Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 47020. 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 15-May-2018 ****************************************** %chk=H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk 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 B 1.44592 -0.52876 0. H 2.01962 -0.53458 0.77253 H 1.91592 -0.52262 -0.81404 N -0.13408 -0.52876 0. H -0.46741 0.29127 -0.46524 H -0.46741 -1.34168 -0.47754 H 0.94351 -0.57571 0.80116 H -0.48649 -0.57571 0.80116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9623 estimate D2E/DX2 ! ! R2 R(1,3) 0.94 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(1,7) 0.9468 estimate D2E/DX2 ! ! R5 R(4,5) 1.0 estimate D2E/DX2 ! ! R6 R(4,6) 1.0 estimate D2E/DX2 ! ! R7 R(4,8) 0.8765 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.4022 estimate D2E/DX2 ! ! A2 A(2,1,4) 126.5978 estimate D2E/DX2 ! ! A3 A(2,1,7) 68.7001 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(4,1,7) 57.9522 estimate D2E/DX2 ! ! A6 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,8) 113.7074 estimate D2E/DX2 ! ! A9 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A10 A(5,4,8) 109.582 estimate D2E/DX2 ! ! A11 A(6,4,8) 105.0062 estimate D2E/DX2 ! ! A12 L(3,1,7,2,-1) 182.1022 estimate D2E/DX2 ! ! A13 L(3,1,7,2,-2) 182.6585 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 120.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -120.0 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -2.9225 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,8) 177.0775 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 122.9225 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -117.0775 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.445918 -0.528757 0.000000 2 1 0 2.019620 -0.534578 0.772529 3 1 0 1.915918 -0.522623 -0.814041 4 7 0 -0.134082 -0.528757 0.000000 5 1 0 -0.467415 0.291268 -0.465239 6 1 0 -0.467415 -1.341679 -0.477543 7 1 0 0.943506 -0.575712 0.801162 8 1 0 -0.486494 -0.575712 0.801162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 0.962273 0.000000 3 H 0.940000 1.590000 0.000000 4 N 1.580000 2.288070 2.205720 0.000000 5 H 2.133010 2.898178 2.542510 1.000000 0.000000 6 H 2.133010 2.898178 2.542510 1.000000 1.632993 7 H 0.946828 1.077280 1.886076 1.343600 2.084736 8 H 2.092435 2.506615 2.895390 0.876504 1.534858 6 7 8 6 H 0.000000 7 H 2.052435 0.000000 8 H 1.490690 1.430000 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 5 0 0.902197 -0.070997 -0.000180 2 1 0 1.506688 0.677165 -0.028676 3 1 0 1.338871 -0.902734 0.033424 4 7 0 -0.676507 -0.007222 -0.005439 5 1 0 -1.027225 -0.496639 -0.803855 6 1 0 -1.030057 -0.432201 0.827864 7 1 0 0.432557 0.751112 0.007488 8 1 0 -0.996269 0.808833 0.002728 --------------------------------------------------------------------- Rotational constants (GHZ): 116.5615174 20.9519064 19.6126560 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 45.7018985840 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= 4.44D-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) = -82.7558459275 A.U. after 21 cycles NFock= 21 Conv=0.13D-08 -V/T= 1.9889 ********************************************************************** 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 -- -14.44711 -6.60722 -1.02842 -0.66118 -0.60531 Alpha occ. eigenvalues -- -0.58198 -0.42279 -0.35246 -0.05421 Alpha virt. eigenvalues -- 0.00693 0.09496 0.10054 0.11170 0.25153 Alpha virt. eigenvalues -- 0.27312 0.33972 0.41639 0.43458 0.49158 Alpha virt. eigenvalues -- 0.52230 0.65119 0.68830 0.78390 0.79792 Alpha virt. eigenvalues -- 0.81073 0.89028 0.91099 1.12890 1.14821 Alpha virt. eigenvalues -- 1.21847 1.30088 1.39526 1.56503 1.59623 Alpha virt. eigenvalues -- 1.65443 2.00065 2.02794 2.13842 2.17981 Alpha virt. eigenvalues -- 2.25597 2.27895 2.31323 2.42441 2.46142 Alpha virt. eigenvalues -- 2.59833 2.62871 2.73574 2.97400 3.02967 Alpha virt. eigenvalues -- 3.09592 3.17719 3.21562 3.34277 3.39145 Alpha virt. eigenvalues -- 3.51138 3.66850 3.73770 3.88513 4.21645 Alpha virt. eigenvalues -- 5.30432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 4.738798 0.323811 0.427267 0.251317 -0.136349 -0.037934 2 H 0.323811 0.551200 0.021152 -0.034564 -0.008577 0.004141 3 H 0.427267 0.021152 0.539972 -0.012034 0.005370 -0.003075 4 N 0.251317 -0.034564 -0.012034 6.646374 0.052826 0.414962 5 H -0.136349 -0.008577 0.005370 0.052826 0.771276 -0.057085 6 H -0.037934 0.004141 -0.003075 0.414962 -0.057085 0.389672 7 H 0.178771 0.035980 -0.014679 -0.183292 0.084012 -0.019032 8 H -0.023732 -0.005999 0.004227 0.287319 0.038286 -0.039581 7 8 1 B 0.178771 -0.023732 2 H 0.035980 -0.005999 3 H -0.014679 0.004227 4 N -0.183292 0.287319 5 H 0.084012 0.038286 6 H -0.019032 -0.039581 7 H 0.748352 0.030933 8 H 0.030933 0.445471 Mulliken charges: 1 1 B -0.721949 2 H 0.112853 3 H 0.031800 4 N -0.422908 5 H 0.250241 6 H 0.347932 7 H 0.138955 8 H 0.263076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.438341 4 N 0.438341 Electronic spatial extent (au): = 102.1207 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4818 Y= 1.2381 Z= 0.0967 Tot= 5.6207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4281 YY= -13.4504 ZZ= -17.6170 XY= 1.1945 XZ= -0.4592 YZ= -0.1469 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0704 YY= 2.0481 ZZ= -2.1185 XY= 1.1945 XZ= -0.4592 YZ= -0.1469 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4679 YYY= 2.4902 ZZZ= 0.2526 XYY= -4.3834 XXY= 2.1679 XXZ= 2.3311 XZZ= -9.3538 YZZ= -0.2215 YYZ= -0.3882 XYZ= 0.7858 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.9767 YYYY= -25.9131 ZZZZ= -28.9006 XXXY= 3.1406 XXXZ= 0.2432 YYYX= 0.7383 YYYZ= -0.2839 ZZZX= -1.2510 ZZZY= -0.3263 XXYY= -17.8791 XXZZ= -23.2176 YYZZ= -9.3235 XXYZ= 0.2237 YYXZ= -0.6034 ZZXY= 1.4934 N-N= 4.570189858399D+01 E-N=-2.832387459542D+02 KE= 8.368210689586D+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 5 -0.112390802 0.002465321 -0.172669215 2 1 0.090982492 0.056054826 0.176832102 3 1 0.109667571 -0.022083483 -0.191970457 4 7 0.061696508 0.044386537 -0.175987245 5 1 -0.038849485 0.032662364 -0.024276396 6 1 0.004737796 -0.010167248 -0.011099355 7 1 -0.026377070 -0.096774607 0.222664333 8 1 -0.089467011 -0.006543711 0.176506233 ------------------------------------------------------------------- Cartesian Forces: Max 0.222664333 RMS 0.106753999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.220936353 RMS 0.082361940 Search for a local minimum. Step number 1 out of a maximum of 39 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 0.00235 0.01115 0.05225 0.05663 Eigenvalues --- 0.09329 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25250 0.47688 0.47688 0.54987 Eigenvalues --- 0.58406 0.60008 0.78138 RFO step: Lambda=-2.63596068D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.06693628 RMS(Int)= 0.00383051 Iteration 2 RMS(Cart)= 0.00340647 RMS(Int)= 0.00147255 Iteration 3 RMS(Cart)= 0.00001864 RMS(Int)= 0.00147241 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00147241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.81843 0.19587 0.00000 0.12406 0.12406 1.94250 R2 1.77634 0.22094 0.00000 0.13181 0.13181 1.90815 R3 2.98577 0.06188 0.00000 0.06178 0.06178 3.04755 R4 1.78925 0.20720 0.00000 0.12595 0.12595 1.91520 R5 1.88973 0.05103 0.00000 0.03551 0.03551 1.92523 R6 1.88973 0.01199 0.00000 0.00834 0.00834 1.89807 R7 1.65635 0.19766 0.00000 0.09746 0.09746 1.75381 A1 1.97924 0.01489 0.00000 0.01329 0.01297 1.99221 A2 2.20955 0.01458 0.00000 0.01732 0.01557 2.22512 A3 1.19904 -0.05761 0.00000 -0.07445 -0.07268 1.12636 A4 2.09440 -0.02947 0.00000 -0.03061 -0.02977 2.06463 A5 1.01146 0.07459 0.00000 0.09635 0.09866 1.11011 A6 1.91063 0.02986 0.00000 0.03684 0.03672 1.94736 A7 1.91063 -0.02022 0.00000 -0.02569 -0.02549 1.88514 A8 1.98457 0.01042 0.00000 0.01327 0.01307 1.99763 A9 1.91063 -0.00849 0.00000 -0.01152 -0.01124 1.89939 A10 1.91257 -0.01672 0.00000 -0.01840 -0.01883 1.89374 A11 1.83270 0.00285 0.00000 0.00255 0.00263 1.83534 A12 3.17828 -0.04272 0.00000 -0.06116 -0.05971 3.11857 A13 3.18799 0.03380 0.00000 0.06206 0.06738 3.25537 D1 2.09439 -0.02537 0.00000 -0.05039 -0.05005 2.04434 D2 -2.09439 -0.02987 0.00000 -0.05768 -0.05757 -2.15197 D3 -0.05101 -0.03344 0.00000 -0.06354 -0.06351 -0.11451 D4 -1.04720 0.00276 0.00000 0.00473 0.00664 -1.04056 D5 1.04720 -0.00174 0.00000 -0.00255 -0.00088 1.04632 D6 3.09059 -0.00531 0.00000 -0.00841 -0.00682 3.08377 D7 2.14540 0.03745 0.00000 0.07047 0.06877 2.21417 D8 -2.04339 0.03295 0.00000 0.06319 0.06125 -1.98214 D9 0.00000 0.02938 0.00000 0.05732 0.05531 0.05531 Item Value Threshold Converged? Maximum Force 0.220936 0.000450 NO RMS Force 0.082362 0.000300 NO Maximum Displacement 0.173775 0.001800 NO RMS Displacement 0.068099 0.001200 NO Predicted change in Energy=-1.155059D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.455340 -0.534686 -0.004583 2 1 0 2.074513 -0.499345 0.815175 3 1 0 1.941459 -0.536142 -0.889615 4 7 0 -0.157191 -0.516190 -0.018179 5 1 0 -0.518380 0.307534 -0.496669 6 1 0 -0.473108 -1.337200 -0.502933 7 1 0 0.996008 -0.636092 0.893120 8 1 0 -0.549083 -0.564428 0.821715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.027924 0.000000 3 H 1.009750 1.710371 0.000000 4 N 1.612693 2.382281 2.272472 0.000000 5 H 2.201602 3.015805 2.630019 1.018790 0.000000 6 H 2.147391 2.988274 2.573198 1.004414 1.645369 7 H 1.013479 1.089930 2.020399 1.474690 2.261706 8 H 2.168263 2.624411 3.021961 0.928078 1.580948 6 7 8 6 H 0.000000 7 H 2.144485 0.000000 8 H 1.535461 1.548400 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 5 0 0.916488 -0.079292 -0.000982 2 1 0 1.576697 0.704583 -0.080302 3 1 0 1.356367 -0.987278 0.039820 4 7 0 -0.694705 -0.010035 -0.007377 5 1 0 -1.087932 -0.508052 -0.804424 6 1 0 -1.027296 -0.437836 0.838328 7 1 0 0.504998 0.844871 0.060153 8 1 0 -1.042336 0.850416 0.002970 --------------------------------------------------------------------- Rotational constants (GHZ): 105.0377792 19.9441833 18.4408478 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 43.9723765521 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= 6.01D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000741 -0.003114 0.004198 Ang= 0.60 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) = -82.8778445896 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.9945 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 5 -0.068820077 -0.001635451 -0.097623970 2 1 0.073966944 0.091945640 0.104773922 3 1 0.058507052 -0.034740969 -0.119843216 4 7 0.011883613 0.073385793 -0.113569389 5 1 -0.035610542 0.019234387 -0.019194770 6 1 0.009696861 -0.006979099 -0.007300781 7 1 -0.002959423 -0.138232985 0.158624671 8 1 -0.046664427 -0.002977317 0.094133534 ------------------------------------------------------------------- Cartesian Forces: Max 0.158624671 RMS 0.074754631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155676513 RMS 0.060355099 Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.22D-01 DEPred=-1.16D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.34D-01 DXNew= 5.0454D-01 1.0032D+00 Trust test= 1.06D+00 RLast= 3.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.602 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12880777 RMS(Int)= 0.01911137 Iteration 2 RMS(Cart)= 0.01683663 RMS(Int)= 0.00910240 Iteration 3 RMS(Cart)= 0.00016952 RMS(Int)= 0.00910061 Iteration 4 RMS(Cart)= 0.00000355 RMS(Int)= 0.00910061 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00910061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94250 0.13127 0.24813 0.00000 0.24813 2.19062 R2 1.90815 0.13326 0.26362 0.00000 0.26362 2.17177 R3 3.04755 0.06202 0.12356 0.00000 0.12356 3.17111 R4 1.91520 0.15568 0.25190 0.00000 0.25190 2.16710 R5 1.92523 0.03719 0.07102 0.00000 0.07102 1.99625 R6 1.89807 0.00618 0.01668 0.00000 0.01668 1.91475 R7 1.75381 0.10505 0.19492 0.00000 0.19492 1.94873 A1 1.99221 0.00628 0.02594 0.00000 0.02295 2.01516 A2 2.22512 0.02823 0.03114 0.00000 0.02167 2.24679 A3 1.12636 -0.03442 -0.14536 0.00000 -0.13045 0.99592 A4 2.06463 -0.03653 -0.05953 0.00000 -0.05560 2.00903 A5 1.11011 0.07612 0.19731 0.00000 0.21013 1.32024 A6 1.94736 0.03438 0.07345 0.00000 0.07270 2.02006 A7 1.88514 -0.02308 -0.05099 0.00000 -0.04974 1.83540 A8 1.99763 0.00011 0.02613 0.00000 0.02482 2.02245 A9 1.89939 -0.00739 -0.02248 0.00000 -0.02074 1.87865 A10 1.89374 -0.01365 -0.03765 0.00000 -0.04004 1.85370 A11 1.83534 0.00735 0.00527 0.00000 0.00578 1.84112 A12 3.11857 -0.02815 -0.11943 0.00000 -0.10750 3.01107 A13 3.25537 0.06016 0.13476 0.00000 0.16391 3.41928 D1 2.04434 -0.04265 -0.10010 0.00000 -0.09558 1.94877 D2 -2.15197 -0.04593 -0.11514 0.00000 -0.11195 -2.26392 D3 -0.11451 -0.05222 -0.12701 0.00000 -0.12419 -0.23870 D4 -1.04056 0.00390 0.01328 0.00000 0.02433 -1.01623 D5 1.04632 0.00062 -0.00176 0.00000 0.00796 1.05427 D6 3.08377 -0.00566 -0.01363 0.00000 -0.00428 3.07949 D7 2.21417 0.05524 0.13754 0.00000 0.12499 2.33916 D8 -1.98214 0.05196 0.12250 0.00000 0.10862 -1.87352 D9 0.05531 0.04567 0.11063 0.00000 0.09638 0.15170 Item Value Threshold Converged? Maximum Force 0.155677 0.000450 NO RMS Force 0.060355 0.000300 NO Maximum Displacement 0.331566 0.001800 NO RMS Displacement 0.142850 0.001200 NO Predicted change in Energy=-1.524739D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.468922 -0.548093 -0.007287 2 1 0 2.173403 -0.418728 0.904186 3 1 0 1.986120 -0.561234 -1.033498 4 7 0 -0.207405 -0.488395 -0.055443 5 1 0 -0.622578 0.338367 -0.565358 6 1 0 -0.488319 -1.326860 -0.550134 7 1 0 1.145200 -0.777935 1.068577 8 1 0 -0.685784 -0.533670 0.856988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.159228 0.000000 3 H 1.149250 1.951922 0.000000 4 N 1.678080 2.567876 2.402800 0.000000 5 H 2.339151 3.248116 2.798882 1.056369 0.000000 6 H 2.175306 3.166152 2.634895 1.013241 1.670700 7 H 1.146780 1.101479 2.274384 1.782356 2.653471 8 H 2.321624 2.861885 3.273189 1.031226 1.669585 6 7 8 6 H 0.000000 7 H 2.364303 0.000000 8 H 1.627309 1.859284 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 5 0 0.941953 -0.099505 -0.001138 2 1 0 1.714395 0.740809 -0.203661 3 1 0 1.373228 -1.163089 0.058594 4 7 0 -0.733712 -0.010133 -0.011721 5 1 0 -1.215913 -0.529547 -0.795052 6 1 0 -1.027052 -0.431076 0.862015 7 1 0 0.715340 1.011042 0.173325 8 1 0 -1.133779 0.940317 -0.007483 --------------------------------------------------------------------- Rotational constants (GHZ): 86.3032313 18.0498384 16.3401118 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 40.9506235254 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= 1.06D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.005460 -0.006259 0.012494 Ang= 1.72 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) = -83.0233556939 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0058 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 5 -0.022452702 -0.005930112 -0.008796991 2 1 0.034761331 0.087132398 0.014009955 3 1 0.003799576 -0.027518375 -0.020987630 4 7 -0.020195627 0.068669975 -0.022131745 5 1 -0.011527511 -0.008340122 -0.002674449 6 1 0.005821929 -0.001527292 -0.001704524 7 1 0.000884880 -0.112742784 0.047379127 8 1 0.008908125 0.000256312 -0.005093743 ------------------------------------------------------------------- Cartesian Forces: Max 0.112742784 RMS 0.036371564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066795647 RMS 0.030193462 Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00532 0.01577 0.04543 0.05765 Eigenvalues --- 0.09764 0.15932 0.15965 0.16000 0.16002 Eigenvalues --- 0.17343 0.26104 0.38044 0.47702 0.48165 Eigenvalues --- 0.56265 0.59682 0.76296 RFO step: Lambda=-1.43768177D-01 EMin= 2.30004632D-03 Quartic linear search produced a step of 0.77814. Iteration 1 RMS(Cart)= 0.13008493 RMS(Int)= 0.11684947 Iteration 2 RMS(Cart)= 0.10849748 RMS(Int)= 0.04375313 Iteration 3 RMS(Cart)= 0.02067912 RMS(Int)= 0.03759371 Iteration 4 RMS(Cart)= 0.00163371 RMS(Int)= 0.03757677 Iteration 5 RMS(Cart)= 0.00016264 RMS(Int)= 0.03757661 Iteration 6 RMS(Cart)= 0.00002370 RMS(Int)= 0.03757661 Iteration 7 RMS(Cart)= 0.00000316 RMS(Int)= 0.03757660 Iteration 8 RMS(Cart)= 0.00000047 RMS(Int)= 0.03757660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19062 0.04186 0.19308 -0.04258 0.15050 2.34113 R2 2.17177 0.02077 0.20513 -0.09074 0.11439 2.28616 R3 3.17111 0.01998 0.09615 -0.01538 0.08077 3.25188 R4 2.16710 0.06680 0.19602 -0.00947 0.18655 2.35365 R5 1.99625 -0.00071 0.05526 -0.04310 0.01216 2.00841 R6 1.91475 0.00048 0.01298 -0.00618 0.00680 1.92155 R7 1.94873 -0.00865 0.15168 -0.10648 0.04519 1.99393 A1 2.01516 -0.00380 0.01786 -0.02406 -0.05383 1.96133 A2 2.24679 0.01692 0.01687 0.00896 0.00174 2.24853 A3 0.99592 0.00948 -0.10151 0.14047 0.14777 1.14369 A4 2.00903 -0.01956 -0.04326 -0.03189 -0.06408 1.94495 A5 1.32024 0.03940 0.16351 0.08971 0.36080 1.68104 A6 2.02006 0.02145 0.05657 0.04960 0.10620 2.12626 A7 1.83540 -0.01087 -0.03870 -0.01802 -0.05573 1.77967 A8 2.02245 -0.01008 0.01931 -0.04913 -0.03157 1.99088 A9 1.87865 -0.00463 -0.01614 -0.01329 -0.02672 1.85193 A10 1.85370 -0.00332 -0.03116 0.01516 -0.01771 1.83598 A11 1.84112 0.00646 0.00450 0.01364 0.01674 1.85786 A12 3.01107 0.00568 -0.08365 0.11641 0.09394 3.10501 A13 3.41928 0.06125 0.12754 0.37497 0.50452 3.92379 D1 1.94877 -0.04253 -0.07437 -0.30774 -0.33996 1.60881 D2 -2.26392 -0.04362 -0.08712 -0.30853 -0.35563 -2.61955 D3 -0.23870 -0.04838 -0.09663 -0.33027 -0.38577 -0.62447 D4 -1.01623 0.00463 0.01893 0.03252 0.05502 -0.96121 D5 1.05427 0.00354 0.00619 0.03172 0.03935 1.09362 D6 3.07949 -0.00122 -0.00333 0.00999 0.00921 3.08870 D7 2.33916 0.04831 0.09726 0.32355 0.37825 2.71741 D8 -1.87352 0.04722 0.08452 0.32276 0.36258 -1.51094 D9 0.15170 0.04246 0.07500 0.30102 0.33244 0.48414 Item Value Threshold Converged? Maximum Force 0.066796 0.000450 NO RMS Force 0.030193 0.000300 NO Maximum Displacement 0.817796 0.001800 NO RMS Displacement 0.227840 0.001200 NO Predicted change in Energy=-1.392500D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.442029 -0.580098 0.058425 2 1 0 2.191008 -0.122202 0.932588 3 1 0 1.977740 -0.634151 -1.024933 4 7 0 -0.264935 -0.421642 -0.091228 5 1 0 -0.707618 0.361015 -0.657829 6 1 0 -0.516652 -1.287441 -0.561324 7 1 0 1.427479 -1.210694 1.132390 8 1 0 -0.779492 -0.421334 0.829942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.238870 0.000000 3 H 1.209782 2.034567 0.000000 4 N 1.720823 2.677596 2.438556 0.000000 5 H 2.453507 3.341400 2.887259 1.062806 0.000000 6 H 2.172752 3.304690 2.619869 1.016838 1.662284 7 H 1.245497 1.344511 2.299833 2.232512 3.199030 8 H 2.357032 2.987287 3.329892 1.055141 1.682468 6 7 8 6 H 0.000000 7 H 2.579574 0.000000 8 H 1.659773 2.363321 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 5 0 0.942758 -0.103947 0.002598 2 1 0 1.775798 0.590843 -0.595825 3 1 0 1.309430 -1.248957 0.137047 4 7 0 -0.774237 0.007566 -0.024310 5 1 0 -1.361613 -0.553082 -0.710036 6 1 0 -1.022055 -0.330915 0.901960 7 1 0 1.144689 1.013879 0.513433 8 1 0 -1.140376 0.995002 -0.089398 --------------------------------------------------------------------- Rotational constants (GHZ): 78.2929632 16.4953481 15.2580150 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 39.2992098421 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= 1.38D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999215 0.025659 -0.012031 0.027697 Ang= 4.54 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) = -83.1462959259 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0123 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 5 0.011327680 -0.006929843 0.045460294 2 1 -0.009174579 0.056146947 -0.021359114 3 1 -0.009370942 -0.013736526 0.004830340 4 7 -0.011585214 0.033508209 0.007628259 5 1 0.014158081 -0.016958098 0.011835729 6 1 0.000124014 -0.000376290 0.000848382 7 1 -0.012907198 -0.050215588 -0.028377293 8 1 0.017428158 -0.001438811 -0.020866598 ------------------------------------------------------------------- Cartesian Forces: Max 0.056146947 RMS 0.022743658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034138328 RMS 0.017405954 Search for a local minimum. Step number 4 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-01 DEPred=-1.39D-01 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 8.4853D-01 3.4191D+00 Trust test= 8.83D-01 RLast= 1.14D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01382 0.04029 0.04367 0.05986 Eigenvalues --- 0.09682 0.14315 0.15938 0.15994 0.16106 Eigenvalues --- 0.19244 0.27055 0.31055 0.47700 0.48923 Eigenvalues --- 0.56273 0.59623 0.76144 RFO step: Lambda=-5.53194007D-02 EMin= 2.30248874D-03 Quartic linear search produced a step of 0.45375. Iteration 1 RMS(Cart)= 0.13592430 RMS(Int)= 0.06940817 Iteration 2 RMS(Cart)= 0.05621110 RMS(Int)= 0.03117838 Iteration 3 RMS(Cart)= 0.00675663 RMS(Int)= 0.03074778 Iteration 4 RMS(Cart)= 0.00049084 RMS(Int)= 0.03074608 Iteration 5 RMS(Cart)= 0.00004093 RMS(Int)= 0.03074607 Iteration 6 RMS(Cart)= 0.00000333 RMS(Int)= 0.03074607 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.03074607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34113 0.00013 0.06829 -0.04229 0.02600 2.36712 R2 2.28616 -0.00786 0.05190 -0.03503 0.01687 2.30303 R3 3.25188 -0.01856 0.03665 -0.09036 -0.05371 3.19817 R4 2.35365 0.00111 0.08465 -0.06124 0.02340 2.37705 R5 2.00841 -0.02469 0.00552 -0.05065 -0.04513 1.96328 R6 1.92155 -0.00010 0.00308 -0.00106 0.00202 1.92356 R7 1.99393 -0.02672 0.02051 -0.03492 -0.01441 1.97951 A1 1.96133 0.00251 -0.02443 0.05536 -0.03017 1.93115 A2 2.24853 -0.02721 0.00079 -0.20248 -0.19174 2.05679 A3 1.14369 0.03163 0.06705 0.22655 0.37329 1.51698 A4 1.94495 0.01056 -0.02908 0.05009 0.02550 1.97046 A5 1.68104 -0.00102 0.16371 -0.07843 0.17137 1.85241 A6 2.12626 -0.00384 0.04819 -0.06674 -0.01846 2.10781 A7 1.77967 0.00127 -0.02529 0.02744 0.00232 1.78199 A8 1.99088 -0.00553 -0.01432 -0.00443 -0.01934 1.97154 A9 1.85193 0.00169 -0.01212 0.02304 0.01178 1.86372 A10 1.83598 0.00595 -0.00804 0.03045 0.02197 1.85795 A11 1.85786 0.00127 0.00760 -0.00142 0.00542 1.86328 A12 3.10501 0.03414 0.04263 0.28191 0.34312 3.44813 A13 3.92379 0.02114 0.22892 0.05753 0.24143 4.16523 D1 1.60881 -0.02523 -0.15426 -0.17027 -0.28359 1.32522 D2 -2.61955 -0.02416 -0.16137 -0.15563 -0.27683 -2.89638 D3 -0.62447 -0.02431 -0.17504 -0.14316 -0.27746 -0.90193 D4 -0.96121 0.00050 0.02496 -0.00552 0.00010 -0.96111 D5 1.09362 0.00157 0.01785 0.00911 0.00686 1.10048 D6 3.08870 0.00142 0.00418 0.02159 0.00622 3.09492 D7 2.71741 0.02300 0.17163 0.11721 0.26822 2.98563 D8 -1.51094 0.02407 0.16452 0.13185 0.27498 -1.23597 D9 0.48414 0.02392 0.15084 0.14433 0.27434 0.75848 Item Value Threshold Converged? Maximum Force 0.034138 0.000450 NO RMS Force 0.017406 0.000300 NO Maximum Displacement 0.545606 0.001800 NO RMS Displacement 0.178095 0.001200 NO Predicted change in Energy=-5.320875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.408502 -0.616327 0.112553 2 1 0 2.015481 0.159320 0.886519 3 1 0 1.997565 -0.710886 -0.950141 4 7 0 -0.259336 -0.399592 -0.076034 5 1 0 -0.632088 0.378557 -0.654739 6 1 0 -0.536584 -1.265372 -0.533954 7 1 0 1.548419 -1.499417 0.997337 8 1 0 -0.772401 -0.362833 0.836489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.252627 0.000000 3 H 1.218711 2.032462 0.000000 4 N 1.692401 2.532524 2.440199 0.000000 5 H 2.396360 3.071346 2.861682 1.038923 0.000000 6 H 2.150022 3.249697 2.627276 1.017907 1.651125 7 H 1.257882 1.726799 2.148531 2.372702 3.318246 8 H 2.311856 2.836799 3.314499 1.047514 1.671260 6 7 8 6 H 0.000000 7 H 2.597474 0.000000 8 H 1.657800 2.589189 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 5 0 0.924436 -0.061116 0.001709 2 1 0 1.543912 0.531614 -0.911525 3 1 0 1.354287 -1.191986 0.148732 4 7 0 -0.766617 0.003018 -0.019492 5 1 0 -1.312094 -0.575810 -0.687904 6 1 0 -1.004283 -0.324166 0.914639 7 1 0 1.299859 0.865543 0.765009 8 1 0 -1.137539 0.979261 -0.101051 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4895449 16.6046944 16.0120899 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 39.4970702960 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= 1.05D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.002701 -0.012447 -0.002733 Ang= -1.49 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) = -83.2013336770 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0128 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 5 0.029691426 0.001463798 0.042939726 2 1 -0.019657899 0.015205546 -0.020058814 3 1 -0.013339936 -0.003919751 0.002471715 4 7 -0.004074830 0.005505324 0.011070384 5 1 0.011677367 -0.008472880 0.007244663 6 1 -0.003811525 0.000167994 -0.000205139 7 1 -0.014601911 -0.008921864 -0.026148389 8 1 0.014117306 -0.001028166 -0.017314147 ------------------------------------------------------------------- Cartesian Forces: Max 0.042939726 RMS 0.015636972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023691426 RMS 0.010647404 Search for a local minimum. Step number 5 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.50D-02 DEPred=-5.32D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-01 DXNew= 1.4270D+00 2.7626D+00 Trust test= 1.03D+00 RLast= 9.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.02254 0.04133 0.04680 0.06080 Eigenvalues --- 0.09808 0.11766 0.15985 0.16076 0.16366 Eigenvalues --- 0.19152 0.26584 0.31512 0.47692 0.47752 Eigenvalues --- 0.56258 0.59690 0.74877 RFO step: Lambda=-1.43251037D-02 EMin= 2.30479596D-03 Quartic linear search produced a step of 0.52411. Iteration 1 RMS(Cart)= 0.10612409 RMS(Int)= 0.02613955 Iteration 2 RMS(Cart)= 0.01894602 RMS(Int)= 0.01234394 Iteration 3 RMS(Cart)= 0.00064673 RMS(Int)= 0.01232792 Iteration 4 RMS(Cart)= 0.00002551 RMS(Int)= 0.01232791 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.01232791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36712 -0.01250 0.01363 -0.05839 -0.04476 2.32236 R2 2.30303 -0.00830 0.00884 -0.03586 -0.02702 2.27601 R3 3.19817 -0.01823 -0.02815 -0.05991 -0.08806 3.11011 R4 2.37705 -0.01375 0.01227 -0.06394 -0.05168 2.32538 R5 1.96328 -0.01457 -0.02365 -0.01794 -0.04160 1.92168 R6 1.92356 0.00099 0.00106 0.00158 0.00264 1.92620 R7 1.97951 -0.02203 -0.00755 -0.03666 -0.04422 1.93530 A1 1.93115 0.00374 -0.01581 0.01726 -0.03401 1.89714 A2 2.05679 -0.01522 -0.10049 -0.02622 -0.13370 1.92309 A3 1.51698 0.01995 0.19565 0.10454 0.32423 1.84121 A4 1.97046 0.00090 0.01337 -0.09622 -0.09037 1.88009 A5 1.85241 -0.00473 0.08981 -0.07039 0.04077 1.89318 A6 2.10781 -0.00922 -0.00967 -0.06692 -0.07734 2.03046 A7 1.78199 0.00718 0.00121 0.06174 0.06401 1.84599 A8 1.97154 -0.00339 -0.01014 -0.01486 -0.02651 1.94503 A9 1.86372 0.00070 0.00618 0.00689 0.01469 1.87840 A10 1.85795 0.00626 0.01151 0.01985 0.02880 1.88675 A11 1.86328 -0.00065 0.00284 0.00316 0.00625 1.86954 A12 3.44813 0.02369 0.17983 0.12181 0.29021 3.73835 A13 4.16523 -0.00592 0.12654 -0.17846 -0.06875 4.09648 D1 1.32522 -0.00976 -0.14863 -0.06956 -0.20048 1.12474 D2 -2.89638 -0.00836 -0.14509 -0.04945 -0.17823 -3.07461 D3 -0.90193 -0.00653 -0.14542 -0.01743 -0.14688 -1.04881 D4 -0.96111 -0.00091 0.00005 0.03355 0.01890 -0.94221 D5 1.10048 0.00049 0.00360 0.05365 0.04115 1.14163 D6 3.09492 0.00233 0.00326 0.08567 0.07250 -3.11576 D7 2.98563 0.00602 0.14057 0.00582 0.14651 3.13214 D8 -1.23597 0.00742 0.14412 0.02592 0.16876 -1.06720 D9 0.75848 0.00925 0.14378 0.05794 0.20011 0.95859 Item Value Threshold Converged? Maximum Force 0.023691 0.000450 NO RMS Force 0.010647 0.000300 NO Maximum Displacement 0.287950 0.001800 NO RMS Displacement 0.119556 0.001200 NO Predicted change in Energy=-1.800526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.395727 -0.644534 0.182911 2 1 0 1.868627 0.303808 0.805252 3 1 0 1.923389 -0.698397 -0.898423 4 7 0 -0.216741 -0.418798 -0.057199 5 1 0 -0.479711 0.371597 -0.640492 6 1 0 -0.549590 -1.265638 -0.516605 7 1 0 1.547986 -1.624500 0.911405 8 1 0 -0.720128 -0.340087 0.831181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.228941 0.000000 3 H 1.204413 1.977352 0.000000 4 N 1.645802 2.369545 2.316461 0.000000 5 H 2.286434 2.758526 2.643162 1.016911 0.000000 6 H 2.158553 3.171473 2.565770 1.019304 1.643402 7 H 1.230537 1.957664 2.067383 2.346524 3.241041 8 H 2.233783 2.667757 3.179324 1.024116 1.652306 6 7 8 6 H 0.000000 7 H 2.562776 0.000000 8 H 1.643854 2.607776 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 5 0 0.909845 -0.013484 0.012062 2 1 0 1.350692 0.111923 -1.128211 3 1 0 1.262357 -1.079781 0.447213 4 7 0 -0.735752 -0.000968 -0.010735 5 1 0 -1.186043 -0.770725 -0.499427 6 1 0 -1.026606 -0.042758 0.965296 7 1 0 1.298809 0.979541 0.625927 8 1 0 -1.098171 0.875996 -0.395963 --------------------------------------------------------------------- Rotational constants (GHZ): 74.7557152 17.5711387 17.3898448 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 40.4164817160 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= 8.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989493 0.144549 -0.002993 -0.000084 Ang= 16.63 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) = -83.2208853097 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0109 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 5 0.021764980 0.008485981 0.016636484 2 1 -0.010301928 0.000215420 -0.004601914 3 1 -0.004152881 -0.004853158 -0.003762668 4 7 -0.002132889 -0.009727330 0.006531817 5 1 0.003585368 0.002501530 -0.000599107 6 1 -0.002871233 0.001450126 -0.000480675 7 1 -0.008475602 0.001259193 -0.010252830 8 1 0.002584184 0.000668239 -0.003471108 ------------------------------------------------------------------- Cartesian Forces: Max 0.021764980 RMS 0.007567499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009551006 RMS 0.004025844 Search for a local minimum. Step number 6 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.96D-02 DEPred=-1.80D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-01 DXNew= 2.4000D+00 1.9956D+00 Trust test= 1.09D+00 RLast= 6.65D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.03385 0.04107 0.04987 0.05974 Eigenvalues --- 0.09496 0.10827 0.15973 0.16026 0.16428 Eigenvalues --- 0.18698 0.26065 0.30204 0.47704 0.48129 Eigenvalues --- 0.56266 0.59853 0.74841 RFO step: Lambda=-2.33148302D-03 EMin= 2.30869794D-03 Quartic linear search produced a step of 0.36992. Iteration 1 RMS(Cart)= 0.04933391 RMS(Int)= 0.00384007 Iteration 2 RMS(Cart)= 0.00252686 RMS(Int)= 0.00278439 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00278437 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00278437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32236 -0.00613 -0.01656 -0.01293 -0.02949 2.29287 R2 2.27601 0.00178 -0.00999 0.00507 -0.00492 2.27109 R3 3.11011 -0.00213 -0.03258 0.01590 -0.01668 3.09344 R4 2.32538 -0.00812 -0.01912 -0.01736 -0.03648 2.28890 R5 1.92168 0.00136 -0.01539 0.01680 0.00141 1.92309 R6 1.92620 -0.00005 0.00098 -0.00115 -0.00017 1.92603 R7 1.93530 -0.00423 -0.01636 0.00213 -0.01423 1.92107 A1 1.89714 0.00296 -0.01258 0.05709 0.03685 1.93399 A2 1.92309 -0.00522 -0.04946 0.01853 -0.03504 1.88805 A3 1.84121 0.00659 0.11994 0.01446 0.13728 1.97849 A4 1.88009 0.00064 -0.03343 -0.00487 -0.04126 1.83882 A5 1.89318 -0.00533 0.01508 -0.06230 -0.04547 1.84770 A6 2.03046 -0.00660 -0.02861 -0.04139 -0.07044 1.96002 A7 1.84599 0.00574 0.02368 0.03997 0.06428 1.91027 A8 1.94503 0.00007 -0.00981 0.00763 -0.00399 1.94105 A9 1.87840 0.00011 0.00543 -0.00048 0.00685 1.88525 A10 1.88675 0.00212 0.01065 -0.00823 -0.00017 1.88658 A11 1.86954 -0.00107 0.00231 0.00692 0.00848 1.87802 A12 3.73835 0.00955 0.10736 0.07155 0.17413 3.91248 A13 4.09648 -0.00570 -0.02543 -0.01733 -0.04552 4.05096 D1 1.12474 -0.00131 -0.07416 0.00799 -0.06200 1.06274 D2 -3.07461 -0.00098 -0.06593 0.01148 -0.05215 -3.12676 D3 -1.04881 0.00109 -0.05433 0.04656 -0.00524 -1.05405 D4 -0.94221 -0.00232 0.00699 -0.06833 -0.06415 -1.00636 D5 1.14163 -0.00198 0.01522 -0.06483 -0.05431 1.08732 D6 -3.11576 0.00009 0.02682 -0.02975 -0.00739 -3.12315 D7 3.13214 0.00075 0.05420 0.00029 0.05665 -3.09439 D8 -1.06720 0.00108 0.06243 0.00378 0.06650 -1.00071 D9 0.95859 0.00315 0.07403 0.03886 0.11341 1.07200 Item Value Threshold Converged? Maximum Force 0.009551 0.000450 NO RMS Force 0.004026 0.000300 NO Maximum Displacement 0.138011 0.001800 NO RMS Displacement 0.049262 0.001200 NO Predicted change in Energy=-3.004877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.407233 -0.628324 0.210572 2 1 0 1.815382 0.358900 0.785888 3 1 0 1.895638 -0.717160 -0.883920 4 7 0 -0.198963 -0.442842 -0.045201 5 1 0 -0.406679 0.367523 -0.624675 6 1 0 -0.565330 -1.269258 -0.515954 7 1 0 1.524091 -1.644717 0.858938 8 1 0 -0.701814 -0.340669 0.832381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.213336 0.000000 3 H 1.201809 1.988116 0.000000 4 N 1.636976 2.321871 2.272895 0.000000 5 H 2.231508 2.631980 2.558204 1.017658 0.000000 6 H 2.197645 3.164408 2.548838 1.019213 1.648041 7 H 1.211234 2.025998 2.008971 2.287113 3.158811 8 H 2.217537 2.613012 3.135951 1.016587 1.646710 6 7 8 6 H 0.000000 7 H 2.529224 0.000000 8 H 1.642836 2.579902 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 5 0 0.913072 0.002026 -0.001283 2 1 0 1.295634 -0.781345 -0.845178 3 1 0 1.231259 -0.365362 1.097865 4 7 0 -0.723891 -0.004096 -0.003464 5 1 0 -1.106940 -0.919915 0.220538 6 1 0 -1.066692 0.659258 0.690254 7 1 0 1.240222 1.146590 -0.224967 8 1 0 -1.091602 0.279318 -0.907850 --------------------------------------------------------------------- Rotational constants (GHZ): 74.4282027 17.9156963 17.8531276 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 40.7179340783 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= 8.28D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.916838 0.399222 0.001698 -0.005289 Ang= 47.06 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) = -83.2240410338 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0101 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 5 0.011245312 0.000550644 0.002403775 2 1 -0.004788043 -0.000267692 0.000932505 3 1 0.000047044 -0.001528300 -0.004678381 4 7 -0.003038924 -0.001681088 0.000023279 5 1 0.000251894 0.000852118 -0.000371909 6 1 -0.000433601 0.001013415 -0.000224055 7 1 -0.001978433 0.000362400 0.000379935 8 1 -0.001305249 0.000698502 0.001534849 ------------------------------------------------------------------- Cartesian Forces: Max 0.011245312 RMS 0.002912774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004392760 RMS 0.001798039 Search for a local minimum. Step number 7 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.16D-03 DEPred=-3.00D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 3.3562D+00 9.6624D-01 Trust test= 1.05D+00 RLast= 3.22D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.03683 0.03864 0.05365 0.05699 Eigenvalues --- 0.09064 0.11927 0.15780 0.16001 0.16262 Eigenvalues --- 0.17896 0.26900 0.30217 0.47719 0.48100 Eigenvalues --- 0.56306 0.59242 0.75100 RFO step: Lambda=-6.09273991D-04 EMin= 2.30812851D-03 Quartic linear search produced a step of 0.13758. Iteration 1 RMS(Cart)= 0.01904175 RMS(Int)= 0.00060857 Iteration 2 RMS(Cart)= 0.00047529 RMS(Int)= 0.00033602 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00033602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29287 -0.00139 -0.00406 0.00641 0.00235 2.29522 R2 2.27109 0.00439 -0.00068 0.01564 0.01496 2.28605 R3 3.09344 0.00439 -0.00229 0.02430 0.02201 3.11545 R4 2.28890 -0.00029 -0.00502 0.01065 0.00563 2.29453 R5 1.92309 0.00084 0.00019 0.00309 0.00328 1.92637 R6 1.92603 -0.00056 -0.00002 -0.00089 -0.00091 1.92512 R7 1.92107 0.00204 -0.00196 0.00700 0.00504 1.92611 A1 1.93399 0.00215 0.00507 0.02036 0.02493 1.95891 A2 1.88805 -0.00429 -0.00482 -0.03917 -0.04409 1.84395 A3 1.97849 0.00054 0.01889 0.00785 0.02661 2.00510 A4 1.83882 0.00094 -0.00568 -0.00430 -0.00958 1.82924 A5 1.84770 -0.00014 -0.00626 0.00503 -0.00069 1.84701 A6 1.96002 -0.00106 -0.00969 -0.00275 -0.01246 1.94756 A7 1.91027 0.00123 0.00884 0.00676 0.01562 1.92589 A8 1.94105 0.00055 -0.00055 0.00224 0.00143 1.94248 A9 1.88525 -0.00028 0.00094 -0.00470 -0.00352 1.88174 A10 1.88658 -0.00011 -0.00002 -0.00537 -0.00567 1.88091 A11 1.87802 -0.00035 0.00117 0.00377 0.00472 1.88274 A12 3.91248 0.00269 0.02396 0.02821 0.05154 3.96401 A13 4.05096 -0.00283 -0.00626 -0.03131 -0.03845 4.01251 D1 1.06274 0.00074 -0.00853 -0.01059 -0.01888 1.04387 D2 -3.12676 0.00053 -0.00718 -0.01369 -0.02089 3.13554 D3 -1.05405 0.00122 -0.00072 -0.00334 -0.00397 -1.05802 D4 -1.00636 -0.00015 -0.00883 -0.01274 -0.02189 -1.02825 D5 1.08732 -0.00035 -0.00747 -0.01585 -0.02390 1.06343 D6 -3.12315 0.00034 -0.00102 -0.00549 -0.00698 -3.13014 D7 -3.09439 -0.00102 0.00779 -0.01955 -0.01127 -3.10566 D8 -1.00071 -0.00122 0.00915 -0.02266 -0.01328 -1.01398 D9 1.07200 -0.00053 0.01560 -0.01231 0.00364 1.07564 Item Value Threshold Converged? Maximum Force 0.004393 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.063788 0.001800 NO RMS Displacement 0.019158 0.001200 NO Predicted change in Energy=-3.564785D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.420467 -0.633917 0.213464 2 1 0 1.781626 0.377195 0.781282 3 1 0 1.899346 -0.733566 -0.892965 4 7 0 -0.197262 -0.446355 -0.042917 5 1 0 -0.393718 0.374592 -0.614419 6 1 0 -0.576091 -1.259795 -0.525224 7 1 0 1.536870 -1.653604 0.862315 8 1 0 -0.701679 -0.341099 0.836495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.214578 0.000000 3 H 1.209727 2.012647 0.000000 4 N 1.648623 2.296418 2.280534 0.000000 5 H 2.234669 2.584591 2.561980 1.019394 0.000000 6 H 2.218925 3.153652 2.557330 1.018732 1.646947 7 H 1.214215 2.047099 2.014663 2.298719 3.165674 8 H 2.231012 2.585691 3.148078 1.019256 1.646878 6 7 8 6 H 0.000000 7 H 2.558311 0.000000 8 H 1.647439 2.595080 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 5 0 0.923196 -0.000507 -0.004507 2 1 0 1.249447 -1.013082 -0.590555 3 1 0 1.234930 -0.027247 1.164059 4 7 0 -0.725423 -0.000297 -0.000898 5 1 0 -1.099544 -0.822982 0.470678 6 1 0 -1.078450 0.823784 0.482917 7 1 0 1.253273 1.033583 -0.548591 8 1 0 -1.097679 0.010553 -0.949682 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6030287 17.7755926 17.7191591 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 40.5790021527 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= 8.35D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989425 0.145021 -0.001737 0.002011 Ang= 16.68 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) = -83.2244755597 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 5 0.006954419 0.000430729 -0.000460449 2 1 -0.001738203 -0.002131906 0.000655627 3 1 -0.000482815 -0.000176721 -0.001036210 4 7 -0.003252082 -0.000196757 0.000372749 5 1 0.000643533 -0.000413962 0.000369883 6 1 -0.000514915 0.000262712 0.000074717 7 1 -0.001630922 0.002391872 0.000408905 8 1 0.000020984 -0.000165968 -0.000385222 ------------------------------------------------------------------- Cartesian Forces: Max 0.006954419 RMS 0.001810111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002918667 RMS 0.001028672 Search for a local minimum. Step number 8 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.35D-04 DEPred=-3.56D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.3562D+00 3.1428D-01 Trust test= 1.22D+00 RLast= 1.05D-01 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.03523 0.04171 0.05422 0.05648 Eigenvalues --- 0.07604 0.12840 0.14702 0.16013 0.16134 Eigenvalues --- 0.17270 0.26652 0.30799 0.47738 0.48388 Eigenvalues --- 0.55957 0.58224 0.75143 RFO step: Lambda=-2.50627231D-04 EMin= 2.31329348D-03 Quartic linear search produced a step of 0.30255. Iteration 1 RMS(Cart)= 0.00900369 RMS(Int)= 0.00021862 Iteration 2 RMS(Cart)= 0.00013949 RMS(Int)= 0.00016825 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00016825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29522 -0.00199 0.00071 -0.00853 -0.00782 2.28740 R2 2.28605 0.00077 0.00453 -0.00097 0.00355 2.28961 R3 3.11545 0.00292 0.00666 0.01679 0.02345 3.13889 R4 2.29453 -0.00195 0.00170 -0.00836 -0.00666 2.28788 R5 1.92637 -0.00066 0.00099 -0.00064 0.00036 1.92673 R6 1.92512 -0.00005 -0.00028 -0.00050 -0.00077 1.92435 R7 1.92611 -0.00036 0.00153 -0.00178 -0.00026 1.92586 A1 1.95891 0.00086 0.00754 0.01349 0.02096 1.97988 A2 1.84395 -0.00034 -0.01334 0.00426 -0.00927 1.83468 A3 2.00510 -0.00068 0.00805 -0.00829 -0.00056 2.00454 A4 1.82924 0.00030 -0.00290 -0.00151 -0.00424 1.82500 A5 1.84701 -0.00147 -0.00021 -0.02451 -0.02466 1.82235 A6 1.94756 -0.00090 -0.00377 -0.00863 -0.01239 1.93517 A7 1.92589 0.00088 0.00472 0.00879 0.01350 1.93939 A8 1.94248 0.00021 0.00043 0.00172 0.00209 1.94457 A9 1.88174 -0.00001 -0.00106 -0.00023 -0.00123 1.88051 A10 1.88091 0.00023 -0.00171 0.00045 -0.00130 1.87961 A11 1.88274 -0.00043 0.00143 -0.00217 -0.00083 1.88191 A12 3.96401 0.00018 0.01559 0.00520 0.02040 3.98442 A13 4.01251 -0.00182 -0.01163 -0.02460 -0.03659 3.97592 D1 1.04387 0.00081 -0.00571 0.01004 0.00428 1.04815 D2 3.13554 0.00081 -0.00632 0.00998 0.00355 3.13909 D3 -1.05802 0.00098 -0.00120 0.01419 0.01293 -1.04509 D4 -1.02825 -0.00015 -0.00662 -0.00649 -0.01328 -1.04152 D5 1.06343 -0.00016 -0.00723 -0.00655 -0.01401 1.04941 D6 -3.13014 0.00002 -0.00211 -0.00235 -0.00463 -3.13477 D7 -3.10566 -0.00090 -0.00341 -0.00987 -0.01299 -3.11865 D8 -1.01398 -0.00091 -0.00402 -0.00993 -0.01373 -1.02771 D9 1.07564 -0.00073 0.00110 -0.00573 -0.00435 1.07129 Item Value Threshold Converged? Maximum Force 0.002919 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.025249 0.001800 NO RMS Displacement 0.009020 0.001200 NO Predicted change in Energy=-1.519446D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.433828 -0.630888 0.210703 2 1 0 1.777391 0.377995 0.784539 3 1 0 1.904381 -0.737185 -0.900726 4 7 0 -0.198009 -0.451256 -0.042007 5 1 0 -0.389111 0.373809 -0.609717 6 1 0 -0.585166 -1.258430 -0.527354 7 1 0 1.527597 -1.645342 0.864818 8 1 0 -0.701354 -0.345251 0.837773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210442 0.000000 3 H 1.211608 2.024813 0.000000 4 N 1.661030 2.296310 2.288929 0.000000 5 H 2.237322 2.576373 2.564975 1.019582 0.000000 6 H 2.239391 3.159213 2.570787 1.018323 1.646034 7 H 1.210692 2.040278 2.020857 2.286020 3.150396 8 H 2.243615 2.582653 3.156873 1.019120 1.646138 6 7 8 6 H 0.000000 7 H 2.559612 0.000000 8 H 1.646502 2.580541 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 5 0 0.932823 -0.000804 -0.003519 2 1 0 1.247245 -1.073371 -0.468178 3 1 0 1.239926 0.128453 1.161373 4 7 0 -0.728204 -0.000257 -0.000133 5 1 0 -1.090637 -0.764359 0.569374 6 1 0 -1.094045 0.870742 0.380004 7 1 0 1.233101 0.955575 -0.682450 8 1 0 -1.102273 -0.111223 -0.941602 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4669591 17.6139979 17.5846360 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 40.4904988962 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= 8.37D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998028 0.062724 -0.001097 -0.001915 Ang= 7.20 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) = -83.2246435143 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 5 0.001656863 -0.001417843 -0.001430937 2 1 -0.000554923 -0.000724762 0.000555442 3 1 -0.000357072 0.000288890 0.000295354 4 7 -0.001704323 0.001990330 -0.000464311 5 1 0.000034413 -0.000605184 0.000401918 6 1 0.000138930 -0.000266734 -0.000017982 7 1 0.000387114 0.000955565 0.000852600 8 1 0.000398997 -0.000220261 -0.000192085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001990330 RMS 0.000865519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001250671 RMS 0.000489574 Search for a local minimum. Step number 9 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.68D-04 DEPred=-1.52D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 3.3562D+00 2.0974D-01 Trust test= 1.11D+00 RLast= 6.99D-02 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.03976 0.04093 0.05397 0.05469 Eigenvalues --- 0.05663 0.13124 0.15772 0.16128 0.16290 Eigenvalues --- 0.17488 0.25788 0.30745 0.47760 0.48387 Eigenvalues --- 0.56112 0.58656 0.75296 RFO step: Lambda=-5.99853978D-05 EMin= 2.30325746D-03 Quartic linear search produced a step of 0.13984. Iteration 1 RMS(Cart)= 0.00561317 RMS(Int)= 0.00004087 Iteration 2 RMS(Cart)= 0.00003114 RMS(Int)= 0.00002311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28740 -0.00050 -0.00109 -0.00009 -0.00118 2.28622 R2 2.28961 -0.00043 0.00050 0.00004 0.00054 2.29014 R3 3.13889 0.00125 0.00328 0.00749 0.01076 3.14966 R4 2.28788 -0.00031 -0.00093 0.00084 -0.00009 2.28778 R5 1.92673 -0.00072 0.00005 -0.00130 -0.00125 1.92548 R6 1.92435 0.00017 -0.00011 0.00031 0.00020 1.92455 R7 1.92586 -0.00039 -0.00004 -0.00025 -0.00029 1.92557 A1 1.97988 0.00049 0.00293 0.00275 0.00569 1.98557 A2 1.83468 -0.00077 -0.00130 -0.00766 -0.00901 1.82567 A3 2.00454 -0.00079 -0.00008 -0.01018 -0.01031 1.99423 A4 1.82500 -0.00022 -0.00059 -0.00102 -0.00164 1.82336 A5 1.82235 0.00093 -0.00345 0.00599 0.00249 1.82484 A6 1.93517 0.00030 -0.00173 0.00377 0.00204 1.93721 A7 1.93939 -0.00031 0.00189 -0.00291 -0.00102 1.93836 A8 1.94457 -0.00034 0.00029 -0.00273 -0.00244 1.94213 A9 1.88051 0.00008 -0.00017 0.00073 0.00057 1.88108 A10 1.87961 0.00011 -0.00018 0.00128 0.00109 1.88071 A11 1.88191 0.00020 -0.00012 -0.00001 -0.00014 1.88177 A12 3.98442 -0.00030 0.00285 -0.00742 -0.00461 3.97980 A13 3.97592 -0.00024 -0.00512 -0.00710 -0.01221 3.96371 D1 1.04815 0.00030 0.00060 -0.00166 -0.00108 1.04708 D2 3.13909 0.00038 0.00050 -0.00016 0.00032 3.13941 D3 -1.04509 0.00019 0.00181 -0.00399 -0.00220 -1.04729 D4 -1.04152 0.00020 -0.00186 -0.00083 -0.00270 -1.04422 D5 1.04941 0.00028 -0.00196 0.00067 -0.00130 1.04811 D6 -3.13477 0.00009 -0.00065 -0.00317 -0.00382 -3.13859 D7 -3.11865 -0.00052 -0.00182 -0.01394 -0.01573 -3.13438 D8 -1.02771 -0.00044 -0.00192 -0.01244 -0.01433 -1.04205 D9 1.07129 -0.00063 -0.00061 -0.01628 -0.01685 1.05444 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.016377 0.001800 NO RMS Displacement 0.005611 0.001200 NO Predicted change in Energy=-3.247274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.437746 -0.634224 0.208355 2 1 0 1.773169 0.375226 0.784686 3 1 0 1.905465 -0.739476 -0.904678 4 7 0 -0.199495 -0.449978 -0.043589 5 1 0 -0.391338 0.376958 -0.607122 6 1 0 -0.587664 -1.255450 -0.531171 7 1 0 1.531788 -1.641405 0.873484 8 1 0 -0.700113 -0.348199 0.838066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209816 0.000000 3 H 1.211892 2.028303 0.000000 4 N 1.666727 2.293120 2.292627 0.000000 5 H 2.243444 2.573368 2.571044 1.018919 0.000000 6 H 2.243904 3.156599 2.573214 1.018429 1.645926 7 H 1.210642 2.032966 2.028540 2.293003 3.156644 8 H 2.246950 2.577463 3.159001 1.018967 1.646136 6 7 8 6 H 0.000000 7 H 2.571789 0.000000 8 H 1.646377 2.579732 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 5 0 0.936438 -0.000157 -0.001468 2 1 0 1.240797 -1.013972 -0.587300 3 1 0 1.240228 -0.004097 1.171724 4 7 0 -0.730288 0.000144 -0.000108 5 1 0 -1.095095 -0.823784 0.475555 6 1 0 -1.095716 0.822141 0.477367 7 1 0 1.240409 1.018980 -0.579928 8 1 0 -1.100802 0.000505 -0.949324 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4146046 17.5221866 17.5151048 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 40.4412628781 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: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998416 -0.056259 0.000271 0.000812 Ang= -6.45 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) = -83.2246825412 A.U. after 7 cycles NFock= 7 Conv=0.90D-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 5 0.000283281 -0.000457247 -0.000950342 2 1 0.000048041 -0.000260994 0.000234503 3 1 -0.000255367 0.000077620 0.000750178 4 7 -0.000765222 0.000577167 -0.000076463 5 1 0.000141023 -0.000223216 0.000153189 6 1 0.000060525 -0.000138730 -0.000007227 7 1 0.000132003 0.000548635 0.000064553 8 1 0.000355716 -0.000123233 -0.000168390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000950342 RMS 0.000381075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794379 RMS 0.000225015 Search for a local minimum. Step number 10 out of a maximum of 39 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 6 7 8 9 10 DE= -3.90D-05 DEPred=-3.25D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 3.3562D+00 1.0807D-01 Trust test= 1.20D+00 RLast= 3.60D-02 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00229 0.03826 0.04314 0.04513 0.05479 Eigenvalues --- 0.05638 0.13016 0.16026 0.16125 0.16476 Eigenvalues --- 0.17461 0.24880 0.30723 0.47765 0.48150 Eigenvalues --- 0.56759 0.59053 0.75423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.33878609D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25086 -0.25086 Iteration 1 RMS(Cart)= 0.00210537 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28622 -0.00009 -0.00030 -0.00056 -0.00085 2.28537 R2 2.29014 -0.00079 0.00014 -0.00213 -0.00199 2.28815 R3 3.14966 0.00023 0.00270 -0.00013 0.00257 3.15223 R4 2.28778 -0.00041 -0.00002 -0.00133 -0.00135 2.28643 R5 1.92548 -0.00029 -0.00031 -0.00036 -0.00067 1.92481 R6 1.92455 0.00009 0.00005 0.00008 0.00013 1.92469 R7 1.92557 -0.00033 -0.00007 -0.00061 -0.00068 1.92488 A1 1.98557 0.00010 0.00143 0.00047 0.00189 1.98746 A2 1.82567 0.00002 -0.00226 0.00282 0.00055 1.82621 A3 1.99423 -0.00028 -0.00259 -0.00357 -0.00616 1.98807 A4 1.82336 -0.00001 -0.00041 0.00175 0.00133 1.82468 A5 1.82484 0.00014 0.00063 -0.00018 0.00043 1.82527 A6 1.93721 -0.00002 0.00051 0.00012 0.00063 1.93784 A7 1.93836 -0.00009 -0.00026 -0.00092 -0.00118 1.93718 A8 1.94213 -0.00028 -0.00061 -0.00154 -0.00216 1.93997 A9 1.88108 0.00010 0.00014 0.00089 0.00103 1.88211 A10 1.88071 0.00017 0.00027 0.00117 0.00145 1.88215 A11 1.88177 0.00014 -0.00004 0.00042 0.00038 1.88215 A12 3.97980 -0.00018 -0.00116 -0.00311 -0.00427 3.97553 A13 3.96371 0.00010 -0.00306 0.00375 0.00070 3.96441 D1 1.04708 0.00011 -0.00027 0.00123 0.00096 1.04804 D2 3.13941 0.00016 0.00008 0.00183 0.00190 3.14131 D3 -1.04729 0.00009 -0.00055 0.00070 0.00015 -1.04714 D4 -1.04422 -0.00001 -0.00068 -0.00134 -0.00201 -1.04624 D5 1.04811 0.00004 -0.00033 -0.00074 -0.00107 1.04704 D6 -3.13859 -0.00003 -0.00096 -0.00187 -0.00283 -3.14142 D7 -3.13438 -0.00014 -0.00395 -0.00160 -0.00555 -3.13992 D8 -1.04205 -0.00009 -0.00360 -0.00101 -0.00460 -1.04665 D9 1.05444 -0.00016 -0.00423 -0.00213 -0.00636 1.04808 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.005798 0.001800 NO RMS Displacement 0.002106 0.001200 NO Predicted change in Energy=-4.950751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.438013 -0.634395 0.206901 2 1 0 1.774042 0.373093 0.785359 3 1 0 1.906159 -0.740525 -0.904722 4 7 0 -0.200615 -0.449416 -0.044481 5 1 0 -0.393082 0.377935 -0.606549 6 1 0 -0.588151 -1.255100 -0.532366 7 1 0 1.532158 -1.638337 0.875601 8 1 0 -0.698966 -0.349803 0.838287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209364 0.000000 3 H 1.210838 2.028293 0.000000 4 N 1.668086 2.294434 2.294179 0.000000 5 H 2.244865 2.575627 2.574174 1.018565 0.000000 6 H 2.244355 3.157114 2.573912 1.018500 1.646317 7 H 1.209927 2.027931 2.028668 2.294032 3.157320 8 H 2.246401 2.577042 3.158705 1.018605 1.646426 6 7 8 6 H 0.000000 7 H 2.573898 0.000000 8 H 1.646369 2.576747 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 5 0 0.936920 0.000335 -0.000210 2 1 0 1.242333 0.295834 -1.132449 3 1 0 1.241235 -1.129738 0.310367 4 7 0 -0.731166 0.000090 -0.000079 5 1 0 -1.096639 -0.677167 -0.667332 6 1 0 -1.095931 -0.240323 0.919969 7 1 0 1.241448 0.833087 0.823021 8 1 0 -1.098882 0.916002 -0.251968 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4783968 17.4988432 17.4976630 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 40.4351505057 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: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.796103 -0.605161 0.000102 0.000115 Ang= -74.48 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) = -83.2246882078 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 5 0.000011343 -0.000233397 -0.000421737 2 1 0.000019293 0.000116426 0.000076163 3 1 -0.000158774 0.000036428 0.000404142 4 7 -0.000133241 0.000067290 -0.000054782 5 1 0.000056249 -0.000031467 0.000031854 6 1 0.000036067 -0.000010255 0.000004113 7 1 0.000017450 0.000074071 -0.000029927 8 1 0.000151613 -0.000019095 -0.000009825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421737 RMS 0.000144923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435609 RMS 0.000098787 Search for a local minimum. Step number 11 out of a maximum of 39 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 6 7 8 9 10 11 DE= -5.67D-06 DEPred=-4.95D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 3.3562D+00 4.2043D-02 Trust test= 1.14D+00 RLast= 1.40D-02 DXMaxT set to 2.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00229 0.03864 0.04257 0.04492 0.05521 Eigenvalues --- 0.05636 0.12815 0.15453 0.16114 0.16601 Eigenvalues --- 0.17418 0.25641 0.29383 0.47781 0.48029 Eigenvalues --- 0.55652 0.58177 0.75390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.84821034D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23584 -0.27460 0.03876 Iteration 1 RMS(Cart)= 0.00055188 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28537 0.00014 -0.00016 0.00027 0.00012 2.28549 R2 2.28815 -0.00044 -0.00049 -0.00063 -0.00112 2.28703 R3 3.15223 -0.00010 0.00019 -0.00048 -0.00029 3.15194 R4 2.28643 -0.00008 -0.00031 -0.00006 -0.00038 2.28605 R5 1.92481 -0.00005 -0.00011 -0.00007 -0.00018 1.92462 R6 1.92469 -0.00001 0.00002 -0.00005 -0.00003 1.92466 R7 1.92488 -0.00008 -0.00015 -0.00010 -0.00025 1.92464 A1 1.98746 0.00001 0.00023 -0.00031 -0.00009 1.98738 A2 1.82621 -0.00005 0.00048 -0.00064 -0.00016 1.82606 A3 1.98807 -0.00001 -0.00105 0.00034 -0.00071 1.98736 A4 1.82468 0.00002 0.00038 -0.00012 0.00026 1.82494 A5 1.82527 0.00004 0.00001 0.00051 0.00052 1.82579 A6 1.93784 -0.00003 0.00007 -0.00008 -0.00001 1.93783 A7 1.93718 -0.00001 -0.00024 0.00007 -0.00017 1.93701 A8 1.93997 -0.00016 -0.00041 -0.00096 -0.00138 1.93860 A9 1.88211 0.00004 0.00022 0.00033 0.00055 1.88267 A10 1.88215 0.00008 0.00030 0.00030 0.00060 1.88275 A11 1.88215 0.00008 0.00009 0.00040 0.00050 1.88264 A12 3.97553 0.00000 -0.00083 0.00003 -0.00080 3.97473 A13 3.96441 0.00001 0.00064 -0.00028 0.00035 3.96477 D1 1.04804 -0.00001 0.00027 -0.00074 -0.00047 1.04757 D2 3.14131 0.00002 0.00044 -0.00033 0.00011 3.14142 D3 -1.04714 0.00000 0.00012 -0.00042 -0.00030 -1.04744 D4 -1.04624 -0.00001 -0.00037 -0.00004 -0.00041 -1.04665 D5 1.04704 0.00002 -0.00020 0.00036 0.00016 1.04720 D6 -3.14142 0.00001 -0.00052 0.00027 -0.00025 3.14152 D7 -3.13992 -0.00002 -0.00070 -0.00041 -0.00111 -3.14103 D8 -1.04665 0.00000 -0.00053 0.00000 -0.00053 -1.04718 D9 1.04808 -0.00001 -0.00085 -0.00009 -0.00094 1.04714 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001991 0.001800 NO RMS Displacement 0.000552 0.001200 YES Predicted change in Energy=-4.852090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.437683 -0.634580 0.206663 2 1 0 1.773654 0.372947 0.785218 3 1 0 1.905967 -0.740646 -0.904261 4 7 0 -0.200747 -0.449361 -0.044822 5 1 0 -0.393047 0.378212 -0.606444 6 1 0 -0.588219 -1.255073 -0.532680 7 1 0 1.532180 -1.637926 0.875848 8 1 0 -0.697912 -0.350121 0.838507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209427 0.000000 3 H 1.210245 2.027791 0.000000 4 N 1.667933 2.294213 2.293845 0.000000 5 H 2.244652 2.575140 2.574103 1.018467 0.000000 6 H 2.244085 3.156857 2.573649 1.018485 1.646558 7 H 1.209728 2.027347 2.028206 2.294200 3.157293 8 H 2.245197 2.575715 3.157520 1.018475 1.646600 6 7 8 6 H 0.000000 7 H 2.574222 0.000000 8 H 1.646549 2.575489 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 5 0 0.936718 0.000120 -0.000083 2 1 0 1.242078 0.295693 -1.132384 3 1 0 1.241028 -1.129398 0.310201 4 7 0 -0.731215 0.000077 -0.000067 5 1 0 -1.096682 -0.676713 -0.667650 6 1 0 -1.095904 -0.240272 0.920012 7 1 0 1.241845 0.833054 0.822450 8 1 0 -1.097448 0.916496 -0.251743 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938965 17.5032175 17.5019389 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 40.4399140128 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: "H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000012 0.000092 Ang= -0.01 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) = -83.2246888646 A.U. after 6 cycles NFock= 6 Conv=0.64D-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 5 0.000007834 -0.000081100 -0.000244563 2 1 0.000013043 0.000122656 0.000057539 3 1 -0.000058715 0.000001992 0.000181627 4 7 0.000015973 -0.000049977 -0.000012491 5 1 0.000015527 0.000007303 0.000002765 6 1 -0.000004329 0.000015842 0.000004649 7 1 -0.000018775 -0.000020650 -0.000010176 8 1 0.000029442 0.000003934 0.000020651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244563 RMS 0.000072775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189619 RMS 0.000048367 Search for a local minimum. Step number 12 out of a maximum of 39 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 6 7 8 9 10 11 12 DE= -6.57D-07 DEPred=-4.85D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 3.01D-03 DXMaxT set to 2.00D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00229 0.04018 0.04320 0.04428 0.05351 Eigenvalues --- 0.05636 0.11491 0.14393 0.16137 0.16736 Eigenvalues --- 0.17951 0.25448 0.29608 0.45015 0.47835 Eigenvalues --- 0.48890 0.57699 0.75685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.27729062D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53405 -0.57974 0.03263 0.01306 Iteration 1 RMS(Cart)= 0.00038230 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28549 0.00013 0.00012 0.00023 0.00035 2.28584 R2 2.28703 -0.00019 -0.00051 -0.00016 -0.00068 2.28635 R3 3.15194 -0.00006 -0.00041 0.00011 -0.00030 3.15164 R4 2.28605 0.00001 -0.00014 0.00007 -0.00007 2.28598 R5 1.92462 0.00000 -0.00005 0.00002 -0.00003 1.92459 R6 1.92466 -0.00001 -0.00002 -0.00002 -0.00004 1.92462 R7 1.92464 0.00000 -0.00010 0.00005 -0.00004 1.92460 A1 1.98738 0.00000 -0.00021 0.00026 0.00005 1.98743 A2 1.82606 -0.00003 0.00001 -0.00026 -0.00025 1.82581 A3 1.98736 0.00002 0.00004 -0.00003 0.00001 1.98737 A4 1.82494 0.00005 0.00010 0.00035 0.00045 1.82539 A5 1.82579 -0.00003 0.00022 -0.00026 -0.00003 1.82576 A6 1.93783 -0.00002 -0.00006 -0.00009 -0.00015 1.93768 A7 1.93701 0.00003 -0.00002 0.00031 0.00029 1.93730 A8 1.93860 -0.00005 -0.00061 -0.00016 -0.00077 1.93783 A9 1.88267 0.00000 0.00024 -0.00001 0.00023 1.88290 A10 1.88275 0.00002 0.00024 -0.00006 0.00018 1.88293 A11 1.88264 0.00001 0.00025 0.00000 0.00025 1.88289 A12 3.97473 0.00002 -0.00017 0.00023 0.00006 3.97480 A13 3.96477 0.00000 0.00032 -0.00009 0.00022 3.96499 D1 1.04757 -0.00001 -0.00028 0.00001 -0.00027 1.04730 D2 3.14142 0.00000 -0.00003 0.00015 0.00011 3.14153 D3 -1.04744 0.00001 -0.00014 0.00025 0.00011 -1.04733 D4 -1.04665 -0.00001 -0.00009 -0.00033 -0.00042 -1.04707 D5 1.04720 0.00000 0.00015 -0.00019 -0.00004 1.04716 D6 3.14152 0.00000 0.00005 -0.00009 -0.00004 3.14148 D7 -3.14103 -0.00001 -0.00013 -0.00026 -0.00039 -3.14142 D8 -1.04718 0.00000 0.00011 -0.00012 -0.00001 -1.04719 D9 1.04714 0.00001 0.00001 -0.00002 -0.00001 1.04713 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001308 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.362458D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2094 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.2102 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.6679 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0185 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0185 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8682 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.6254 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.8672 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5615 -DE/DX = 0.0001 ! ! A5 A(4,1,7) 104.6101 -DE/DX = 0.0 ! ! A6 A(1,4,5) 111.0296 -DE/DX = 0.0 ! ! A7 A(1,4,6) 110.9826 -DE/DX = 0.0 ! ! A8 A(1,4,8) 111.0734 -DE/DX = 0.0 ! ! A9 A(5,4,6) 107.8688 -DE/DX = 0.0 ! ! A10 A(5,4,8) 107.8737 -DE/DX = 0.0 ! ! A11 A(6,4,8) 107.8674 -DE/DX = 0.0 ! ! A12 L(3,1,7,2,-1) 227.7355 -DE/DX = 0.0 ! ! A13 L(3,1,7,2,-2) 227.1643 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 60.0214 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.99 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -60.014 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -59.9687 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 60.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) 179.996 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -179.9678 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -59.9991 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 59.9969 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.437683 -0.634580 0.206663 2 1 0 1.773654 0.372947 0.785218 3 1 0 1.905967 -0.740646 -0.904261 4 7 0 -0.200747 -0.449361 -0.044822 5 1 0 -0.393047 0.378212 -0.606444 6 1 0 -0.588219 -1.255073 -0.532680 7 1 0 1.532180 -1.637926 0.875848 8 1 0 -0.697912 -0.350121 0.838507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209427 0.000000 3 H 1.210245 2.027791 0.000000 4 N 1.667933 2.294213 2.293845 0.000000 5 H 2.244652 2.575140 2.574103 1.018467 0.000000 6 H 2.244085 3.156857 2.573649 1.018485 1.646558 7 H 1.209728 2.027347 2.028206 2.294200 3.157293 8 H 2.245197 2.575715 3.157520 1.018475 1.646600 6 7 8 6 H 0.000000 7 H 2.574222 0.000000 8 H 1.646549 2.575489 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 5 0 0.936718 0.000120 -0.000083 2 1 0 1.242078 0.295693 -1.132384 3 1 0 1.241028 -1.129398 0.310201 4 7 0 -0.731215 0.000077 -0.000067 5 1 0 -1.096682 -0.676713 -0.667650 6 1 0 -1.095904 -0.240272 0.920012 7 1 0 1.241845 0.833054 0.822450 8 1 0 -1.097448 0.916496 -0.251743 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938965 17.5032175 17.5019389 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67456 -0.94744 -0.54789 -0.54788 Alpha occ. eigenvalues -- -0.50380 -0.34684 -0.26702 -0.26698 Alpha virt. eigenvalues -- 0.02815 0.10584 0.10585 0.18572 0.22063 Alpha virt. eigenvalues -- 0.22075 0.24965 0.45494 0.45502 0.47857 Alpha virt. eigenvalues -- 0.65290 0.65295 0.66862 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80141 0.88741 0.95658 0.95669 0.99963 Alpha virt. eigenvalues -- 1.18490 1.18504 1.44157 1.54899 1.54910 Alpha virt. eigenvalues -- 1.66086 1.76069 1.76132 2.00523 2.08660 Alpha virt. eigenvalues -- 2.18105 2.18121 2.27038 2.27044 2.29446 Alpha virt. eigenvalues -- 2.44319 2.44336 2.44823 2.69173 2.69218 Alpha virt. eigenvalues -- 2.72463 2.90666 2.90678 3.04071 3.16374 Alpha virt. eigenvalues -- 3.21877 3.21947 3.40192 3.40199 3.63697 Alpha virt. eigenvalues -- 4.11351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582080 0.417474 0.417261 0.182898 -0.017538 -0.017558 2 H 0.417474 0.766406 -0.020039 -0.027533 -0.001440 0.003398 3 H 0.417261 -0.020039 0.766994 -0.027588 -0.001440 -0.001441 4 N 0.182898 -0.027533 -0.027588 6.475705 0.338536 0.338554 5 H -0.017538 -0.001440 -0.001440 0.338536 0.418926 -0.021356 6 H -0.017558 0.003398 -0.001441 0.338554 -0.021356 0.418907 7 H 0.417396 -0.020052 -0.020024 -0.027542 0.003400 -0.001442 8 H -0.017527 -0.001439 0.003408 0.338484 -0.021363 -0.021362 7 8 1 B 0.417396 -0.017527 2 H -0.020052 -0.001439 3 H -0.020024 0.003408 4 N -0.027542 0.338484 5 H 0.003400 -0.021363 6 H -0.001442 -0.021362 7 H 0.766590 -0.001437 8 H -0.001437 0.419015 Mulliken charges: 1 1 B 0.035513 2 H -0.116775 3 H -0.117130 4 N -0.591514 5 H 0.302274 6 H 0.302299 7 H -0.116889 8 H 0.302222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315281 4 N 0.315281 Electronic spatial extent (au): = 117.9326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5648 Y= 0.0007 Z= 0.0000 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1074 YY= -15.5749 ZZ= -15.5729 XY= 0.0010 XZ= -0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3557 YY= 0.1768 ZZ= 0.1788 XY= 0.0010 XZ= -0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3890 YYY= 1.1068 ZZZ= 1.1452 XYY= -8.1086 XXY= 0.0045 XXZ= -0.0037 XZZ= -8.1047 YZZ= -1.1021 YYZ= -1.1471 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6979 YYYY= -34.2979 ZZZZ= -34.2731 XXXY= -0.0010 XXXZ= 0.0025 YYYX= -0.5382 YYYZ= 0.0018 ZZZX= -0.5684 ZZZY= -0.0002 XXYY= -23.5181 XXZZ= -23.5172 YYZZ= -11.4286 XXYZ= 0.0007 YYXZ= 0.5639 ZZXY= 0.5451 N-N= 4.043991401281D+01 E-N=-2.729674011536D+02 KE= 8.236778647435D+01 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|EMW15|15- May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||NH3BH3 Optimisation||0,1|B,1.4376825753,-0.6345803577,0.206662 9966|H,1.773654039,0.3729469658,0.7852184949|H,1.9059668162,-0.7406457 939,-0.9042611444|N,-0.20074677,-0.44936098,-0.0448215347|H,-0.3930473 569,0.3782119443,-0.6064436351|H,-0.5882187803,-1.2550729378,-0.532680 2173|H,1.5321797356,-1.6379260418,0.8758483503|H,-0.6979120189,-0.3501 211389,0.8385066397||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889 |RMSD=6.423e-009|RMSF=7.277e-005|Dipole=-2.1506871,0.2430859,-0.329758 4|Quadrupole=-0.2507388,0.1280787,0.1226601,0.0434695,-0.0578891,0.006 6173|PG=C01 [X(B1H6N1)]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 7 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 17:03:36 2018.