00009 0.00012 0.00021 1.82558 D1 3.14158 0.00000 -0.00001 -0.00051 -0.00052 3.14106 D2 -1.04720 0.00000 -0.00001 -0.00057 -0.00058 -1.04778 D3 1.04715 0.00000 -0.00002 -0.00044 -0.00046 1.04669 D4 -1.04711 0.00000 0.00000 -0.00061 -0.00061 -1.04772 D5 1.04729 -0.00001 0.00001 -0.00068 -0.00067 1.04662 D6 -3.14154 0.00000 -0.00001 -0.00055 -0.00055 3.14109 D7 1.04719 0.00000 -0.00001 -0.00047 -0.00048 1.04671 D8 -3.14159 0.00000 -0.00001 -0.00054 -0.00054 3.14105 D9 -1.04724 0.00001 -0.00002 -0.00041 -0.00043 -1.04767 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-2.322309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,8) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,8) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,7) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6679 -DE/DX = 0.0 ! ! A1 A(4,7,5) 107.873 -DE/DX = 0.0 ! ! A2 A(4,7,6) 107.8686 -DE/DX = 0.0 ! ! A3 A(4,7,8) 111.0326 -DE/DX = 0.0 ! ! A4 A(5,7,6) 107.8678 -DE/DX = 0.0 ! ! A5 A(5,7,8) 111.0268 -DE/DX = 0.0 ! ! A6 A(6,7,8) 111.0268 -DE/DX = 0.0 ! ! A7 A(1,8,2) 113.8792 -DE/DX = 0.0 ! ! A8 A(1,8,3) 113.8806 -DE/DX = 0.0 ! ! A9 A(1,8,7) 104.5966 -DE/DX = 0.0 ! ! A10 A(2,8,3) 113.8807 -DE/DX = 0.0 ! ! A11 A(2,8,7) 104.586 -DE/DX = 0.0 ! ! A12 A(3,8,7) 104.5859 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 179.9995 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9999 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 59.9975 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9951 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0054 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 180.0028 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 59.9997 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0003 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -60.0023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.249960 1.097093 -0.408764 2 1 0 -1.249835 -0.902517 -0.745747 3 1 0 -1.249830 -0.194547 1.154468 4 1 0 1.088288 -0.890872 0.331932 5 1 0 1.088268 0.157986 -0.937421 6 1 0 1.088268 0.732808 0.605559 7 7 0 0.722804 -0.000051 0.000016 8 5 0 -0.945144 0.000029 -0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027806 0.000000 3 H 2.027813 2.027816 0.000000 4 H 3.157221 2.574558 2.574535 0.000000 5 H 2.574629 2.574516 3.157052 1.646621 0.000000 6 H 2.574659 3.157063 2.574488 1.646575 1.646575 7 N 2.294041 2.293886 2.293877 1.018484 1.018493 8 B 1.209768 1.209771 1.209760 2.244714 2.244649 6 7 8 6 H 0.000000 7 N 1.018494 0.000000 8 B 2.244649 1.667948 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 -1.241645 -0.949561 -0.684764 2 1 0 -1.241425 -0.118220 1.164795 3 1 0 -1.241406 1.067883 -0.479954 4 1 0 1.096726 0.771049 0.556027 5 1 0 1.096618 -0.867149 0.389687 6 1 0 1.096629 0.095999 -0.945811 7 7 0 0.731187 -0.000007 0.000003 8 5 0 -0.936761 0.000009 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4917826 17.5031738 17.5031068 ********************************************************************** 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 -- -14.41339 -6.67456 -0.94743 -0.54788 -0.54786 Alpha occ. eigenvalues -- -0.50380 -0.34681 -0.26702 -0.26702 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18571 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24966 0.45497 0.45497 0.47858 Alpha virt. eigenvalues -- 0.65289 0.65293 0.66863 0.78883 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88742 0.95666 0.95667 0.99962 Alpha virt. eigenvalues -- 1.18495 1.18498 1.44160 1.54906 1.54912 Alpha virt. eigenvalues -- 1.66091 1.76096 1.76097 2.00523 2.08658 Alpha virt. eigenvalues -- 2.18110 2.18112 2.27045 2.27047 2.29448 Alpha virt. eigenvalues -- 2.44329 2.44338 2.44807 2.69195 2.69196 Alpha virt. eigenvalues -- 2.72464 2.90671 2.90673 3.04079 3.16372 Alpha virt. eigenvalues -- 3.21912 3.21915 3.40198 3.40202 3.63695 Alpha virt. eigenvalues -- 4.11351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766656 -0.020039 -0.020037 0.003402 -0.001440 -0.001440 2 H -0.020039 0.766707 -0.020037 -0.001440 -0.001440 0.003404 3 H -0.020037 -0.020037 0.766704 -0.001440 0.003404 -0.001441 4 H 0.003402 -0.001440 -0.001440 0.418950 -0.021358 -0.021361 5 H -0.001440 -0.001440 0.003404 -0.021358 0.418969 -0.021361 6 H -0.001440 0.003404 -0.001441 -0.021361 -0.021361 0.418975 7 N -0.027553 -0.027570 -0.027569 0.338523 0.338515 0.338515 8 B 0.417384 0.417375 0.417376 -0.017538 -0.017543 -0.017543 7 8 1 H -0.027553 0.417384 2 H -0.027570 0.417375 3 H -0.027569 0.417376 4 H 0.338523 -0.017538 5 H 0.338515 -0.017543 6 H 0.338515 -0.017543 7 N 6.475768 0.182891 8 B 0.182891 3.581993 Mulliken charges: 1 1 H -0.116933 2 H -0.116960 3 H -0.116960 4 H 0.302261 5 H 0.302254 6 H 0.302251 7 N -0.591519 8 B 0.035605 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315248 8 B -0.315248 Electronic spatial extent (au): = 117.9286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5643 Y= -0.0003 Z= -0.0002 Tot= 5.5643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1072 YY= -15.5736 ZZ= -15.5739 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3556 YY= 0.1780 ZZ= 0.1777 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3869 YYY= -0.4764 ZZZ= -1.5190 XYY= 8.1063 XXY= 0.0001 XXZ= -0.0001 XZZ= 8.1061 YZZ= 0.4754 YYZ= 1.5183 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6904 YYYY= -34.2852 ZZZZ= -34.2854 XXXY= 0.0005 XXXZ= 0.0003 YYYX= -0.2340 YYYZ= 0.0001 ZZZX= -0.7477 ZZZY= 0.0001 XXYY= -23.5165 XXZZ= -23.5169 YYZZ= -11.4285 XXYZ= 0.0003 YYXZ= 0.7480 ZZXY= 0.2344 N-N= 4.044018789277D+01 E-N=-2.729681081799D+02 KE= 8.236785380676D+01 1|1| IMPERIAL COLLEGE-CHWS-116|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AA516|03- May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Requi red||0,1|H,-1.2499602045,1.0970929888,-0.4087643669|H,-1.2498351899,-0 .902517035,-0.74574729|H,-1.2498297202,-0.1945466329,1.154467634|H,1.0 882879561,-0.8908723509,0.3319322908|H,1.0882682377,0.1579858646,-0.93 74210296|H,1.0882683616,0.7328084298,0.6055588114|N,0.7228039007,-0.00 00511903,0.0000163779|B,-0.9451443416,0.0000289259,-0.0000134276||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-83.2246893|RMSD=8.671e-009|RMSF=1.9 01e-005|Dipole=2.1891488,0.000018,0.0000245|Quadrupole=-0.2643953,0.13 22214,0.1321739,-0.0001291,0.0000715,-0.0001257|PG=C01 [X(B1H6N1)]||@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 03 15:38:51 2018.