Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3728. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.61551 0.42972 -0.23072 H -1.94884 -0.04153 -1.04731 H -1.94884 -0.04185 0.58568 B -0.03551 0.42972 -0.23072 H 0.55449 -0.59219 -0.22874 H 0.55449 1.45162 -0.23271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(4,5) 1.18 estimate D2E/DX2 ! ! R5 R(4,6) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.1222 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 119.8778 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.8778 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -120.1222 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.615511 0.429716 -0.230724 2 1 0 -1.948844 -0.041531 -1.047312 3 1 0 -1.948844 -0.041847 0.585682 4 5 0 -0.035511 0.429716 -0.230724 5 1 0 0.554489 -0.592192 -0.228742 6 1 0 0.554489 1.451624 -0.232705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 B 1.580000 2.133010 2.133010 0.000000 5 H 2.398583 2.690718 2.689394 1.180000 0.000000 6 H 2.398583 3.026511 3.027687 1.180000 2.043820 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.715421 -0.121888 -0.000490 2 1 0 -1.088634 0.315163 0.817861 3 1 0 -1.088685 0.322020 -0.815118 4 5 0 0.858539 0.016136 0.000041 5 1 0 1.357012 1.085677 0.002337 6 1 0 1.535555 -0.950325 -0.001859 --------------------------------------------------------------------- Rotational constants (GHZ): 132.5306898 21.7173119 20.7151663 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 30.5109262023 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.61D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -81.9889909597 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29792 -6.78754 -0.83369 -0.50155 -0.47123 Alpha occ. eigenvalues -- -0.38234 -0.35622 -0.22947 Alpha virt. eigenvalues -- -0.05358 0.08698 0.16692 0.17798 0.20962 Alpha virt. eigenvalues -- 0.24109 0.41442 0.42650 0.45396 0.51103 Alpha virt. eigenvalues -- 0.72966 0.74134 0.87308 0.88484 0.90873 Alpha virt. eigenvalues -- 0.91155 0.93139 1.15839 1.20325 1.25458 Alpha virt. eigenvalues -- 1.51613 1.54564 1.60930 1.69997 1.78507 Alpha virt. eigenvalues -- 1.99391 2.20452 2.26248 2.32341 2.35352 Alpha virt. eigenvalues -- 2.42090 2.45653 2.58212 2.68321 2.72310 Alpha virt. eigenvalues -- 2.95504 3.12152 3.27228 3.31774 3.45335 Alpha virt. eigenvalues -- 3.51378 4.01506 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.658936 0.336773 0.336736 0.418713 -0.045308 -0.036835 2 H 0.336773 0.470453 -0.024589 -0.027761 -0.001545 0.003181 3 H 0.336736 -0.024589 0.470603 -0.027803 -0.001581 0.003192 4 B 0.418713 -0.027761 -0.027803 3.584276 0.363948 0.386177 5 H -0.045308 -0.001545 -0.001581 0.363948 0.809420 -0.059652 6 H -0.036835 0.003181 0.003192 0.386177 -0.059652 0.759024 Mulliken charges: 1 1 N -0.669014 2 H 0.243489 3 H 0.243443 4 B 0.302451 5 H -0.065282 6 H -0.055086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.182083 4 B 0.182083 Electronic spatial extent (au): = 93.3913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2001 Y= 1.3591 Z= 0.0059 Tot= 1.3738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.3780 YY= -15.8388 ZZ= -11.0463 XY= -1.9354 XZ= -0.0084 YZ= -0.0150 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6236 YY= -2.0844 ZZ= 2.7081 XY= -1.9354 XZ= -0.0084 YZ= -0.0150 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.4178 YYY= 0.8125 ZZZ= 0.0103 XYY= -2.2308 XXY= 1.8186 XXZ= 0.0081 XZZ= -2.7669 YZZ= 0.7761 YYZ= -0.0021 XYZ= 0.0072 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.9178 YYYY= -30.4436 ZZZZ= -14.3032 XXXY= -3.4349 XXXZ= -0.0144 YYYX= -2.0637 YYYZ= -0.0153 ZZZX= -0.0151 ZZZY= -0.0172 XXYY= -21.4858 XXZZ= -14.7203 YYZZ= -7.5930 XXYZ= -0.0165 YYXZ= 0.0017 ZZXY= -1.1390 N-N= 3.051092620229D+01 E-N=-2.511796450253D+02 KE= 8.115693702510D+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 7 0.061547234 0.030489782 0.000042737 2 1 -0.006849995 -0.013179386 -0.009494206 3 1 -0.006817705 -0.013283593 0.009443989 4 5 -0.056081109 -0.002831009 -0.000007175 5 1 0.006411436 -0.008097111 0.000072824 6 1 0.001790139 0.006901316 -0.000058170 ------------------------------------------------------------------- Cartesian Forces: Max 0.061547234 RMS 0.021923085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047877982 RMS 0.014344799 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.25250 R4 0.00000 0.00000 0.00000 0.26185 R5 0.00000 0.00000 0.00000 0.00000 0.26185 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.00230 0.05082 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25250 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 RFO step: Lambda=-1.17431836D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05988490 RMS(Int)= 0.00149460 Iteration 2 RMS(Cart)= 0.00137346 RMS(Int)= 0.00067907 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00067907 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00067907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01625 0.00000 0.03325 0.03325 1.92297 R2 1.88973 0.01625 0.00000 0.03325 0.03325 1.92297 R3 2.98577 -0.04788 0.00000 -0.18119 -0.18119 2.80458 R4 2.22988 0.01022 0.00000 0.03736 0.03736 2.26723 R5 2.22988 0.00687 0.00000 0.02511 0.02511 2.25499 A1 1.91063 -0.00583 0.00000 -0.07384 -0.07565 1.83498 A2 1.91063 -0.00003 0.00000 -0.02016 -0.02094 1.88969 A3 1.91063 -0.00010 0.00000 -0.02054 -0.02132 1.88931 A4 2.09440 0.00364 0.00000 0.02118 0.02118 2.11557 A5 2.09440 -0.00393 0.00000 -0.02289 -0.02289 2.07150 A6 2.09440 0.00029 0.00000 0.00171 0.00171 2.09611 D1 -1.04933 0.00355 0.00000 0.05377 0.05300 -0.99633 D2 2.09226 0.00357 0.00000 0.05461 0.05383 2.14610 D3 1.04506 -0.00366 0.00000 -0.06158 -0.06081 0.98426 D4 -2.09653 -0.00365 0.00000 -0.06075 -0.05997 -2.15650 Item Value Threshold Converged? Maximum Force 0.047878 0.000450 NO RMS Force 0.014345 0.000300 NO Maximum Displacement 0.095636 0.001800 NO RMS Displacement 0.059973 0.001200 NO Predicted change in Energy=-6.183256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.569657 0.469074 -0.230187 2 1 0 -1.903655 -0.049955 -1.039231 3 1 0 -1.902760 -0.053617 0.576865 4 5 0 -0.086119 0.427563 -0.230767 5 1 0 0.506692 -0.615511 -0.227081 6 1 0 0.515768 1.457931 -0.234123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.017593 0.000000 3 H 1.017593 1.616100 0.000000 4 B 1.484119 2.045745 2.045480 0.000000 5 H 2.342555 2.605613 2.601445 1.199768 0.000000 6 H 2.307998 2.962352 2.965090 1.193288 2.073474 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.673503 -0.136431 -0.001318 2 1 0 -1.046445 0.349029 0.811540 3 1 0 -1.046052 0.365203 -0.804479 4 5 0 0.802409 0.019419 0.000264 5 1 0 1.312969 1.105122 0.004875 6 1 0 1.482006 -0.961431 -0.004030 --------------------------------------------------------------------- Rotational constants (GHZ): 128.1113615 24.1287426 22.7056817 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3020190882 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.42D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001901 0.000032 -0.000723 Ang= -0.23 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -81.9962626254 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0096 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 7 0.012370305 0.009672513 0.000125988 2 1 -0.003126863 -0.004622388 -0.000800083 3 1 -0.003062983 -0.004894917 0.000650787 4 5 -0.012487683 -0.000078667 0.000051727 5 1 0.003425001 -0.000965542 0.000128282 6 1 0.002882223 0.000889000 -0.000156700 ------------------------------------------------------------------- Cartesian Forces: Max 0.012487683 RMS 0.005216959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006172038 RMS 0.002971175 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.27D-03 DEPred=-6.18D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 5.0454D-01 7.2036D-01 Trust test= 1.18D+00 RLast= 2.40D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46986 R2 -0.00704 0.46983 R3 0.01208 0.01214 0.24558 R4 -0.00415 -0.00416 0.00683 0.25940 R5 -0.00345 -0.00346 0.00684 -0.00206 0.26021 A1 0.01509 0.01509 -0.04239 0.00928 0.00633 A2 0.00251 0.00251 -0.00606 0.00152 0.00112 A3 0.00271 0.00271 -0.00669 0.00165 0.00120 A4 -0.00304 -0.00305 0.00785 -0.00186 -0.00132 A5 -0.00130 -0.00130 0.00719 -0.00088 -0.00032 A6 0.00435 0.00434 -0.01504 0.00274 0.00164 D1 0.00251 0.00251 -0.00866 0.00158 0.00095 D2 0.00257 0.00256 -0.00884 0.00161 0.00097 D3 -0.00232 -0.00232 0.00802 -0.00146 -0.00088 D4 -0.00227 -0.00227 0.00784 -0.00143 -0.00086 A1 A2 A3 A4 A5 A1 0.14713 A2 -0.00333 0.15932 A3 -0.00341 -0.00071 0.15925 A4 0.00344 0.00076 0.00079 0.15917 A5 -0.00308 -0.00015 -0.00022 0.00037 0.16153 A6 -0.00036 -0.00061 -0.00057 0.00046 -0.00189 D1 -0.00024 -0.00035 -0.00033 0.00027 -0.00108 D2 -0.00025 -0.00036 -0.00034 0.00028 -0.00111 D3 0.00020 0.00032 0.00031 -0.00025 0.00101 D4 0.00019 0.00032 0.00030 -0.00024 0.00099 A6 D1 D2 D3 D4 A6 0.16143 D1 0.00081 0.00276 D2 0.00083 0.00047 0.00278 D3 -0.00076 -0.00043 -0.00044 0.00271 D4 -0.00075 -0.00042 -0.00043 0.00040 0.00269 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.05329 0.15363 0.16000 Eigenvalues --- 0.16000 0.16128 0.24575 0.26178 0.26379 Eigenvalues --- 0.46468 0.47688 RFO step: Lambda=-4.08560181D-04 EMin= 2.29931376D-03 Quartic linear search produced a step of 0.17920. Iteration 1 RMS(Cart)= 0.02573350 RMS(Int)= 0.00070664 Iteration 2 RMS(Cart)= 0.00060638 RMS(Int)= 0.00013230 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00013230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92297 0.00402 0.00596 0.00447 0.01043 1.93340 R2 1.92297 0.00403 0.00596 0.00450 0.01046 1.93343 R3 2.80458 -0.00617 -0.03247 0.00416 -0.02831 2.77627 R4 2.26723 0.00253 0.00669 0.00465 0.01134 2.27858 R5 2.25499 0.00222 0.00450 0.00545 0.00995 2.26494 A1 1.83498 -0.00412 -0.01356 -0.03360 -0.04751 1.78748 A2 1.88969 0.00174 -0.00375 0.00847 0.00457 1.89427 A3 1.88931 0.00159 -0.00382 0.00743 0.00346 1.89277 A4 2.11557 0.00224 0.00380 0.01212 0.01587 2.13145 A5 2.07150 0.00119 -0.00410 0.01339 0.00925 2.08075 A6 2.09611 -0.00342 0.00031 -0.02549 -0.02523 2.07088 D1 -0.99633 0.00145 0.00950 -0.02216 -0.01281 -1.00914 D2 2.14610 0.00141 0.00965 -0.03906 -0.02957 2.11653 D3 0.98426 -0.00169 -0.01090 -0.05337 -0.06411 0.92014 D4 -2.15650 -0.00172 -0.01075 -0.07027 -0.08087 -2.23737 Item Value Threshold Converged? Maximum Force 0.006172 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.056734 0.001800 NO RMS Displacement 0.025749 0.001200 NO Predicted change in Energy=-4.827972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.563983 0.481327 -0.220837 2 1 0 -1.908910 -0.035680 -1.033539 3 1 0 -1.905945 -0.083639 0.560615 4 5 0 -0.095727 0.430478 -0.223768 5 1 0 0.509730 -0.612171 -0.210050 6 1 0 0.525104 1.455171 -0.256944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.023110 0.000000 3 H 1.023129 1.594878 0.000000 4 B 1.469139 2.039771 2.038740 0.000000 5 H 2.344384 2.619216 2.590126 1.205771 0.000000 6 H 2.305203 2.958067 2.991043 1.198552 2.067931 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.667187 -0.141802 -0.011352 2 1 0 -1.049108 0.300680 0.828351 3 1 0 -1.052510 0.438753 -0.760535 4 5 0 0.792934 0.020435 -0.001714 5 1 0 1.317201 1.105257 0.045069 6 1 0 1.490058 -0.954250 -0.024849 --------------------------------------------------------------------- Rotational constants (GHZ): 128.3078888 24.4381361 22.9076323 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3815895012 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.40D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 -0.025345 -0.000190 -0.000906 Ang= -2.91 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -81.9968454182 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0096 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 7 -0.000120153 0.002253624 0.001809273 2 1 -0.000578985 0.000232450 -0.000701010 3 1 -0.000181668 -0.002101080 -0.000556562 4 5 -0.000877423 -0.000401077 -0.001731365 5 1 0.001014310 0.000294093 0.001815507 6 1 0.000743919 -0.000278011 -0.000635842 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253624 RMS 0.001139674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002147912 RMS 0.000944749 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.83D-04 DEPred=-4.83D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.8183D-01 Trust test= 1.21D+00 RLast= 1.27D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47252 R2 -0.00550 0.47029 R3 -0.01125 -0.00861 0.32561 R4 -0.00096 -0.00171 -0.01094 0.26239 R5 -0.00054 -0.00119 -0.00899 0.00063 0.26261 A1 0.02103 0.02203 -0.03423 0.01148 0.00816 A2 0.00446 0.00413 -0.01510 0.00317 0.00257 A3 0.01188 0.01126 -0.03217 0.00808 0.00682 A4 -0.00573 -0.00611 0.00547 -0.00295 -0.00224 A5 -0.00378 -0.00393 0.00809 -0.00216 -0.00145 A6 0.00950 0.01003 -0.01346 0.00510 0.00367 D1 0.02003 0.01915 -0.05158 0.01344 0.01131 D2 0.01228 0.01175 -0.03322 0.00824 0.00677 D3 0.00337 0.00325 -0.00321 0.00216 0.00227 D4 -0.00439 -0.00415 0.01515 -0.00304 -0.00228 A1 A2 A3 A4 A5 A1 0.13121 A2 -0.00282 0.16012 A3 -0.00941 0.00222 0.16608 A4 0.00998 0.00047 0.00297 0.15649 A5 0.00150 -0.00070 0.00025 -0.00146 0.16030 A6 -0.01151 0.00023 -0.00326 0.00499 0.00118 D1 -0.01455 0.00501 0.01048 0.00564 0.00088 D2 -0.00790 0.00266 0.00593 0.00313 -0.00011 D3 -0.00575 0.00187 0.00258 0.00206 0.00208 D4 0.00090 -0.00048 -0.00196 -0.00045 0.00110 A6 D1 D2 D3 D4 A6 0.15381 D1 -0.00658 0.01871 D2 -0.00306 0.00986 0.00829 D3 -0.00417 0.00228 0.00126 0.00272 D4 -0.00064 -0.00426 -0.00262 -0.00060 0.00335 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00245 0.06181 0.14648 0.15998 Eigenvalues --- 0.16062 0.16696 0.26022 0.26194 0.33630 Eigenvalues --- 0.47009 0.47720 RFO step: Lambda=-2.29129864D-03 EMin= 1.14621908D-03 Quartic linear search produced a step of 0.59537. Iteration 1 RMS(Cart)= 0.09197755 RMS(Int)= 0.11973243 Iteration 2 RMS(Cart)= 0.06374776 RMS(Int)= 0.04266149 Iteration 3 RMS(Cart)= 0.03156767 RMS(Int)= 0.00463107 Iteration 4 RMS(Cart)= 0.00110818 RMS(Int)= 0.00450157 Iteration 5 RMS(Cart)= 0.00000223 RMS(Int)= 0.00450157 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00450157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93340 0.00063 0.00621 0.02561 0.03181 1.96521 R2 1.93343 0.00080 0.00623 0.02609 0.03232 1.96575 R3 2.77627 0.00090 -0.01685 -0.07127 -0.08812 2.68815 R4 2.27858 0.00028 0.00675 0.02732 0.03407 2.31265 R5 2.26494 0.00016 0.00592 0.02268 0.02860 2.29354 A1 1.78748 -0.00065 -0.02828 -0.10640 -0.13521 1.65226 A2 1.89427 0.00052 0.00272 0.00879 0.01132 1.90559 A3 1.89277 -0.00057 0.00206 -0.00148 0.00038 1.89316 A4 2.13145 0.00095 0.00945 0.04080 0.04038 2.17182 A5 2.08075 0.00041 0.00551 0.01918 0.01478 2.09553 A6 2.07088 -0.00134 -0.01502 -0.05612 -0.08132 1.98956 D1 -1.00914 -0.00137 -0.00763 -0.43158 -0.43842 -1.44757 D2 2.11653 -0.00023 -0.01760 -0.14437 -0.16323 1.95330 D3 0.92014 -0.00215 -0.03817 -0.55145 -0.58837 0.33178 D4 -2.23737 -0.00101 -0.04815 -0.26423 -0.31317 -2.55054 Item Value Threshold Converged? Maximum Force 0.002148 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.349521 0.001800 NO RMS Displacement 0.178664 0.001200 NO Predicted change in Energy=-1.990357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.539492 0.508132 -0.154645 2 1 0 -1.979413 0.122055 -1.014237 3 1 0 -1.866508 -0.263428 0.461666 4 5 0 -0.124698 0.420742 -0.273991 5 1 0 0.530135 -0.582719 -0.025092 6 1 0 0.540246 1.430703 -0.378225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.039945 0.000000 3 H 1.040231 1.529586 0.000000 4 B 1.422505 2.019194 2.010766 0.000000 5 H 2.343095 2.788000 2.466328 1.223802 0.000000 6 H 2.286139 2.909597 3.060712 1.213687 2.044180 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.646100 -0.132306 -0.087703 2 1 0 -1.087733 -0.070618 0.851786 3 1 0 -1.039744 0.769314 -0.425650 4 5 0 0.762452 0.013392 0.047482 5 1 0 1.342509 1.088012 0.127597 6 1 0 1.495407 -0.927523 -0.177223 --------------------------------------------------------------------- Rotational constants (GHZ): 128.7151958 25.6350803 23.5008005 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.6765385476 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.32D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990167 -0.139840 0.003744 0.000134 Ang= -16.08 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -81.9988030429 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0096 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 7 -0.035198266 -0.032464701 -0.004820719 2 1 0.002465265 0.021285856 0.000510101 3 1 0.008177216 0.007756787 -0.001318443 4 5 0.037427963 0.004035534 0.019905401 5 1 -0.007402861 0.003619995 -0.000755448 6 1 -0.005469318 -0.004233471 -0.013520892 ------------------------------------------------------------------- Cartesian Forces: Max 0.037427963 RMS 0.016694648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023738838 RMS 0.010331291 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.96D-03 DEPred=-1.99D-03 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-01 DXNew= 8.4853D-01 2.5132D+00 Trust test= 9.84D-01 RLast= 8.38D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.50885 R2 0.03041 0.50575 R3 -0.09574 -0.09255 0.51586 R4 0.02592 0.02489 -0.07291 0.28223 R5 0.01967 0.01881 -0.05543 0.01552 0.27380 A1 -0.01958 -0.01812 0.06023 -0.01857 -0.01443 A2 -0.02301 -0.02317 0.04666 -0.01696 -0.01252 A3 0.03282 0.03215 -0.07831 0.02335 0.01824 A4 0.01487 0.01441 -0.04024 0.01210 0.00903 A5 -0.00788 -0.00780 0.02007 -0.00541 -0.00394 A6 -0.01384 -0.01262 0.04664 -0.01268 -0.00981 D1 0.03922 0.03825 -0.09432 0.02747 0.02182 D2 0.08401 0.08284 -0.19730 0.06107 0.04642 D3 -0.02647 -0.02619 0.06690 -0.01998 -0.01439 D4 0.01831 0.01839 -0.03608 0.01362 0.01021 A1 A2 A3 A4 A5 A1 0.17662 A2 0.02789 0.18018 A3 -0.03283 -0.01275 0.17709 A4 -0.01305 -0.01436 0.01394 0.16740 A5 0.00608 0.00323 -0.00313 -0.00466 0.15978 A6 0.01457 0.01985 -0.01913 -0.01031 0.00150 D1 -0.03601 -0.00886 0.02076 0.01585 -0.00203 D2 -0.08810 -0.05065 0.04617 0.04284 -0.00927 D3 0.02761 0.02468 -0.01492 -0.01512 0.00516 D4 -0.02448 -0.01711 0.01048 0.01187 -0.00208 A6 D1 D2 D3 D4 A6 0.16332 D1 -0.02068 0.02827 D2 -0.05169 0.04693 0.14872 D3 0.01432 -0.01370 -0.05797 0.02715 D4 -0.01669 0.00725 0.04152 -0.01943 0.01714 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.03063 0.10510 0.14804 0.16063 Eigenvalues --- 0.16516 0.19639 0.26155 0.26195 0.42133 Eigenvalues --- 0.47687 0.86712 RFO step: Lambda=-4.30148137D-03 EMin= 6.57460091D-05 Quartic linear search produced a step of -0.03570. Iteration 1 RMS(Cart)= 0.09400507 RMS(Int)= 0.06695615 Iteration 2 RMS(Cart)= 0.05747842 RMS(Int)= 0.00259367 Iteration 3 RMS(Cart)= 0.00259396 RMS(Int)= 0.00015090 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00015085 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96521 -0.00936 -0.00114 0.02375 0.02262 1.98783 R2 1.96575 -0.00911 -0.00115 0.02440 0.02325 1.98900 R3 2.68815 0.02374 0.00315 -0.05855 -0.05540 2.63275 R4 2.31265 -0.00708 -0.00122 0.02463 0.02341 2.33606 R5 2.29354 -0.00536 -0.00102 0.02067 0.01965 2.31319 A1 1.65226 0.01052 0.00483 -0.09393 -0.08910 1.56316 A2 1.90559 0.00794 -0.00040 0.01787 0.01747 1.92306 A3 1.89316 -0.00617 -0.00001 -0.00288 -0.00289 1.89026 A4 2.17182 -0.00458 -0.00144 0.03707 0.03596 2.20778 A5 2.09553 0.00170 -0.00053 0.01871 0.01851 2.11405 A6 1.98956 0.00545 0.00290 -0.05829 -0.05505 1.93451 D1 -1.44757 -0.00653 0.01565 -0.29595 -0.28033 -1.72790 D2 1.95330 -0.01979 0.00583 -0.27531 -0.26945 1.68386 D3 0.33178 0.00611 0.02100 -0.39657 -0.37560 -0.04383 D4 -2.55054 -0.00715 0.01118 -0.37593 -0.36472 -2.91526 Item Value Threshold Converged? Maximum Force 0.023739 0.000450 NO RMS Force 0.010331 0.000300 NO Maximum Displacement 0.253063 0.001800 NO RMS Displacement 0.147977 0.001200 NO Predicted change in Energy=-3.052242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.522556 0.507641 -0.085836 2 1 0 -2.012934 0.255970 -0.981778 3 1 0 -1.870087 -0.386985 0.346247 4 5 0 -0.142539 0.407658 -0.248721 5 1 0 0.571704 -0.540634 0.095903 6 1 0 0.536681 1.391835 -0.510339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.051913 0.000000 3 H 1.052534 1.482378 0.000000 4 B 1.393189 2.014637 1.992452 0.000000 5 H 2.349008 2.911414 2.459395 1.236191 0.000000 6 H 2.280889 2.830721 3.112952 1.224087 2.025635 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.633827 -0.107333 -0.127426 2 1 0 -1.104394 -0.283830 0.796660 3 1 0 -1.049204 0.859610 -0.145117 4 5 0 0.743042 0.011094 0.049156 5 1 0 1.386972 1.063727 0.123223 6 1 0 1.488208 -0.943647 -0.128563 --------------------------------------------------------------------- Rotational constants (GHZ): 129.8522680 26.3705937 23.7704914 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.8510995989 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.28D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998206 -0.059801 0.001415 0.002554 Ang= -6.86 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -82.0016239366 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0098 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 7 -0.057867388 -0.059755560 -0.017359481 2 1 0.007742233 0.034422636 0.006184830 3 1 0.011548589 0.017754078 0.008322660 4 5 0.064113353 0.008904999 0.015103038 5 1 -0.014488736 0.005608499 -0.000343898 6 1 -0.011048051 -0.006934652 -0.011907149 ------------------------------------------------------------------- Cartesian Forces: Max 0.064113353 RMS 0.027881712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037333172 RMS 0.016221726 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.82D-03 DEPred=-3.05D-03 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 6.66D-01 DXNew= 1.4270D+00 1.9973D+00 Trust test= 9.24D-01 RLast= 6.66D-01 DXMaxT set to 1.43D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.48802 R2 0.00766 0.48157 R3 -0.03012 -0.02435 0.32708 R4 0.00969 0.00728 -0.02236 0.26960 R5 0.00629 0.00458 -0.01525 0.00517 0.26542 A1 0.00309 0.00716 -0.01385 -0.00082 0.00042 A2 0.00429 0.00401 -0.02570 0.00387 0.00352 A3 -0.00055 0.00110 -0.00116 -0.00174 -0.00015 A4 0.00960 0.00775 -0.01898 0.00783 0.00513 A5 0.00600 0.00507 -0.01179 0.00502 0.00369 A6 -0.00132 0.00155 0.00462 -0.00284 -0.00149 D1 0.03482 0.03147 -0.07021 0.02371 0.01788 D2 0.02465 0.02306 -0.03647 0.01567 0.01114 D3 -0.00929 -0.00763 0.01383 -0.00663 -0.00347 D4 -0.01947 -0.01604 0.04757 -0.01467 -0.01021 A1 A2 A3 A4 A5 A1 0.15233 A2 -0.00385 0.15477 A3 0.00765 0.00968 0.16738 A4 -0.00800 -0.00391 -0.00177 0.16726 A5 -0.01080 -0.00593 0.00056 0.00194 0.15840 A6 0.00133 0.00147 0.00499 -0.00781 -0.00856 D1 -0.03274 0.00472 -0.00233 0.01740 0.00770 D2 -0.01961 0.00724 -0.00806 0.02102 0.01295 D3 0.00876 0.00295 0.01099 -0.01050 -0.00560 D4 0.02190 0.00547 0.00526 -0.00688 -0.00036 A6 D1 D2 D3 D4 A6 0.15617 D1 -0.01953 0.03323 D2 -0.01223 0.01941 0.01776 D3 0.00385 -0.00948 -0.01053 0.01304 D4 0.01114 -0.02101 -0.01448 0.00970 0.01853 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00506 0.10562 0.15041 0.16049 Eigenvalues --- 0.16570 0.18125 0.26193 0.26234 0.34862 Eigenvalues --- 0.47660 0.51646 RFO step: Lambda=-2.63493101D-02 EMin= 1.32079838D-03 Quartic linear search produced a step of 0.08853. Iteration 1 RMS(Cart)= 0.07209970 RMS(Int)= 0.11447461 Iteration 2 RMS(Cart)= 0.05660618 RMS(Int)= 0.04379250 Iteration 3 RMS(Cart)= 0.03018065 RMS(Int)= 0.02152373 Iteration 4 RMS(Cart)= 0.00119478 RMS(Int)= 0.02148192 Iteration 5 RMS(Cart)= 0.00003168 RMS(Int)= 0.02148189 Iteration 6 RMS(Cart)= 0.00000124 RMS(Int)= 0.02148189 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.02148189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98783 -0.01711 0.00200 -0.01750 -0.01550 1.97233 R2 1.98900 -0.01548 0.00206 -0.01603 -0.01398 1.97503 R3 2.63275 0.03733 -0.00490 0.11808 0.11317 2.74592 R4 2.33606 -0.01277 0.00207 -0.02689 -0.02481 2.31125 R5 2.31319 -0.00916 0.00174 -0.02119 -0.01945 2.29374 A1 1.56316 0.02057 -0.00789 0.12292 0.11415 1.67731 A2 1.92306 0.00986 0.00155 0.10937 0.11060 2.03366 A3 1.89026 -0.00165 -0.00026 -0.04307 -0.04377 1.84649 A4 2.20778 -0.00935 0.00318 0.02035 -0.02312 2.18466 A5 2.11405 -0.00032 0.00164 0.05675 0.01156 2.12560 A6 1.93451 0.01168 -0.00487 0.04838 -0.00550 1.92902 D1 -1.72790 -0.01437 -0.02482 0.05972 0.02840 -1.69950 D2 1.68386 -0.02606 -0.02385 -0.56792 -0.58601 1.09785 D3 -0.04383 0.01188 -0.03325 0.22198 0.18296 0.13914 D4 -2.91526 0.00019 -0.03229 -0.40566 -0.43144 2.93649 Item Value Threshold Converged? Maximum Force 0.037333 0.000450 NO RMS Force 0.016222 0.000300 NO Maximum Displacement 0.306952 0.001800 NO RMS Displacement 0.143319 0.001200 NO Predicted change in Energy=-2.007346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.563228 0.464733 -0.072145 2 1 0 -2.038594 0.375807 -0.997053 3 1 0 -1.847476 -0.473716 0.289560 4 5 0 -0.110227 0.459703 -0.086289 5 1 0 0.593064 -0.517112 0.130715 6 1 0 0.526730 1.326070 -0.649311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.043713 0.000000 3 H 1.045139 1.553573 0.000000 4 B 1.453078 2.134275 2.007627 0.000000 5 H 2.377975 2.999131 2.446089 1.223060 0.000000 6 H 2.333012 2.757682 3.123709 1.213795 2.002538 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.664552 -0.070970 -0.119306 2 1 0 -1.150623 -0.490569 0.703499 3 1 0 -1.013562 0.902771 0.030144 4 5 0 0.784193 0.012188 -0.044066 5 1 0 1.416500 1.004166 0.290662 6 1 0 1.478583 -0.980517 0.031163 --------------------------------------------------------------------- Rotational constants (GHZ): 130.7529371 24.8667428 22.2914306 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.2447770563 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.40D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998491 -0.054443 0.000237 0.007193 Ang= -6.30 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -82.0121322926 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0116 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 7 0.003330264 -0.053380639 -0.007565844 2 1 0.012067514 0.027673532 0.012838348 3 1 0.002659982 0.018220633 0.005368995 4 5 0.003761306 -0.002261697 -0.034327063 5 1 -0.011718511 0.007344620 0.018046138 6 1 -0.010100554 0.002403551 0.005639426 ------------------------------------------------------------------- Cartesian Forces: Max 0.053380639 RMS 0.018583344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027422209 RMS 0.013359195 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.05D-02 DEPred=-2.01D-02 R= 5.23D-01 TightC=F SS= 1.41D+00 RLast= 7.78D-01 DXNew= 2.4000D+00 2.3353D+00 Trust test= 5.23D-01 RLast= 7.78D-01 DXMaxT set to 2.34D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46153 R2 -0.01655 0.45960 R3 0.02852 0.02492 0.31606 R4 -0.00982 -0.01020 0.01108 0.25602 R5 -0.00770 -0.00791 0.00766 -0.00448 0.25858 A1 0.03047 0.03157 -0.05760 0.01797 0.01374 A2 0.01601 0.01379 -0.02617 0.01041 0.00798 A3 -0.00300 -0.00025 -0.01993 -0.00156 0.00020 A4 -0.01897 -0.01786 0.03066 -0.01209 -0.00903 A5 -0.00892 -0.00882 0.02801 -0.00653 -0.00465 A6 0.00223 0.00496 -0.00790 0.00016 0.00070 D1 0.01095 0.00884 0.00472 0.00431 0.00377 D2 0.00455 0.00617 -0.03257 0.00419 0.00328 D3 0.00279 0.00212 0.02260 -0.00064 0.00050 D4 -0.00361 -0.00055 -0.01469 -0.00076 0.00001 A1 A2 A3 A4 A5 A1 0.12642 A2 -0.01234 0.15505 A3 0.00675 0.00558 0.17208 A4 0.01960 0.00581 -0.00164 0.13802 A5 0.00559 0.00212 -0.00220 -0.01493 0.15038 A6 -0.00300 -0.00110 0.00626 -0.00345 -0.00683 D1 -0.00493 0.02001 -0.00903 -0.01088 -0.00449 D2 -0.00459 0.00742 -0.00165 0.00399 -0.00069 D3 0.00131 0.00522 0.00487 -0.00153 0.00323 D4 0.00165 -0.00737 0.01225 0.01334 0.00703 A6 D1 D2 D3 D4 A6 0.15588 D1 -0.01719 0.01580 D2 -0.00795 -0.00626 0.01639 D3 0.00083 0.00801 -0.01350 0.01816 D4 0.01008 -0.01175 0.00684 -0.00566 0.01523 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.04008 0.05188 0.13605 0.15992 Eigenvalues --- 0.16465 0.16948 0.25317 0.26197 0.32269 Eigenvalues --- 0.45795 0.47736 RFO step: Lambda=-2.25446427D-02 EMin= 2.56156756D-03 Quartic linear search produced a step of -0.14922. Iteration 1 RMS(Cart)= 0.08004543 RMS(Int)= 0.05816077 Iteration 2 RMS(Cart)= 0.04607074 RMS(Int)= 0.00624172 Iteration 3 RMS(Cart)= 0.00243639 RMS(Int)= 0.00565366 Iteration 4 RMS(Cart)= 0.00000736 RMS(Int)= 0.00565366 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00565366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97233 -0.01923 0.00231 -0.04783 -0.04552 1.92681 R2 1.97503 -0.01523 0.00209 -0.04284 -0.04076 1.93427 R3 2.74592 -0.01798 -0.01689 0.02784 0.01095 2.75687 R4 2.31125 -0.00940 0.00370 -0.04874 -0.04504 2.26621 R5 2.29374 -0.00620 0.00290 -0.03302 -0.03012 2.26362 A1 1.67731 0.01423 -0.01703 0.20312 0.17236 1.84967 A2 2.03366 -0.00207 -0.01650 0.12127 0.09719 2.13085 A3 1.84649 0.01036 0.00653 0.03443 0.03175 1.87824 A4 2.18466 -0.00477 0.00345 -0.04414 -0.04494 2.13972 A5 2.12560 -0.00492 -0.00172 0.00786 0.00187 2.12748 A6 1.92902 0.01432 0.00082 0.09003 0.08660 2.01561 D1 -1.69950 -0.02742 -0.00424 -0.47263 -0.48177 -2.18127 D2 1.09785 -0.00716 0.08745 -0.25085 -0.16821 0.92964 D3 0.13914 -0.00510 -0.02730 -0.15670 -0.17920 -0.04006 D4 2.93649 0.01516 0.06438 0.06507 0.13436 3.07085 Item Value Threshold Converged? Maximum Force 0.027422 0.000450 NO RMS Force 0.013359 0.000300 NO Maximum Displacement 0.245177 0.001800 NO RMS Displacement 0.122064 0.001200 NO Predicted change in Energy=-1.641658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.540065 0.383483 -0.122670 2 1 0 -2.112129 0.505549 -0.957822 3 1 0 -1.817793 -0.515568 0.280158 4 5 0 -0.082302 0.414367 -0.170508 5 1 0 0.597031 -0.479183 0.251659 6 1 0 0.515526 1.326837 -0.665341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.019626 0.000000 3 H 1.023570 1.631535 0.000000 4 B 1.458875 2.179077 2.019854 0.000000 5 H 2.334843 3.126034 2.415267 1.199228 0.000000 6 H 2.325911 2.768507 3.119745 1.197857 2.027126 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.658823 -0.038717 -0.099456 2 1 0 -1.229981 -0.638901 0.494845 3 1 0 -1.003093 0.913835 0.048258 4 5 0 0.795912 -0.003487 0.004558 5 1 0 1.406183 1.012675 0.186583 6 1 0 1.459091 -0.999155 -0.056282 --------------------------------------------------------------------- Rotational constants (GHZ): 136.2829385 25.0923117 21.9241531 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.4003953349 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.41D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999533 -0.030024 0.004149 0.003863 Ang= -3.50 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -82.0298115279 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0112 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 7 0.030719472 -0.032799350 -0.001555354 2 1 0.005154699 0.015945937 0.006174816 3 1 -0.004811165 0.006738693 -0.000680211 4 5 -0.019271256 0.008352835 -0.009725523 5 1 -0.006439650 0.000949407 0.009753018 6 1 -0.005352100 0.000812479 -0.003966746 ------------------------------------------------------------------- Cartesian Forces: Max 0.032799350 RMS 0.013182825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030695512 RMS 0.010734356 Search for a local minimum. Step number 7 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.77D-02 DEPred=-1.64D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.06D-01 DXNew= 3.9274D+00 1.8175D+00 Trust test= 1.08D+00 RLast= 6.06D-01 DXMaxT set to 2.34D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45141 R2 -0.02470 0.45304 R3 -0.00972 -0.00527 0.30780 R4 -0.01173 -0.01179 -0.00918 0.25692 R5 -0.00876 -0.00881 -0.00594 -0.00376 0.25914 A1 0.04154 0.04046 -0.02118 0.02057 0.01528 A2 0.01126 0.01005 -0.02761 0.00793 0.00632 A3 0.01894 0.01710 -0.00714 0.00929 0.00744 A4 -0.01209 -0.01239 0.04139 -0.00933 -0.00723 A5 0.00063 -0.00127 0.03327 -0.00178 -0.00148 A6 0.02933 0.02648 0.02683 0.01174 0.00831 D1 0.00996 0.00794 -0.02238 0.00636 0.00531 D2 0.00320 0.00513 -0.02740 0.00295 0.00242 D3 0.00066 0.00040 0.01301 -0.00089 0.00039 D4 -0.00610 -0.00242 0.00799 -0.00430 -0.00251 A1 A2 A3 A4 A5 A1 0.11452 A2 -0.00781 0.15482 A3 -0.01446 0.00738 0.16060 A4 0.01268 0.00719 -0.00870 0.13505 A5 -0.00363 0.00287 -0.00704 -0.01796 0.14834 A6 -0.02995 0.00341 -0.01766 -0.01429 -0.01709 D1 -0.00291 0.01672 0.00514 -0.00759 0.00172 D2 -0.00352 0.00803 -0.00401 0.00376 -0.00174 D3 0.00370 0.00404 0.01028 0.00009 0.00559 D4 0.00309 -0.00465 0.00113 0.01143 0.00212 A6 D1 D2 D3 D4 A6 0.11692 D1 -0.00294 0.01971 D2 -0.00943 -0.00815 0.01698 D3 0.00730 0.00807 -0.01391 0.01773 D4 0.00081 -0.01750 0.00893 -0.00655 0.02218 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03847 0.04833 0.12377 0.14865 Eigenvalues --- 0.16075 0.17016 0.25381 0.26195 0.31405 Eigenvalues --- 0.43745 0.47702 RFO step: Lambda=-1.75779249D-02 EMin= 1.94251198D-03 Quartic linear search produced a step of 0.89001. Iteration 1 RMS(Cart)= 0.10324567 RMS(Int)= 0.16662891 Iteration 2 RMS(Cart)= 0.07644019 RMS(Int)= 0.07655345 Iteration 3 RMS(Cart)= 0.05402726 RMS(Int)= 0.02034178 Iteration 4 RMS(Cart)= 0.00438182 RMS(Int)= 0.01973924 Iteration 5 RMS(Cart)= 0.00002916 RMS(Int)= 0.01973920 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.01973920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92681 -0.00604 -0.04051 0.01023 -0.03028 1.89653 R2 1.93427 -0.00488 -0.03627 0.01201 -0.02427 1.91000 R3 2.75687 -0.03070 0.00975 -0.16557 -0.15582 2.60105 R4 2.26621 -0.00092 -0.04008 0.02150 -0.01858 2.24763 R5 2.26362 -0.00041 -0.02681 0.01791 -0.00890 2.25472 A1 1.84967 0.00229 0.15340 -0.01114 0.09795 1.94762 A2 2.13085 -0.00346 0.08650 0.01528 0.06450 2.19535 A3 1.87824 0.01396 0.02826 0.13611 0.12557 2.00381 A4 2.13972 -0.00672 -0.04000 -0.01735 -0.07155 2.06817 A5 2.12748 -0.00322 0.00167 0.00091 -0.01161 2.11587 A6 2.01561 0.01006 0.07707 0.01357 0.07633 2.09194 D1 -2.18127 -0.01541 -0.42878 -0.30740 -0.74510 -2.92637 D2 0.92964 -0.01012 -0.14971 -0.42535 -0.58556 0.34408 D3 -0.04006 -0.00162 -0.15949 -0.18213 -0.33112 -0.37118 D4 3.07085 0.00367 0.11958 -0.30007 -0.17158 2.89927 Item Value Threshold Converged? Maximum Force 0.030696 0.000450 NO RMS Force 0.010734 0.000300 NO Maximum Displacement 0.400553 0.001800 NO RMS Displacement 0.217139 0.001200 NO Predicted change in Energy=-1.997236D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.457574 0.271506 -0.168761 2 1 0 -2.101170 0.717513 -0.796518 3 1 0 -1.805466 -0.623533 0.146591 4 5 0 -0.085780 0.374004 -0.215633 5 1 0 0.562109 -0.375530 0.442470 6 1 0 0.448150 1.271524 -0.792673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003601 0.000000 3 H 1.010728 1.665923 0.000000 4 B 1.376416 2.125375 2.020794 0.000000 5 H 2.207120 3.134148 2.398846 1.189396 0.000000 6 H 2.240778 2.608826 3.090671 1.193146 2.061881 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.610460 -0.007744 -0.061565 2 1 0 -1.211180 -0.786127 0.139612 3 1 0 -1.050245 0.871679 0.172479 4 5 0 0.763212 -0.007710 0.025308 5 1 0 1.334967 1.034048 -0.024666 6 1 0 1.383622 -1.026838 0.016993 --------------------------------------------------------------------- Rotational constants (GHZ): 139.2239393 27.9966604 23.5262725 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.4775548838 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.22D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 -0.019147 0.002692 -0.003757 Ang= -2.26 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -82.0440503061 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0091 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 7 -0.009435066 -0.021012297 -0.004480855 2 1 -0.001565584 0.007773859 -0.002219135 3 1 -0.006964484 0.002796170 0.005609484 4 5 0.017213960 0.014353850 0.004271635 5 1 0.001410812 -0.004802822 -0.000358839 6 1 -0.000659638 0.000891241 -0.002822291 ------------------------------------------------------------------- Cartesian Forces: Max 0.021012297 RMS 0.008370563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018644191 RMS 0.006933102 Search for a local minimum. Step number 8 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.42D-02 DEPred=-2.00D-02 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 3.9274D+00 3.1521D+00 Trust test= 7.13D-01 RLast= 1.05D+00 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44875 R2 -0.02865 0.44875 R3 -0.00967 -0.01213 0.33900 R4 -0.01208 -0.01273 -0.00732 0.25698 R5 -0.00940 -0.00966 -0.00637 -0.00387 0.25900 A1 0.04761 0.04610 -0.00634 0.02226 0.01653 A2 0.00605 0.00604 -0.04414 0.00625 0.00531 A3 0.02970 0.02653 0.02175 0.01244 0.00961 A4 -0.02094 -0.02094 0.02115 -0.01172 -0.00907 A5 -0.00765 -0.00855 0.01116 -0.00420 -0.00315 A6 0.02937 0.02765 0.02185 0.01145 0.00839 D1 0.01205 0.00778 -0.00782 0.00751 0.00561 D2 0.00650 0.00744 -0.01588 0.00408 0.00305 D3 0.00316 0.00119 0.02604 0.00021 0.00080 D4 -0.00238 0.00085 0.01798 -0.00321 -0.00176 A1 A2 A3 A4 A5 A1 0.10792 A2 -0.00395 0.15352 A3 -0.02495 0.01287 0.14437 A4 0.02300 0.00079 0.00795 0.11904 A5 0.00450 -0.00142 0.00556 -0.03085 0.13857 A6 -0.03243 0.00615 -0.02246 -0.01090 -0.01341 D1 -0.00065 0.01300 0.01035 -0.01022 -0.00223 D2 -0.00548 0.00832 -0.00654 0.00715 0.00025 D3 0.00430 0.00194 0.01240 -0.00018 0.00400 D4 -0.00053 -0.00275 -0.00449 0.01719 0.00648 A6 D1 D2 D3 D4 A6 0.11772 D1 -0.00531 0.02492 D2 -0.01133 -0.00532 0.01719 D3 0.00518 0.01223 -0.01215 0.02087 D4 -0.00085 -0.01570 0.00805 -0.00582 0.02023 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00620 0.02137 0.04590 0.08749 0.13897 Eigenvalues --- 0.16022 0.16773 0.25665 0.26199 0.35281 Eigenvalues --- 0.43531 0.47747 RFO step: Lambda=-4.90591081D-03 EMin= 6.19920238D-03 Quartic linear search produced a step of -0.00903. Iteration 1 RMS(Cart)= 0.06127318 RMS(Int)= 0.00863648 Iteration 2 RMS(Cart)= 0.00570016 RMS(Int)= 0.00531867 Iteration 3 RMS(Cart)= 0.00002456 RMS(Int)= 0.00531859 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00531859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89653 0.00585 0.00027 0.00026 0.00053 1.89706 R2 1.91000 0.00167 0.00022 -0.00801 -0.00779 1.90221 R3 2.60105 0.01864 0.00141 0.01129 0.01270 2.61375 R4 2.24763 0.00360 0.00017 0.00798 0.00815 2.25578 R5 2.25472 0.00174 0.00008 0.00152 0.00160 2.25632 A1 1.94762 -0.00095 -0.00088 0.05021 0.03725 1.98487 A2 2.19535 -0.00668 -0.00058 -0.01518 -0.02739 2.16797 A3 2.00381 0.01226 -0.00113 0.10681 0.09401 2.09783 A4 2.06817 0.00028 0.00065 -0.01986 -0.01945 2.04873 A5 2.11587 -0.00172 0.00010 -0.01704 -0.01717 2.09870 A6 2.09194 0.00198 -0.00069 0.04176 0.04083 2.13278 D1 -2.92637 -0.00150 0.00673 -0.08657 -0.08117 -3.00754 D2 0.34408 -0.00645 0.00529 -0.13294 -0.12901 0.21508 D3 -0.37118 0.00802 0.00299 0.21231 0.21664 -0.15454 D4 2.89927 0.00307 0.00155 0.16593 0.16881 3.06808 Item Value Threshold Converged? Maximum Force 0.018644 0.000450 NO RMS Force 0.006933 0.000300 NO Maximum Displacement 0.107068 0.001800 NO RMS Displacement 0.061144 0.001200 NO Predicted change in Energy=-2.817407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.442895 0.214848 -0.216154 2 1 0 -2.072512 0.728223 -0.805906 3 1 0 -1.855606 -0.602187 0.202632 4 5 0 -0.069397 0.377837 -0.216736 5 1 0 0.575030 -0.391231 0.429937 6 1 0 0.425649 1.307994 -0.778298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.003882 0.000000 3 H 1.006607 1.683504 0.000000 4 B 1.383135 2.117159 2.080110 0.000000 5 H 2.203812 3.128892 2.450339 1.193708 0.000000 6 H 2.236612 2.564705 3.132913 1.193991 2.090338 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.609423 -0.005867 -0.030252 2 1 0 -1.176426 -0.825981 0.086793 3 1 0 -1.120803 0.856399 0.060551 4 5 0 0.772942 -0.003009 0.015785 5 1 0 1.320557 1.057586 0.001849 6 1 0 1.377919 -1.031886 -0.016352 --------------------------------------------------------------------- Rotational constants (GHZ): 138.3862658 27.8727584 23.2520512 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.3796718505 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.23D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001858 0.000293 -0.006405 Ang= -0.76 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -82.0472246140 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0095 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 7 -0.001236989 -0.007248213 -0.003634756 2 1 -0.003427173 0.004596750 -0.000792523 3 1 -0.003946191 -0.000666669 0.001798024 4 5 0.006163765 0.004672003 0.005576303 5 1 0.002340457 -0.000708411 -0.000647722 6 1 0.000106130 -0.000645460 -0.002299326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007248213 RMS 0.003520261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008940112 RMS 0.003442295 Search for a local minimum. Step number 9 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.17D-03 DEPred=-2.82D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 5.0454D+00 1.0052D+00 Trust test= 1.13D+00 RLast= 3.35D-01 DXMaxT set to 3.00D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44332 R2 -0.02987 0.44908 R3 -0.02933 -0.01930 0.28028 R4 -0.01506 -0.01413 -0.01476 0.25624 R5 -0.01068 -0.01033 -0.00925 -0.00410 0.25894 A1 0.04623 0.04559 -0.01042 0.02175 0.01633 A2 0.01119 0.00906 -0.03398 0.00681 0.00534 A3 0.01638 0.02097 -0.01482 0.00826 0.00811 A4 -0.02454 -0.02033 0.00165 -0.01542 -0.01082 A5 -0.00843 -0.00870 0.00817 -0.00467 -0.00336 A6 0.02453 0.02562 0.00860 0.00994 0.00785 D1 0.01280 0.00819 -0.00616 0.00763 0.00563 D2 0.01168 0.00919 0.00022 0.00621 0.00390 D3 -0.00238 -0.00176 0.01367 -0.00076 0.00057 D4 -0.00350 -0.00075 0.02005 -0.00219 -0.00117 A1 A2 A3 A4 A5 A1 0.10764 A2 -0.00325 0.15440 A3 -0.02749 0.01756 0.12260 A4 0.02163 0.00858 -0.00693 0.11997 A5 0.00429 -0.00058 0.00350 -0.03129 0.13845 A6 -0.03335 0.00783 -0.03034 -0.01632 -0.01416 D1 -0.00054 0.01303 0.01119 -0.00915 -0.00211 D2 -0.00436 0.00522 0.00368 0.01197 0.00103 D3 0.00344 0.00196 0.00601 -0.00784 0.00311 D4 -0.00038 -0.00585 -0.00150 0.01328 0.00625 A6 D1 D2 D3 D4 A6 0.11487 D1 -0.00500 0.02490 D2 -0.00763 -0.00581 0.01281 D3 0.00287 0.01234 -0.00850 0.01996 D4 0.00025 -0.01608 0.00781 -0.00318 0.02301 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00589 0.01812 0.04442 0.08674 0.12451 Eigenvalues --- 0.16012 0.16987 0.24809 0.26191 0.28895 Eigenvalues --- 0.43641 0.47647 RFO step: Lambda=-3.08847244D-03 EMin= 5.88649758D-03 Quartic linear search produced a step of 0.62537. Iteration 1 RMS(Cart)= 0.07975646 RMS(Int)= 0.07429577 Iteration 2 RMS(Cart)= 0.04589684 RMS(Int)= 0.01581858 Iteration 3 RMS(Cart)= 0.00566399 RMS(Int)= 0.01379962 Iteration 4 RMS(Cart)= 0.00006335 RMS(Int)= 0.01379927 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.01379927 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.01379927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89706 0.00497 0.00033 0.04455 0.04488 1.94195 R2 1.90221 0.00291 -0.00487 0.03759 0.03272 1.93494 R3 2.61375 0.00894 0.00794 0.03883 0.04676 2.66051 R4 2.25578 0.00137 0.00510 0.03246 0.03755 2.29334 R5 2.25632 0.00062 0.00100 0.02240 0.02340 2.27971 A1 1.98487 -0.00163 0.02330 -0.04939 -0.05653 1.92835 A2 2.16797 -0.00142 -0.01713 0.07472 0.02732 2.19529 A3 2.09783 0.00400 0.05879 0.02810 0.05662 2.15444 A4 2.04873 0.00306 -0.01216 0.08981 0.07218 2.12091 A5 2.09870 -0.00177 -0.01074 0.00779 -0.00842 2.09028 A6 2.13278 -0.00104 0.02554 -0.08563 -0.06559 2.06718 D1 -3.00754 -0.00081 -0.05076 -0.24255 -0.29226 2.98339 D2 0.21508 -0.00422 -0.08068 -0.40107 -0.48019 -0.26512 D3 -0.15454 0.00310 0.13548 -0.01868 0.11525 -0.03928 D4 3.06808 -0.00031 0.10557 -0.17720 -0.07268 2.99540 Item Value Threshold Converged? Maximum Force 0.008940 0.000450 NO RMS Force 0.003442 0.000300 NO Maximum Displacement 0.167949 0.001800 NO RMS Displacement 0.112476 0.001200 NO Predicted change in Energy=-2.656820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.444009 0.159876 -0.288178 2 1 0 -2.126578 0.797227 -0.717031 3 1 0 -1.920133 -0.636721 0.144443 4 5 0 -0.059691 0.390591 -0.176092 5 1 0 0.652943 -0.335314 0.485719 6 1 0 0.457736 1.259825 -0.833385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.027634 0.000000 3 H 1.023925 1.685516 0.000000 4 B 1.407881 2.174854 2.149269 0.000000 5 H 2.289397 3.233418 2.613051 1.213581 0.000000 6 H 2.263576 2.627968 3.194886 1.206372 2.079088 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.620085 0.000082 0.012682 2 1 0 -1.225641 -0.822378 -0.100866 3 1 0 -1.181407 0.855449 0.053741 4 5 0 0.787456 -0.003491 -0.018067 5 1 0 1.424241 1.029416 -0.037754 6 1 0 1.386121 -1.045609 0.086439 --------------------------------------------------------------------- Rotational constants (GHZ): 139.7615426 26.4113038 22.2662682 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.7549258984 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.33D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000118 0.000336 0.005582 Ang= -0.64 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -82.0454808990 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0115 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 7 -0.007172357 0.000062394 0.005086280 2 1 0.014760533 -0.008211981 0.001081473 3 1 0.007853547 0.009506932 -0.001016604 4 5 -0.001729857 -0.004596103 -0.007473714 5 1 -0.008522471 0.002011009 -0.003568632 6 1 -0.005189394 0.001227747 0.005891198 ------------------------------------------------------------------- Cartesian Forces: Max 0.014760533 RMS 0.006452467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015816014 RMS 0.007683435 Search for a local minimum. Step number 10 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 DE= 1.74D-03 DEPred=-2.66D-03 R=-6.56D-01 Trust test=-6.56D-01 RLast= 5.99D-01 DXMaxT set to 1.50D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47796 R2 -0.00399 0.46766 R3 0.00581 0.01088 0.29528 R4 0.00215 -0.00182 0.00553 0.26440 R5 -0.00091 -0.00356 0.00345 0.00037 0.26132 A1 0.02998 0.03557 -0.03800 0.01519 0.01324 A2 0.01759 0.01331 -0.02469 0.00960 0.00676 A3 0.01835 0.02611 -0.03207 0.01189 0.01126 A4 -0.01040 -0.00973 0.01585 -0.00837 -0.00680 A5 -0.00865 -0.01040 0.01602 -0.00588 -0.00451 A6 0.01203 0.01683 -0.00696 0.00413 0.00471 D1 0.00972 0.00590 -0.00933 0.00611 0.00477 D2 -0.00440 -0.00365 -0.01173 -0.00238 -0.00123 D3 0.00015 0.00150 0.00911 0.00147 0.00225 D4 -0.01397 -0.00805 0.00671 -0.00702 -0.00375 A1 A2 A3 A4 A5 A1 0.10931 A2 -0.00475 0.15520 A3 -0.03876 0.02054 0.10475 A4 0.01491 0.01121 -0.00627 0.12575 A5 0.00872 -0.00171 0.01101 -0.03132 0.13530 A6 -0.02903 0.00591 -0.03374 -0.02145 -0.01296 D1 0.00089 0.01246 0.01098 -0.01041 -0.00207 D2 0.00553 0.00166 0.00684 0.00543 -0.00057 D3 -0.00158 0.00340 -0.00049 -0.00686 0.00588 D4 0.00307 -0.00741 -0.00463 0.00899 0.00738 A6 D1 D2 D3 D4 A6 0.11898 D1 -0.00390 0.02518 D2 -0.00121 -0.00437 0.01935 D3 0.00096 0.01210 -0.00817 0.01769 D4 0.00365 -0.01515 0.01325 -0.00488 0.02582 ITU= -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.66458. Iteration 1 RMS(Cart)= 0.06156732 RMS(Int)= 0.02708623 Iteration 2 RMS(Cart)= 0.01612107 RMS(Int)= 0.00226675 Iteration 3 RMS(Cart)= 0.00046988 RMS(Int)= 0.00222980 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00222980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94195 -0.01535 -0.02983 0.00000 -0.02983 1.91212 R2 1.93494 -0.01148 -0.02175 0.00000 -0.02175 1.91319 R3 2.66051 -0.01582 -0.03108 0.00000 -0.03108 2.62943 R4 2.29334 -0.00815 -0.02496 0.00000 -0.02496 2.26838 R5 2.27971 -0.00455 -0.01555 0.00000 -0.01555 2.26416 A1 1.92835 0.00567 0.03757 0.00000 0.04244 1.97078 A2 2.19529 -0.00461 -0.01816 0.00000 -0.01334 2.18195 A3 2.15444 -0.00103 -0.03763 0.00000 -0.03280 2.12164 A4 2.12091 -0.00527 -0.04797 0.00000 -0.04682 2.07409 A5 2.09028 -0.00002 0.00560 0.00000 0.00675 2.09703 A6 2.06718 0.00572 0.04359 0.00000 0.04474 2.11193 D1 2.98339 0.00099 0.19423 0.00000 0.19450 -3.10530 D2 -0.26512 0.00609 0.31913 0.00000 0.31942 0.05430 D3 -0.03928 0.00019 -0.07659 0.00000 -0.07688 -0.11617 D4 2.99540 0.00528 0.04830 0.00000 0.04803 3.04343 Item Value Threshold Converged? Maximum Force 0.015816 0.000450 NO RMS Force 0.007683 0.000300 NO Maximum Displacement 0.116773 0.001800 NO RMS Displacement 0.074370 0.001200 NO Predicted change in Energy=-4.950750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.443305 0.194632 -0.239105 2 1 0 -2.090814 0.754340 -0.778824 3 1 0 -1.880025 -0.614270 0.185086 4 5 0 -0.064928 0.381234 -0.202385 5 1 0 0.604342 -0.373440 0.448338 6 1 0 0.435000 1.292990 -0.797634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011849 0.000000 3 H 1.012416 1.687202 0.000000 4 B 1.391435 2.139089 2.106120 0.000000 5 H 2.233415 3.168861 2.509857 1.200374 0.000000 6 H 2.246414 2.582679 3.156378 1.198144 2.087610 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.612979 -0.002722 -0.015794 2 1 0 -1.194511 -0.829798 0.024250 3 1 0 -1.143718 0.856313 0.057424 4 5 0 0.778310 -0.003186 0.004393 5 1 0 1.357892 1.047888 -0.010582 6 1 0 1.379639 -1.039420 0.017502 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9926411 27.3677864 22.8808104 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1613057962 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.27D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000193 0.000139 0.002108 Ang= -0.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000064 -0.000194 -0.003477 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -82.0478888224 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0103 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 7 -0.002104683 -0.004961498 -0.001650744 2 1 0.002982167 0.000003298 0.000965763 3 1 0.000024338 0.003235412 0.000628691 4 5 0.002326091 0.001563707 0.001111440 5 1 -0.001542782 0.000420703 -0.001672955 6 1 -0.001685131 -0.000261622 0.000617806 ------------------------------------------------------------------- Cartesian Forces: Max 0.004961498 RMS 0.001974811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002962062 RMS 0.001689192 Search for a local minimum. Step number 11 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 10 9 11 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47838 R2 -0.00394 0.46782 R3 0.01214 0.01368 0.31624 R4 0.00113 -0.00294 0.00931 0.26197 R5 -0.00189 -0.00446 0.00513 -0.00146 0.26000 A1 0.02837 0.03406 -0.04012 0.01653 0.01429 A2 0.01655 0.01312 -0.02814 0.00969 0.00697 A3 0.01259 0.02036 -0.02907 0.00947 0.00958 A4 -0.00928 -0.00854 0.01616 -0.00712 -0.00598 A5 -0.00880 -0.01055 0.01699 -0.00779 -0.00587 A6 0.01127 0.01582 -0.00648 0.00360 0.00434 D1 0.00879 0.00531 -0.01130 0.00586 0.00469 D2 -0.00545 -0.00403 -0.01690 -0.00277 -0.00127 D3 -0.00043 0.00018 0.01416 0.00079 0.00159 D4 -0.01468 -0.00917 0.00855 -0.00783 -0.00437 A1 A2 A3 A4 A5 A1 0.10940 A2 -0.00714 0.15448 A3 -0.03521 0.01579 0.10818 A4 0.01188 0.01056 -0.01015 0.12571 A5 0.01060 0.00000 0.01069 -0.02953 0.13303 A6 -0.02666 0.00591 -0.02971 -0.02188 -0.01405 D1 0.00097 0.01226 0.01077 -0.01091 -0.00184 D2 0.00636 0.00268 0.00787 0.00523 -0.00079 D3 0.00033 0.00211 0.00222 -0.00737 0.00490 D4 0.00571 -0.00747 -0.00069 0.00877 0.00594 A6 D1 D2 D3 D4 A6 0.11972 D1 -0.00357 0.02531 D2 -0.00121 -0.00377 0.02046 D3 0.00198 0.01187 -0.00893 0.01934 D4 0.00434 -0.01491 0.01301 -0.00376 0.02646 ITU= 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01439 0.01931 0.04766 0.09872 0.13042 Eigenvalues --- 0.16168 0.16710 0.26026 0.26265 0.32020 Eigenvalues --- 0.47081 0.48115 RFO step: Lambda=-6.14417565D-04 EMin= 1.43877733D-02 Quartic linear search produced a step of -0.00258. Iteration 1 RMS(Cart)= 0.02986498 RMS(Int)= 0.00175783 Iteration 2 RMS(Cart)= 0.00149950 RMS(Int)= 0.00094011 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00094011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91212 -0.00242 -0.00004 -0.00385 -0.00389 1.90823 R2 1.91319 -0.00233 -0.00003 -0.00587 -0.00590 1.90729 R3 2.62943 -0.00066 -0.00004 -0.00883 -0.00887 2.62056 R4 2.26838 -0.00203 -0.00003 -0.00716 -0.00719 2.26119 R5 2.26416 -0.00121 -0.00002 -0.00555 -0.00557 2.25859 A1 1.97078 0.00076 0.00004 0.01024 0.00818 1.97897 A2 2.18195 -0.00296 -0.00004 -0.02519 -0.02732 2.15463 A3 2.12164 0.00243 -0.00006 0.02989 0.02774 2.14938 A4 2.07409 0.00002 -0.00007 0.00369 0.00345 2.07754 A5 2.09703 -0.00142 0.00000 -0.01955 -0.01972 2.07731 A6 2.11193 0.00141 0.00005 0.01641 0.01630 2.12822 D1 -3.10530 -0.00010 0.00025 -0.01807 -0.01784 -3.12314 D2 0.05430 -0.00049 0.00041 -0.05262 -0.05223 0.00208 D3 -0.11617 0.00191 -0.00010 0.11163 0.11155 -0.00462 D4 3.04343 0.00152 0.00006 0.07708 0.07717 3.12060 Item Value Threshold Converged? Maximum Force 0.002962 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.051307 0.001800 NO RMS Displacement 0.030035 0.001200 NO Predicted change in Energy=-3.068745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.434058 0.170632 -0.257644 2 1 0 -2.063664 0.758725 -0.784355 3 1 0 -1.896518 -0.597928 0.205089 4 5 0 -0.064604 0.379883 -0.195477 5 1 0 0.610531 -0.378172 0.438024 6 1 0 0.408582 1.302345 -0.790161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009793 0.000000 3 H 1.009295 1.687437 0.000000 4 B 1.386742 2.118145 2.114824 0.000000 5 H 2.228336 3.152469 2.527419 1.196569 0.000000 6 H 2.227032 2.531315 3.148817 1.195195 2.091258 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.609950 0.000031 -0.002258 2 1 0 -1.166929 -0.842212 0.006852 3 1 0 -1.161521 0.845216 0.008153 4 5 0 0.776792 -0.000545 -0.002324 5 1 0 1.357959 1.045380 0.005672 6 1 0 1.356180 -1.045877 0.006747 --------------------------------------------------------------------- Rotational constants (GHZ): 138.8810092 27.6288210 23.0450129 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2662447758 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.25D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000219 0.000053 -0.000873 Ang= -0.10 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -82.0481945409 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0099 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 7 -0.003840744 -0.000726020 -0.000383888 2 1 0.000399534 -0.000069010 0.000368980 3 1 -0.000151644 0.000162398 0.000202767 4 5 0.003643597 -0.000396895 -0.000713781 5 1 -0.000225061 0.000564203 0.000163613 6 1 0.000174319 0.000465324 0.000362309 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840744 RMS 0.001302424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003635101 RMS 0.001001475 Search for a local minimum. Step number 12 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 12 DE= -3.06D-04 DEPred=-3.07D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.5227D+00 4.6382D-01 Trust test= 9.96D-01 RLast= 1.55D-01 DXMaxT set to 1.50D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47868 R2 -0.00396 0.46846 R3 0.01242 0.01998 0.31557 R4 0.00049 -0.00333 0.01464 0.26080 R5 -0.00201 -0.00377 0.01119 -0.00151 0.26078 A1 0.02690 0.03136 -0.03828 0.01402 0.01228 A2 0.01310 0.00986 -0.01054 0.00487 0.00539 A3 0.01619 0.02022 -0.04135 0.01042 0.00781 A4 -0.00788 -0.00788 0.01096 -0.00622 -0.00597 A5 -0.01073 -0.01090 0.02692 -0.00900 -0.00532 A6 0.01159 0.01536 -0.01220 0.00389 0.00371 D1 0.00862 0.00405 -0.01182 0.00475 0.00353 D2 -0.00697 -0.00415 -0.00511 -0.00368 -0.00066 D3 0.00163 0.00006 -0.00156 0.00211 0.00049 D4 -0.01396 -0.00814 0.00515 -0.00633 -0.00370 A1 A2 A3 A4 A5 A1 0.10826 A2 -0.01411 0.13810 A3 -0.03212 0.01706 0.11638 A4 0.01319 0.01280 -0.00785 0.12614 A5 0.00764 -0.00385 0.00704 -0.03002 0.13393 A6 -0.02460 0.00805 -0.02848 -0.02202 -0.01430 D1 0.00066 0.00881 0.01355 -0.00986 -0.00387 D2 0.00330 -0.00080 0.00296 0.00460 0.00050 D3 0.00504 0.00750 0.00772 -0.00686 0.00351 D4 0.00768 -0.00211 -0.00288 0.00761 0.00788 A6 D1 D2 D3 D4 A6 0.12018 D1 -0.00243 0.02548 D2 -0.00163 -0.00599 0.02166 D3 0.00270 0.01496 -0.01062 0.02157 D4 0.00350 -0.01420 0.01473 -0.00631 0.02493 ITU= 1 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01361 0.01926 0.05359 0.08769 0.13333 Eigenvalues --- 0.16205 0.16696 0.25799 0.26233 0.32421 Eigenvalues --- 0.47243 0.48136 RFO step: Lambda=-6.70290825D-05 EMin= 1.36115469D-02 Quartic linear search produced a step of -0.00423. Iteration 1 RMS(Cart)= 0.00603944 RMS(Int)= 0.00004149 Iteration 2 RMS(Cart)= 0.00003757 RMS(Int)= 0.00001860 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90823 -0.00048 0.00002 -0.00065 -0.00063 1.90760 R2 1.90729 0.00004 0.00002 -0.00021 -0.00018 1.90711 R3 2.62056 0.00364 0.00004 0.01153 0.01157 2.63213 R4 2.26119 -0.00040 0.00003 -0.00170 -0.00167 2.25952 R5 2.25859 0.00025 0.00002 0.00073 0.00076 2.25935 A1 1.97897 0.00003 -0.00003 -0.00002 -0.00008 1.97889 A2 2.15463 -0.00028 0.00012 -0.00466 -0.00457 2.15006 A3 2.14938 0.00025 -0.00012 0.00497 0.00483 2.15421 A4 2.07754 0.00000 -0.00001 -0.00058 -0.00062 2.07691 A5 2.07731 0.00019 0.00008 -0.00135 -0.00130 2.07601 A6 2.12822 -0.00017 -0.00007 0.00215 0.00204 2.13026 D1 -3.12314 -0.00067 0.00008 -0.01276 -0.01268 -3.13582 D2 0.00208 0.00034 0.00022 0.00244 0.00267 0.00474 D3 -0.00462 -0.00029 -0.00047 0.00371 0.00323 -0.00139 D4 3.12060 0.00073 -0.00033 0.01891 0.01858 3.13918 Item Value Threshold Converged? Maximum Force 0.003635 0.000450 NO RMS Force 0.001001 0.000300 NO Maximum Displacement 0.011917 0.001800 NO RMS Displacement 0.006024 0.001200 NO Predicted change in Energy=-3.353112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.435969 0.166143 -0.260415 2 1 0 -2.063278 0.759249 -0.783595 3 1 0 -1.902825 -0.596294 0.207788 4 5 0 -0.060524 0.377078 -0.199324 5 1 0 0.613678 -0.376445 0.438888 6 1 0 0.409185 1.305754 -0.787866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009459 0.000000 3 H 1.009198 1.687034 0.000000 4 B 1.392865 2.120955 2.123033 0.000000 5 H 2.232595 3.154419 2.536637 1.195684 0.000000 6 H 2.231929 2.532145 3.155076 1.195594 2.092017 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.612489 0.000223 -0.000727 2 1 0 -1.165134 -0.844513 0.002896 3 1 0 -1.168383 0.842517 0.001177 4 5 0 0.780376 0.000136 -0.000085 5 1 0 1.360089 1.045885 0.001416 6 1 0 1.358970 -1.046131 0.000025 --------------------------------------------------------------------- Rotational constants (GHZ): 138.8564232 27.4340070 22.9080787 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.1953960470 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 -0.000511 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -82.0482189990 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 7 0.001199741 0.000418645 -0.000287267 2 1 0.000137469 -0.000001651 0.000157931 3 1 0.000209913 -0.000083963 0.000113448 4 5 -0.001633875 -0.000423782 -0.000041774 5 1 0.000012777 0.000144947 -0.000000750 6 1 0.000073975 -0.000054196 0.000058412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633875 RMS 0.000510385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001577510 RMS 0.000424634 Search for a local minimum. Step number 13 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 9 11 12 13 DE= -2.45D-05 DEPred=-3.35D-05 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-02 DXNew= 2.5227D+00 8.0034D-02 Trust test= 7.29D-01 RLast= 2.67D-02 DXMaxT set to 1.50D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.47423 R2 -0.00540 0.46782 R3 0.01720 0.01775 0.43398 R4 -0.00236 -0.00391 0.01526 0.25888 R5 -0.00197 -0.00395 0.01468 -0.00146 0.26085 A1 0.02230 0.02950 -0.02458 0.01045 0.01236 A2 0.00529 0.00743 0.00508 -0.00095 0.00558 A3 0.00964 0.01639 0.00340 0.00503 0.00845 A4 -0.00720 -0.00835 -0.00336 -0.00481 -0.00673 A5 -0.00876 -0.01037 0.01095 -0.00702 -0.00587 A6 0.01241 0.01537 -0.01572 0.00458 0.00350 D1 0.00556 0.00348 -0.00937 0.00240 0.00360 D2 -0.00548 -0.00353 -0.00034 -0.00307 -0.00041 D3 0.00051 -0.00072 -0.00078 0.00152 0.00029 D4 -0.01053 -0.00774 0.00824 -0.00395 -0.00372 A1 A2 A3 A4 A5 A1 0.10698 A2 -0.01966 0.12562 A3 -0.03208 0.01079 0.12404 A4 0.01440 0.01580 -0.00988 0.12418 A5 0.00914 0.00003 0.00566 -0.03071 0.13366 A6 -0.02284 0.01060 -0.02667 -0.02252 -0.01486 D1 -0.00235 0.00289 0.00953 -0.00757 -0.00156 D2 0.00483 0.00134 0.00657 0.00475 -0.00022 D3 0.00511 0.00693 0.00751 -0.00745 0.00344 D4 0.01230 0.00538 0.00456 0.00487 0.00479 A6 D1 D2 D3 D4 A6 0.12012 D1 -0.00127 0.02276 D2 -0.00180 -0.00558 0.02110 D3 0.00296 0.01488 -0.01001 0.02137 D4 0.00243 -0.01115 0.01437 -0.00582 0.02200 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01119 0.01974 0.05027 0.09617 0.13222 Eigenvalues --- 0.16118 0.16673 0.25821 0.26160 0.42898 Eigenvalues --- 0.47522 0.48167 RFO step: Lambda=-4.85099561D-06 EMin= 1.11927949D-02 Quartic linear search produced a step of -0.21153. Iteration 1 RMS(Cart)= 0.00222096 RMS(Int)= 0.00000834 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90760 -0.00017 0.00013 -0.00014 -0.00001 1.90759 R2 1.90711 0.00002 0.00004 0.00036 0.00040 1.90750 R3 2.63213 -0.00158 -0.00245 -0.00155 -0.00400 2.62813 R4 2.25952 -0.00008 0.00035 -0.00028 0.00007 2.25959 R5 2.25935 -0.00004 -0.00016 0.00046 0.00030 2.25964 A1 1.97889 0.00020 0.00002 0.00014 0.00015 1.97904 A2 2.15006 0.00008 0.00097 0.00053 0.00149 2.15155 A3 2.15421 -0.00028 -0.00102 -0.00059 -0.00162 2.15259 A4 2.07691 0.00005 0.00013 0.00027 0.00040 2.07732 A5 2.07601 0.00009 0.00027 0.00097 0.00125 2.07726 A6 2.13026 -0.00014 -0.00043 -0.00123 -0.00166 2.12861 D1 -3.13582 -0.00013 0.00268 -0.01022 -0.00754 3.13982 D2 0.00474 -0.00004 -0.00056 -0.00510 -0.00567 -0.00093 D3 -0.00139 -0.00003 -0.00068 0.00306 0.00238 0.00099 D4 3.13918 0.00006 -0.00393 0.00818 0.00425 -3.13975 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.004384 0.001800 NO RMS Displacement 0.002223 0.001200 NO Predicted change in Energy=-4.350657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.434969 0.165285 -0.262735 2 1 0 -2.063772 0.760245 -0.781994 3 1 0 -1.901070 -0.596167 0.208267 4 5 0 -0.061767 0.376468 -0.200280 5 1 0 0.612297 -0.375679 0.439771 6 1 0 0.409550 1.305334 -0.787553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009455 0.000000 3 H 1.009407 1.687289 0.000000 4 B 1.390749 2.119834 2.120369 0.000000 5 H 2.231021 3.153471 2.533619 1.195723 0.000000 6 H 2.231008 2.532681 3.153780 1.195751 2.091229 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.611678 0.000040 0.000278 2 1 0 -1.165518 -0.843915 -0.000802 3 1 0 -1.166375 0.843374 -0.000836 4 5 0 0.779072 0.000045 0.000103 5 1 0 1.359158 1.045632 -0.000398 6 1 0 1.359120 -1.045596 -0.000425 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9036758 27.4970418 22.9532730 Standard basis: 6-31G(d,p) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A symmetry. There are 50 symmetry adapted basis functions of A symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.2189730738 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 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= 50 RedAO= T EigKep= 1.26D-02 NBF= 50 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 50 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ckl211\Desktop\3rdyearinorglab\NH3BH3\NH3BH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000057 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=1709244. 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) = -82.0482228591 A.U. after 7 cycles NFock= 7 Conv=0.42D-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 7 -0.000526691 0.000024979 -0.000040713 2 1 0.000169164 -0.000069401 0.000044676 3 1 0.000180811 0.000049234 -0.000040099 4 5 0.000164414 0.000036921 0.000077979 5 1 0.000004749 0.000045611 -0.000067525 6 1 0.000007554 -0.000087345 0.000025682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526691 RMS 0.000149317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175379 RMS 0.000093200 Search for a local minimum. Step number 14 out of a maximum of 25 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 10 9 11 12 13 14 DE= -3.86D-06 DEPred=-4.35D-06 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 2.5227D+00 3.5286D-02 Trust test= 8.87D-01 RLast= 1.18D-02 DXMaxT set to 1.50D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.46724 R2 -0.00584 0.47078 R3 -0.00524 -0.00204 0.46487 R4 -0.00658 -0.00518 0.00723 0.25666 R5 -0.00278 -0.00280 0.00325 -0.00237 0.26117 A1 0.02627 0.02863 0.00141 0.01373 0.01351 A2 0.00355 0.00611 0.00975 -0.00110 0.00595 A3 0.00171 0.01348 -0.00414 0.00154 0.00760 A4 -0.00119 -0.00717 0.01511 -0.00163 -0.00597 A5 -0.00225 -0.00886 0.02523 -0.00363 -0.00503 A6 0.01185 0.01443 -0.01307 0.00445 0.00280 D1 0.00016 -0.00120 -0.00073 0.00058 0.00123 D2 -0.00603 -0.00404 -0.00351 -0.00327 -0.00078 D3 -0.00048 -0.00124 0.00170 0.00110 0.00008 D4 -0.00667 -0.00408 -0.00108 -0.00275 -0.00193 A1 A2 A3 A4 A5 A1 0.09961 A2 -0.02082 0.12607 A3 -0.03038 0.00882 0.11490 A4 0.00681 0.01197 -0.00830 0.12252 A5 0.00502 0.00023 0.01132 -0.03410 0.12874 A6 -0.02100 0.01136 -0.02593 -0.02135 -0.01460 D1 0.00261 0.00357 0.00704 -0.00441 0.00170 D2 0.00888 0.00496 0.00963 0.00381 -0.00104 D3 0.00335 0.00441 0.00433 -0.00598 0.00496 D4 0.00962 0.00580 0.00692 0.00224 0.00222 A6 D1 D2 D3 D4 A6 0.12008 D1 -0.00044 0.02479 D2 -0.00251 -0.00531 0.02111 D3 0.00355 0.01474 -0.00997 0.02121 D4 0.00148 -0.01306 0.01415 -0.00579 0.02371 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01366 0.01969 0.05340 0.09407 0.13107 Eigenvalues --- 0.15237 0.16561 0.25716 0.26235 0.45972 Eigenvalues --- 0.47427 0.47544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.68855243D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89941 0.10059 Iteration 1 RMS(Cart)= 0.00065143 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90759 -0.00017 0.00000 -0.00044 -0.00044 1.90715 R2 1.90750 -0.00014 -0.00004 -0.00030 -0.00034 1.90716 R3 2.62813 0.00018 0.00040 -0.00005 0.00036 2.62849 R4 2.25959 -0.00006 -0.00001 -0.00032 -0.00033 2.25926 R5 2.25964 -0.00008 -0.00003 -0.00032 -0.00035 2.25929 A1 1.97904 0.00013 -0.00002 0.00106 0.00105 1.98009 A2 2.15155 -0.00002 -0.00015 0.00008 -0.00007 2.15148 A3 2.15259 -0.00011 0.00016 -0.00114 -0.00097 2.15162 A4 2.07732 0.00004 -0.00004 0.00016 0.00012 2.07744 A5 2.07726 0.00002 -0.00013 0.00028 0.00016 2.07742 A6 2.12861 -0.00006 0.00017 -0.00045 -0.00028 2.12833 D1 3.13982 0.00005 0.00076 0.00108 0.00184 -3.14153 D2 -0.00093 -0.00001 0.00057 0.00017 0.00074 -0.00019 D3 0.00099 0.00001 -0.00024 -0.00085 -0.00109 -0.00010 D4 -3.13975 -0.00005 -0.00043 -0.00176 -0.00219 3.14124 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001115 0.001800 YES RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-3.457576D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0095 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0094 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3907 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.1957 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.1958 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.3906 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 123.2748 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.3344 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 119.0215 -DE/DX = 0.0 ! ! A5 A(1,4,6) 119.0182 -DE/DX = 0.0 ! ! A6 A(5,4,6) 121.9603 -DE/DX = -0.0001 ! ! D1 D(2,1,4,5) -180.1015 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0531 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.057 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.1054 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.434969 0.165285 -0.262735 2 1 0 -2.063772 0.760245 -0.781994 3 1 0 -1.901070 -0.596167 0.208267 4 5 0 -0.061767 0.376468 -0.200280 5 1 0 0.612297 -0.375679 0.439771 6 1 0 0.409550 1.305334 -0.787553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.009455 0.000000 3 H 1.009407 1.687289 0.000000 4 B 1.390749 2.119834 2.120369 0.000000 5 H 2.231021 3.153471 2.533619 1.195723 0.000000 6 H 2.231008 2.532681 3.153780 1.195751 2.091229 6 6 H 0.000000 Stoichiometry BH4N Framework group C1[X(BH4N)] Deg. of freedom 12 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 7 0 -0.611678 0.000040 0.000278 2 1 0 -1.165518 -0.843915 -0.000802 3 1 0 -1.166375 0.843374 -0.000836 4 5 0 0.779072 0.000045 0.000103 5 1 0 1.359158 1.045632 -0.000398 6 1 0 1.359120 -1.045596 -0.000425 --------------------------------------------------------------------- Rotational constants (GHZ): 138.9036758 27.4970418 22.9532730 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33556 -6.73096 -0.86461 -0.51856 -0.50828 Alpha occ. eigenvalues -- -0.38461 -0.31249 -0.29493 Alpha virt. eigenvalues -- 0.02384 0.08081 0.13546 0.19461 0.24204 Alpha virt. eigenvalues -- 0.25218 0.43851 0.45920 0.47368 0.57263 Alpha virt. eigenvalues -- 0.73124 0.73970 0.82062 0.86348 0.91893 Alpha virt. eigenvalues -- 0.93530 1.15558 1.17403 1.18103 1.22137 Alpha virt. eigenvalues -- 1.47323 1.58856 1.69729 1.73347 2.02739 Alpha virt. eigenvalues -- 2.07454 2.15847 2.25657 2.30229 2.39114 Alpha virt. eigenvalues -- 2.40771 2.56385 2.61477 2.65110 2.66397 Alpha virt. eigenvalues -- 2.94310 3.12155 3.23056 3.26861 3.62446 Alpha virt. eigenvalues -- 3.66315 4.10077 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.363358 0.356429 0.356425 0.515505 -0.027184 -0.027184 2 H 0.356429 0.450648 -0.031498 -0.034956 0.003636 -0.004191 3 H 0.356425 -0.031498 0.450596 -0.034929 -0.004181 0.003634 4 B 0.515505 -0.034956 -0.034929 3.559497 0.414323 0.414312 5 H -0.027184 0.003636 -0.004181 0.414323 0.715452 -0.027656 6 H -0.027184 -0.004191 0.003634 0.414312 -0.027656 0.715477 Mulliken charges: 1 1 N -0.537349 2 H 0.259932 3 H 0.259952 4 B 0.166249 5 H -0.074391 6 H -0.074393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.017465 4 B 0.017465 Electronic spatial extent (au): = 85.7610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1086 Y= -0.0005 Z= -0.0027 Tot= 2.1086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8413 YY= -12.8488 ZZ= -14.3601 XY= -0.0006 XZ= 0.0049 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5087 YY= 0.5012 ZZ= -1.0100 XY= -0.0006 XZ= 0.0049 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.5977 YYY= -0.0021 ZZZ= -0.0021 XYY= -5.7745 XXY= 0.0018 XXZ= -0.0047 XZZ= -1.2872 YZZ= -0.0001 YYZ= -0.0027 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -76.8592 YYYY= -30.8070 ZZZZ= -14.1355 XXXY= -0.0051 XXXZ= 0.0087 YYYX= 0.0005 YYYZ= -0.0001 ZZZX= 0.0041 ZZZY= -0.0001 XXYY= -16.5555 XXZZ= -15.4223 YYZZ= -8.0052 XXYZ= -0.0001 YYXZ= 0.0031 ZZXY= -0.0002 N-N= 3.221897307380D+01 E-N=-2.545960528300D+02 KE= 8.123128820627D+01 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|B1H4N1|CKL211|27 -Feb-2014|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 optimisa tion||0,1|N,-1.4349691899,0.1652845959,-0.2627349813|H,-2.0637715106,0 .7602449012,-0.7819941685|H,-1.9010702561,-0.5961673443,0.2082669968|B ,-0.061767022,0.3764677872,-0.2002802539|H,0.6122969629,-0.3756789346, 0.4397714771|H,0.4095498358,1.3053339646,-0.7875532801||Version=EM64W- G09RevD.01|State=1-A|HF=-82.0482229|RMSD=4.228e-009|RMSF=1.493e-004|Di pole=-0.8192913,-0.1251421,-0.0364335|Quadrupole=0.3613243,0.0005326,- 0.3618569,0.0800443,0.1107166,-0.5229706|PG=C01 [X(B1H4N1)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 20:27:06 2014.