Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3032. 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-Jan-2014 ****************************************** %chk=H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk Default route: MaxDisk=10GB ------------------------------------------------------------ # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------ 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------------- Optimisation of BH3NH3 using a 6-31G(d,p) basis set. ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -0.39344 0.83607 0. H 0.78656 0.83607 0. H -0.98344 1.85798 0. H -0.98344 -0.18584 0. N 0.95831 0.58029 3.051 H 1.29163 -0.36252 3.051 H 1.29165 1.05169 3.8675 H 1.29165 1.05169 2.23451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 estimate D2E/DX2 ! ! R4 R(1,5) 3.3468 estimate D2E/DX2 ! ! R5 R(5,6) 1.0 estimate D2E/DX2 ! ! R6 R(5,7) 1.0 estimate D2E/DX2 ! ! R7 R(5,8) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,5) 66.1784 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 105.553 estimate D2E/DX2 ! ! A6 A(4,1,5) 97.8026 estimate D2E/DX2 ! ! A7 A(1,5,6) 101.9277 estimate D2E/DX2 ! ! A8 A(1,5,7) 147.4511 estimate D2E/DX2 ! ! A9 A(1,5,8) 49.7803 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -73.7911 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 90.8281 estimate D2E/DX2 ! ! D3 D(2,1,5,8) 31.7269 estimate D2E/DX2 ! ! D4 D(3,1,5,6) 169.8203 estimate D2E/DX2 ! ! D5 D(3,1,5,7) -25.5606 estimate D2E/DX2 ! ! D6 D(3,1,5,8) -84.6617 estimate D2E/DX2 ! ! D7 D(4,1,5,6) 45.6266 estimate D2E/DX2 ! ! D8 D(4,1,5,7) -149.7543 estimate D2E/DX2 ! ! D9 D(4,1,5,8) 151.1446 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.393443 0.836066 0.000000 2 1 0 0.786557 0.836066 0.000000 3 1 0 -0.983443 1.857976 0.000000 4 1 0 -0.983443 -0.185844 0.000000 5 7 0 0.958308 0.580290 3.051002 6 1 0 1.291629 -0.362523 3.051002 7 1 0 1.291647 1.051691 3.867499 8 1 0 1.291647 1.051691 2.234506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.180000 2.043820 2.043820 0.000000 5 N 3.346829 3.066518 3.835556 3.696752 0.000000 6 H 3.685743 3.316674 4.406266 3.809959 1.000000 7 H 4.224165 3.906297 4.558912 4.654576 1.000000 8 H 2.806962 2.301005 3.289247 3.420605 1.000000 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 1.632993 1.632993 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.882412 0.005148 0.014401 2 1 0 -1.368900 -0.059629 1.074830 3 1 0 -2.219274 -0.980959 -0.539237 4 1 0 -2.059062 1.056033 -0.492389 5 7 0 1.462412 0.001370 -0.101388 6 1 0 1.681372 0.922735 0.219769 7 1 0 2.302858 -0.536128 -0.170281 8 1 0 0.838186 -0.437381 0.545017 --------------------------------------------------------------------- Rotational constants (GHZ): 89.7007452 5.5437830 5.4692535 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 31.9143539781 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 2.02D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1749856856 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30520 -6.76242 -0.85079 -0.51070 -0.46542 Alpha occ. eigenvalues -- -0.46471 -0.34807 -0.34548 -0.25220 Alpha virt. eigenvalues -- -0.05639 0.08966 0.15169 0.17169 0.18292 Alpha virt. eigenvalues -- 0.18656 0.21912 0.38254 0.39835 0.45768 Alpha virt. eigenvalues -- 0.48005 0.68248 0.69780 0.80347 0.87189 Alpha virt. eigenvalues -- 0.87993 0.88435 0.92009 0.93236 0.95381 Alpha virt. eigenvalues -- 1.12144 1.17890 1.21981 1.42573 1.44168 Alpha virt. eigenvalues -- 1.59534 1.64132 1.65621 1.89575 2.01075 Alpha virt. eigenvalues -- 2.08100 2.21410 2.21753 2.24635 2.40617 Alpha virt. eigenvalues -- 2.41193 2.42071 2.44085 2.57831 2.58140 Alpha virt. eigenvalues -- 2.72508 3.00477 3.00929 3.03898 3.27364 Alpha virt. eigenvalues -- 3.27880 3.28075 3.43193 3.44552 3.48970 Alpha virt. eigenvalues -- 3.95644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.654479 0.400261 0.413280 0.413430 0.013989 -0.000646 2 H 0.400261 0.705342 -0.026547 -0.025071 -0.003940 0.000418 3 H 0.413280 -0.026547 0.669966 -0.024019 -0.000317 0.000011 4 H 0.413430 -0.025071 -0.024019 0.667699 -0.000310 0.000025 5 N 0.013989 -0.003940 -0.000317 -0.000310 6.684909 0.351640 6 H -0.000646 0.000418 0.000011 0.000025 0.351640 0.460925 7 H -0.000300 0.000135 -0.000008 0.000008 0.348742 -0.031417 8 H -0.001603 0.006362 0.000053 -0.000249 0.340557 -0.030604 7 8 1 B -0.000300 -0.001603 2 H 0.000135 0.006362 3 H -0.000008 0.000053 4 H 0.000008 -0.000249 5 N 0.348742 0.340557 6 H -0.031417 -0.030604 7 H 0.462724 -0.028441 8 H -0.028441 0.463080 Mulliken charges: 1 1 B 0.107111 2 H -0.056960 3 H -0.032419 4 H -0.031513 5 N -0.735270 6 H 0.249648 7 H 0.248558 8 H 0.250844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.013781 5 N 0.013781 Electronic spatial extent (au): = 239.8229 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9246 Y= -0.0632 Z= 1.3870 Tot= 1.6682 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5715 YY= -14.9452 ZZ= -16.9555 XY= -0.1931 XZ= 0.4684 YZ= 0.1999 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9192 YY= -0.4545 ZZ= -2.4648 XY= -0.1931 XZ= 0.4684 YZ= 0.1999 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9154 YYY= 0.7049 ZZZ= 1.1767 XYY= 8.4542 XXY= -0.2716 XXZ= 3.2925 XZZ= 3.8795 YZZ= -0.1484 YYZ= 0.4749 XYZ= 0.4468 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -249.5960 YYYY= -31.4486 ZZZZ= -29.2024 XXXY= -4.5749 XXXZ= -10.1806 YYYX= 1.0927 YYYZ= 0.4453 ZZZX= 0.6900 ZZZY= 0.0705 XXYY= -52.1599 XXZZ= -56.9135 YYZZ= -10.1493 XXYZ= 1.6200 YYXZ= 0.6522 ZZXY= -0.1048 N-N= 3.191435397808D+01 E-N=-2.563217549471D+02 KE= 8.244740061865D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.001828057 -0.000533454 0.005069586 2 1 0.006805026 -0.000004333 -0.001420832 3 1 -0.002568815 0.005232482 -0.000669652 4 1 -0.002418009 -0.005041697 -0.001176323 5 7 -0.020111989 0.000469319 -0.002388729 6 1 0.006376335 -0.010239896 -0.000444125 7 1 0.005121799 0.005563728 0.009237662 8 1 0.008623710 0.004553851 -0.008207588 ------------------------------------------------------------------- Cartesian Forces: Max 0.020111989 RMS 0.006473829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011872553 RMS 0.004630245 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00907 0.01205 0.04093 0.06120 Eigenvalues --- 0.06893 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.26185 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-2.15591709D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02658746 RMS(Int)= 0.00075753 Iteration 2 RMS(Cart)= 0.00064021 RMS(Int)= 0.00033240 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00033240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00681 0.00000 0.02578 0.02578 2.25565 R2 2.22988 0.00582 0.00000 0.02203 0.02203 2.25191 R3 2.22988 0.00558 0.00000 0.02112 0.02112 2.25099 R4 6.32459 -0.00167 0.00000 -0.11723 -0.11723 6.20736 R5 1.88973 0.01178 0.00000 0.02459 0.02459 1.91432 R6 1.88973 0.01187 0.00000 0.02478 0.02478 1.91451 R7 1.88973 0.01172 0.00000 0.02447 0.02447 1.91420 A1 2.09440 -0.00011 0.00000 -0.00216 -0.00259 2.09181 A2 2.09440 0.00020 0.00000 -0.00440 -0.00499 2.08941 A3 1.15503 0.00313 0.00000 0.01965 0.01963 1.17467 A4 2.09440 -0.00009 0.00000 0.00656 0.00608 2.10047 A5 1.84225 0.00114 0.00000 0.00979 0.00975 1.85200 A6 1.70698 0.00193 0.00000 0.01688 0.01689 1.72387 A7 1.77897 0.00042 0.00000 0.01364 0.01414 1.79311 A8 2.57351 0.00103 0.00000 -0.00117 -0.00147 2.57204 A9 0.86883 0.00516 0.00000 0.03599 0.03608 0.90491 A10 1.91063 -0.00156 0.00000 -0.01417 -0.01436 1.89627 A11 1.91063 -0.00153 0.00000 -0.03434 -0.03549 1.87514 A12 1.91063 -0.00325 0.00000 -0.01560 -0.01544 1.89520 D1 -1.28790 0.00134 0.00000 0.01695 0.01659 -1.27131 D2 1.58525 0.00028 0.00000 0.00470 0.00464 1.58988 D3 0.55374 -0.00109 0.00000 -0.03976 -0.03949 0.51425 D4 2.96392 0.00158 0.00000 0.02098 0.02069 2.98461 D5 -0.44612 0.00052 0.00000 0.00873 0.00873 -0.43738 D6 -1.47763 -0.00085 0.00000 -0.03573 -0.03539 -1.51302 D7 0.79633 0.00045 0.00000 0.00307 0.00280 0.79913 D8 -2.61371 -0.00062 0.00000 -0.00918 -0.00915 -2.62286 D9 2.63797 -0.00198 0.00000 -0.05364 -0.05328 2.58469 Item Value Threshold Converged? Maximum Force 0.011873 0.000015 NO RMS Force 0.004630 0.000010 NO Maximum Displacement 0.061870 0.000060 NO RMS Displacement 0.026497 0.000040 NO Predicted change in Energy=-1.099228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.389545 0.835206 0.032740 2 1 0 0.803889 0.835444 0.010587 3 1 0 -0.983260 1.868341 0.019173 4 1 0 -0.980342 -0.198830 0.007721 5 7 0 0.933774 0.583597 3.028633 6 1 0 1.289299 -0.364944 3.036826 7 1 0 1.268681 1.062247 3.856361 8 1 0 1.316963 1.044350 2.211969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.193640 0.000000 3 H 1.191658 2.064183 0.000000 4 H 1.191175 2.062332 2.067205 0.000000 5 N 3.284791 3.031319 3.792418 3.660866 0.000000 6 H 3.644641 3.291607 4.388430 3.788712 1.013013 7 H 4.173888 3.880393 4.521619 4.632542 1.013115 8 H 2.775779 2.270015 3.283039 3.417867 1.012950 6 7 8 6 H 0.000000 7 H 1.645885 0.000000 8 H 1.633176 1.645198 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.847867 0.004224 0.010185 2 1 0 -1.348316 -0.050379 1.092887 3 1 0 -2.199338 -0.997010 -0.532075 4 1 0 -2.046488 1.064214 -0.495649 5 7 0 1.434820 0.000438 -0.107308 6 1 0 1.671176 0.928827 0.221970 7 1 0 2.285500 -0.545604 -0.175016 8 1 0 0.833061 -0.424231 0.588113 --------------------------------------------------------------------- Rotational constants (GHZ): 87.2470336 5.7166985 5.6400708 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 31.8641148376 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 2.04D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004560 -0.000473 -0.000086 Ang= 0.53 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1764306995 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000307751 -0.000481280 0.001276701 2 1 0.000222717 0.000094026 -0.000294087 3 1 0.000124270 0.000051356 0.000751287 4 1 0.000054779 -0.000043418 0.000242672 5 7 -0.008284366 -0.000193599 -0.004247373 6 1 0.002174485 -0.000796606 0.000979697 7 1 0.001488289 0.000418294 0.000497945 8 1 0.004527578 0.000951226 0.000793157 ------------------------------------------------------------------- Cartesian Forces: Max 0.008284366 RMS 0.002240252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005185504 RMS 0.001486548 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-03 DEPred=-1.10D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 5.0454D-01 4.9968D-01 Trust test= 1.31D+00 RLast= 1.67D-01 DXMaxT set to 5.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00889 0.01007 0.03741 0.06207 Eigenvalues --- 0.07010 0.12395 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16531 0.26182 0.26185 0.28771 Eigenvalues --- 0.47658 0.47688 0.53439 RFO step: Lambda=-1.05223857D-03 EMin= 2.29515854D-03 Quartic linear search produced a step of 0.55038. Iteration 1 RMS(Cart)= 0.05172096 RMS(Int)= 0.01367116 Iteration 2 RMS(Cart)= 0.01866153 RMS(Int)= 0.00104257 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00104256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25565 0.00023 0.01419 -0.00103 0.01316 2.26881 R2 2.25191 -0.00003 0.01212 -0.00216 0.00997 2.26187 R3 2.25099 0.00001 0.01162 -0.00189 0.00973 2.26073 R4 6.20736 -0.00187 -0.06452 -0.20678 -0.27130 5.93605 R5 1.91432 0.00152 0.01353 0.00259 0.01613 1.93044 R6 1.91451 0.00110 0.01364 0.00124 0.01488 1.92939 R7 1.91420 0.00151 0.01347 0.00257 0.01604 1.93024 A1 2.09181 -0.00025 -0.00142 0.00091 -0.00068 2.09112 A2 2.08941 -0.00002 -0.00274 0.00147 -0.00166 2.08775 A3 1.17467 0.00064 0.01081 0.00469 0.01549 1.19016 A4 2.10047 0.00035 0.00335 -0.00106 0.00201 2.10249 A5 1.85200 -0.00150 0.00537 -0.01741 -0.01209 1.83991 A6 1.72387 -0.00041 0.00930 -0.00745 0.00187 1.72574 A7 1.79311 0.00125 0.00778 0.02264 0.03204 1.82515 A8 2.57204 0.00080 -0.00081 -0.00018 -0.00206 2.56998 A9 0.90491 0.00519 0.01986 0.05444 0.07455 0.97946 A10 1.89627 -0.00206 -0.00790 -0.01900 -0.02742 1.86885 A11 1.87514 -0.00058 -0.01953 -0.02339 -0.04699 1.82816 A12 1.89520 -0.00355 -0.00850 -0.02192 -0.02946 1.86573 D1 -1.27131 0.00061 0.00913 -0.00720 0.00073 -1.27058 D2 1.58988 0.00022 0.00255 0.01353 0.01590 1.60578 D3 0.51425 -0.00076 -0.02173 -0.05080 -0.07135 0.44290 D4 2.98461 0.00032 0.01138 -0.01438 -0.00411 2.98050 D5 -0.43738 -0.00006 0.00481 0.00634 0.01107 -0.42632 D6 -1.51302 -0.00105 -0.01948 -0.05798 -0.07618 -1.58920 D7 0.79913 0.00072 0.00154 -0.00293 -0.00249 0.79664 D8 -2.62286 0.00033 -0.00504 0.01780 0.01268 -2.61018 D9 2.58469 -0.00065 -0.02932 -0.04653 -0.07457 2.51012 Item Value Threshold Converged? Maximum Force 0.005186 0.000015 NO RMS Force 0.001487 0.000010 NO Maximum Displacement 0.132764 0.000060 NO RMS Displacement 0.067548 0.000040 NO Predicted change in Energy=-7.048680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.367634 0.831936 0.088533 2 1 0 0.832419 0.839115 0.052852 3 1 0 -0.969141 1.866748 0.089429 4 1 0 -0.953909 -0.210369 0.055753 5 7 0 0.886677 0.592539 2.958496 6 1 0 1.260624 -0.357317 2.997168 7 1 0 1.209937 1.076410 3.797416 8 1 0 1.360488 1.026348 2.164363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.200605 0.000000 3 H 1.196932 2.074364 0.000000 4 H 1.196325 2.071809 2.077445 0.000000 5 N 3.141224 2.916592 3.646809 3.529636 0.000000 6 H 3.539167 3.206838 4.286405 3.684790 1.021547 7 H 4.037859 3.771020 4.372892 4.509775 1.020988 8 H 2.708001 2.184581 3.230913 3.366325 1.021437 6 7 8 6 H 0.000000 7 H 1.642723 0.000000 8 H 1.618043 1.640742 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.773302 0.003277 0.009426 2 1 0 -1.284165 -0.050983 1.104530 3 1 0 -2.114612 -1.003615 -0.540413 4 1 0 -1.976389 1.068736 -0.495298 5 7 0 1.365520 -0.000876 -0.113323 6 1 0 1.636783 0.928069 0.213841 7 1 0 2.221022 -0.552449 -0.192692 8 1 0 0.825229 -0.400010 0.656164 --------------------------------------------------------------------- Rotational constants (GHZ): 85.0919797 6.1928371 6.1125014 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 32.2290429052 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.98D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003081 -0.000915 -0.000096 Ang= 0.37 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1775303983 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000798175 -0.000498534 0.002465187 2 1 -0.003088540 0.000116752 -0.001248860 3 1 0.001399838 -0.002144695 0.000608625 4 1 0.001196071 0.002096970 0.000174125 5 7 0.002746154 -0.001090219 -0.005980434 6 1 -0.001845929 0.003011134 0.001982556 7 1 -0.001491001 -0.001653761 -0.002872634 8 1 0.000285232 0.000162352 0.004871435 ------------------------------------------------------------------- Cartesian Forces: Max 0.005980434 RMS 0.002316715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003656272 RMS 0.001916488 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.10D-03 DEPred=-7.05D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 8.4037D-01 9.6066D-01 Trust test= 1.56D+00 RLast= 3.20D-01 DXMaxT set to 8.40D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00313 0.01152 0.04769 0.06306 Eigenvalues --- 0.07091 0.10184 0.15999 0.16000 0.16000 Eigenvalues --- 0.16254 0.17339 0.26185 0.26192 0.30356 Eigenvalues --- 0.47686 0.47700 0.80911 RFO step: Lambda=-1.18300780D-03 EMin= 2.20975612D-03 Quartic linear search produced a step of 0.98641. Iteration 1 RMS(Cart)= 0.07119525 RMS(Int)= 0.06300202 Iteration 2 RMS(Cart)= 0.05258957 RMS(Int)= 0.02507974 Iteration 3 RMS(Cart)= 0.03501460 RMS(Int)= 0.00359963 Iteration 4 RMS(Cart)= 0.00002065 RMS(Int)= 0.00359957 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00359957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26881 -0.00305 0.01298 -0.00103 0.01196 2.28077 R2 2.26187 -0.00256 0.00983 -0.00044 0.00940 2.27127 R3 2.26073 -0.00242 0.00960 -0.00023 0.00937 2.27009 R4 5.93605 -0.00198 -0.26762 -0.26367 -0.53129 5.40476 R5 1.93044 -0.00340 0.01591 0.00507 0.02098 1.95143 R6 1.92939 -0.00362 0.01467 0.00462 0.01929 1.94868 R7 1.93024 -0.00359 0.01582 0.00436 0.02018 1.95042 A1 2.09112 -0.00035 -0.00068 -0.00233 -0.00307 2.08805 A2 2.08775 0.00003 -0.00164 -0.00387 -0.00685 2.08090 A3 1.19016 0.00302 0.01528 0.04353 0.05879 1.24895 A4 2.10249 0.00022 0.00199 0.00304 0.00476 2.10725 A5 1.83991 -0.00123 -0.01193 -0.00583 -0.01784 1.82207 A6 1.72574 -0.00016 0.00184 0.00948 0.01158 1.73732 A7 1.82515 0.00152 0.03160 0.02812 0.06199 1.88715 A8 2.56998 0.00012 -0.00204 -0.00140 -0.00854 2.56144 A9 0.97946 0.00366 0.07354 0.07805 0.15319 1.13265 A10 1.86885 -0.00144 -0.02705 -0.00839 -0.03822 1.83063 A11 1.82816 0.00086 -0.04635 0.00218 -0.05714 1.77101 A12 1.86573 -0.00280 -0.02906 -0.01231 -0.03547 1.83026 D1 -1.27058 -0.00054 0.00072 -0.03697 -0.04050 -1.31108 D2 1.60578 0.00071 0.01568 0.08887 0.10322 1.70901 D3 0.44290 0.00014 -0.07038 -0.03937 -0.10538 0.33752 D4 2.98050 -0.00087 -0.00405 -0.04100 -0.04884 2.93166 D5 -0.42632 0.00038 0.01092 0.08484 0.09489 -0.33143 D6 -1.58920 -0.00019 -0.07515 -0.04340 -0.11372 -1.70292 D7 0.79664 -0.00057 -0.00246 -0.04635 -0.05231 0.74433 D8 -2.61018 0.00069 0.01251 0.07949 0.09142 -2.51876 D9 2.51012 0.00011 -0.07355 -0.04876 -0.11719 2.39294 Item Value Threshold Converged? Maximum Force 0.003656 0.000015 NO RMS Force 0.001916 0.000010 NO Maximum Displacement 0.267840 0.000060 NO RMS Displacement 0.129018 0.000040 NO Predicted change in Energy=-1.270568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.324464 0.825013 0.203838 2 1 0 0.877546 0.849267 0.097689 3 1 0 -0.939752 1.857152 0.229986 4 1 0 -0.896840 -0.229796 0.150522 5 7 0 0.818979 0.612376 2.816761 6 1 0 1.190224 -0.344785 2.928051 7 1 0 1.085439 1.102395 3.684082 8 1 0 1.448327 0.993790 2.093081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.206932 0.000000 3 H 1.201905 2.082285 0.000000 4 H 1.201282 2.077406 2.088901 0.000000 5 N 2.860077 2.730000 3.366602 3.280567 0.000000 6 H 3.329271 3.087795 4.082264 3.476165 1.032650 7 H 3.765218 3.601320 4.074535 4.264998 1.031196 8 H 2.596250 2.080449 3.149515 3.281845 1.032118 6 7 8 6 H 0.000000 7 H 1.636121 0.000000 8 H 1.598616 1.635471 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.625111 0.001069 0.004292 2 1 0 -1.196740 -0.043165 1.131779 3 1 0 -1.949237 -1.015668 -0.548666 4 1 0 -1.842684 1.069922 -0.498990 5 7 0 1.232544 -0.005382 -0.113232 6 1 0 1.567468 0.932157 0.161016 7 1 0 2.088959 -0.563838 -0.247565 8 1 0 0.829983 -0.347078 0.773591 --------------------------------------------------------------------- Rotational constants (GHZ): 81.5974628 7.2960848 7.2094256 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 33.1210735428 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.83D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009963 -0.001554 -0.000345 Ang= 1.16 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1793254521 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 5 0.002620199 -0.000597315 0.002629309 2 1 -0.006008716 0.000179678 -0.002313506 3 1 0.002492459 -0.004142585 0.001166962 4 1 0.001896472 0.004036382 0.001082943 5 7 0.019035770 -0.003465020 -0.004989789 6 1 -0.007886165 0.007249294 0.001428206 7 1 -0.005709511 -0.003419462 -0.007479000 8 1 -0.006440508 0.000159029 0.008474874 ------------------------------------------------------------------- Cartesian Forces: Max 0.019035770 RMS 0.005884393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009810683 RMS 0.004032703 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.80D-03 DEPred=-1.27D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 1.4133D+00 1.8824D+00 Trust test= 1.41D+00 RLast= 6.27D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00026 0.00233 0.01351 0.06270 0.07142 Eigenvalues --- 0.07379 0.09724 0.15997 0.16000 0.16122 Eigenvalues --- 0.16602 0.22462 0.26185 0.26200 0.30021 Eigenvalues --- 0.47686 0.47725 1.17237 RFO step: Lambda=-2.97466517D-03 EMin= 2.64256196D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14306860 RMS(Int)= 0.22767746 Iteration 2 RMS(Cart)= 0.06787304 RMS(Int)= 0.18248068 Iteration 3 RMS(Cart)= 0.05520829 RMS(Int)= 0.14486888 Iteration 4 RMS(Cart)= 0.05325062 RMS(Int)= 0.10754624 Iteration 5 RMS(Cart)= 0.05333941 RMS(Int)= 0.07072734 Iteration 6 RMS(Cart)= 0.05332721 RMS(Int)= 0.03599104 Iteration 7 RMS(Cart)= 0.04252390 RMS(Int)= 0.01966319 Iteration 8 RMS(Cart)= 0.00003865 RMS(Int)= 0.01966316 Iteration 9 RMS(Cart)= 0.00000184 RMS(Int)= 0.01966316 Iteration 10 RMS(Cart)= 0.00000009 RMS(Int)= 0.01966316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28077 -0.00578 0.02391 -0.00039 0.02352 2.30429 R2 2.27127 -0.00481 0.01879 -0.00062 0.01817 2.28944 R3 2.27009 -0.00450 0.01874 -0.00001 0.01873 2.28882 R4 5.40476 -0.00278 -1.06258 -0.29517 -1.35775 4.04701 R5 1.95143 -0.00940 0.04196 0.00337 0.04533 1.99675 R6 1.94868 -0.00939 0.03858 0.00270 0.04128 1.98996 R7 1.95042 -0.00981 0.04037 0.00229 0.04266 1.99308 A1 2.08805 -0.00061 -0.00614 -0.00158 -0.00808 2.07997 A2 2.08090 -0.00006 -0.01369 -0.00216 -0.02725 2.05365 A3 1.24895 0.00643 0.11758 0.06483 0.18079 1.42974 A4 2.10725 0.00039 0.00953 -0.00090 0.00670 2.11395 A5 1.82207 -0.00248 -0.03568 -0.02256 -0.05887 1.76319 A6 1.73732 -0.00145 0.02317 -0.00293 0.02029 1.75762 A7 1.88715 0.00097 0.12399 0.02735 0.12639 2.01353 A8 2.56144 -0.00181 -0.01708 -0.01230 -0.04544 2.51599 A9 1.13265 0.00142 0.30637 0.09849 0.40879 1.54143 A10 1.83063 0.00107 -0.07645 -0.00436 -0.10751 1.72311 A11 1.77101 0.00308 -0.11429 0.00730 -0.17170 1.59931 A12 1.83026 -0.00181 -0.07094 -0.01672 -0.04923 1.78103 D1 -1.31108 -0.00226 -0.08100 -0.04750 -0.15002 -1.46110 D2 1.70901 0.00142 0.20645 0.11652 0.31051 2.01951 D3 0.33752 0.00124 -0.21076 -0.02258 -0.21018 0.12734 D4 2.93166 -0.00298 -0.09767 -0.05902 -0.17413 2.75754 D5 -0.33143 0.00070 0.18977 0.10501 0.28639 -0.04504 D6 -1.70292 0.00052 -0.22743 -0.03410 -0.23429 -1.93721 D7 0.74433 -0.00182 -0.10462 -0.04800 -0.16739 0.57694 D8 -2.51876 0.00186 0.18283 0.11602 0.29313 -2.22563 D9 2.39294 0.00168 -0.23437 -0.02308 -0.22756 2.16538 Item Value Threshold Converged? Maximum Force 0.009811 0.000015 NO RMS Force 0.004033 0.000010 NO Maximum Displacement 0.712352 0.000060 NO RMS Displacement 0.329366 0.000040 NO Predicted change in Energy=-4.362050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.199009 0.806413 0.493000 2 1 0 0.970621 0.879165 0.156026 3 1 0 -0.847151 1.824365 0.600091 4 1 0 -0.739523 -0.274915 0.418418 5 7 0 0.683857 0.676366 2.439800 6 1 0 1.001522 -0.288933 2.729226 7 1 0 0.771230 1.159354 3.371457 8 1 0 1.617913 0.883597 1.995991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.219377 0.000000 3 H 1.211521 2.096401 0.000000 4 H 1.211193 2.079746 2.109874 0.000000 5 N 2.141587 2.310625 2.654509 2.648949 0.000000 6 H 2.764375 2.826087 3.523754 2.893314 1.056637 7 H 3.058013 3.233768 3.277478 3.613853 1.053041 8 H 2.359269 1.950508 2.984983 3.064049 1.054691 6 7 8 6 H 0.000000 7 H 1.600946 0.000000 8 H 1.514067 1.638542 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.246077 -0.005074 -0.000884 2 1 0 -1.023789 0.354286 1.142938 3 1 0 -1.510329 -1.168114 -0.213703 4 1 0 -1.484351 0.851627 -0.823245 5 7 0 0.893519 -0.049861 -0.081636 6 1 0 1.358343 0.876997 -0.284993 7 1 0 1.730258 -0.677901 -0.201337 8 1 0 0.905619 0.137500 0.956209 --------------------------------------------------------------------- Rotational constants (GHZ): 75.6188937 11.8415832 11.7439450 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.4368287034 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.22D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983046 0.183271 -0.005647 -0.000678 Ang= 21.13 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1860072482 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0125 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.010033919 -0.000392273 0.017445773 2 1 -0.011973201 0.000878276 -0.010622195 3 1 0.003610820 -0.006879633 -0.002801781 4 1 0.001515686 0.007202821 0.000094032 5 7 0.059158450 -0.021611820 0.017664622 6 1 -0.025233014 0.010566127 -0.006914527 7 1 -0.013800613 -0.000761256 -0.022044060 8 1 -0.023312046 0.010997759 0.007178136 ------------------------------------------------------------------- Cartesian Forces: Max 0.059158450 RMS 0.017383479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030353554 RMS 0.011075614 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.68D-03 DEPred=-4.36D-03 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.62D+00 DXNew= 2.3769D+00 4.8489D+00 Trust test= 1.53D+00 RLast= 1.62D+00 DXMaxT set to 2.38D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -3.61067 0.00012 0.00236 0.01236 0.05657 Eigenvalues --- 0.07216 0.07917 0.09238 0.15882 0.15988 Eigenvalues --- 0.16213 0.17691 0.26184 0.26198 0.29260 Eigenvalues --- 0.47603 0.47725 0.61439 RFO step: Lambda=-3.61151434D+00 EMin=-3.61066698D+00 I= 1 Eig= -3.61D+00 Dot1= -3.32D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.32D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.75D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08851477 RMS(Int)= 0.03245349 Iteration 2 RMS(Cart)= 0.05086876 RMS(Int)= 0.01400600 Iteration 3 RMS(Cart)= 0.00366846 RMS(Int)= 0.01358840 Iteration 4 RMS(Cart)= 0.00014213 RMS(Int)= 0.01358810 Iteration 5 RMS(Cart)= 0.00000775 RMS(Int)= 0.01358810 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.01358810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30429 -0.00850 0.00000 -0.03105 -0.03105 2.27324 R2 2.28944 -0.00796 0.00000 -0.03922 -0.03922 2.25022 R3 2.28882 -0.00711 0.00000 -0.03180 -0.03180 2.25703 R4 4.04701 -0.00501 0.00000 -0.03046 -0.03046 4.01655 R5 1.99675 -0.01913 0.00000 -0.11825 -0.11825 1.87850 R6 1.98996 -0.02100 0.00000 -0.14553 -0.14553 1.84443 R7 1.99308 -0.02151 0.00000 -0.14535 -0.14535 1.84773 A1 2.07997 -0.00387 0.00000 -0.05049 -0.09485 1.98512 A2 2.05365 -0.00293 0.00000 -0.03962 -0.07216 1.98149 A3 1.42974 0.03035 0.00000 0.35621 0.32821 1.75794 A4 2.11395 -0.00321 0.00000 -0.05361 -0.06330 2.05065 A5 1.76319 0.00417 0.00000 0.10681 0.08785 1.85104 A6 1.75762 0.00153 0.00000 0.05018 0.03596 1.79357 A7 2.01353 -0.00477 0.00000 -0.08285 -0.08606 1.92747 A8 2.51599 -0.01372 0.00000 -0.17206 -0.17627 2.33972 A9 1.54143 -0.00135 0.00000 -0.04464 -0.05064 1.49080 A10 1.72311 0.01598 0.00000 0.22888 0.22550 1.94861 A11 1.59931 0.01341 0.00000 0.15393 0.15456 1.75387 A12 1.78103 0.00201 0.00000 0.04486 0.03597 1.81700 D1 -1.46110 -0.00812 0.00000 -0.08091 -0.07707 -1.53817 D2 2.01951 0.00186 0.00000 0.01040 0.01547 2.03499 D3 0.12734 0.00618 0.00000 0.07007 0.07107 0.19841 D4 2.75754 -0.00833 0.00000 -0.07495 -0.08495 2.67258 D5 -0.04504 0.00166 0.00000 0.01636 0.00759 -0.03745 D6 -1.93721 0.00598 0.00000 0.07604 0.06319 -1.87402 D7 0.57694 -0.00695 0.00000 -0.07462 -0.06684 0.51010 D8 -2.22563 0.00303 0.00000 0.01670 0.02570 -2.19993 D9 2.16538 0.00735 0.00000 0.07637 0.08130 2.24668 Item Value Threshold Converged? Maximum Force 0.030354 0.000015 NO RMS Force 0.011076 0.000010 NO Maximum Displacement 0.476359 0.000060 NO RMS Displacement 0.128571 0.000040 NO Predicted change in Energy=-6.493872D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.122553 0.805569 0.585536 2 1 0 0.863445 0.907184 -0.096053 3 1 0 -0.791167 1.790567 0.611199 4 1 0 -0.685617 -0.239840 0.456736 5 7 0 0.747787 0.635324 2.517150 6 1 0 0.947356 -0.315991 2.725302 7 1 0 0.719346 1.182341 3.324984 8 1 0 1.580864 0.900255 2.079156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.202946 0.000000 3 H 1.190767 2.004572 0.000000 4 H 1.194367 2.005201 2.039008 0.000000 5 N 2.125466 2.629850 2.708435 2.658170 0.000000 6 H 2.642196 3.076238 3.453909 2.796211 0.994060 7 H 2.890558 3.435108 3.164841 3.496193 0.976029 8 H 2.267486 2.290474 2.928154 3.011478 0.977775 6 7 8 6 H 0.000000 7 H 1.629910 0.000000 8 H 1.515946 1.540738 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.188554 -0.007924 -0.025881 2 1 0 -1.396188 0.087706 1.155146 3 1 0 -1.527198 -1.051275 -0.489200 4 1 0 -1.457883 0.981041 -0.639005 5 7 0 0.936710 -0.014043 -0.054543 6 1 0 1.285841 0.915386 -0.103785 7 1 0 1.609926 -0.666411 -0.326256 8 1 0 0.871302 -0.128524 0.914302 --------------------------------------------------------------------- Rotational constants (GHZ): 78.9642080 11.9399324 11.8264981 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.2933325923 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 1.21D-02 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993564 -0.112047 0.016552 -0.001235 Ang= -13.01 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1925613847 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.003926770 -0.001045833 -0.002333425 2 1 0.007466642 -0.000246947 0.008962824 3 1 -0.001345385 0.002690008 0.008615872 4 1 -0.000714394 -0.002806692 0.007863036 5 7 -0.014468003 -0.012858296 -0.049128795 6 1 -0.008028373 -0.021817948 0.011720002 7 1 -0.013991668 0.019478933 0.033646983 8 1 0.035007950 0.016606774 -0.019346497 ------------------------------------------------------------------- Cartesian Forces: Max 0.049128795 RMS 0.017512702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042993124 RMS 0.014125270 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00236 0.01659 0.05081 0.06636 Eigenvalues --- 0.07053 0.08957 0.12464 0.15919 0.15995 Eigenvalues --- 0.16693 0.21584 0.26186 0.26210 0.30067 Eigenvalues --- 0.47724 0.48250 0.69956 RFO step: Lambda=-1.82273467D-02 EMin= 4.15222850D-04 Quartic linear search produced a step of -0.37408. Iteration 1 RMS(Cart)= 0.08876962 RMS(Int)= 0.09589340 Iteration 2 RMS(Cart)= 0.05509110 RMS(Int)= 0.05793291 Iteration 3 RMS(Cart)= 0.05341685 RMS(Int)= 0.02062247 Iteration 4 RMS(Cart)= 0.02807985 RMS(Int)= 0.00549867 Iteration 5 RMS(Cart)= 0.00001211 RMS(Int)= 0.00549866 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.00549866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27324 0.00102 0.01161 -0.00234 0.00928 2.28251 R2 2.25022 0.00317 0.01467 -0.00388 0.01079 2.26101 R3 2.25703 0.00195 0.01189 -0.00278 0.00912 2.26614 R4 4.01655 -0.02172 0.01140 -0.71616 -0.70476 3.31179 R5 1.87850 0.02172 0.04424 -0.00819 0.03605 1.91455 R6 1.84443 0.03917 0.05444 -0.00223 0.05221 1.89664 R7 1.84773 0.04299 0.05437 0.00288 0.05726 1.90498 A1 1.98512 0.01125 0.03548 -0.02932 0.01928 2.00440 A2 1.98149 0.01065 0.02699 -0.01829 0.01805 1.99954 A3 1.75794 -0.01852 -0.12278 0.15261 0.03740 1.79535 A4 2.05065 0.00799 0.02368 -0.01869 0.00498 2.05562 A5 1.85104 -0.01152 -0.03286 -0.03418 -0.06241 1.78864 A6 1.79357 -0.01061 -0.01345 -0.02131 -0.03161 1.76197 A7 1.92747 0.00390 0.03219 0.01520 0.03964 1.96711 A8 2.33972 -0.00893 0.06594 -0.14640 -0.08259 2.25713 A9 1.49080 0.00179 0.01894 0.16690 0.18947 1.68026 A10 1.94861 0.00102 -0.08435 0.03720 -0.05417 1.89444 A11 1.75387 0.00683 -0.05782 0.08393 0.01791 1.77178 A12 1.81700 0.00226 -0.01346 -0.01398 -0.01706 1.79995 D1 -1.53817 -0.00677 0.02883 -0.14133 -0.11500 -1.65317 D2 2.03499 0.00441 -0.00579 0.12648 0.11597 2.15096 D3 0.19841 0.00110 -0.02659 0.00878 -0.01393 0.18448 D4 2.67258 -0.00690 0.03178 -0.16208 -0.12769 2.54489 D5 -0.03745 0.00428 -0.00284 0.10573 0.10328 0.06583 D6 -1.87402 0.00096 -0.02364 -0.01197 -0.02663 -1.90065 D7 0.51010 -0.00534 0.02501 -0.11420 -0.09347 0.41663 D8 -2.19993 0.00584 -0.00961 0.15361 0.13751 -2.06242 D9 2.24668 0.00252 -0.03041 0.03591 0.00760 2.25428 Item Value Threshold Converged? Maximum Force 0.042993 0.000015 NO RMS Force 0.014125 0.000010 NO Maximum Displacement 0.414807 0.000060 NO RMS Displacement 0.191145 0.000040 NO Predicted change in Energy=-1.920225D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.040989 0.789694 0.718967 2 1 0 0.913055 0.906350 -0.012541 3 1 0 -0.712086 1.773920 0.830705 4 1 0 -0.605315 -0.265306 0.637901 5 7 0 0.696262 0.652127 2.302908 6 1 0 0.829073 -0.310299 2.590215 7 1 0 0.551632 1.212882 3.122642 8 1 0 1.627828 0.906043 2.013213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.207855 0.000000 3 H 1.196477 2.026037 0.000000 4 H 1.199191 2.025166 2.051101 0.000000 5 N 1.752522 2.339430 2.325779 2.303918 0.000000 6 H 2.338495 2.874304 3.132892 2.423019 1.013137 7 H 2.511561 3.170798 2.676700 3.114082 1.003657 8 H 2.115079 2.148157 2.761654 2.872363 1.008073 6 7 8 6 H 0.000000 7 H 1.637233 0.000000 8 H 1.565384 1.575811 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.995012 -0.007204 -0.021953 2 1 0 -1.256272 0.097209 1.152676 3 1 0 -1.258519 -1.070579 -0.502948 4 1 0 -1.225345 0.973194 -0.672973 5 7 0 0.757472 -0.010232 -0.033169 6 1 0 1.149125 0.910108 -0.194500 7 1 0 1.389950 -0.695729 -0.403833 8 1 0 0.873817 -0.106559 0.963525 --------------------------------------------------------------------- Rotational constants (GHZ): 75.8854684 16.3701583 16.2387170 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.9236513251 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.62D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008757 -0.000442 -0.000505 Ang= 1.01 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2127995751 A.U. after 11 cycles NFock= 11 Conv=0.65D-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 5 -0.003702493 -0.000407809 0.013706988 2 1 0.000943578 -0.000092673 0.000754039 3 1 -0.004402496 0.001824075 -0.003717757 4 1 -0.004747537 -0.000334220 -0.004047994 5 7 0.026003240 -0.008741149 -0.016457310 6 1 -0.008857914 -0.005780762 0.003522597 7 1 -0.016667286 0.008138752 0.007709114 8 1 0.011430907 0.005393785 -0.001469677 ------------------------------------------------------------------- Cartesian Forces: Max 0.026003240 RMS 0.009110173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016010040 RMS 0.006327308 Search for a local minimum. Step number 7 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.02D-02 DEPred=-1.92D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.01D-01 DXNew= 3.9975D+00 2.4026D+00 Trust test= 1.05D+00 RLast= 8.01D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00238 0.01721 0.04242 0.06975 Eigenvalues --- 0.07025 0.08555 0.12087 0.14431 0.15959 Eigenvalues --- 0.16176 0.23616 0.26180 0.26215 0.29796 Eigenvalues --- 0.46592 0.47762 0.58067 RFO step: Lambda=-9.60571913D-03 EMin= 1.40111956D-03 Quartic linear search produced a step of 0.15070. Iteration 1 RMS(Cart)= 0.07040147 RMS(Int)= 0.00994584 Iteration 2 RMS(Cart)= 0.00694010 RMS(Int)= 0.00614230 Iteration 3 RMS(Cart)= 0.00010308 RMS(Int)= 0.00614156 Iteration 4 RMS(Cart)= 0.00000163 RMS(Int)= 0.00614156 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00614156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28251 0.00028 0.00140 -0.00223 -0.00083 2.28169 R2 2.26101 0.00362 0.00163 0.01659 0.01821 2.27923 R3 2.26614 0.00280 0.00137 0.01117 0.01254 2.27868 R4 3.31179 -0.00096 -0.10621 0.21372 0.10751 3.41930 R5 1.91455 0.00533 0.00543 0.02734 0.03277 1.94732 R6 1.89664 0.01325 0.00787 0.05987 0.06774 1.96438 R7 1.90498 0.01234 0.00863 0.06024 0.06887 1.97385 A1 2.00440 -0.00176 0.00291 0.02770 0.02946 2.03386 A2 1.99954 -0.00168 0.00272 0.03250 0.03537 2.03492 A3 1.79535 -0.00384 0.00564 -0.12066 -0.11533 1.68002 A4 2.05562 -0.00582 0.00075 -0.01483 -0.01477 2.04085 A5 1.78864 0.00801 -0.00940 0.01784 0.00791 1.79654 A6 1.76197 0.00916 -0.00476 0.03352 0.02854 1.79050 A7 1.96711 0.00177 0.00597 0.00627 -0.00393 1.96317 A8 2.25713 -0.01601 -0.01245 -0.11473 -0.13552 2.12160 A9 1.68026 0.00681 0.02855 0.09292 0.12430 1.80456 A10 1.89444 0.00644 -0.00816 -0.03513 -0.06326 1.83118 A11 1.77178 0.00318 0.00270 0.09445 0.09127 1.86305 A12 1.79995 0.00323 -0.00257 0.05805 0.06441 1.86435 D1 -1.65317 -0.00580 -0.01733 -0.12600 -0.14018 -1.79334 D2 2.15096 0.00469 0.01748 0.13668 0.14792 2.29888 D3 0.18448 0.00128 -0.00210 0.02317 0.02539 0.20987 D4 2.54489 -0.00551 -0.01924 -0.11699 -0.13364 2.41125 D5 0.06583 0.00499 0.01556 0.14569 0.15445 0.22029 D6 -1.90065 0.00158 -0.00401 0.03217 0.03192 -1.86873 D7 0.41663 -0.00560 -0.01409 -0.12019 -0.13179 0.28484 D8 -2.06242 0.00489 0.02072 0.14249 0.15631 -1.90612 D9 2.25428 0.00148 0.00115 0.02898 0.03377 2.28806 Item Value Threshold Converged? Maximum Force 0.016010 0.000015 NO RMS Force 0.006327 0.000010 NO Maximum Displacement 0.243124 0.000060 NO RMS Displacement 0.071407 0.000040 NO Predicted change in Energy=-6.127023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.077603 0.786985 0.689531 2 1 0 0.917491 0.902660 0.015540 3 1 0 -0.751047 1.777608 0.830426 4 1 0 -0.662521 -0.264655 0.612426 5 7 0 0.775795 0.647958 2.278987 6 1 0 0.815088 -0.323129 2.621523 7 1 0 0.485773 1.210970 3.103290 8 1 0 1.756484 0.927013 2.052288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.207417 0.000000 3 H 1.206115 2.052704 0.000000 4 H 1.205827 2.053127 2.055772 0.000000 5 N 1.809416 2.282135 2.388657 2.383074 0.000000 6 H 2.400384 2.881699 3.173941 2.494638 1.030478 7 H 2.514635 3.132991 2.648907 3.114555 1.039505 8 H 2.289234 2.202918 2.916191 3.056937 1.044516 6 7 8 6 H 0.000000 7 H 1.641343 0.000000 8 H 1.665266 1.673302 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -1.033937 0.005425 -0.007438 2 1 0 -1.159498 -0.973271 0.688438 3 1 0 -1.307046 -0.125002 -1.174963 4 1 0 -1.299361 1.066432 0.500336 5 7 0 0.775456 0.012599 -0.013097 6 1 0 1.168666 0.723568 0.620777 7 1 0 1.316362 0.112010 -0.895201 8 1 0 1.022366 -0.919055 0.389482 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3750050 15.5038179 15.4859448 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 38.9836601018 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 9.17D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.868047 -0.496188 -0.015698 -0.006728 Ang= -59.54 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2163147688 A.U. after 11 cycles NFock= 11 Conv=0.12D-08 -V/T= 2.0119 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.008333438 0.000000649 0.019291181 2 1 -0.004192140 0.000002682 -0.006262934 3 1 -0.000010209 -0.001061543 -0.002695174 4 1 -0.000712355 0.001540391 -0.001845943 5 7 0.016636734 0.002548664 0.007568915 6 1 -0.000291324 0.007679547 -0.006749048 7 1 -0.000118236 -0.004929190 -0.017058025 8 1 -0.019645909 -0.005781200 0.007751028 ------------------------------------------------------------------- Cartesian Forces: Max 0.019645909 RMS 0.008546436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021672143 RMS 0.007007940 Search for a local minimum. Step number 8 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.52D-03 DEPred=-6.13D-03 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 4.0407D+00 1.3979D+00 Trust test= 5.74D-01 RLast= 4.66D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00235 0.02388 0.04992 0.06937 Eigenvalues --- 0.07462 0.08155 0.12381 0.15758 0.16087 Eigenvalues --- 0.16828 0.22162 0.26183 0.26230 0.30738 Eigenvalues --- 0.47545 0.48512 0.63172 RFO step: Lambda=-1.48362897D-02 EMin= 2.19263794D-03 Quartic linear search produced a step of -0.24585. Iteration 1 RMS(Cart)= 0.12213510 RMS(Int)= 0.08438242 Iteration 2 RMS(Cart)= 0.06671363 RMS(Int)= 0.04390490 Iteration 3 RMS(Cart)= 0.05346652 RMS(Int)= 0.01023955 Iteration 4 RMS(Cart)= 0.00736039 RMS(Int)= 0.00881931 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00881931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28169 0.00004 0.00020 -0.01489 -0.01469 2.26700 R2 2.27923 -0.00118 -0.00448 0.00135 -0.00313 2.27610 R3 2.27868 -0.00088 -0.00308 0.00008 -0.00301 2.27568 R4 3.41930 -0.00903 -0.02643 -0.59639 -0.62282 2.79648 R5 1.94732 -0.00949 -0.00806 -0.03072 -0.03877 1.90855 R6 1.96438 -0.01616 -0.01665 -0.01806 -0.03472 1.92966 R7 1.97385 -0.02167 -0.01693 -0.02630 -0.04323 1.93062 A1 2.03386 -0.00469 -0.00724 -0.04996 -0.06586 1.96800 A2 2.03492 -0.00467 -0.00870 -0.05039 -0.07215 1.96276 A3 1.68002 0.01432 0.02835 0.16342 0.18240 1.86242 A4 2.04085 -0.00330 0.00363 -0.06972 -0.06825 1.97260 A5 1.79654 0.00364 -0.00194 0.03876 0.03214 1.82869 A6 1.79050 0.00297 -0.00702 0.07999 0.06625 1.85675 A7 1.96317 -0.00209 0.00097 -0.01116 -0.02556 1.93761 A8 2.12160 -0.00975 0.03332 -0.30345 -0.26895 1.85265 A9 1.80456 0.00608 -0.03056 0.29843 0.27206 2.07662 A10 1.83118 0.00670 0.01555 -0.01709 -0.02441 1.80677 A11 1.86305 -0.00098 -0.02244 0.00853 -0.02360 1.83945 A12 1.86435 0.00071 -0.01583 0.06702 0.06899 1.93334 D1 -1.79334 -0.00050 0.03446 -0.15880 -0.12135 -1.91469 D2 2.29888 0.00082 -0.03637 0.16612 0.11767 2.41655 D3 0.20987 0.00084 -0.00624 0.01496 0.01414 0.22400 D4 2.41125 -0.00111 0.03286 -0.16874 -0.13355 2.27770 D5 0.22029 0.00021 -0.03797 0.15618 0.10546 0.32575 D6 -1.86873 0.00024 -0.00785 0.00502 0.00193 -1.86680 D7 0.28484 -0.00016 0.03240 -0.14026 -0.10053 0.18431 D8 -1.90612 0.00116 -0.03843 0.18467 0.13849 -1.76763 D9 2.28806 0.00119 -0.00830 0.03351 0.03495 2.32301 Item Value Threshold Converged? Maximum Force 0.021672 0.000015 NO RMS Force 0.007008 0.000010 NO Maximum Displacement 0.539368 0.000060 NO RMS Displacement 0.192768 0.000040 NO Predicted change in Energy=-1.285517D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.039233 0.771327 0.864814 2 1 0 0.848108 0.903082 -0.011263 3 1 0 -0.655047 1.745045 1.008251 4 1 0 -0.594338 -0.247037 0.756621 5 7 0 0.797525 0.658689 2.130602 6 1 0 0.746016 -0.279304 2.501461 7 1 0 0.287268 1.215481 2.817868 8 1 0 1.790696 0.898128 2.135654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.199645 0.000000 3 H 1.204461 2.001945 0.000000 4 H 1.204236 1.998266 2.008829 0.000000 5 N 1.479835 2.156356 2.133027 2.155330 0.000000 6 H 2.069294 2.778892 2.879347 2.200467 1.009960 7 H 2.018221 2.901054 2.107868 2.676739 1.021134 8 H 2.167656 2.344728 2.823113 2.983542 1.021639 6 7 8 6 H 0.000000 7 H 1.595288 0.000000 8 H 1.616018 1.681198 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.830452 -0.009318 0.000349 2 1 0 -1.177627 -1.134412 -0.229392 3 1 0 -1.140932 0.761356 -0.871654 4 1 0 -1.164594 0.360443 1.096620 5 7 0 0.649366 -0.010874 -0.006611 6 1 0 1.016109 0.121364 0.925071 7 1 0 0.931969 0.838903 -0.497253 8 1 0 1.141778 -0.824944 -0.378855 --------------------------------------------------------------------- Rotational constants (GHZ): 75.2986877 20.9833444 20.8650201 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.6224279787 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 6.69D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.916996 -0.398724 -0.005456 -0.010358 Ang= -47.02 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2060830333 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0069 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.028049630 0.006759341 -0.059424478 2 1 0.000221423 0.000131533 -0.008383168 3 1 -0.005009943 0.003636222 -0.006414422 4 1 -0.004945192 -0.001710216 -0.003322736 5 7 0.027644317 -0.008161217 0.073622236 6 1 0.003184924 -0.010234115 0.001508410 7 1 0.010830979 0.002644012 0.003222666 8 1 -0.003876879 0.006934439 -0.000808509 ------------------------------------------------------------------- Cartesian Forces: Max 0.073622236 RMS 0.021523853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086360412 RMS 0.017206022 Search for a local minimum. Step number 9 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 1.02D-02 DEPred=-1.29D-02 R=-7.96D-01 Trust test=-7.96D-01 RLast= 8.29D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57141. Iteration 1 RMS(Cart)= 0.08812331 RMS(Int)= 0.03018740 Iteration 2 RMS(Cart)= 0.03955487 RMS(Int)= 0.00234194 Iteration 3 RMS(Cart)= 0.00005224 RMS(Int)= 0.00234148 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00234148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26700 0.00629 0.00839 0.00000 0.00839 2.27539 R2 2.27610 0.00506 0.00179 0.00000 0.00179 2.27789 R3 2.27568 0.00435 0.00172 0.00000 0.00172 2.27739 R4 2.79648 0.08636 0.35588 0.00000 0.35588 3.15237 R5 1.90855 0.00990 0.02216 0.00000 0.02216 1.93070 R6 1.92966 -0.00180 0.01984 0.00000 0.01984 1.94950 R7 1.93062 -0.00215 0.02470 0.00000 0.02470 1.95532 A1 1.96800 -0.00708 0.03763 0.00000 0.03978 2.00778 A2 1.96276 -0.00546 0.04123 0.00000 0.04431 2.00707 A3 1.86242 0.00710 -0.10423 0.00000 -0.10233 1.76009 A4 1.97260 -0.00655 0.03900 0.00000 0.03965 2.01225 A5 1.82869 0.01069 -0.01837 0.00000 -0.01740 1.81129 A6 1.85675 0.00439 -0.03785 0.00000 -0.03657 1.82018 A7 1.93761 0.00145 0.01461 0.00000 0.01946 1.95707 A8 1.85265 0.01223 0.15368 0.00000 0.15460 2.00725 A9 2.07662 -0.00746 -0.15546 0.00000 -0.15701 1.91961 A10 1.80677 -0.00078 0.01395 0.00000 0.02029 1.82706 A11 1.83945 0.00226 0.01349 0.00000 0.01583 1.85528 A12 1.93334 -0.00725 -0.03942 0.00000 -0.04410 1.88923 D1 -1.91469 0.00369 0.06934 0.00000 0.06865 -1.84604 D2 2.41655 -0.00255 -0.06724 0.00000 -0.06418 2.35237 D3 0.22400 0.00212 -0.00808 0.00000 -0.00960 0.21440 D4 2.27770 0.00312 0.07631 0.00000 0.07580 2.35350 D5 0.32575 -0.00312 -0.06026 0.00000 -0.05702 0.26873 D6 -1.86680 0.00155 -0.00110 0.00000 -0.00245 -1.86924 D7 0.18431 0.00328 0.05744 0.00000 0.05573 0.24004 D8 -1.76763 -0.00296 -0.07913 0.00000 -0.07710 -1.84473 D9 2.32301 0.00171 -0.01997 0.00000 -0.02252 2.30048 Item Value Threshold Converged? Maximum Force 0.086360 0.000015 NO RMS Force 0.017206 0.000010 NO Maximum Displacement 0.317033 0.000060 NO RMS Displacement 0.111429 0.000040 NO Predicted change in Energy=-1.120650D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.029398 0.779862 0.765439 2 1 0 0.890975 0.903482 -0.001017 3 1 0 -0.711978 1.763415 0.905841 4 1 0 -0.634832 -0.257885 0.671079 5 7 0 0.784920 0.651041 2.215629 6 1 0 0.785754 -0.306142 2.572895 7 1 0 0.396580 1.217209 2.985635 8 1 0 1.777439 0.914429 2.088507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.204086 0.000000 3 H 1.205406 2.032568 0.000000 4 H 1.205145 2.031890 2.036350 0.000000 5 N 1.668161 2.233493 2.278952 2.286368 0.000000 6 H 2.260702 2.845924 3.050464 2.374299 1.021684 7 H 2.302607 3.043508 2.419253 2.932044 1.031631 8 H 2.243496 2.269812 2.883864 3.033558 1.034711 6 7 8 6 H 0.000000 7 H 1.625549 0.000000 8 H 1.645559 1.674301 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.946958 0.002947 -0.000919 2 1 0 -1.172436 -1.174724 -0.110793 3 1 0 -1.235485 0.669524 -0.962912 4 1 0 -1.244031 0.481086 1.064682 5 7 0 0.721202 0.004616 -0.002236 6 1 0 1.106672 0.176343 0.928227 7 1 0 1.156112 0.722509 -0.602024 8 1 0 1.075546 -0.921787 -0.296929 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2255362 17.5570452 17.5095273 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3801172459 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.06D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Lowest energy guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937478 -0.348020 -0.002037 -0.003505 Ang= -40.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998472 0.054718 0.001061 0.007632 Ang= 6.34 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2202422308 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.002281556 0.001032754 0.003854877 2 1 -0.002120236 0.000122128 -0.006802483 3 1 -0.001670563 0.000796665 -0.003415468 4 1 -0.002272972 0.000011218 -0.002251797 5 7 0.013197102 0.000551559 0.019216201 6 1 0.000630390 0.000405148 -0.003890134 7 1 0.003824651 -0.002034261 -0.010312035 8 1 -0.013869928 -0.000885213 0.003600838 ------------------------------------------------------------------- Cartesian Forces: Max 0.019216201 RMS 0.006415794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013972043 RMS 0.004958679 Search for a local minimum. Step number 10 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.01979 0.03421 0.06426 0.06891 Eigenvalues --- 0.07006 0.08286 0.09740 0.13748 0.16025 Eigenvalues --- 0.16211 0.20375 0.26179 0.26202 0.28584 Eigenvalues --- 0.46549 0.47629 0.59735 RFO step: Lambda=-5.09226804D-03 EMin= 2.34385706D-03 Quartic linear search produced a step of -0.01370. Iteration 1 RMS(Cart)= 0.05319190 RMS(Int)= 0.00270769 Iteration 2 RMS(Cart)= 0.00214124 RMS(Int)= 0.00112800 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00112799 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27539 0.00272 0.00009 0.00876 0.00885 2.28424 R2 2.27789 0.00120 0.00002 -0.00171 -0.00169 2.27620 R3 2.27739 0.00131 0.00002 0.00004 0.00006 2.27746 R4 3.15237 0.00949 0.00366 0.06294 0.06660 3.21897 R5 1.93070 -0.00174 0.00023 -0.03058 -0.03035 1.90035 R6 1.94950 -0.01025 0.00020 -0.05554 -0.05533 1.89417 R7 1.95532 -0.01397 0.00025 -0.06583 -0.06558 1.88974 A1 2.00778 -0.00519 0.00036 -0.04346 -0.04654 1.96124 A2 2.00707 -0.00492 0.00038 -0.03942 -0.04088 1.96619 A3 1.76009 0.01128 -0.00110 0.11694 0.11360 1.87370 A4 2.01225 -0.00404 0.00039 -0.02579 -0.02566 1.98660 A5 1.81129 0.00504 -0.00020 0.02931 0.02746 1.83874 A6 1.82018 0.00323 -0.00041 0.00430 0.00297 1.82315 A7 1.95707 -0.00228 0.00008 -0.00673 -0.00643 1.95064 A8 2.00725 -0.00374 0.00157 -0.04476 -0.04395 1.96330 A9 1.91961 0.00231 -0.00158 -0.01927 -0.02189 1.89772 A10 1.82706 0.00430 0.00006 0.07958 0.08002 1.90708 A11 1.85528 0.00068 0.00011 0.01702 0.01713 1.87240 A12 1.88923 -0.00093 -0.00034 -0.01827 -0.02061 1.86863 D1 -1.84604 0.00059 0.00072 0.06424 0.06532 -1.78072 D2 2.35237 -0.00062 -0.00073 -0.00322 -0.00286 2.34951 D3 0.21440 0.00152 -0.00006 0.06865 0.06850 0.28290 D4 2.35350 0.00005 0.00079 0.05559 0.05537 2.40887 D5 0.26873 -0.00117 -0.00066 -0.01187 -0.01281 0.25592 D6 -1.86924 0.00098 0.00001 0.06000 0.05856 -1.81069 D7 0.24004 0.00091 0.00061 0.06957 0.07055 0.31059 D8 -1.84473 -0.00030 -0.00084 0.00211 0.00236 -1.84237 D9 2.30048 0.00184 -0.00017 0.07398 0.07373 2.37421 Item Value Threshold Converged? Maximum Force 0.013972 0.000015 NO RMS Force 0.004959 0.000010 NO Maximum Displacement 0.159471 0.000060 NO RMS Displacement 0.052985 0.000040 NO Predicted change in Energy=-2.742172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.008756 0.783491 0.772262 2 1 0 0.835523 0.896271 -0.085405 3 1 0 -0.690511 1.770947 0.877098 4 1 0 -0.642116 -0.236618 0.668877 5 7 0 0.799439 0.632980 2.264157 6 1 0 0.823275 -0.321226 2.580703 7 1 0 0.395757 1.208502 2.978663 8 1 0 1.746850 0.931064 2.147655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208768 0.000000 3 H 1.204513 2.005057 0.000000 4 H 1.205178 2.008929 2.018914 0.000000 5 N 1.703403 2.364543 2.332134 2.319310 0.000000 6 H 2.276650 2.930970 3.093705 2.410313 1.005624 7 H 2.283084 3.111173 2.431645 2.915590 1.002350 8 H 2.235091 2.412112 2.874099 3.042601 1.000007 6 7 8 6 H 0.000000 7 H 1.637441 0.000000 8 H 1.615164 1.610279 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.951715 -0.000203 0.005425 2 1 0 -1.314927 -0.090825 -1.143917 3 1 0 -1.269703 1.048509 0.505363 4 1 0 -1.250870 -0.964062 0.664163 5 7 0 0.751683 0.000206 0.001467 6 1 0 1.125378 -0.895057 0.266300 7 1 0 1.136303 0.708540 0.597314 8 1 0 1.070614 0.192469 -0.926613 --------------------------------------------------------------------- Rotational constants (GHZ): 75.1934082 16.9183433 16.8696217 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2809337278 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.66D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.759162 -0.650858 -0.006972 0.002751 Ang= -81.22 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2209210037 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 5 -0.002750595 -0.001228571 -0.000643821 2 1 0.003276657 -0.000892426 0.003334647 3 1 -0.000703770 0.001432289 0.001841651 4 1 -0.001660934 -0.000935527 0.000683720 5 7 -0.003542789 0.000313381 -0.015930832 6 1 -0.001748432 -0.009414279 0.003317196 7 1 -0.008363991 0.005584884 0.009104532 8 1 0.015493853 0.005140249 -0.001707094 ------------------------------------------------------------------- Cartesian Forces: Max 0.015930832 RMS 0.006002598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016410118 RMS 0.004896206 Search for a local minimum. Step number 11 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 11 DE= -6.79D-04 DEPred=-2.74D-03 R= 2.48D-01 Trust test= 2.48D-01 RLast= 2.58D-01 DXMaxT set to 1.20D+00 ITU= 0 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.02072 0.03527 0.06291 0.06514 Eigenvalues --- 0.07398 0.09365 0.10949 0.15990 0.16058 Eigenvalues --- 0.17089 0.22259 0.26183 0.26270 0.29784 Eigenvalues --- 0.47290 0.47704 0.66028 RFO step: Lambda=-8.58144537D-04 EMin= 2.29163855D-03 Quartic linear search produced a step of -0.42387. Iteration 1 RMS(Cart)= 0.05037893 RMS(Int)= 0.00226505 Iteration 2 RMS(Cart)= 0.00195350 RMS(Int)= 0.00065275 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00065274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28424 -0.00016 -0.00375 0.00101 -0.00274 2.28150 R2 2.27620 0.00173 0.00072 0.00456 0.00528 2.28148 R3 2.27746 0.00161 -0.00003 0.00404 0.00401 2.28147 R4 3.21897 -0.00384 -0.02823 0.00306 -0.02517 3.19380 R5 1.90035 0.00994 0.01286 0.00649 0.01936 1.91971 R6 1.89417 0.01307 0.02345 0.00435 0.02780 1.92197 R7 1.88974 0.01641 0.02780 0.00314 0.03094 1.92068 A1 1.96124 0.00383 0.01973 0.00094 0.02162 1.98286 A2 1.96619 0.00294 0.01733 0.00074 0.01882 1.98501 A3 1.87370 -0.00793 -0.04815 0.00753 -0.03993 1.83376 A4 1.98660 0.00070 0.01087 -0.01422 -0.00322 1.98337 A5 1.83874 -0.00181 -0.01164 -0.00154 -0.01274 1.82600 A6 1.82315 0.00089 -0.00126 0.00856 0.00766 1.83081 A7 1.95064 -0.00113 0.00272 -0.00990 -0.00837 1.94227 A8 1.96330 -0.00230 0.01863 -0.05810 -0.03966 1.92364 A9 1.89772 0.00141 0.00928 0.04927 0.05889 1.95661 A10 1.90708 0.00011 -0.03392 -0.00165 -0.03726 1.86981 A11 1.87240 0.00080 -0.00726 0.01712 0.00925 1.88166 A12 1.86863 0.00139 0.00873 0.00805 0.01806 1.88669 D1 -1.78072 -0.00104 -0.02769 0.07792 0.05047 -1.73025 D2 2.34951 0.00140 0.00121 0.13120 0.13156 2.48107 D3 0.28290 0.00016 -0.02904 0.12439 0.09578 0.37869 D4 2.40887 -0.00060 -0.02347 0.07389 0.05096 2.45984 D5 0.25592 0.00184 0.00543 0.12717 0.13206 0.38798 D6 -1.81069 0.00061 -0.02482 0.12036 0.09628 -1.71441 D7 0.31059 -0.00098 -0.02990 0.08671 0.05692 0.36750 D8 -1.84237 0.00146 -0.00100 0.13999 0.13801 -1.70436 D9 2.37421 0.00022 -0.03125 0.13317 0.10223 2.47645 Item Value Threshold Converged? Maximum Force 0.016410 0.000015 NO RMS Force 0.004896 0.000010 NO Maximum Displacement 0.113106 0.000060 NO RMS Displacement 0.050671 0.000040 NO Predicted change in Energy=-1.275563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.014206 0.780289 0.771645 2 1 0 0.847676 0.849207 -0.070989 3 1 0 -0.662365 1.792609 0.884272 4 1 0 -0.686877 -0.219546 0.698025 5 7 0 0.814894 0.639210 2.237617 6 1 0 0.856361 -0.327758 2.546229 7 1 0 0.335903 1.165368 2.964348 8 1 0 1.768073 0.986031 2.172862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.207320 0.000000 3 H 1.207305 2.020583 0.000000 4 H 1.207301 2.021996 2.020905 0.000000 5 N 1.690084 2.318369 2.311746 2.315841 0.000000 6 H 2.266011 2.869696 3.092667 2.410219 1.015868 7 H 2.253622 3.094372 2.390960 2.846100 1.017061 8 H 2.276457 2.429140 2.866717 3.107304 1.016380 6 7 8 6 H 0.000000 7 H 1.635581 0.000000 8 H 1.642152 1.646123 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.948586 0.000947 -0.000839 2 1 0 -1.263276 1.129574 -0.292031 3 1 0 -1.253367 -0.310804 1.124997 4 1 0 -1.258116 -0.819292 -0.830885 5 7 0 0.741497 0.002321 -0.000453 6 1 0 1.110753 -0.376291 -0.867800 7 1 0 1.093265 -0.580963 0.754830 8 1 0 1.123190 0.936798 0.118255 --------------------------------------------------------------------- Rotational constants (GHZ): 73.9756153 17.1269167 17.1138005 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2488644011 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.50D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.754361 -0.656425 0.004622 0.004906 Ang= -82.06 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2223055777 A.U. after 10 cycles NFock= 10 Conv=0.13D-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 5 0.000686412 0.000225647 -0.000202173 2 1 0.000609072 -0.000710995 -0.000241947 3 1 0.000111465 0.000959880 -0.000057262 4 1 -0.000631506 -0.000378514 0.000597374 5 7 -0.002427273 -0.000100631 0.000622150 6 1 0.001117711 -0.001965237 -0.000827027 7 1 0.000113622 0.000500099 0.000424659 8 1 0.000420498 0.001469751 -0.000315775 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427273 RMS 0.000873171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001665051 RMS 0.000654482 Search for a local minimum. Step number 12 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 10 11 12 DE= -1.38D-03 DEPred=-1.28D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 2.0203D+00 9.6479D-01 Trust test= 1.09D+00 RLast= 3.22D-01 DXMaxT set to 1.20D+00 ITU= 1 0 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.02416 0.04349 0.06464 0.06606 Eigenvalues --- 0.06898 0.08049 0.10949 0.15844 0.16031 Eigenvalues --- 0.17545 0.21724 0.26182 0.26244 0.29981 Eigenvalues --- 0.47396 0.47711 0.64201 RFO step: Lambda=-8.85209816D-04 EMin= 1.33605203D-03 Quartic linear search produced a step of 0.14015. Iteration 1 RMS(Cart)= 0.09033722 RMS(Int)= 0.00663220 Iteration 2 RMS(Cart)= 0.00590650 RMS(Int)= 0.00008138 Iteration 3 RMS(Cart)= 0.00002871 RMS(Int)= 0.00007485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28150 0.00056 -0.00038 0.00341 0.00303 2.28453 R2 2.28148 0.00074 0.00074 0.00519 0.00593 2.28740 R3 2.28147 0.00063 0.00056 0.00454 0.00511 2.28657 R4 3.19380 -0.00046 -0.00353 -0.02487 -0.02840 3.16540 R5 1.91971 0.00167 0.00271 0.00395 0.00667 1.92638 R6 1.92197 0.00051 0.00390 -0.00037 0.00353 1.92550 R7 1.92068 0.00092 0.00434 -0.00013 0.00421 1.92489 A1 1.98286 0.00028 0.00303 0.00119 0.00417 1.98704 A2 1.98501 0.00034 0.00264 0.00239 0.00503 1.99003 A3 1.83376 -0.00044 -0.00560 -0.00634 -0.01196 1.82181 A4 1.98337 0.00031 -0.00045 -0.00408 -0.00454 1.97883 A5 1.82600 -0.00002 -0.00179 0.00611 0.00431 1.83031 A6 1.83081 -0.00068 0.00107 0.00085 0.00192 1.83273 A7 1.94227 -0.00062 -0.00117 -0.00388 -0.00522 1.93705 A8 1.92364 0.00066 -0.00556 -0.01152 -0.01725 1.90640 A9 1.95661 -0.00095 0.00825 -0.00993 -0.00176 1.95485 A10 1.86981 0.00069 -0.00522 0.01993 0.01446 1.88428 A11 1.88166 0.00052 0.00130 0.01669 0.01791 1.89957 A12 1.88669 -0.00022 0.00253 -0.00962 -0.00718 1.87951 D1 -1.73025 0.00099 0.00707 0.18960 0.19674 -1.53351 D2 2.48107 0.00010 0.01844 0.17466 0.19307 2.67414 D3 0.37869 0.00056 0.01342 0.20139 0.21483 0.59352 D4 2.45984 0.00088 0.00714 0.18833 0.19551 2.65534 D5 0.38798 -0.00001 0.01851 0.17339 0.19184 0.57981 D6 -1.71441 0.00045 0.01349 0.20012 0.21360 -1.50081 D7 0.36750 0.00086 0.00798 0.18977 0.19779 0.56529 D8 -1.70436 -0.00003 0.01934 0.17482 0.19412 -1.51024 D9 2.47645 0.00042 0.01433 0.20156 0.21588 2.69233 Item Value Threshold Converged? Maximum Force 0.001665 0.000015 NO RMS Force 0.000654 0.000010 NO Maximum Displacement 0.206831 0.000060 NO RMS Displacement 0.092746 0.000040 NO Predicted change in Energy=-6.121459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.011226 0.779579 0.780785 2 1 0 0.854646 0.754818 -0.062511 3 1 0 -0.590041 1.839928 0.856943 4 1 0 -0.756535 -0.173128 0.749600 5 7 0 0.815646 0.636149 2.230448 6 1 0 0.950527 -0.343381 2.478426 7 1 0 0.272191 1.075965 2.971687 8 1 0 1.724252 1.095481 2.198632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208923 0.000000 3 H 1.210441 2.027309 0.000000 4 H 1.210003 2.028919 2.022779 0.000000 5 N 1.675056 2.296359 2.304681 2.306425 0.000000 6 H 2.251220 2.769765 3.125604 2.435546 1.019395 7 H 2.228951 3.106244 2.408159 2.748851 1.018929 8 H 2.263176 2.446433 2.776740 3.140599 1.018608 6 7 8 6 H 0.000000 7 H 1.648632 0.000000 8 H 1.657486 1.645137 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.939367 0.001602 -0.002766 2 1 0 -1.238676 0.702877 -0.940915 3 1 0 -1.250007 0.463341 1.072161 4 1 0 -1.253629 -1.159306 -0.135581 5 7 0 0.735688 0.000176 -0.002105 6 1 0 1.100360 -0.740770 -0.599751 7 1 0 1.070742 -0.166991 0.945529 8 1 0 1.118227 0.891605 -0.312880 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4271899 17.3919153 17.3802503 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3628787387 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.955856 0.293830 0.001288 0.001471 Ang= 34.18 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2231909298 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000603320 0.000415798 -0.001689431 2 1 -0.000632792 -0.000791065 -0.000900422 3 1 0.001074771 0.000168423 -0.000188546 4 1 0.000120492 0.000304161 0.000590540 5 7 -0.003217326 0.000616570 0.002444249 6 1 0.001870405 0.001799796 -0.000604912 7 1 0.000864899 -0.001771591 0.000609482 8 1 -0.000683770 -0.000742093 -0.000260960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217326 RMS 0.001225706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180165 RMS 0.000946428 Search for a local minimum. Step number 13 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -8.85D-04 DEPred=-6.12D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 6.07D-01 DXNew= 2.0203D+00 1.8206D+00 Trust test= 1.45D+00 RLast= 6.07D-01 DXMaxT set to 1.82D+00 ITU= 1 1 0 0 -1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00006 0.03546 0.04841 0.06590 0.06616 Eigenvalues --- 0.07033 0.09838 0.10929 0.16025 0.16657 Eigenvalues --- 0.19785 0.25572 0.26184 0.29008 0.30700 Eigenvalues --- 0.47683 0.48737 0.82715 Eigenvalue 1 is 5.81D-05 Eigenvector: D9 D3 D6 D8 D2 1 0.34539 0.34378 0.34054 0.33105 0.32944 D7 D1 D5 D4 R4 1 0.32840 0.32679 0.32620 0.32354 -0.03540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.43883253D-04. DidBck=F Rises=F RFO-DIIS coefs: 5.10405 -4.10405 Iteration 1 RMS(Cart)= 0.17319842 RMS(Int)= 0.64163178 Iteration 2 RMS(Cart)= 0.12456037 RMS(Int)= 0.52410970 Iteration 3 RMS(Cart)= 0.10477682 RMS(Int)= 0.40958137 Iteration 4 RMS(Cart)= 0.09834256 RMS(Int)= 0.29599194 Iteration 5 RMS(Cart)= 0.09803379 RMS(Int)= 0.18267285 Iteration 6 RMS(Cart)= 0.09785381 RMS(Int)= 0.07016554 Iteration 7 RMS(Cart)= 0.06032602 RMS(Int)= 0.00816894 Iteration 8 RMS(Cart)= 0.00212697 RMS(Int)= 0.00789346 Iteration 9 RMS(Cart)= 0.00001532 RMS(Int)= 0.00789345 Iteration 10 RMS(Cart)= 0.00000052 RMS(Int)= 0.00789345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28453 0.00019 0.01244 0.03277 0.04521 2.32974 R2 2.28740 -0.00038 0.02432 0.07816 0.10248 2.38988 R3 2.28657 -0.00033 0.02095 0.06670 0.08765 2.37423 R4 3.16540 0.00133 -0.11655 -0.40371 -0.52026 2.64513 R5 1.92638 -0.00163 0.02736 0.10433 0.13169 2.05807 R6 1.92550 -0.00078 0.01449 0.06474 0.07922 2.00472 R7 1.92489 -0.00094 0.01728 0.07499 0.09227 2.01716 A1 1.98704 -0.00041 0.01713 0.08731 0.10449 2.09153 A2 1.99003 -0.00045 0.02063 0.06575 0.08446 2.07449 A3 1.82181 0.00195 -0.04907 -0.12823 -0.17795 1.64386 A4 1.97883 0.00056 -0.01863 -0.05928 -0.07799 1.90085 A5 1.83031 -0.00054 0.01767 0.00944 0.02709 1.85740 A6 1.83273 -0.00104 0.00788 0.00331 0.01070 1.84343 A7 1.93705 0.00074 -0.02142 -0.09799 -0.12616 1.81089 A8 1.90640 0.00218 -0.07078 -0.23297 -0.31670 1.58970 A9 1.95485 -0.00090 -0.00722 0.08353 0.07314 2.02799 A10 1.88428 -0.00097 0.05936 0.14005 0.16799 2.05226 A11 1.89957 -0.00089 0.07349 0.13269 0.20314 2.10271 A12 1.87951 -0.00020 -0.02945 -0.01953 -0.05812 1.82139 D1 -1.53351 0.00127 0.80743 4.09629 -1.37076 -2.90427 D2 2.67414 0.00064 0.79237 4.13043 -1.36835 1.30579 D3 0.59352 0.00001 0.88167 4.25583 -1.14828 -0.55476 D4 2.65534 0.00108 0.80237 4.05185 -1.41960 1.23574 D5 0.57981 0.00045 0.78731 4.08600 -1.41720 -0.83738 D6 -1.50081 -0.00017 0.87661 4.21139 -1.19712 -2.69793 D7 0.56529 0.00118 0.81174 4.11312 -1.34842 -0.78313 D8 -1.51024 0.00055 0.79668 4.14727 -1.34602 -2.85625 D9 2.69233 -0.00007 0.88598 4.27266 -1.12594 1.56638 Item Value Threshold Converged? Maximum Force 0.002180 0.000015 NO RMS Force 0.000946 0.000010 NO Maximum Displacement 1.340771 0.000060 NO RMS Displacement 0.650074 0.000040 NO Predicted change in Energy=-1.859757D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.040827 0.762739 0.936192 2 1 0 0.932453 1.362374 0.331750 3 1 0 -1.009476 1.377537 1.280104 4 1 0 -0.269145 -0.396957 0.565343 5 7 0 0.800642 0.595857 2.099857 6 1 0 0.241021 -0.143775 2.670705 7 1 0 0.668996 1.616784 2.356346 8 1 0 1.854141 0.490853 1.963713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.232846 0.000000 3 H 1.264669 2.161179 0.000000 4 H 1.256387 2.143280 2.051292 0.000000 5 N 1.399745 1.931613 2.135309 2.117749 0.000000 6 H 1.967328 2.866579 2.410789 2.181037 1.089082 7 H 1.772237 2.057456 2.008184 2.853586 1.060852 8 H 2.101862 2.066969 3.074708 2.692952 1.067436 6 7 8 6 H 0.000000 7 H 1.838899 0.000000 8 H 1.872096 1.681205 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.773239 0.052197 -0.035071 2 1 0 -0.771290 1.264977 -0.256589 3 1 0 -1.192883 -0.383904 1.075381 4 1 0 -1.143428 -0.730021 -0.945896 5 7 0 0.622473 -0.047003 0.002755 6 1 0 0.807488 -1.118873 -0.051669 7 1 0 0.648965 0.408080 0.960672 8 1 0 1.160031 0.627779 -0.625831 --------------------------------------------------------------------- Rotational constants (GHZ): 66.1234679 23.7460548 22.9898446 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 43.0500777269 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 6.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991136 -0.121040 0.038352 0.039095 Ang= -15.27 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1594372900 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.059889326 -0.007462430 -0.110644173 2 1 -0.020898112 0.006184015 -0.025096998 3 1 0.013907074 -0.004183993 -0.011033672 4 1 0.003082165 0.016111645 -0.010773174 5 7 0.050420617 0.003551440 0.123684201 6 1 0.041354525 0.036201101 -0.002074290 7 1 0.009947939 -0.035341175 0.024848071 8 1 -0.037924881 -0.015060603 0.011090035 ------------------------------------------------------------------- Cartesian Forces: Max 0.123684201 RMS 0.042001156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.166876978 RMS 0.039432325 Search for a local minimum. Step number 14 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 DE= 6.38D-02 DEPred=-1.86D-01 R=-3.43D-01 Trust test=-3.43D-01 RLast= 4.00D+00 DXMaxT set to 9.10D-01 ITU= -1 1 1 0 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02166330 RMS(Int)= 0.00009235 Iteration 2 RMS(Cart)= 0.00008001 RMS(Int)= 0.00004935 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32974 0.00020 0.00000 0.00006 0.00006 2.32980 R2 2.38988 -0.01658 0.00000 -0.00497 -0.00497 2.38491 R3 2.37423 -0.01245 0.00000 -0.00373 -0.00373 2.37050 R4 2.64513 0.16688 0.00000 0.05000 0.05000 2.69513 R5 2.05807 -0.04692 0.00000 -0.01406 -0.01406 2.04401 R6 2.00472 -0.02924 0.00000 -0.00876 -0.00876 1.99596 R7 2.01716 -0.03736 0.00000 -0.01119 -0.01119 2.00597 A1 2.09153 -0.02460 0.00000 -0.00737 -0.00744 2.08409 A2 2.07449 -0.02426 0.00000 -0.00727 -0.00739 2.06710 A3 1.64386 0.05940 0.00000 0.01780 0.01773 1.66158 A4 1.90085 -0.01007 0.00000 -0.00302 -0.00304 1.89781 A5 1.85740 0.00416 0.00000 0.00125 0.00122 1.85862 A6 1.84343 0.02103 0.00000 0.00630 0.00626 1.84968 A7 1.81089 0.03630 0.00000 0.01088 0.01084 1.82173 A8 1.58970 0.04953 0.00000 0.01484 0.01479 1.60448 A9 2.02799 -0.00256 0.00000 -0.00077 -0.00078 2.02721 A10 2.05226 -0.02460 0.00000 -0.00737 -0.00751 2.04475 A11 2.10271 -0.02744 0.00000 -0.00822 -0.00823 2.09448 A12 1.82139 -0.01180 0.00000 -0.00354 -0.00356 1.81783 D1 -2.90427 -0.00265 0.00000 -0.00079 -0.00077 -2.90504 D2 1.30579 0.00295 0.00000 0.00088 0.00083 1.30662 D3 -0.55476 -0.00903 0.00000 -0.00271 -0.00273 -0.55748 D4 1.23574 -0.00089 0.00000 -0.00027 -0.00024 1.23550 D5 -0.83738 0.00470 0.00000 0.00141 0.00136 -0.83603 D6 -2.69793 -0.00728 0.00000 -0.00218 -0.00220 -2.70013 D7 -0.78313 -0.00104 0.00000 -0.00031 -0.00024 -0.78337 D8 -2.85625 0.00456 0.00000 0.00137 0.00136 -2.85490 D9 1.56638 -0.00742 0.00000 -0.00222 -0.00220 1.56419 Item Value Threshold Converged? Maximum Force 0.166877 0.000015 NO RMS Force 0.039432 0.000010 NO Maximum Displacement 0.049552 0.000060 NO RMS Displacement 0.021615 0.000040 NO Predicted change in Energy=-5.145767D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.035914 0.763118 0.924816 2 1 0 0.916224 1.364387 0.305528 3 1 0 -1.013942 1.376919 1.262149 4 1 0 -0.276018 -0.392247 0.548810 5 7 0 0.806005 0.594674 2.113362 6 1 0 0.256236 -0.138503 2.687953 7 1 0 0.681234 1.608870 2.380627 8 1 0 1.853807 0.488193 1.980765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.232877 0.000000 3 H 1.262040 2.154257 0.000000 4 H 1.254412 2.136911 2.045319 0.000000 5 N 1.426203 1.967961 2.156080 2.143038 0.000000 6 H 1.992515 2.893132 2.437780 2.218922 1.081642 7 H 1.803087 2.102624 2.044118 2.876866 1.056216 8 H 2.120223 2.110260 3.087107 2.713269 1.061512 6 7 8 6 H 0.000000 7 H 1.824387 0.000000 8 H 1.856097 1.670549 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.788030 0.047217 -0.031161 2 1 0 -0.818381 1.261764 -0.240783 3 1 0 -1.199466 -0.401330 1.074403 4 1 0 -1.163519 -0.726164 -0.944637 5 7 0 0.634974 -0.043171 -0.000415 6 1 0 0.838192 -1.103605 -0.064690 7 1 0 0.677988 0.398688 0.957970 8 1 0 1.160522 0.636760 -0.623553 --------------------------------------------------------------------- Rotational constants (GHZ): 66.6408158 23.0122212 22.3179856 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.7257572846 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 6.65D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.004808 -0.003439 -0.004565 Ang= -0.86 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1715335395 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 5 -0.049558036 -0.008448899 -0.093329005 2 1 -0.019734221 0.004549226 -0.021016263 3 1 0.014208475 -0.003906835 -0.009533198 4 1 0.003929824 0.015504131 -0.008828054 5 7 0.039414253 0.006301460 0.103196495 6 1 0.038359642 0.033778914 -0.002758114 7 1 0.007875461 -0.032856038 0.022797178 8 1 -0.034495399 -0.014921959 0.009470961 ------------------------------------------------------------------- Cartesian Forces: Max 0.103196495 RMS 0.035798993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139122993 RMS 0.033829389 Search for a local minimum. Step number 15 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 13 ITU= 0 -1 1 1 0 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02199691 RMS(Int)= 0.00010064 Iteration 2 RMS(Cart)= 0.00008891 RMS(Int)= 0.00005258 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32980 -0.00132 0.00000 -0.00047 -0.00047 2.32933 R2 2.38491 -0.01627 0.00000 -0.00585 -0.00585 2.37906 R3 2.37050 -0.01261 0.00000 -0.00453 -0.00453 2.36596 R4 2.69513 0.13912 0.00000 0.05000 0.05000 2.74513 R5 2.04401 -0.04386 0.00000 -0.01576 -0.01576 2.02824 R6 1.99596 -0.02671 0.00000 -0.00960 -0.00960 1.98636 R7 2.00597 -0.03374 0.00000 -0.01212 -0.01212 1.99384 A1 2.08409 -0.02170 0.00000 -0.00780 -0.00786 2.07623 A2 2.06710 -0.02168 0.00000 -0.00779 -0.00792 2.05918 A3 1.66158 0.05134 0.00000 0.01845 0.01838 1.67996 A4 1.89781 -0.00760 0.00000 -0.00273 -0.00275 1.89506 A5 1.85862 0.00197 0.00000 0.00071 0.00068 1.85930 A6 1.84968 0.01719 0.00000 0.00618 0.00613 1.85582 A7 1.82173 0.03270 0.00000 0.01175 0.01171 1.83345 A8 1.60448 0.04451 0.00000 0.01600 0.01594 1.62042 A9 2.02721 -0.00339 0.00000 -0.00122 -0.00123 2.02598 A10 2.04475 -0.02337 0.00000 -0.00840 -0.00856 2.03619 A11 2.09448 -0.02484 0.00000 -0.00893 -0.00894 2.08554 A12 1.81783 -0.00979 0.00000 -0.00352 -0.00354 1.81429 D1 -2.90504 -0.00208 0.00000 -0.00075 -0.00072 -2.90575 D2 1.30662 0.00273 0.00000 0.00098 0.00092 1.30754 D3 -0.55748 -0.00888 0.00000 -0.00319 -0.00321 -0.56070 D4 1.23550 -0.00021 0.00000 -0.00007 -0.00004 1.23547 D5 -0.83603 0.00461 0.00000 0.00166 0.00160 -0.83443 D6 -2.70013 -0.00700 0.00000 -0.00252 -0.00253 -2.70266 D7 -0.78337 -0.00047 0.00000 -0.00017 -0.00009 -0.78345 D8 -2.85490 0.00435 0.00000 0.00156 0.00155 -2.85335 D9 1.56419 -0.00726 0.00000 -0.00261 -0.00258 1.56160 Item Value Threshold Converged? Maximum Force 0.139123 0.000015 NO RMS Force 0.033829 0.000010 NO Maximum Displacement 0.050328 0.000060 NO RMS Displacement 0.021944 0.000040 NO Predicted change in Energy=-4.091402D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.031131 0.763486 0.913183 2 1 0 0.899400 1.366112 0.278896 3 1 0 -1.017697 1.376165 1.244134 4 1 0 -0.282437 -0.387221 0.532280 5 7 0 0.811007 0.593620 2.126924 6 1 0 0.272025 -0.132407 2.705161 7 1 0 0.693480 1.600271 2.405726 8 1 0 1.852551 0.485385 1.997705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.232627 0.000000 3 H 1.258946 2.146403 0.000000 4 H 1.252014 2.129582 2.038841 0.000000 5 N 1.452662 2.004936 2.176202 2.168077 0.000000 6 H 2.017880 2.919918 2.464503 2.256939 1.073301 7 H 1.834830 2.149568 2.080300 2.900403 1.051137 8 H 2.138013 2.153714 3.098336 2.732598 1.055096 6 7 8 6 H 0.000000 7 H 1.808164 0.000000 8 H 1.838538 1.659185 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.802802 0.042465 -0.027478 2 1 0 -0.865368 1.257629 -0.224534 3 1 0 -1.205946 -0.418223 1.072606 4 1 0 -1.183415 -0.721555 -0.943418 5 7 0 0.647346 -0.039504 -0.003374 6 1 0 0.868519 -1.087145 -0.077574 7 1 0 0.707855 0.388690 0.954684 8 1 0 1.160945 0.644810 -0.620754 --------------------------------------------------------------------- Rotational constants (GHZ): 67.2379419 22.3093191 21.6751740 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.4240789964 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 6.92D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.004899 -0.003276 -0.004336 Ang= -0.84 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1821625807 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 5 -0.040821743 -0.009052915 -0.078280274 2 1 -0.018411552 0.003114132 -0.017152665 3 1 0.014242917 -0.003552988 -0.008071280 4 1 0.004672713 0.014691057 -0.007021223 5 7 0.030062903 0.008800010 0.084713329 6 1 0.034936428 0.030719682 -0.002940778 7 1 0.005843424 -0.029845762 0.020862753 8 1 -0.030525090 -0.014873214 0.007890139 ------------------------------------------------------------------- Cartesian Forces: Max 0.084713329 RMS 0.030271371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114600092 RMS 0.028731062 Search for a local minimum. Step number 16 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 13 ITU= 0 0 -1 1 1 0 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02233031 RMS(Int)= 0.00011005 Iteration 2 RMS(Cart)= 0.00009873 RMS(Int)= 0.00005626 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32933 -0.00262 0.00000 -0.00114 -0.00114 2.32818 R2 2.37906 -0.01572 0.00000 -0.00686 -0.00686 2.37221 R3 2.36596 -0.01254 0.00000 -0.00547 -0.00547 2.36049 R4 2.74513 0.11460 0.00000 0.05000 0.05000 2.79513 R5 2.02824 -0.03991 0.00000 -0.01741 -0.01741 2.01083 R6 1.98636 -0.02370 0.00000 -0.01034 -0.01034 1.97602 R7 1.99384 -0.02957 0.00000 -0.01290 -0.01290 1.98094 A1 2.07623 -0.01882 0.00000 -0.00821 -0.00827 2.06796 A2 2.05918 -0.01903 0.00000 -0.00830 -0.00842 2.05076 A3 1.67996 0.04376 0.00000 0.01909 0.01903 1.69899 A4 1.89506 -0.00527 0.00000 -0.00230 -0.00232 1.89274 A5 1.85930 0.00013 0.00000 0.00006 0.00003 1.85934 A6 1.85582 0.01363 0.00000 0.00595 0.00590 1.86172 A7 1.83345 0.02915 0.00000 0.01272 0.01267 1.84612 A8 1.62042 0.03960 0.00000 0.01728 0.01721 1.63763 A9 2.02598 -0.00401 0.00000 -0.00175 -0.00176 2.02423 A10 2.03619 -0.02200 0.00000 -0.00960 -0.00978 2.02641 A11 2.08554 -0.02232 0.00000 -0.00974 -0.00975 2.07579 A12 1.81429 -0.00781 0.00000 -0.00341 -0.00343 1.81087 D1 -2.90575 -0.00155 0.00000 -0.00067 -0.00064 -2.90639 D2 1.30754 0.00254 0.00000 0.00111 0.00104 1.30857 D3 -0.56070 -0.00869 0.00000 -0.00379 -0.00382 -0.56451 D4 1.23547 0.00043 0.00000 0.00019 0.00023 1.23570 D5 -0.83443 0.00453 0.00000 0.00197 0.00191 -0.83252 D6 -2.70266 -0.00671 0.00000 -0.00293 -0.00294 -2.70560 D7 -0.78345 -0.00001 0.00000 0.00000 0.00008 -0.78337 D8 -2.85335 0.00408 0.00000 0.00178 0.00176 -2.85159 D9 1.56160 -0.00715 0.00000 -0.00312 -0.00309 1.55851 Item Value Threshold Converged? Maximum Force 0.114600 0.000015 NO RMS Force 0.028731 0.000010 NO Maximum Displacement 0.051047 0.000060 NO RMS Displacement 0.022271 0.000040 NO Predicted change in Energy=-3.176025D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.026466 0.763857 0.901242 2 1 0 0.881930 1.367507 0.251883 3 1 0 -1.020645 1.375291 1.226095 4 1 0 -0.288297 -0.381863 0.515821 5 7 0 0.815590 0.592729 2.140514 6 1 0 0.288370 -0.125476 2.722323 7 1 0 0.705666 1.590997 2.431704 8 1 0 1.850380 0.482370 2.014428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.232022 0.000000 3 H 1.255317 2.137508 0.000000 4 H 1.249119 2.121176 2.031849 0.000000 5 N 1.479121 2.042452 2.195524 2.192721 0.000000 6 H 2.043488 2.946928 2.490887 2.294980 1.064087 7 H 1.867563 2.198327 2.116642 2.924166 1.045664 8 H 2.155245 2.197255 3.108305 2.750757 1.048268 6 7 8 6 H 0.000000 7 H 1.790216 0.000000 8 H 1.819469 1.647283 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.817591 0.037921 -0.024005 2 1 0 -0.912318 1.252506 -0.207551 3 1 0 -1.212166 -0.434846 1.069897 4 1 0 -1.202960 -0.715979 -0.942387 5 7 0 0.659574 -0.035979 -0.006122 6 1 0 0.898559 -1.069438 -0.090555 7 1 0 0.738614 0.377848 0.950912 8 1 0 1.161206 0.652155 -0.617435 --------------------------------------------------------------------- Rotational constants (GHZ): 67.9197496 21.6360496 21.0603687 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.1448406442 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.19D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005111 -0.003130 -0.004144 Ang= -0.83 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1914086099 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 5 -0.033464019 -0.009331353 -0.065180961 2 1 -0.016911203 0.001892835 -0.013531293 3 1 0.013988318 -0.003113350 -0.006650366 4 1 0.005294482 0.013653856 -0.005364354 5 7 0.022187678 0.011140890 0.067896506 6 1 0.031054482 0.026962121 -0.002569434 7 1 0.003876158 -0.026309094 0.019057348 8 1 -0.026025896 -0.014895905 0.006342554 ------------------------------------------------------------------- Cartesian Forces: Max 0.067896506 RMS 0.025294181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092962042 RMS 0.024055319 Search for a local minimum. Step number 17 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 13 ITU= 0 0 0 -1 1 1 0 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02265769 RMS(Int)= 0.00012077 Iteration 2 RMS(Cart)= 0.00010932 RMS(Int)= 0.00006058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32818 -0.00368 0.00000 -0.00198 -0.00198 2.32620 R2 2.37221 -0.01491 0.00000 -0.00802 -0.00802 2.36419 R3 2.36049 -0.01220 0.00000 -0.00656 -0.00656 2.35393 R4 2.79513 0.09296 0.00000 0.05000 0.05000 2.84513 R5 2.01083 -0.03499 0.00000 -0.01882 -0.01882 1.99201 R6 1.97602 -0.02022 0.00000 -0.01087 -0.01087 1.96514 R7 1.98094 -0.02489 0.00000 -0.01339 -0.01339 1.96755 A1 2.06796 -0.01599 0.00000 -0.00860 -0.00864 2.05932 A2 2.05076 -0.01632 0.00000 -0.00878 -0.00889 2.04187 A3 1.69899 0.03666 0.00000 0.01972 0.01965 1.71864 A4 1.89274 -0.00311 0.00000 -0.00167 -0.00169 1.89105 A5 1.85934 -0.00137 0.00000 -0.00073 -0.00075 1.85858 A6 1.86172 0.01035 0.00000 0.00557 0.00552 1.86724 A7 1.84612 0.02563 0.00000 0.01379 0.01374 1.85986 A8 1.63763 0.03480 0.00000 0.01872 0.01863 1.65626 A9 2.02423 -0.00443 0.00000 -0.00238 -0.00239 2.02184 A10 2.02641 -0.02045 0.00000 -0.01100 -0.01121 2.01520 A11 2.07579 -0.01987 0.00000 -0.01069 -0.01069 2.06511 A12 1.81087 -0.00587 0.00000 -0.00316 -0.00317 1.80769 D1 -2.90639 -0.00104 0.00000 -0.00056 -0.00052 -2.90691 D2 1.30857 0.00238 0.00000 0.00128 0.00120 1.30977 D3 -0.56451 -0.00846 0.00000 -0.00455 -0.00458 -0.56909 D4 1.23570 0.00103 0.00000 0.00055 0.00061 1.23631 D5 -0.83252 0.00445 0.00000 0.00240 0.00233 -0.83019 D6 -2.70560 -0.00639 0.00000 -0.00344 -0.00345 -2.70906 D7 -0.78337 0.00035 0.00000 0.00019 0.00028 -0.78309 D8 -2.85159 0.00377 0.00000 0.00203 0.00200 -2.84959 D9 1.55851 -0.00707 0.00000 -0.00380 -0.00378 1.55474 Item Value Threshold Converged? Maximum Force 0.092962 0.000015 NO RMS Force 0.024055 0.000010 NO Maximum Displacement 0.051710 0.000060 NO RMS Displacement 0.022594 0.000040 NO Predicted change in Energy=-2.395421D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.021897 0.764250 0.888915 2 1 0 0.863754 1.368528 0.224519 3 1 0 -1.022678 1.374325 1.208070 4 1 0 -0.293462 -0.376168 0.499520 5 7 0 0.819687 0.592048 2.154083 6 1 0 0.305205 -0.117750 2.739472 7 1 0 0.717703 1.581113 2.458650 8 1 0 1.847353 0.479065 2.030780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.230974 0.000000 3 H 1.251075 2.127447 0.000000 4 H 1.245646 2.111573 2.024357 0.000000 5 N 1.505580 2.080404 2.213866 2.216782 0.000000 6 H 2.069480 2.974221 2.516893 2.332932 1.054128 7 H 1.901440 2.248969 2.153052 2.948151 1.039910 8 H 2.171975 2.240801 3.116957 2.767539 1.041185 6 7 8 6 H 0.000000 7 H 1.770636 0.000000 8 H 1.799071 1.635143 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.832445 0.033566 -0.020729 2 1 0 -0.959278 1.246306 -0.189470 3 1 0 -1.217952 -0.451510 1.066134 4 1 0 -1.221952 -0.709150 -0.941757 5 7 0 0.671634 -0.032566 -0.008648 6 1 0 0.928422 -1.050489 -0.103932 7 1 0 0.770334 0.365875 0.946818 8 1 0 1.161215 0.659100 -0.613606 --------------------------------------------------------------------- Rotational constants (GHZ): 68.6879356 20.9910291 20.4724251 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8870213335 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005480 -0.002997 -0.003987 Ang= -0.85 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1993247384 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.027286255 -0.009335611 -0.053735701 2 1 -0.015212193 0.000902589 -0.010182152 3 1 0.013415448 -0.002577536 -0.005273886 4 1 0.005774993 0.012369804 -0.003873220 5 7 0.015656462 0.013408653 0.052468901 6 1 0.026709864 0.022477247 -0.001615927 7 1 0.002009989 -0.022285508 0.017379583 8 1 -0.021068308 -0.014959639 0.004832404 ------------------------------------------------------------------- Cartesian Forces: Max 0.053735701 RMS 0.020780424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073904002 RMS 0.019739014 Search for a local minimum. Step number 18 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 13 ITU= 0 0 0 0 -1 1 1 0 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02297045 RMS(Int)= 0.00013301 Iteration 2 RMS(Cart)= 0.00012032 RMS(Int)= 0.00006587 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32620 -0.00446 0.00000 -0.00302 -0.00302 2.32318 R2 2.36419 -0.01380 0.00000 -0.00934 -0.00934 2.35485 R3 2.35393 -0.01158 0.00000 -0.00783 -0.00783 2.34610 R4 2.84513 0.07390 0.00000 0.05000 0.05000 2.89513 R5 1.99201 -0.02907 0.00000 -0.01967 -0.01967 1.97235 R6 1.96514 -0.01630 0.00000 -0.01103 -0.01103 1.95412 R7 1.96755 -0.01974 0.00000 -0.01336 -0.01336 1.95420 A1 2.05932 -0.01322 0.00000 -0.00894 -0.00898 2.05034 A2 2.04187 -0.01357 0.00000 -0.00918 -0.00929 2.03258 A3 1.71864 0.03000 0.00000 0.02030 0.02024 1.73888 A4 1.89105 -0.00115 0.00000 -0.00078 -0.00078 1.89027 A5 1.85858 -0.00253 0.00000 -0.00171 -0.00172 1.85686 A6 1.86724 0.00735 0.00000 0.00497 0.00493 1.87218 A7 1.85986 0.02215 0.00000 0.01499 0.01493 1.87478 A8 1.65626 0.03011 0.00000 0.02037 0.02027 1.67653 A9 2.02184 -0.00467 0.00000 -0.00316 -0.00316 2.01868 A10 2.01520 -0.01871 0.00000 -0.01266 -0.01289 2.00231 A11 2.06511 -0.01747 0.00000 -0.01182 -0.01181 2.05329 A12 1.80769 -0.00399 0.00000 -0.00270 -0.00271 1.80498 D1 -2.90691 -0.00057 0.00000 -0.00038 -0.00033 -2.90725 D2 1.30977 0.00225 0.00000 0.00152 0.00143 1.31120 D3 -0.56909 -0.00819 0.00000 -0.00554 -0.00557 -0.57466 D4 1.23631 0.00157 0.00000 0.00106 0.00112 1.23743 D5 -0.83019 0.00438 0.00000 0.00296 0.00289 -0.82730 D6 -2.70906 -0.00605 0.00000 -0.00410 -0.00411 -2.71316 D7 -0.78309 0.00060 0.00000 0.00041 0.00051 -0.78258 D8 -2.84959 0.00342 0.00000 0.00231 0.00228 -2.84731 D9 1.55474 -0.00702 0.00000 -0.00475 -0.00472 1.55001 Item Value Threshold Converged? Maximum Force 0.073904 0.000015 NO RMS Force 0.019739 0.000010 NO Maximum Displacement 0.053000 0.000060 NO RMS Displacement 0.022902 0.000040 NO Predicted change in Energy=-1.748843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.017390 0.764697 0.876095 2 1 0 0.844808 1.369136 0.196833 3 1 0 -1.023680 1.373320 1.190097 4 1 0 -0.297751 -0.370149 0.483492 5 7 0 0.823208 0.591653 2.167550 6 1 0 0.322397 -0.109363 2.756717 7 1 0 0.729475 1.570768 2.486696 8 1 0 1.843612 0.475350 2.046530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.229376 0.000000 3 H 1.246133 2.116090 0.000000 4 H 1.241502 2.100650 2.016419 0.000000 5 N 1.532039 2.118649 2.231012 2.240015 0.000000 6 H 2.096127 3.001980 2.542552 2.370685 1.043721 7 H 1.936712 2.301615 2.189454 2.972403 1.034073 8 H 2.188316 2.284260 3.124291 2.782696 1.034117 6 7 8 6 H 0.000000 7 H 1.749705 0.000000 8 H 1.777738 1.623265 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.847424 0.029374 -0.017639 2 1 0 -1.006278 1.238910 -0.169801 3 1 0 -1.223103 -0.468624 1.061115 4 1 0 -1.240120 -0.700681 -0.941834 5 7 0 0.683479 -0.029222 -0.010934 6 1 0 0.958271 -1.030399 -0.118118 7 1 0 0.803126 0.352399 0.942668 8 1 0 1.160875 0.666081 -0.609300 --------------------------------------------------------------------- Rotational constants (GHZ): 69.5381190 20.3727208 19.9100366 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.6481734208 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.67D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.006059 -0.002874 -0.003870 Ang= -0.89 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2059430313 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.022103365 -0.009112648 -0.043662163 2 1 -0.013291296 0.000164389 -0.007142448 3 1 0.012486600 -0.001934194 -0.003947888 4 1 0.006088813 0.010812174 -0.002568959 5 7 0.010385719 0.015652517 0.038258026 6 1 0.021958635 0.017315981 -0.000118209 7 1 0.000298102 -0.017884860 0.015801538 8 1 -0.015823210 -0.015013359 0.003380105 ------------------------------------------------------------------- Cartesian Forces: Max 0.043662163 RMS 0.016704450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057158592 RMS 0.015750857 Search for a local minimum. Step number 19 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 13 ITU= 0 0 0 0 0 -1 1 1 0 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02326127 RMS(Int)= 0.00014712 Iteration 2 RMS(Cart)= 0.00013129 RMS(Int)= 0.00007269 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32318 -0.00492 0.00000 -0.00430 -0.00430 2.31888 R2 2.35485 -0.01237 0.00000 -0.01082 -0.01082 2.34403 R3 2.34610 -0.01062 0.00000 -0.00929 -0.00929 2.33681 R4 2.89513 0.05716 0.00000 0.05000 0.05000 2.94513 R5 1.97235 -0.02223 0.00000 -0.01945 -0.01945 1.95290 R6 1.95412 -0.01208 0.00000 -0.01057 -0.01057 1.94354 R7 1.95420 -0.01432 0.00000 -0.01253 -0.01253 1.94167 A1 2.05034 -0.01054 0.00000 -0.00922 -0.00924 2.04111 A2 2.03258 -0.01083 0.00000 -0.00947 -0.00957 2.02301 A3 1.73888 0.02376 0.00000 0.02078 0.02073 1.75961 A4 1.89027 0.00060 0.00000 0.00052 0.00052 1.89079 A5 1.85686 -0.00335 0.00000 -0.00293 -0.00294 1.85392 A6 1.87218 0.00465 0.00000 0.00407 0.00403 1.87621 A7 1.87478 0.01869 0.00000 0.01635 0.01628 1.89106 A8 1.67653 0.02554 0.00000 0.02234 0.02223 1.69876 A9 2.01868 -0.00474 0.00000 -0.00414 -0.00414 2.01454 A10 2.00231 -0.01676 0.00000 -0.01466 -0.01493 1.98738 A11 2.05329 -0.01512 0.00000 -0.01322 -0.01321 2.04008 A12 1.80498 -0.00221 0.00000 -0.00194 -0.00194 1.80304 D1 -2.90725 -0.00012 0.00000 -0.00011 -0.00005 -2.90729 D2 1.31120 0.00213 0.00000 0.00186 0.00176 1.31296 D3 -0.57466 -0.00786 0.00000 -0.00688 -0.00691 -0.58156 D4 1.23743 0.00205 0.00000 0.00179 0.00187 1.23930 D5 -0.82730 0.00430 0.00000 0.00376 0.00367 -0.82363 D6 -2.71316 -0.00569 0.00000 -0.00498 -0.00499 -2.71815 D7 -0.78258 0.00077 0.00000 0.00067 0.00079 -0.78179 D8 -2.84731 0.00302 0.00000 0.00264 0.00259 -2.84472 D9 1.55001 -0.00697 0.00000 -0.00610 -0.00607 1.54394 Item Value Threshold Converged? Maximum Force 0.057159 0.000015 NO RMS Force 0.015751 0.000010 NO Maximum Displacement 0.055483 0.000060 NO RMS Displacement 0.023191 0.000040 NO Predicted change in Energy=-1.240045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.012882 0.765243 0.862613 2 1 0 0.825024 1.369300 0.168847 3 1 0 -1.023531 1.372373 1.172207 4 1 0 -0.300909 -0.363863 0.467894 5 7 0 0.826036 0.591671 2.180782 6 1 0 0.339718 -0.100587 2.774287 7 1 0 0.740839 1.560228 2.516056 8 1 0 1.839401 0.471046 2.061323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.227099 0.000000 3 H 1.240406 2.103306 0.000000 4 H 1.236587 2.088303 2.008172 0.000000 5 N 1.558498 2.156987 2.246690 2.262087 0.000000 6 H 2.123907 3.030579 2.568019 2.408146 1.033429 7 H 1.973777 2.356466 2.225808 2.997054 1.028479 8 H 2.204456 2.327506 3.130383 2.795893 1.027488 6 7 8 6 H 0.000000 7 H 1.727973 0.000000 8 H 1.756170 1.612433 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.862620 0.025305 -0.014724 2 1 0 -1.053322 1.230161 -0.147866 3 1 0 -1.227375 -0.486749 1.054557 4 1 0 -1.257086 -0.690029 -0.943078 5 7 0 0.695036 -0.025876 -0.012939 6 1 0 0.988376 -1.009411 -0.133716 7 1 0 0.837189 0.336911 0.938874 8 1 0 1.160064 0.673725 -0.604579 --------------------------------------------------------------------- Rotational constants (GHZ): 70.4554239 19.7793482 19.3716893 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4235634980 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.89D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006934 -0.002760 -0.003798 Ang= -0.96 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2112967697 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.017740021 -0.008705266 -0.034680195 2 1 -0.011123249 -0.000296153 -0.004460916 3 1 0.011154994 -0.001173141 -0.002683937 4 1 0.006202717 0.008952206 -0.001479881 5 7 0.006335546 0.017830472 0.025279729 6 1 0.016970717 0.011691297 0.001744692 7 1 -0.001182939 -0.013328704 0.014249264 8 1 -0.010617765 -0.014970710 0.002031241 ------------------------------------------------------------------- Cartesian Forces: Max 0.034680195 RMS 0.013131839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042494012 RMS 0.012108633 Search for a local minimum. Step number 20 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 13 ITU= 0 0 0 0 0 0 -1 1 1 0 0 -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02354072 RMS(Int)= 0.00016424 Iteration 2 RMS(Cart)= 0.00014240 RMS(Int)= 0.00008223 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31888 -0.00499 0.00000 -0.00587 -0.00587 2.31301 R2 2.34403 -0.01056 0.00000 -0.01243 -0.01243 2.33160 R3 2.33681 -0.00928 0.00000 -0.01091 -0.01091 2.32590 R4 2.94513 0.04249 0.00000 0.05000 0.05000 2.99513 R5 1.95290 -0.01482 0.00000 -0.01743 -0.01743 1.93546 R6 1.94354 -0.00781 0.00000 -0.00919 -0.00919 1.93436 R7 1.94167 -0.00895 0.00000 -0.01053 -0.01053 1.93114 A1 2.04111 -0.00798 0.00000 -0.00939 -0.00939 2.03172 A2 2.02301 -0.00810 0.00000 -0.00953 -0.00961 2.01340 A3 1.75961 0.01791 0.00000 0.02107 0.02104 1.78065 A4 1.89079 0.00208 0.00000 0.00245 0.00245 1.89325 A5 1.85392 -0.00382 0.00000 -0.00450 -0.00450 1.84942 A6 1.87621 0.00226 0.00000 0.00266 0.00263 1.87884 A7 1.89106 0.01524 0.00000 0.01793 0.01785 1.90891 A8 1.69876 0.02111 0.00000 0.02484 0.02471 1.72347 A9 2.01454 -0.00461 0.00000 -0.00543 -0.00541 2.00913 A10 1.98738 -0.01457 0.00000 -0.01714 -0.01745 1.96993 A11 2.04008 -0.01281 0.00000 -0.01507 -0.01505 2.02503 A12 1.80304 -0.00057 0.00000 -0.00067 -0.00067 1.80236 D1 -2.90729 0.00030 0.00000 0.00035 0.00042 -2.90687 D2 1.31296 0.00202 0.00000 0.00237 0.00226 1.31522 D3 -0.58156 -0.00746 0.00000 -0.00878 -0.00881 -0.59037 D4 1.23930 0.00246 0.00000 0.00289 0.00299 1.24229 D5 -0.82363 0.00418 0.00000 0.00492 0.00482 -0.81881 D6 -2.71815 -0.00530 0.00000 -0.00624 -0.00624 -2.72440 D7 -0.78179 0.00086 0.00000 0.00101 0.00113 -0.78066 D8 -2.84472 0.00258 0.00000 0.00303 0.00296 -2.84176 D9 1.54394 -0.00690 0.00000 -0.00812 -0.00810 1.53584 Item Value Threshold Converged? Maximum Force 0.042494 0.000015 NO RMS Force 0.012109 0.000010 NO Maximum Displacement 0.058642 0.000060 NO RMS Displacement 0.023471 0.000040 NO Predicted change in Energy=-8.939729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.008262 0.765963 0.848209 2 1 0 0.804351 1.369014 0.140582 3 1 0 -1.022120 1.371665 1.154427 4 1 0 -0.302550 -0.357457 0.452961 5 7 0 0.828005 0.592326 2.193556 6 1 0 0.356828 -0.091884 2.792590 7 1 0 0.751619 1.549913 2.547088 8 1 0 1.835064 0.465872 2.074596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.223995 0.000000 3 H 1.233828 2.088991 0.000000 4 H 1.230812 2.074491 1.999924 0.000000 5 N 1.584957 2.195110 2.260558 2.282524 0.000000 6 H 2.153605 3.060661 2.593656 2.445234 1.024204 7 H 2.013292 2.413871 2.262173 3.022366 1.023617 8 H 2.220649 2.370326 3.135390 2.806593 1.021915 6 7 8 6 H 0.000000 7 H 1.706350 0.000000 8 H 1.735451 1.603822 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.878168 0.021292 -0.011971 2 1 0 -1.100367 1.219849 -0.122660 3 1 0 -1.230458 -0.506726 1.046056 4 1 0 -1.272275 -0.676386 -0.946220 5 7 0 0.706184 -0.022408 -0.014593 6 1 0 1.019192 -0.987926 -0.151680 7 1 0 0.872895 0.318638 0.936031 8 1 0 1.158566 0.682943 -0.599521 --------------------------------------------------------------------- Rotational constants (GHZ): 71.4082971 19.2088138 18.8557272 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2051781006 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.08D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.008252 -0.002656 -0.003786 Ang= -1.08 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2154573581 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.014028146 -0.008150249 -0.026498243 2 1 -0.008682622 -0.000448704 -0.002203330 3 1 0.009366751 -0.000291907 -0.001505286 4 1 0.006071758 0.006765918 -0.000643676 5 7 0.003488540 0.019710765 0.013873089 6 1 0.012098531 0.006094952 0.003538213 7 1 -0.002327151 -0.008991253 0.012571453 8 1 -0.005987661 -0.014689522 0.000867779 ------------------------------------------------------------------- Cartesian Forces: Max 0.026498243 RMS 0.010216076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029715060 RMS 0.008886199 Search for a local minimum. Step number 21 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 13 ITU= 0 0 0 0 0 0 0 -1 1 1 0 0 -1 1 1 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02388398 RMS(Int)= 0.00018908 Iteration 2 RMS(Cart)= 0.00015741 RMS(Int)= 0.00009708 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31301 -0.00459 0.00000 -0.00773 -0.00773 2.30528 R2 2.33160 -0.00834 0.00000 -0.01403 -0.01403 2.31756 R3 2.32590 -0.00750 0.00000 -0.01262 -0.01262 2.31327 R4 2.99513 0.02972 0.00000 0.05000 0.05000 3.04513 R5 1.93546 -0.00757 0.00000 -0.01273 -0.01273 1.92273 R6 1.93436 -0.00390 0.00000 -0.00656 -0.00656 1.92780 R7 1.93114 -0.00418 0.00000 -0.00704 -0.00704 1.92410 A1 2.03172 -0.00558 0.00000 -0.00939 -0.00937 2.02235 A2 2.01340 -0.00544 0.00000 -0.00916 -0.00921 2.00419 A3 1.78065 0.01243 0.00000 0.02092 0.02090 1.80155 A4 1.89325 0.00325 0.00000 0.00547 0.00547 1.89871 A5 1.84942 -0.00392 0.00000 -0.00659 -0.00658 1.84284 A6 1.87884 0.00023 0.00000 0.00038 0.00036 1.87920 A7 1.90891 0.01178 0.00000 0.01982 0.01971 1.92862 A8 1.72347 0.01683 0.00000 0.02832 0.02816 1.75163 A9 2.00913 -0.00428 0.00000 -0.00720 -0.00717 2.00196 A10 1.96993 -0.01211 0.00000 -0.02037 -0.02075 1.94918 A11 2.02503 -0.01054 0.00000 -0.01773 -0.01770 2.00733 A12 1.80236 0.00087 0.00000 0.00146 0.00147 1.80383 D1 -2.90687 0.00068 0.00000 0.00115 0.00125 -2.90563 D2 1.31522 0.00189 0.00000 0.00318 0.00305 1.31826 D3 -0.59037 -0.00697 0.00000 -0.01173 -0.01175 -0.60212 D4 1.24229 0.00279 0.00000 0.00469 0.00481 1.24710 D5 -0.81881 0.00399 0.00000 0.00672 0.00661 -0.81219 D6 -2.72440 -0.00486 0.00000 -0.00818 -0.00818 -2.73258 D7 -0.78066 0.00087 0.00000 0.00147 0.00160 -0.77906 D8 -2.84176 0.00208 0.00000 0.00349 0.00340 -2.83836 D9 1.53584 -0.00678 0.00000 -0.01141 -0.01140 1.52444 Item Value Threshold Converged? Maximum Force 0.029715 0.000015 NO RMS Force 0.008886 0.000010 NO Maximum Displacement 0.063036 0.000060 NO RMS Displacement 0.023818 0.000040 NO Predicted change in Energy=-2.989962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.003319 0.766972 0.832457 2 1 0 0.782804 1.368326 0.112081 3 1 0 -1.019394 1.371553 1.136765 4 1 0 -0.302014 -0.351308 0.439111 5 7 0 0.828863 0.594035 2.205494 6 1 0 0.373326 -0.083901 2.812225 7 1 0 0.761620 1.540392 2.580445 8 1 0 1.830937 0.459341 2.085431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.219904 0.000000 3 H 1.226403 2.073139 0.000000 4 H 1.224132 2.059349 1.992386 0.000000 5 N 1.611415 2.232493 2.272173 2.300579 0.000000 6 H 2.186406 3.093124 2.620149 2.481786 1.017465 7 H 2.056371 2.474445 2.298854 3.048796 1.020148 8 H 2.237134 2.412250 3.139504 2.813716 1.018189 6 7 8 6 H 0.000000 7 H 1.686068 0.000000 8 H 1.716966 1.599109 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.894293 0.017215 -0.009356 2 1 0 -1.147229 1.207711 -0.092475 3 1 0 -1.231933 -0.529982 1.034980 4 1 0 -1.284731 -0.658371 -0.952564 5 7 0 0.716711 -0.018612 -0.015759 6 1 0 1.051454 -0.966367 -0.173693 7 1 0 0.911009 0.296167 0.934959 8 1 0 1.155918 0.695050 -0.594114 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3412373 18.6587323 18.3608446 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9812170096 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.23D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.010318 -0.002565 -0.003856 Ang= -1.30 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2185729169 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.010806237 -0.007470226 -0.018793533 2 1 -0.005953757 -0.000262126 -0.000461571 3 1 0.007071392 0.000685381 -0.000462290 4 1 0.005632452 0.004255465 -0.000109981 5 7 0.001806646 0.020743819 0.004853816 6 1 0.007911467 0.001393818 0.004457973 7 1 -0.002992992 -0.005404848 0.010500629 8 1 -0.002668972 -0.013941283 0.000014957 ------------------------------------------------------------------- Cartesian Forces: Max 0.020743819 RMS 0.008045424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018672698 RMS 0.006170331 Search for a local minimum. Step number 22 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 13 ITU= 0 0 0 0 0 0 0 0 -1 1 1 0 0 -1 1 1 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02456041 RMS(Int)= 0.00024145 Iteration 2 RMS(Cart)= 0.00019607 RMS(Int)= 0.00012386 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30528 -0.00366 0.00000 -0.00980 -0.00980 2.29548 R2 2.31756 -0.00567 0.00000 -0.01519 -0.01519 2.30237 R3 2.31327 -0.00526 0.00000 -0.01408 -0.01408 2.29920 R4 3.04513 0.01867 0.00000 0.05000 0.05000 3.09513 R5 1.92273 -0.00181 0.00000 -0.00485 -0.00485 1.91788 R6 1.92780 -0.00096 0.00000 -0.00256 -0.00256 1.92524 R7 1.92410 -0.00078 0.00000 -0.00210 -0.00210 1.92200 A1 2.02235 -0.00340 0.00000 -0.00910 -0.00905 2.01330 A2 2.00419 -0.00293 0.00000 -0.00784 -0.00784 1.99635 A3 1.80155 0.00732 0.00000 0.01959 0.01961 1.82117 A4 1.89871 0.00399 0.00000 0.01070 0.01069 1.90940 A5 1.84284 -0.00357 0.00000 -0.00956 -0.00954 1.83330 A6 1.87920 -0.00138 0.00000 -0.00369 -0.00369 1.87550 A7 1.92862 0.00827 0.00000 0.02214 0.02199 1.95061 A8 1.75163 0.01271 0.00000 0.03404 0.03381 1.78544 A9 2.00196 -0.00369 0.00000 -0.00988 -0.00984 1.99212 A10 1.94918 -0.00933 0.00000 -0.02498 -0.02546 1.92372 A11 2.00733 -0.00829 0.00000 -0.02221 -0.02216 1.98518 A12 1.80383 0.00200 0.00000 0.00536 0.00538 1.80921 D1 -2.90563 0.00103 0.00000 0.00277 0.00290 -2.90273 D2 1.31826 0.00172 0.00000 0.00460 0.00445 1.32271 D3 -0.60212 -0.00633 0.00000 -0.01696 -0.01698 -0.61911 D4 1.24710 0.00301 0.00000 0.00806 0.00822 1.25533 D5 -0.81219 0.00369 0.00000 0.00989 0.00977 -0.80242 D6 -2.73258 -0.00436 0.00000 -0.01167 -0.01166 -2.74424 D7 -0.77906 0.00082 0.00000 0.00219 0.00234 -0.77672 D8 -2.83836 0.00150 0.00000 0.00403 0.00389 -2.83447 D9 1.52444 -0.00655 0.00000 -0.01754 -0.01755 1.50689 Item Value Threshold Converged? Maximum Force 0.018673 0.000015 NO RMS Force 0.006170 0.000010 NO Maximum Displacement 0.070025 0.000060 NO RMS Displacement 0.024494 0.000040 NO Predicted change in Energy=-1.171345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.002427 0.768447 0.814622 2 1 0 0.760654 1.367428 0.083552 3 1 0 -1.015519 1.372835 1.119204 4 1 0 -0.297953 -0.346429 0.427280 5 7 0 0.828139 0.597690 2.215919 6 1 0 0.389029 -0.077213 2.833741 7 1 0 0.770674 1.532230 2.617501 8 1 0 1.826864 0.450423 2.092192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.214716 0.000000 3 H 1.218363 2.056063 0.000000 4 H 1.216683 2.043552 1.987341 0.000000 5 N 1.637874 2.268048 2.280944 2.314880 0.000000 6 H 2.223785 3.128679 2.648590 2.517037 1.014897 7 H 2.105095 2.539322 2.336832 3.077075 1.018792 8 H 2.253804 2.452006 3.142720 2.814560 1.017078 6 7 8 6 H 0.000000 7 H 1.668149 0.000000 8 H 1.701665 1.600561 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.911400 0.012835 -0.006819 2 1 0 -1.193233 1.193484 -0.053422 3 1 0 -1.231199 -0.559735 1.019972 4 1 0 -1.292557 -0.632746 -0.965080 5 7 0 0.726225 -0.014129 -0.016131 6 1 0 1.086173 -0.944370 -0.203495 7 1 0 0.953294 0.266002 0.936709 8 1 0 1.150947 0.712096 -0.587669 --------------------------------------------------------------------- Rotational constants (GHZ): 73.1687690 18.1269664 17.8881509 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7381362783 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.35D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.014064 -0.002504 -0.004039 Ang= -1.70 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2208660313 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.007916165 -0.006642478 -0.011171367 2 1 -0.002972487 0.000275222 0.000627865 3 1 0.004262428 0.001646758 0.000321328 4 1 0.004785628 0.001522256 0.000055557 5 7 0.001185205 0.019983019 -0.000479192 6 1 0.005022130 -0.001311531 0.003401201 7 1 -0.002987349 -0.003121112 0.007623485 8 1 -0.001379391 -0.012352134 -0.000378877 ------------------------------------------------------------------- Cartesian Forces: Max 0.019983019 RMS 0.006317862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009298061 RMS 0.003946368 Search for a local minimum. Step number 23 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 13 ITU= 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 -1 1 1 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02676608 RMS(Int)= 0.00042407 Iteration 2 RMS(Cart)= 0.00036173 RMS(Int)= 0.00018561 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29548 -0.00211 0.00000 -0.01134 -0.01134 2.28414 R2 2.30237 -0.00265 0.00000 -0.01423 -0.01423 2.28814 R3 2.29920 -0.00257 0.00000 -0.01385 -0.01385 2.28535 R4 3.09513 0.00930 0.00000 0.05000 0.05000 3.14513 R5 1.91788 0.00077 0.00000 0.00414 0.00414 1.92202 R6 1.92524 0.00031 0.00000 0.00167 0.00167 1.92691 R7 1.92200 0.00048 0.00000 0.00258 0.00258 1.92458 A1 2.01330 -0.00154 0.00000 -0.00829 -0.00823 2.00507 A2 1.99635 -0.00071 0.00000 -0.00384 -0.00379 1.99256 A3 1.82117 0.00264 0.00000 0.01417 0.01422 1.83538 A4 1.90940 0.00413 0.00000 0.02219 0.02214 1.93154 A5 1.83330 -0.00265 0.00000 -0.01423 -0.01423 1.81907 A6 1.87550 -0.00238 0.00000 -0.01279 -0.01278 1.86272 A7 1.95061 0.00462 0.00000 0.02482 0.02454 1.97515 A8 1.78544 0.00870 0.00000 0.04680 0.04643 1.83187 A9 1.99212 -0.00278 0.00000 -0.01494 -0.01491 1.97721 A10 1.92372 -0.00613 0.00000 -0.03294 -0.03364 1.89008 A11 1.98518 -0.00601 0.00000 -0.03233 -0.03229 1.95289 A12 1.80921 0.00268 0.00000 0.01439 0.01438 1.82358 D1 -2.90273 0.00133 0.00000 0.00714 0.00735 -2.89538 D2 1.32271 0.00145 0.00000 0.00778 0.00758 1.33029 D3 -0.61911 -0.00547 0.00000 -0.02942 -0.02944 -0.64855 D4 1.25533 0.00306 0.00000 0.01648 0.01671 1.27204 D5 -0.80242 0.00318 0.00000 0.01711 0.01695 -0.78547 D6 -2.74424 -0.00374 0.00000 -0.02009 -0.02007 -2.76431 D7 -0.77672 0.00071 0.00000 0.00384 0.00401 -0.77271 D8 -2.83447 0.00083 0.00000 0.00447 0.00425 -2.83022 D9 1.50689 -0.00609 0.00000 -0.03273 -0.03277 1.47412 Item Value Threshold Converged? Maximum Force 0.009298 0.000015 NO RMS Force 0.003946 0.000010 NO Maximum Displacement 0.084450 0.000060 NO RMS Displacement 0.026648 0.000040 NO Predicted change in Energy=-4.116124D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.010520 0.770664 0.793178 2 1 0 0.739258 1.367031 0.056179 3 1 0 -1.011698 1.377862 1.101503 4 1 0 -0.286418 -0.346301 0.420606 5 7 0 0.824639 0.605939 2.223345 6 1 0 0.405176 -0.071025 2.855988 7 1 0 0.778970 1.525215 2.662190 8 1 0 1.820053 0.436027 2.091020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208713 0.000000 3 H 1.210830 2.039281 0.000000 4 H 1.209356 2.029859 1.990575 0.000000 5 N 1.664333 2.298513 2.286161 2.321869 0.000000 6 H 2.266369 3.165209 2.680489 2.546598 1.017087 7 H 2.164682 2.611109 2.379905 3.108427 1.019676 8 H 2.268782 2.485048 3.144044 2.799917 1.018444 6 7 8 6 H 0.000000 7 H 1.650836 0.000000 8 H 1.686462 1.611341 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.930438 0.007542 -0.004184 2 1 0 -1.235418 1.177054 0.010511 3 1 0 -1.227486 -0.609002 0.994688 4 1 0 -1.290386 -0.585542 -0.994754 5 7 0 0.733788 -0.008169 -0.014735 6 1 0 1.123866 -0.916225 -0.255025 7 1 0 1.005168 0.213505 0.942841 8 1 0 1.139932 0.739682 -0.574195 --------------------------------------------------------------------- Rotational constants (GHZ): 73.7661272 17.6145077 17.4506498 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4721591564 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.024607 -0.002516 -0.004354 Ang= -2.88 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2225707896 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 5 -0.005127622 -0.005435022 -0.003024200 2 1 -0.000036405 0.001042574 0.000827519 3 1 0.001154179 0.002121471 0.000456923 4 1 0.003313960 -0.000903612 -0.000252322 5 7 0.001382780 0.016037206 -0.000909932 6 1 0.003201248 -0.001670497 -0.000216909 7 1 -0.001957475 -0.002022578 0.003388137 8 1 -0.001930665 -0.009169542 -0.000269216 ------------------------------------------------------------------- Cartesian Forces: Max 0.016037206 RMS 0.004401491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005032321 RMS 0.002175582 Search for a local minimum. Step number 24 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 13 ITU= 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 -1 1 1 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.02276777 RMS(Int)= 0.00059247 Iteration 2 RMS(Cart)= 0.00055456 RMS(Int)= 0.00018643 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00018643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28414 -0.00001 0.00000 -0.00014 -0.00014 2.28400 R2 2.28814 0.00023 0.00000 0.00248 0.00248 2.29061 R3 2.28535 0.00016 0.00000 0.00171 0.00171 2.28706 R4 3.14513 0.00175 0.00000 0.01916 0.01916 3.16429 R5 1.92202 -0.00034 0.00000 -0.00376 -0.00376 1.91825 R6 1.92691 -0.00028 0.00000 -0.00304 -0.00304 1.92386 R7 1.92458 -0.00032 0.00000 -0.00353 -0.00353 1.92105 A1 2.00507 -0.00031 0.00000 -0.00340 -0.00358 2.00149 A2 1.99256 0.00072 0.00000 0.00788 0.00755 2.00010 A3 1.83538 -0.00119 0.00000 -0.01306 -0.01327 1.82211 A4 1.93154 0.00312 0.00000 0.03419 0.03413 1.96568 A5 1.81907 -0.00077 0.00000 -0.00845 -0.00854 1.81053 A6 1.86272 -0.00225 0.00000 -0.02469 -0.02485 1.83787 A7 1.97515 0.00052 0.00000 0.00574 0.00534 1.98049 A8 1.83187 0.00456 0.00000 0.05000 0.04972 1.88159 A9 1.97721 -0.00146 0.00000 -0.01599 -0.01635 1.96085 A10 1.89008 -0.00212 0.00000 -0.02322 -0.02354 1.86654 A11 1.95289 -0.00338 0.00000 -0.03706 -0.03749 1.91540 A12 1.82358 0.00257 0.00000 0.02821 0.02798 1.85157 D1 -2.89538 0.00148 0.00000 0.01625 0.01618 -2.87920 D2 1.33029 0.00091 0.00000 0.01002 0.00995 1.34024 D3 -0.64855 -0.00411 0.00000 -0.04511 -0.04511 -0.69366 D4 1.27204 0.00274 0.00000 0.03010 0.03004 1.30208 D5 -0.78547 0.00218 0.00000 0.02387 0.02381 -0.76166 D6 -2.76431 -0.00285 0.00000 -0.03126 -0.03125 -2.79556 D7 -0.77271 0.00056 0.00000 0.00617 0.00623 -0.76648 D8 -2.83022 -0.00001 0.00000 -0.00006 0.00000 -2.83022 D9 1.47412 -0.00503 0.00000 -0.05519 -0.05506 1.41906 Item Value Threshold Converged? Maximum Force 0.005032 0.000015 NO RMS Force 0.002176 0.000010 NO Maximum Displacement 0.065702 0.000060 NO RMS Displacement 0.022671 0.000040 NO Predicted change in Energy=-4.310220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.020781 0.772122 0.780511 2 1 0 0.736459 1.369818 0.052394 3 1 0 -1.016809 1.389129 1.091183 4 1 0 -0.264668 -0.361169 0.432794 5 7 0 0.819023 0.621264 2.221282 6 1 0 0.416934 -0.063227 2.853908 7 1 0 0.785300 1.520737 2.696958 8 1 0 1.804003 0.416736 2.074979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208639 0.000000 3 H 1.212141 2.037990 0.000000 4 H 1.210263 2.035504 2.015623 0.000000 5 N 1.674470 2.295916 2.288454 2.310465 0.000000 6 H 2.277801 3.162941 2.696693 2.532813 1.015095 7 H 2.209742 2.649317 2.417319 3.125770 1.018065 8 H 2.265345 2.477674 3.141717 2.753418 1.016574 6 7 8 6 H 0.000000 7 H 1.633789 0.000000 8 H 1.661642 1.625863 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.941077 0.003348 -0.002521 2 1 0 -1.236575 1.170174 0.107054 3 1 0 -1.227546 -0.683271 0.954441 4 1 0 -1.266940 -0.502373 -1.052661 5 7 0 0.733365 -0.003260 -0.009630 6 1 0 1.132878 -0.877866 -0.335010 7 1 0 1.049300 0.128748 0.949127 8 1 0 1.120706 0.770671 -0.542941 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6418829 17.4361345 17.3573979 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3975099233 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.45D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999226 -0.039297 -0.001315 -0.001477 Ang= -4.51 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2235698111 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 5 -0.002747270 -0.003449443 0.001577770 2 1 -0.000440507 0.000624051 0.000014895 3 1 0.000813045 0.000306812 -0.000872923 4 1 0.001736462 0.000403985 -0.000848891 5 7 0.000625326 0.010241616 0.000026610 6 1 -0.000164841 -0.003581887 -0.000157127 7 1 -0.000106653 0.000662314 0.000807813 8 1 0.000284437 -0.005207448 -0.000548146 ------------------------------------------------------------------- Cartesian Forces: Max 0.010241616 RMS 0.002698002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002986011 RMS 0.001271741 Search for a local minimum. Step number 25 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 13 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 -1 1 1 0 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00100 0.00217 0.03520 0.04950 0.06525 Eigenvalues --- 0.06570 0.07343 0.10788 0.11155 0.14902 Eigenvalues --- 0.16956 0.18797 0.26179 0.26198 0.31221 Eigenvalues --- 0.45251 0.47658 0.50077 RFO step: Lambda=-2.73987455D-03 EMin=-9.97535417D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.16558159 RMS(Int)= 0.07036898 Iteration 2 RMS(Cart)= 0.05780347 RMS(Int)= 0.00677182 Iteration 3 RMS(Cart)= 0.00299903 RMS(Int)= 0.00611617 Iteration 4 RMS(Cart)= 0.00003537 RMS(Int)= 0.00611613 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00611613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28400 0.00002 0.00000 0.10257 0.10257 2.38657 R2 2.29061 -0.00074 0.00000 0.14342 0.14342 2.43404 R3 2.28706 -0.00048 0.00000 0.13769 0.13769 2.42475 R4 3.16429 0.00024 0.00000 -0.22210 -0.22210 2.94219 R5 1.91825 0.00238 0.00000 -0.03944 -0.03944 1.87881 R6 1.92386 0.00097 0.00000 -0.04113 -0.04113 1.88274 R7 1.92105 0.00140 0.00000 -0.06206 -0.06206 1.85898 A1 2.00149 -0.00095 0.00000 0.02206 0.02441 2.02590 A2 2.00010 -0.00058 0.00000 0.06741 0.05185 2.05195 A3 1.82211 0.00000 0.00000 -0.21491 -0.21791 1.60421 A4 1.96568 0.00060 0.00000 0.05363 0.05258 2.01826 A5 1.81053 0.00115 0.00000 0.09465 0.09472 1.90525 A6 1.83787 0.00005 0.00000 -0.05615 -0.05896 1.77892 A7 1.98049 -0.00192 0.00000 -0.22737 -0.23602 1.74447 A8 1.88159 0.00173 0.00000 0.00174 0.00068 1.88227 A9 1.96085 -0.00072 0.00000 -0.00978 -0.01643 1.94442 A10 1.86654 0.00082 0.00000 0.16680 0.16585 2.03239 A11 1.91540 -0.00092 0.00000 -0.00509 -0.02343 1.89197 A12 1.85157 0.00141 0.00000 0.10734 0.10603 1.95759 D1 -2.87920 0.00106 0.00000 -0.19378 -0.20463 -3.08383 D2 1.34024 0.00004 0.00000 -0.26640 -0.27208 1.06816 D3 -0.69366 -0.00234 0.00000 -0.39287 -0.39359 -1.08725 D4 1.30208 0.00162 0.00000 -0.16693 -0.17100 1.13108 D5 -0.76166 0.00059 0.00000 -0.23955 -0.23845 -1.00012 D6 -2.79556 -0.00179 0.00000 -0.36602 -0.35996 3.12766 D7 -0.76648 0.00042 0.00000 -0.24514 -0.24552 -1.01200 D8 -2.83022 -0.00061 0.00000 -0.31775 -0.31297 3.13999 D9 1.41906 -0.00299 0.00000 -0.44423 -0.43448 0.98458 Item Value Threshold Converged? Maximum Force 0.002986 0.000015 NO RMS Force 0.001272 0.000010 NO Maximum Displacement 0.468050 0.000060 NO RMS Displacement 0.208414 0.000040 NO Predicted change in Energy=-2.808176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.034333 0.761340 0.870575 2 1 0 0.818581 1.497568 0.300075 3 1 0 -1.162158 1.315636 1.153085 4 1 0 -0.095322 -0.467879 0.507664 5 7 0 0.829506 0.672756 2.162855 6 1 0 0.272001 0.048716 2.699740 7 1 0 0.935124 1.595517 2.523371 8 1 0 1.696061 0.241757 1.986644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.262919 0.000000 3 H 1.288038 2.164267 0.000000 4 H 1.283123 2.177451 2.176150 0.000000 5 N 1.556938 2.037249 2.323716 2.212694 0.000000 6 H 1.986836 2.855926 2.460495 2.281884 0.994225 7 H 2.089840 2.228502 2.520835 3.063086 0.996301 8 H 2.123638 2.278496 3.165035 2.428995 0.983731 6 7 8 6 H 0.000000 7 H 1.692167 0.000000 8 H 1.604281 1.643096 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.870234 0.007689 -0.032318 2 1 0 -0.869774 0.776756 -1.034067 3 1 0 -1.333657 0.503934 1.062224 4 1 0 -1.133530 -1.231626 -0.235239 5 7 0 0.685506 0.000311 0.028299 6 1 0 0.825302 -0.640856 0.775188 7 1 0 0.989437 0.936229 0.184179 8 1 0 1.074848 -0.385062 -0.788785 --------------------------------------------------------------------- Rotational constants (GHZ): 68.3399340 20.0871630 19.8622147 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.8116842469 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.27D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.847785 0.528843 0.026734 0.029512 Ang= 64.06 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2014472888 A.U. after 11 cycles NFock= 11 Conv=0.79D-09 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.002810037 0.006060030 -0.034583945 2 1 -0.024270789 -0.007942282 -0.016707289 3 1 0.025798631 -0.012734811 -0.005606085 4 1 -0.002514180 0.026258811 -0.000454685 5 7 -0.023705241 -0.007840995 0.015541924 6 1 -0.003881560 -0.005616146 0.030922722 7 1 0.002991771 0.011173336 0.016944679 8 1 0.028391406 -0.009357943 -0.006057322 ------------------------------------------------------------------- Cartesian Forces: Max 0.034583945 RMS 0.017012525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055362073 RMS 0.019950703 Search for a local minimum. Step number 26 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 26 25 DE= 2.21D-02 DEPred=-2.81D-03 R=-7.88D+00 Trust test=-7.88D+00 RLast= 1.05D+00 DXMaxT set to 4.55D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 -1 1 1 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93708. Iteration 1 RMS(Cart)= 0.16967243 RMS(Int)= 0.05786889 Iteration 2 RMS(Cart)= 0.04361033 RMS(Int)= 0.00201978 Iteration 3 RMS(Cart)= 0.00190940 RMS(Int)= 0.00035361 Iteration 4 RMS(Cart)= 0.00000340 RMS(Int)= 0.00035360 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38657 -0.01347 -0.09612 0.00000 -0.09612 2.29045 R2 2.43404 -0.02930 -0.13440 0.00000 -0.13440 2.29964 R3 2.42475 -0.02491 -0.12902 0.00000 -0.12902 2.29573 R4 2.94219 0.05037 0.20813 0.00000 0.20813 3.15031 R5 1.87881 0.02240 0.03696 0.00000 0.03696 1.91577 R6 1.88274 0.01680 0.03854 0.00000 0.03854 1.92128 R7 1.85898 0.03019 0.05816 0.00000 0.05816 1.91714 A1 2.02590 -0.01583 -0.02288 0.00000 -0.02306 2.00284 A2 2.05195 -0.01539 -0.04858 0.00000 -0.04772 2.00423 A3 1.60421 0.05536 0.20419 0.00000 0.20447 1.80868 A4 2.01826 -0.00760 -0.04927 0.00000 -0.04927 1.96899 A5 1.90525 -0.00841 -0.08876 0.00000 -0.08883 1.81642 A6 1.77892 0.01496 0.05525 0.00000 0.05559 1.83450 A7 1.74447 0.02763 0.22117 0.00000 0.22175 1.96622 A8 1.88227 0.01015 -0.00064 0.00000 -0.00064 1.88163 A9 1.94442 -0.00453 0.01540 0.00000 0.01598 1.96040 A10 2.03239 -0.01756 -0.15541 0.00000 -0.15540 1.87699 A11 1.89197 -0.00626 0.02195 0.00000 0.02295 1.91492 A12 1.95759 -0.00575 -0.09935 0.00000 -0.09936 1.85823 D1 -3.08383 -0.00147 0.19175 0.00000 0.19231 -2.89152 D2 1.06816 0.00063 0.25496 0.00000 0.25527 1.32344 D3 -1.08725 0.00383 0.36882 0.00000 0.36888 -0.71837 D4 1.13108 -0.00532 0.16024 0.00000 0.16043 1.29151 D5 -1.00012 -0.00322 0.22345 0.00000 0.22340 -0.77672 D6 3.12766 -0.00003 0.33731 0.00000 0.33701 -2.81852 D7 -1.01200 -0.00073 0.23007 0.00000 0.23006 -0.78194 D8 3.13999 0.00137 0.29327 0.00000 0.29303 -2.85017 D9 0.98458 0.00457 0.40714 0.00000 0.40663 1.39122 Item Value Threshold Converged? Maximum Force 0.055362 0.000015 NO RMS Force 0.019951 0.000010 NO Maximum Displacement 0.442731 0.000060 NO RMS Displacement 0.195609 0.000040 NO Predicted change in Energy=-1.943438D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.022497 0.772042 0.786656 2 1 0 0.742458 1.375594 0.065792 3 1 0 -1.025047 1.388649 1.095812 4 1 0 -0.258894 -0.367833 0.439302 5 7 0 0.819997 0.624394 2.217579 6 1 0 0.406892 -0.055838 2.845577 7 1 0 0.798211 1.526604 2.685779 8 1 0 1.798340 0.401799 2.067512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.212055 0.000000 3 H 1.216917 2.045773 0.000000 4 H 1.214847 2.044934 2.025642 0.000000 5 N 1.667074 2.280461 2.290552 2.304515 0.000000 6 H 2.260291 3.144648 2.683033 2.516103 1.013782 7 H 2.202180 2.624928 2.423076 3.122984 1.016695 8 H 2.256795 2.463747 3.144771 2.734157 1.014507 6 7 8 6 H 0.000000 7 H 1.637923 0.000000 8 H 1.658598 1.627176 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.936635 0.004192 -0.002922 2 1 0 -1.215969 1.182041 0.058064 3 1 0 -1.232991 -0.641598 0.985013 4 1 0 -1.259191 -0.543741 -1.038094 5 7 0 0.730410 -0.004453 -0.007828 6 1 0 1.115466 -0.899908 -0.286479 7 1 0 1.045138 0.182692 0.940641 8 1 0 1.117850 0.730728 -0.589742 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2184651 17.5796328 17.5088094 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4750340952 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.44D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Lowest energy guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999706 0.024192 0.000429 0.001846 Ang= 2.78 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.860382 -0.508236 -0.026104 -0.027530 Ang= -61.28 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2236546437 A.U. after 8 cycles NFock= 8 Conv=0.14D-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 5 -0.002676481 -0.003014730 -0.000094113 2 1 -0.002132044 -0.000087740 -0.000331035 3 1 0.002497911 -0.000825942 -0.001322294 4 1 0.001815766 0.002365932 -0.000746402 5 7 -0.001058096 0.009057906 -0.000126274 6 1 -0.000352026 -0.003555318 0.001529724 7 1 0.000051470 0.001148322 0.001873295 8 1 0.001853500 -0.005088430 -0.000782900 ------------------------------------------------------------------- Cartesian Forces: Max 0.009057906 RMS 0.002677859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003476584 RMS 0.001724799 Search for a local minimum. Step number 27 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 27 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 -1 1 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02391 0.00191 0.03581 0.04993 0.06543 Eigenvalues --- 0.06718 0.07474 0.10328 0.11168 0.14525 Eigenvalues --- 0.15354 0.17631 0.22525 0.26196 0.26337 Eigenvalues --- 0.43294 0.47661 0.49348 RFO step: Lambda=-2.41523625D-02 EMin=-2.39148052D-02 I= 1 Eig= -2.39D-02 Dot1= 1.42D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.42D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 9.47D-04. Quartic linear search produced a step of -0.01181. Maximum step size ( 0.455) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.12521863 RMS(Int)= 0.02064924 Iteration 2 RMS(Cart)= 0.02697735 RMS(Int)= 0.00434129 Iteration 3 RMS(Cart)= 0.00010011 RMS(Int)= 0.00434081 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00434081 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00434081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29045 -0.00119 -0.00008 -0.07054 -0.07062 2.21983 R2 2.29964 -0.00281 -0.00011 -0.03363 -0.03373 2.26591 R3 2.29573 -0.00236 -0.00010 -0.04502 -0.04512 2.25061 R4 3.15031 0.00225 0.00017 -0.28963 -0.28947 2.86085 R5 1.91577 0.00348 0.00003 0.25311 0.25314 2.16891 R6 1.92128 0.00188 0.00003 0.14891 0.14894 2.07021 R7 1.91714 0.00302 0.00005 0.20029 0.20034 2.11748 A1 2.00284 -0.00163 -0.00002 0.07052 0.05988 2.06272 A2 2.00423 -0.00165 -0.00005 0.04316 0.02800 2.03223 A3 1.80868 0.00255 0.00016 -0.11549 -0.12146 1.68722 A4 1.96899 0.00021 -0.00004 0.11953 0.11149 2.08048 A5 1.81642 0.00061 -0.00007 -0.07421 -0.07882 1.73760 A6 1.83450 0.00073 0.00004 -0.10676 -0.11208 1.72242 A7 1.96622 -0.00059 0.00017 0.01651 0.01549 1.98172 A8 1.88163 0.00232 0.00000 0.02915 0.02947 1.91110 A9 1.96040 -0.00111 0.00001 -0.07348 -0.07407 1.88633 A10 1.87699 -0.00027 -0.00012 -0.01505 -0.01552 1.86147 A11 1.91492 -0.00118 0.00001 -0.04599 -0.04806 1.86686 A12 1.85823 0.00103 -0.00008 0.09826 0.09920 1.95742 D1 -2.89152 0.00077 0.00015 0.12612 0.12434 -2.76719 D2 1.32344 -0.00006 0.00020 0.11599 0.11435 1.43779 D3 -0.71837 -0.00214 0.00029 0.01958 0.01924 -0.69913 D4 1.29151 0.00123 0.00012 0.12908 0.12787 1.41938 D5 -0.77672 0.00040 0.00018 0.11895 0.11789 -0.65883 D6 -2.81852 -0.00168 0.00027 0.02254 0.02277 -2.79575 D7 -0.78194 0.00040 0.00018 0.07430 0.07636 -0.70558 D8 -2.85017 -0.00043 0.00024 0.06417 0.06637 -2.78379 D9 1.39122 -0.00251 0.00033 -0.03224 -0.02875 1.36247 Item Value Threshold Converged? Maximum Force 0.003477 0.000015 NO RMS Force 0.001725 0.000010 NO Maximum Displacement 0.383496 0.000060 NO RMS Displacement 0.147544 0.000040 NO Predicted change in Energy=-5.868068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.018616 0.778876 0.806150 2 1 0 0.828824 1.317137 0.196228 3 1 0 -0.950622 1.434049 1.180150 4 1 0 -0.174615 -0.381282 0.586805 5 7 0 0.746665 0.664699 2.107375 6 1 0 0.346643 -0.154956 2.804115 7 1 0 0.673552 1.608591 2.658613 8 1 0 1.807629 0.398297 1.864575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.174686 0.000000 3 H 1.199067 2.036713 0.000000 4 H 1.190972 2.010987 2.061473 0.000000 5 N 1.513895 2.021116 2.081449 2.062757 0.000000 6 H 2.235468 3.033255 2.616313 2.288973 1.147736 7 H 2.144560 2.484430 2.203238 2.995224 1.095509 8 H 2.144825 2.141426 3.024759 2.483894 1.120521 6 7 8 6 H 0.000000 7 H 1.799483 0.000000 8 H 1.822994 1.838868 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.877486 -0.000214 -0.008455 2 1 0 -1.024903 0.487654 1.049911 3 1 0 -1.078904 -1.176701 -0.122780 4 1 0 -1.044094 0.711880 -0.948444 5 7 0 0.636296 -0.004930 0.009388 6 1 0 1.106925 -0.065880 -1.035644 7 1 0 0.992697 -0.878803 0.565682 8 1 0 0.981638 0.957427 0.467836 --------------------------------------------------------------------- Rotational constants (GHZ): 67.2850222 20.7860767 20.6212303 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4131589727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 6.11D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.843729 -0.536739 0.004274 -0.003752 Ang= -64.93 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1841951043 A.U. after 11 cycles NFock= 11 Conv=0.54D-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 5 -0.013995308 -0.003405528 -0.005374031 2 1 0.000331027 0.012415921 -0.026409528 3 1 -0.013382840 0.001673343 -0.013940586 4 1 -0.010379366 -0.006298753 -0.018621920 5 7 0.051594977 -0.028417882 0.098714865 6 1 0.026464569 0.052247723 -0.038560741 7 1 0.015184221 -0.044912335 -0.020720651 8 1 -0.055817281 0.016697511 0.024912593 ------------------------------------------------------------------- Cartesian Forces: Max 0.098714865 RMS 0.033405279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074556794 RMS 0.028493767 Search for a local minimum. Step number 28 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 28 27 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 -1 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98306. Iteration 1 RMS(Cart)= 0.12696846 RMS(Int)= 0.02095456 Iteration 2 RMS(Cart)= 0.02361572 RMS(Int)= 0.00007966 Iteration 3 RMS(Cart)= 0.00004621 RMS(Int)= 0.00007081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21983 0.01964 0.06942 0.00000 0.06942 2.28926 R2 2.26591 0.00697 0.03316 0.00000 0.03316 2.29907 R3 2.25061 0.01093 0.04435 0.00000 0.04435 2.29496 R4 2.86085 0.07456 0.28456 0.00000 0.28456 3.14541 R5 2.16891 -0.06994 -0.24885 0.00000 -0.24885 1.92006 R6 2.07021 -0.05014 -0.14641 0.00000 -0.14641 1.92380 R7 2.11748 -0.06222 -0.19694 0.00000 -0.19694 1.92054 A1 2.06272 -0.01750 -0.05886 0.00000 -0.05871 2.00400 A2 2.03223 -0.01568 -0.02753 0.00000 -0.02730 2.00492 A3 1.68722 0.03936 0.11940 0.00000 0.11955 1.80677 A4 2.08048 -0.01847 -0.10960 0.00000 -0.10949 1.97098 A5 1.73760 0.03181 0.07748 0.00000 0.07758 1.81519 A6 1.72242 0.03517 0.11018 0.00000 0.11031 1.83273 A7 1.98172 0.00278 -0.01523 0.00000 -0.01521 1.96651 A8 1.91110 0.01114 -0.02897 0.00000 -0.02898 1.88212 A9 1.88633 0.01357 0.07282 0.00000 0.07283 1.95916 A10 1.86147 -0.00674 0.01526 0.00000 0.01526 1.87673 A11 1.86686 -0.00779 0.04724 0.00000 0.04728 1.91414 A12 1.95742 -0.01422 -0.09752 0.00000 -0.09753 1.85989 D1 -2.76719 -0.00191 -0.12223 0.00000 -0.12220 -2.88939 D2 1.43779 -0.00291 -0.11242 0.00000 -0.11239 1.32540 D3 -0.69913 -0.00082 -0.01891 0.00000 -0.01890 -0.71803 D4 1.41938 -0.00144 -0.12571 0.00000 -0.12569 1.29369 D5 -0.65883 -0.00244 -0.11589 0.00000 -0.11587 -0.77470 D6 -2.79575 -0.00035 -0.02239 0.00000 -0.02239 -2.81813 D7 -0.70558 -0.00131 -0.07506 0.00000 -0.07509 -0.78067 D8 -2.78379 -0.00231 -0.06525 0.00000 -0.06528 -2.84907 D9 1.36247 -0.00021 0.02826 0.00000 0.02821 1.39068 Item Value Threshold Converged? Maximum Force 0.074557 0.000015 NO RMS Force 0.028494 0.000010 NO Maximum Displacement 0.376958 0.000060 NO RMS Displacement 0.145109 0.000040 NO Predicted change in Energy=-6.684746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.022486 0.772212 0.787066 2 1 0 0.743712 1.375050 0.067991 3 1 0 -1.024058 1.389174 1.097491 4 1 0 -0.257302 -0.368090 0.441458 5 7 0 0.818839 0.625008 2.215699 6 1 0 0.406026 -0.057800 2.844760 7 1 0 0.796023 1.527870 2.685492 8 1 0 1.798706 0.401988 2.064052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211422 0.000000 3 H 1.216614 2.045746 0.000000 4 H 1.214443 2.044516 2.026393 0.000000 5 N 1.664479 2.276149 2.287052 2.300490 0.000000 6 H 2.259789 3.142855 2.681757 2.512398 1.016051 7 H 2.201136 2.622480 2.419438 3.120873 1.018031 8 H 2.254884 2.458479 3.142733 2.730018 1.016304 6 7 8 6 H 0.000000 7 H 1.640675 0.000000 8 H 1.661466 1.630696 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.935618 0.004057 -0.002850 2 1 0 -1.212783 1.181096 0.069966 3 1 0 -1.230439 -0.651715 0.978575 4 1 0 -1.255762 -0.532650 -1.044159 5 7 0 0.728834 -0.004215 -0.007631 6 1 0 1.115218 -0.898020 -0.297767 7 1 0 1.044294 0.171745 0.944162 8 1 0 1.115726 0.738760 -0.583111 --------------------------------------------------------------------- Rotational constants (GHZ): 73.1081403 17.6264177 17.5573817 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4857161725 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Lowest energy guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005418 0.000014 -0.000058 Ang= -0.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.846625 0.532161 -0.004252 0.003688 Ang= 64.31 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2236663958 A.U. after 6 cycles NFock= 6 Conv=0.65D-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 5 -0.002672611 -0.003050797 0.000062265 2 1 -0.002124415 0.000091681 -0.000708435 3 1 0.002270587 -0.000800098 -0.001526095 4 1 0.001614022 0.002269170 -0.001004066 5 7 -0.000247015 0.008200485 0.001741104 6 1 0.000456010 -0.002211152 0.000400951 7 1 0.000285604 0.000097773 0.001402394 8 1 0.000417818 -0.004597063 -0.000368119 ------------------------------------------------------------------- Cartesian Forces: Max 0.008200485 RMS 0.002393252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003055674 RMS 0.001584733 Search for a local minimum. Step number 29 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 28 27 29 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 0 ITU= -1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.03550 0.04276 0.06432 0.06650 Eigenvalues --- 0.07242 0.10203 0.11008 0.14559 0.15330 Eigenvalues --- 0.17830 0.21380 0.26182 0.26436 0.29207 Eigenvalues --- 0.47508 0.47772 0.53082 RFO step: Lambda=-1.26518239D-03 EMin= 1.59174653D-03 Quartic linear search produced a step of -0.02917. Iteration 1 RMS(Cart)= 0.07262072 RMS(Int)= 0.00350307 Iteration 2 RMS(Cart)= 0.00337461 RMS(Int)= 0.00030093 Iteration 3 RMS(Cart)= 0.00000742 RMS(Int)= 0.00030085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28926 -0.00088 0.00003 -0.01139 -0.01136 2.27790 R2 2.29907 -0.00266 0.00002 -0.01735 -0.01733 2.28173 R3 2.29496 -0.00216 0.00002 -0.01515 -0.01513 2.27983 R4 3.14541 0.00306 0.00014 0.00614 0.00628 3.15169 R5 1.92006 0.00155 -0.00013 0.00050 0.00038 1.92044 R6 1.92380 0.00073 -0.00007 -0.00235 -0.00242 1.92138 R7 1.92054 0.00147 -0.00010 0.00029 0.00019 1.92073 A1 2.00400 -0.00191 -0.00003 -0.00913 -0.00916 1.99484 A2 2.00492 -0.00192 -0.00002 -0.00935 -0.00938 1.99554 A3 1.80677 0.00294 0.00006 0.00128 0.00133 1.80810 A4 1.97098 -0.00011 -0.00006 0.01572 0.01564 1.98663 A5 1.81519 0.00097 0.00004 0.00433 0.00436 1.81954 A6 1.83273 0.00112 0.00005 -0.00210 -0.00206 1.83067 A7 1.96651 -0.00055 -0.00001 -0.01011 -0.01076 1.95575 A8 1.88212 0.00247 -0.00001 0.04016 0.04020 1.92233 A9 1.95916 -0.00090 0.00004 -0.03033 -0.03077 1.92839 A10 1.87673 -0.00035 0.00001 0.00560 0.00549 1.88222 A11 1.91414 -0.00127 0.00002 -0.02530 -0.02638 1.88776 A12 1.85989 0.00079 -0.00005 0.02521 0.02540 1.88529 D1 -2.88939 0.00073 -0.00006 -0.12148 -0.12180 -3.01119 D2 1.32540 -0.00011 -0.00006 -0.14851 -0.14866 1.17674 D3 -0.71803 -0.00211 -0.00001 -0.18706 -0.18671 -0.90475 D4 1.29369 0.00119 -0.00006 -0.11369 -0.11400 1.17969 D5 -0.77470 0.00034 -0.00006 -0.14072 -0.14087 -0.91557 D6 -2.81813 -0.00165 -0.00001 -0.17927 -0.17892 -2.99706 D7 -0.78067 0.00040 -0.00004 -0.13234 -0.13264 -0.91331 D8 -2.84907 -0.00045 -0.00003 -0.15937 -0.15950 -3.00857 D9 1.39068 -0.00244 0.00002 -0.19792 -0.19755 1.19313 Item Value Threshold Converged? Maximum Force 0.003056 0.000015 NO RMS Force 0.001585 0.000010 NO Maximum Displacement 0.181022 0.000060 NO RMS Displacement 0.072593 0.000040 NO Predicted change in Energy=-7.692711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.026745 0.771723 0.787598 2 1 0 0.703848 1.428575 0.089176 3 1 0 -1.053409 1.328234 1.094469 4 1 0 -0.181318 -0.365183 0.414720 5 7 0 0.814385 0.641717 2.221882 6 1 0 0.363954 0.003510 2.871937 7 1 0 0.880193 1.550639 2.672782 8 1 0 1.758554 0.306196 2.051447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.205410 0.000000 3 H 1.207441 2.026977 0.000000 4 H 1.206436 2.026590 2.022441 0.000000 5 N 1.667804 2.275917 2.287143 2.295889 0.000000 6 H 2.255497 3.144853 2.631199 2.543850 1.016252 7 H 2.232301 2.592493 2.505864 3.145795 1.016751 8 H 2.236363 2.494524 3.141259 2.625400 1.016404 6 7 8 6 H 0.000000 7 H 1.643099 0.000000 8 H 1.646126 1.645058 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.937495 0.000122 -0.000421 2 1 0 -1.219265 1.127055 0.321513 3 1 0 -1.234981 -0.838745 0.815497 4 1 0 -1.248865 -0.286790 -1.130119 5 7 0 0.730307 -0.001814 -0.001946 6 1 0 1.110579 -0.866623 -0.376467 7 1 0 1.081407 0.108196 0.945899 8 1 0 1.086450 0.768995 -0.560599 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6733486 17.5618131 17.5533391 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5114742111 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.29D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996906 -0.078572 -0.002058 -0.001004 Ang= -9.02 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244708982 A.U. after 10 cycles NFock= 10 Conv=0.11D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000239336 -0.000394799 0.002385016 2 1 0.000210881 0.001270989 -0.002009760 3 1 -0.001124152 0.000482971 -0.000453960 4 1 0.000320380 -0.001114221 -0.000863169 5 7 -0.000264348 0.000899243 -0.001053693 6 1 -0.001142200 -0.001200224 0.000884257 7 1 0.000843551 0.001052091 0.000674386 8 1 0.001395224 -0.000996050 0.000436924 ------------------------------------------------------------------- Cartesian Forces: Max 0.002385016 RMS 0.001047050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002108943 RMS 0.000981559 Search for a local minimum. Step number 30 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 24 25 27 29 30 DE= -8.05D-04 DEPred=-7.69D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 7.6546D-01 1.4196D+00 Trust test= 1.05D+00 RLast= 4.73D-01 DXMaxT set to 7.65D-01 ITU= 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 0 ITU= 0 -1 1 1 0 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.03518 0.04142 0.06507 0.06667 Eigenvalues --- 0.07350 0.09922 0.11012 0.14584 0.15683 Eigenvalues --- 0.17879 0.21243 0.26185 0.26383 0.30316 Eigenvalues --- 0.47524 0.47779 0.53829 RFO step: Lambda=-2.40608916D-04 EMin= 1.52101330D-03 Quartic linear search produced a step of 0.32112. Iteration 1 RMS(Cart)= 0.05813178 RMS(Int)= 0.00194470 Iteration 2 RMS(Cart)= 0.00197834 RMS(Int)= 0.00009448 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00009447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27790 0.00198 -0.00365 0.01006 0.00641 2.28431 R2 2.28173 0.00106 -0.00557 0.00865 0.00308 2.28482 R3 2.27983 0.00128 -0.00486 0.00903 0.00417 2.28400 R4 3.15169 0.00125 0.00202 -0.00624 -0.00422 3.14747 R5 1.92044 0.00183 0.00012 0.00377 0.00389 1.92433 R6 1.92138 0.00129 -0.00078 0.00238 0.00160 1.92298 R7 1.92073 0.00155 0.00006 0.00246 0.00252 1.92325 A1 1.99484 -0.00118 -0.00294 -0.00064 -0.00360 1.99124 A2 1.99554 -0.00094 -0.00301 -0.00130 -0.00431 1.99124 A3 1.80810 0.00211 0.00043 0.00528 0.00570 1.81380 A4 1.98663 -0.00035 0.00502 -0.00084 0.00418 1.99081 A5 1.81954 0.00114 0.00140 0.00381 0.00520 1.82474 A6 1.83067 -0.00011 -0.00066 -0.00553 -0.00619 1.82448 A7 1.95575 -0.00090 -0.00346 -0.00334 -0.00699 1.94876 A8 1.92233 0.00074 0.01291 -0.00041 0.01248 1.93481 A9 1.92839 0.00084 -0.00988 0.01574 0.00567 1.93405 A10 1.88222 0.00012 0.00176 -0.00251 -0.00076 1.88146 A11 1.88776 -0.00023 -0.00847 -0.00017 -0.00900 1.87876 A12 1.88529 -0.00059 0.00816 -0.01004 -0.00189 1.88340 D1 -3.01119 -0.00003 -0.03911 -0.08046 -0.11965 -3.13084 D2 1.17674 -0.00008 -0.04774 -0.07481 -0.12254 1.05420 D3 -0.90475 -0.00035 -0.05996 -0.07202 -0.13188 -1.03663 D4 1.17969 -0.00011 -0.03661 -0.08365 -0.12035 1.05934 D5 -0.91557 -0.00016 -0.04523 -0.07800 -0.12325 -1.03882 D6 -2.99706 -0.00043 -0.05745 -0.07521 -0.13258 -3.12964 D7 -0.91331 -0.00018 -0.04259 -0.08196 -0.12464 -1.03795 D8 -3.00857 -0.00024 -0.05122 -0.07631 -0.12753 -3.13610 D9 1.19313 -0.00050 -0.06344 -0.07352 -0.13687 1.05626 Item Value Threshold Converged? Maximum Force 0.002109 0.000015 NO RMS Force 0.000982 0.000010 NO Maximum Displacement 0.132466 0.000060 NO RMS Displacement 0.058135 0.000040 NO Predicted change in Energy=-1.942084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.027990 0.773489 0.789078 2 1 0 0.672680 1.478510 0.101172 3 1 0 -1.081288 1.278550 1.101061 4 1 0 -0.125336 -0.363675 0.391344 5 7 0 0.814627 0.645143 2.220040 6 1 0 0.325678 0.057348 2.892636 7 1 0 0.947812 1.559948 2.645359 8 1 0 1.733277 0.236098 2.063321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.208804 0.000000 3 H 1.209073 2.028834 0.000000 4 H 1.208640 2.028467 2.028410 0.000000 5 N 1.665571 2.281282 2.290811 2.290278 0.000000 6 H 2.250088 3.151568 2.584691 2.576264 1.018312 7 H 2.239751 2.560315 2.565402 3.151596 1.017597 8 H 2.239318 2.553132 3.151893 2.570929 1.017740 6 7 8 6 H 0.000000 7 H 1.644993 0.000000 8 H 1.643487 1.645692 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.936527 0.000253 -0.000525 2 1 0 -1.227158 -0.350778 1.119081 3 1 0 -1.240599 -0.792881 -0.860952 4 1 0 -1.239765 1.142507 -0.253732 5 7 0 0.729045 0.000027 -0.000944 6 1 0 1.104647 0.292865 -0.901015 7 1 0 1.091263 -0.929506 0.199728 8 1 0 1.090933 0.636338 0.706121 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5270818 17.5648683 17.5627726 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4885032123 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.33D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.715054 -0.699069 0.000195 0.000449 Ang= -88.70 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246661519 A.U. after 9 cycles NFock= 9 Conv=0.63D-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 5 0.000373358 0.000030296 0.000865202 2 1 -0.000287117 0.000281602 -0.000959750 3 1 -0.000333878 0.000104537 -0.000303629 4 1 -0.000192866 -0.000283663 -0.000488844 5 7 0.000076883 -0.000673338 0.000771417 6 1 -0.000616322 -0.000083628 -0.000058684 7 1 0.000265348 0.000652901 0.000311100 8 1 0.000714594 -0.000028708 -0.000136811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000959750 RMS 0.000461487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471213 RMS 0.000505419 Search for a local minimum. Step number 31 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 30 31 DE= -1.95D-04 DEPred=-1.94D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-01 DXNew= 1.2873D+00 1.1427D+00 Trust test= 1.01D+00 RLast= 3.81D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 1 ITU= 0 0 -1 1 1 0 1 1 1 Eigenvalues --- 0.00173 0.03522 0.04262 0.06501 0.06665 Eigenvalues --- 0.07335 0.10602 0.11066 0.15051 0.15909 Eigenvalues --- 0.18047 0.20723 0.26066 0.26201 0.29129 Eigenvalues --- 0.47649 0.47842 0.52285 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-1.29629071D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12492 -0.12492 Iteration 1 RMS(Cart)= 0.00766762 RMS(Int)= 0.00003651 Iteration 2 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28431 0.00054 0.00080 0.00026 0.00106 2.28537 R2 2.28482 0.00026 0.00039 0.00009 0.00047 2.28529 R3 2.28400 0.00044 0.00052 0.00069 0.00121 2.28520 R4 3.14747 0.00100 -0.00053 0.00409 0.00356 3.15103 R5 1.92433 0.00031 0.00049 -0.00054 -0.00006 1.92427 R6 1.92298 0.00075 0.00020 0.00074 0.00094 1.92391 R7 1.92325 0.00068 0.00032 0.00041 0.00073 1.92398 A1 1.99124 -0.00070 -0.00045 -0.00191 -0.00237 1.98888 A2 1.99124 -0.00070 -0.00054 -0.00161 -0.00216 1.98908 A3 1.81380 0.00147 0.00071 0.00519 0.00589 1.81970 A4 1.99081 -0.00045 0.00052 -0.00249 -0.00197 1.98884 A5 1.82474 0.00043 0.00065 0.00060 0.00124 1.82598 A6 1.82448 0.00045 -0.00077 0.00185 0.00107 1.82555 A7 1.94876 -0.00068 -0.00087 -0.00499 -0.00587 1.94290 A8 1.93481 0.00019 0.00156 -0.00167 -0.00012 1.93469 A9 1.93405 0.00012 0.00071 0.00129 0.00200 1.93605 A10 1.88146 0.00019 -0.00009 0.00072 0.00062 1.88208 A11 1.87876 0.00037 -0.00112 0.00466 0.00354 1.88230 A12 1.88340 -0.00017 -0.00024 0.00030 0.00006 1.88346 D1 -3.13084 -0.00008 -0.01495 -0.00189 -0.01683 3.13551 D2 1.05420 0.00001 -0.01531 0.00169 -0.01361 1.04058 D3 -1.03663 0.00001 -0.01648 0.00156 -0.01492 -1.05155 D4 1.05934 -0.00013 -0.01504 -0.00231 -0.01734 1.04199 D5 -1.03882 -0.00004 -0.01540 0.00128 -0.01412 -1.05294 D6 -3.12964 -0.00003 -0.01656 0.00114 -0.01543 3.13812 D7 -1.03795 -0.00002 -0.01557 -0.00060 -0.01617 -1.05412 D8 -3.13610 0.00007 -0.01593 0.00298 -0.01295 3.13414 D9 1.05626 0.00007 -0.01710 0.00284 -0.01426 1.04201 Item Value Threshold Converged? Maximum Force 0.001471 0.000015 NO RMS Force 0.000505 0.000010 NO Maximum Displacement 0.016422 0.000060 NO RMS Displacement 0.007668 0.000040 NO Predicted change in Energy=-1.408895D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.027151 0.773841 0.789475 2 1 0 0.665644 1.484528 0.098447 3 1 0 -1.083919 1.272066 1.101688 4 1 0 -0.120083 -0.362721 0.387053 5 7 0 0.816835 0.644790 2.221761 6 1 0 0.318769 0.064285 2.893952 7 1 0 0.956503 1.560680 2.643839 8 1 0 1.732863 0.227942 2.067795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209364 0.000000 3 H 1.209323 2.027955 0.000000 4 H 1.209278 2.028051 2.027859 0.000000 5 N 1.667456 2.288335 2.293666 2.293262 0.000000 6 H 2.247655 3.154720 2.576525 2.580595 1.018281 7 H 2.241730 2.563087 2.573878 3.154615 1.018092 8 H 2.242712 2.568325 3.155601 2.570445 1.018124 6 7 8 6 H 0.000000 7 H 1.645740 0.000000 8 H 1.645898 1.646437 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.936827 0.000072 -0.000319 2 1 0 -1.234571 0.037445 1.171225 3 1 0 -1.242211 -1.031922 -0.551853 4 1 0 -1.241615 0.994904 -0.616572 5 7 0 0.730629 0.000005 -0.000554 6 1 0 1.100713 -0.036008 -0.948520 7 1 0 1.093028 -0.805048 0.506464 8 1 0 1.094385 0.840231 0.444731 --------------------------------------------------------------------- Rotational constants (GHZ): 73.5062266 17.5217234 17.5210932 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4567651073 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.38D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985433 0.170063 0.000015 0.000060 Ang= 19.58 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246845583 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000294970 -0.000047712 0.000365581 2 1 -0.000116659 0.000098202 -0.000435940 3 1 -0.000154323 0.000082264 -0.000044863 4 1 -0.000082822 -0.000124463 -0.000172374 5 7 -0.000154356 -0.000048779 0.000126759 6 1 -0.000229629 -0.000174274 0.000001202 7 1 0.000153713 0.000243934 0.000170734 8 1 0.000289106 -0.000029172 -0.000011100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435940 RMS 0.000187428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680378 RMS 0.000208672 Search for a local minimum. Step number 32 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 30 31 32 DE= -1.84D-05 DEPred=-1.41D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 1.9218D+00 1.4012D-01 Trust test= 1.31D+00 RLast= 4.67D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 1 ITU= 1 0 0 -1 1 1 0 1 1 Eigenvalues --- 0.00206 0.03539 0.04259 0.06492 0.06613 Eigenvalues --- 0.07493 0.10544 0.11044 0.12255 0.15074 Eigenvalues --- 0.17917 0.20628 0.24902 0.26211 0.26691 Eigenvalues --- 0.47328 0.47848 0.48469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-2.90135531D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51301 -0.55025 0.03724 Iteration 1 RMS(Cart)= 0.00289882 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28537 0.00024 0.00030 0.00072 0.00103 2.28639 R2 2.28529 0.00016 0.00013 0.00070 0.00082 2.28611 R3 2.28520 0.00018 0.00046 0.00058 0.00104 2.28625 R4 3.15103 0.00028 0.00198 -0.00138 0.00060 3.15164 R5 1.92427 0.00021 -0.00017 0.00051 0.00034 1.92461 R6 1.92391 0.00031 0.00042 0.00016 0.00058 1.92449 R7 1.92398 0.00027 0.00028 0.00016 0.00044 1.92441 A1 1.98888 -0.00026 -0.00108 -0.00089 -0.00198 1.98690 A2 1.98908 -0.00029 -0.00095 -0.00068 -0.00164 1.98744 A3 1.81970 0.00068 0.00281 0.00254 0.00535 1.82504 A4 1.98884 -0.00014 -0.00117 0.00041 -0.00076 1.98808 A5 1.82598 0.00004 0.00044 -0.00059 -0.00015 1.82583 A6 1.82555 0.00015 0.00078 -0.00048 0.00029 1.82584 A7 1.94290 -0.00028 -0.00275 -0.00072 -0.00347 1.93943 A8 1.93469 0.00017 -0.00053 0.00296 0.00244 1.93713 A9 1.93605 0.00007 0.00081 0.00051 0.00132 1.93737 A10 1.88208 0.00007 0.00035 -0.00011 0.00023 1.88231 A11 1.88230 0.00009 0.00215 -0.00184 0.00031 1.88262 A12 1.88346 -0.00012 0.00010 -0.00095 -0.00085 1.88261 D1 3.13551 0.00002 -0.00418 0.00636 0.00218 3.13770 D2 1.04058 0.00000 -0.00242 0.00500 0.00257 1.04316 D3 -1.05155 -0.00001 -0.00274 0.00390 0.00115 -1.05040 D4 1.04199 -0.00001 -0.00441 0.00649 0.00208 1.04407 D5 -1.05294 -0.00002 -0.00265 0.00513 0.00247 -1.05047 D6 3.13812 -0.00003 -0.00298 0.00403 0.00105 3.13916 D7 -1.05412 0.00006 -0.00365 0.00652 0.00287 -1.05124 D8 3.13414 0.00004 -0.00189 0.00515 0.00326 3.13740 D9 1.04201 0.00003 -0.00222 0.00405 0.00184 1.04384 Item Value Threshold Converged? Maximum Force 0.000680 0.000015 NO RMS Force 0.000209 0.000010 NO Maximum Displacement 0.009614 0.000060 NO RMS Displacement 0.002898 0.000040 NO Predicted change in Energy=-3.758766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.026211 0.774135 0.789676 2 1 0 0.663058 1.484016 0.093360 3 1 0 -1.083132 1.273135 1.101818 4 1 0 -0.120606 -0.363036 0.387653 5 7 0 0.817642 0.645207 2.222421 6 1 0 0.317456 0.062983 2.891818 7 1 0 0.956886 1.560173 2.647369 8 1 0 1.734368 0.228799 2.069895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209908 0.000000 3 H 1.209759 2.027470 0.000000 4 H 1.209831 2.027890 2.028187 0.000000 5 N 1.667774 2.293555 2.294119 2.294175 0.000000 6 H 2.245628 3.157553 2.574920 2.577642 1.018461 7 H 2.243961 2.571983 2.575420 3.156903 1.018397 8 H 2.244102 2.574872 3.156916 2.573157 1.018355 6 7 8 6 H 0.000000 7 H 1.646269 0.000000 8 H 1.646418 1.646363 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.936655 0.000095 -0.000206 2 1 0 -1.241058 -0.265872 1.140179 3 1 0 -1.241816 -0.854867 -0.799852 4 1 0 -1.241821 1.120461 -0.339826 5 7 0 0.731119 0.000051 -0.000084 6 1 0 1.098183 0.212223 -0.926103 7 1 0 1.095860 -0.908733 0.279574 8 1 0 1.096091 0.695958 0.647647 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4987071 17.5054464 17.5044794 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4421257209 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991453 -0.130466 0.000166 -0.000061 Ang= -14.99 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246887638 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000030639 0.000018875 -0.000021349 2 1 -0.000009287 -0.000049626 0.000016384 3 1 -0.000008490 -0.000032792 0.000013162 4 1 -0.000023415 0.000034664 0.000026002 5 7 -0.000034717 0.000044699 0.000019290 6 1 -0.000062338 -0.000049685 -0.000055230 7 1 0.000012946 0.000069580 0.000022044 8 1 0.000094661 -0.000035714 -0.000020304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094661 RMS 0.000039496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120418 RMS 0.000039871 Search for a local minimum. Step number 33 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 30 31 32 33 DE= -4.21D-06 DEPred=-3.76D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 1.9218D+00 3.1003D-02 Trust test= 1.12D+00 RLast= 1.03D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 -1 ITU= 1 1 0 0 -1 1 1 0 1 Eigenvalues --- 0.00187 0.03507 0.04221 0.06349 0.06601 Eigenvalues --- 0.07580 0.10569 0.10584 0.11324 0.15142 Eigenvalues --- 0.17795 0.20104 0.25816 0.26240 0.27976 Eigenvalues --- 0.46520 0.47758 0.47958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-1.11536448D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09294 -0.07017 -0.04513 0.02236 Iteration 1 RMS(Cart)= 0.00147632 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28639 -0.00004 -0.00002 -0.00014 -0.00017 2.28623 R2 2.28611 0.00000 0.00002 0.00002 0.00003 2.28615 R3 2.28625 -0.00004 0.00003 -0.00014 -0.00010 2.28614 R4 3.15164 -0.00003 0.00023 -0.00008 0.00015 3.15179 R5 1.92461 0.00002 -0.00006 0.00008 0.00003 1.92464 R6 1.92449 0.00007 0.00004 0.00012 0.00016 1.92465 R7 1.92441 0.00010 0.00000 0.00021 0.00021 1.92463 A1 1.98690 0.00003 -0.00016 0.00043 0.00027 1.98717 A2 1.98744 0.00000 -0.00011 0.00005 -0.00006 1.98738 A3 1.82504 0.00001 0.00050 -0.00004 0.00046 1.82550 A4 1.98808 -0.00002 -0.00021 -0.00022 -0.00043 1.98765 A5 1.82583 -0.00002 -0.00010 -0.00002 -0.00012 1.82571 A6 1.82584 0.00000 0.00019 -0.00026 -0.00007 1.82577 A7 1.93943 -0.00012 -0.00030 -0.00095 -0.00125 1.93818 A8 1.93713 0.00002 -0.00006 0.00022 0.00017 1.93730 A9 1.93737 0.00001 0.00004 0.00021 0.00025 1.93762 A10 1.88231 0.00006 0.00005 0.00036 0.00041 1.88272 A11 1.88262 0.00004 0.00031 -0.00009 0.00022 1.88284 A12 1.88261 0.00000 -0.00004 0.00028 0.00025 1.88286 D1 3.13770 0.00002 0.00250 0.00073 0.00322 3.14092 D2 1.04316 0.00002 0.00267 0.00076 0.00343 1.04659 D3 -1.05040 0.00000 0.00272 0.00012 0.00284 -1.04756 D4 1.04407 0.00000 0.00249 0.00028 0.00277 1.04684 D5 -1.05047 -0.00001 0.00266 0.00031 0.00297 -1.04750 D6 3.13916 -0.00003 0.00271 -0.00033 0.00238 3.14154 D7 -1.05124 0.00002 0.00269 0.00065 0.00333 -1.04791 D8 3.13740 0.00002 0.00286 0.00068 0.00354 3.14094 D9 1.04384 0.00000 0.00291 0.00004 0.00295 1.04679 Item Value Threshold Converged? Maximum Force 0.000120 0.000015 NO RMS Force 0.000040 0.000010 NO Maximum Displacement 0.002785 0.000060 NO RMS Displacement 0.001476 0.000040 NO Predicted change in Energy=-2.229950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.026062 0.774252 0.789697 2 1 0 0.663472 1.482784 0.092422 3 1 0 -1.082555 1.274178 1.101878 4 1 0 -0.121861 -0.363079 0.388626 5 7 0 0.817908 0.645367 2.222472 6 1 0 0.317682 0.061510 2.890436 7 1 0 0.955530 1.560145 2.648550 8 1 0 1.735344 0.230253 2.069928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209820 0.000000 3 H 1.209777 2.027591 0.000000 4 H 1.209775 2.027731 2.027873 0.000000 5 N 1.667855 2.293955 2.294100 2.294149 0.000000 6 H 2.244831 3.157289 2.574912 2.575369 1.018475 7 H 2.244211 2.573921 2.574444 3.157027 1.018480 8 H 2.244433 2.574543 3.157128 2.574496 1.018469 6 7 8 6 H 0.000000 7 H 1.646593 0.000000 8 H 1.646655 1.646671 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.936644 0.000044 -0.000077 2 1 0 -1.241511 -0.174333 1.157643 3 1 0 -1.241692 -0.915531 -0.729617 4 1 0 -1.241748 1.089762 -0.427841 5 7 0 0.731211 0.000025 -0.000026 6 1 0 1.097051 0.140964 -0.940020 7 1 0 1.096163 -0.884843 0.347997 8 1 0 1.096478 0.743590 0.592401 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935431 17.5042123 17.5037776 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4408157573 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999234 0.039143 -0.000038 -0.000006 Ang= 4.49 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890164 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000010761 0.000012290 -0.000011781 2 1 0.000005103 -0.000016253 0.000018637 3 1 0.000003338 -0.000017055 0.000016055 4 1 -0.000002922 0.000003599 0.000017319 5 7 -0.000019895 0.000035458 -0.000028422 6 1 -0.000008264 -0.000007673 -0.000019706 7 1 0.000012154 -0.000013895 0.000002265 8 1 -0.000000275 0.000003529 0.000005633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035458 RMS 0.000014848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044143 RMS 0.000015693 Search for a local minimum. Step number 34 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 30 31 32 33 34 DE= -2.53D-07 DEPred=-2.23D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 9.34D-03 DXMaxT set to 1.14D+00 ITU= 0 1 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= -1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00174 0.03557 0.04028 0.05767 0.06596 Eigenvalues --- 0.07721 0.10256 0.10955 0.11268 0.15041 Eigenvalues --- 0.17707 0.20399 0.25714 0.26228 0.27015 Eigenvalues --- 0.47524 0.47939 0.48973 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.63997033D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34926 -0.33304 -0.06555 0.05874 -0.00942 Iteration 1 RMS(Cart)= 0.00031901 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28623 -0.00002 -0.00003 -0.00002 -0.00006 2.28617 R2 2.28615 -0.00001 0.00003 -0.00003 0.00000 2.28615 R3 2.28614 -0.00001 -0.00004 0.00003 -0.00001 2.28613 R4 3.15179 -0.00004 -0.00015 -0.00013 -0.00028 3.15151 R5 1.92464 0.00000 0.00005 -0.00005 0.00001 1.92464 R6 1.92465 -0.00001 0.00003 -0.00004 0.00000 1.92464 R7 1.92463 0.00000 0.00007 -0.00004 0.00003 1.92466 A1 1.98717 0.00003 0.00015 0.00009 0.00023 1.98740 A2 1.98738 0.00002 0.00002 0.00003 0.00005 1.98743 A3 1.82550 -0.00002 0.00001 0.00004 0.00005 1.82555 A4 1.98765 0.00001 -0.00003 -0.00011 -0.00014 1.98751 A5 1.82571 -0.00002 -0.00006 -0.00006 -0.00012 1.82559 A6 1.82577 -0.00002 -0.00013 0.00002 -0.00011 1.82566 A7 1.93818 -0.00003 -0.00027 -0.00012 -0.00039 1.93779 A8 1.93730 0.00002 0.00022 0.00014 0.00036 1.93766 A9 1.93762 0.00001 0.00006 -0.00002 0.00004 1.93766 A10 1.88272 0.00001 0.00011 0.00001 0.00012 1.88284 A11 1.88284 0.00001 -0.00018 0.00011 -0.00007 1.88277 A12 1.88286 -0.00001 0.00005 -0.00012 -0.00007 1.88280 D1 3.14092 0.00001 0.00086 -0.00014 0.00072 -3.14154 D2 1.04659 0.00000 0.00076 -0.00017 0.00058 1.04717 D3 -1.04756 0.00000 0.00050 -0.00010 0.00040 -1.04716 D4 1.04684 0.00000 0.00072 -0.00023 0.00049 1.04733 D5 -1.04750 -0.00001 0.00061 -0.00026 0.00036 -1.04714 D6 3.14154 -0.00001 0.00036 -0.00019 0.00017 -3.14147 D7 -1.04791 0.00001 0.00083 -0.00008 0.00075 -1.04716 D8 3.14094 0.00000 0.00073 -0.00011 0.00061 3.14155 D9 1.04679 0.00000 0.00047 -0.00004 0.00043 1.04722 Item Value Threshold Converged? Maximum Force 0.000044 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.000922 0.000060 NO RMS Displacement 0.000319 0.000040 NO Predicted change in Energy=-2.526879D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.026002 0.774302 0.789718 2 1 0 0.663605 1.482549 0.092277 3 1 0 -1.082448 1.274260 1.102009 4 1 0 -0.122005 -0.363118 0.388973 5 7 0 0.817893 0.645510 2.222374 6 1 0 0.317595 0.061263 2.889948 7 1 0 0.955411 1.560119 2.648842 8 1 0 1.735412 0.230526 2.069868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209791 0.000000 3 H 1.209777 2.027719 0.000000 4 H 1.209768 2.027732 2.027777 0.000000 5 N 1.667709 2.293851 2.293871 2.293926 0.000000 6 H 2.244427 3.157014 2.574531 2.574533 1.018478 7 H 2.244332 2.574333 2.574351 3.157004 1.018477 8 H 2.244338 2.574334 3.156971 2.574454 1.018484 6 7 8 6 H 0.000000 7 H 1.646667 0.000000 8 H 1.646628 1.646643 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.936576 0.000012 -0.000017 2 1 0 -1.241464 -0.394196 1.102362 3 1 0 -1.241495 -0.757630 -0.892522 4 1 0 -1.241569 1.151755 -0.209786 5 7 0 0.731133 0.000001 -0.000009 6 1 0 1.096581 0.320148 -0.895136 7 1 0 1.096441 -0.935313 0.170382 8 1 0 1.096453 0.615170 0.724848 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4928450 17.5067870 17.5066861 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4424974810 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995290 -0.096945 -0.000016 -0.000018 Ang= -11.13 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890405 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000000553 0.000013638 -0.000008834 2 1 -0.000001795 -0.000004926 0.000005873 3 1 0.000001679 -0.000005132 0.000001379 4 1 0.000000414 -0.000001624 0.000006391 5 7 0.000010905 -0.000007390 -0.000006195 6 1 0.000000802 0.000008066 -0.000003568 7 1 -0.000001907 -0.000008959 0.000001105 8 1 -0.000009545 0.000006326 0.000003848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013638 RMS 0.000006200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011725 RMS 0.000004612 Search for a local minimum. Step number 35 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 30 31 32 33 34 35 DE= -2.41D-08 DEPred=-2.53D-08 R= 9.55D-01 Trust test= 9.55D-01 RLast= 1.74D-03 DXMaxT set to 1.14D+00 ITU= 0 0 1 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 -1 1 1 0 0 -1 1 1 Eigenvalues --- 0.00184 0.03310 0.04039 0.05410 0.06592 Eigenvalues --- 0.07856 0.10231 0.11043 0.11230 0.15385 Eigenvalues --- 0.17949 0.20203 0.22722 0.26280 0.26355 Eigenvalues --- 0.47332 0.47992 0.49240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.23752106D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.13906 -0.13620 -0.01000 0.00992 -0.00279 Iteration 1 RMS(Cart)= 0.00005434 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28617 -0.00001 -0.00001 -0.00002 -0.00003 2.28614 R2 2.28615 0.00000 0.00000 0.00000 -0.00001 2.28614 R3 2.28613 0.00000 -0.00001 0.00001 0.00000 2.28613 R4 3.15151 0.00000 -0.00003 0.00001 -0.00002 3.15149 R5 1.92464 -0.00001 0.00000 -0.00001 -0.00001 1.92463 R6 1.92464 -0.00001 0.00000 -0.00001 -0.00001 1.92463 R7 1.92466 -0.00001 0.00000 -0.00002 -0.00002 1.92464 A1 1.98740 0.00000 0.00004 0.00002 0.00006 1.98746 A2 1.98743 0.00001 0.00001 0.00001 0.00003 1.98746 A3 1.82555 0.00000 -0.00001 0.00003 0.00002 1.82557 A4 1.98751 0.00000 -0.00002 -0.00001 -0.00004 1.98748 A5 1.82559 0.00000 -0.00001 0.00000 -0.00001 1.82558 A6 1.82566 -0.00001 -0.00001 -0.00007 -0.00008 1.82558 A7 1.93779 0.00000 -0.00005 -0.00003 -0.00008 1.93772 A8 1.93766 0.00000 0.00003 0.00000 0.00003 1.93769 A9 1.93766 0.00000 0.00000 0.00007 0.00008 1.93774 A10 1.88284 0.00000 0.00002 -0.00006 -0.00004 1.88281 A11 1.88277 0.00000 0.00000 0.00000 -0.00001 1.88277 A12 1.88280 0.00000 0.00000 0.00001 0.00001 1.88281 D1 -3.14154 0.00000 0.00005 -0.00001 0.00004 -3.14150 D2 1.04717 0.00000 0.00003 0.00008 0.00012 1.04729 D3 -1.04716 0.00000 0.00001 0.00002 0.00003 -1.04712 D4 1.04733 0.00000 0.00001 -0.00005 -0.00004 1.04730 D5 -1.04714 0.00000 0.00000 0.00004 0.00004 -1.04710 D6 -3.14147 0.00000 -0.00002 -0.00002 -0.00004 -3.14151 D7 -1.04716 0.00000 0.00005 0.00000 0.00004 -1.04712 D8 3.14155 0.00000 0.00004 0.00008 0.00012 -3.14151 D9 1.04722 0.00000 0.00002 0.00002 0.00004 1.04726 Item Value Threshold Converged? Maximum Force 0.000012 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000168 0.000060 NO RMS Displacement 0.000054 0.000040 NO Predicted change in Energy=-1.720051D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.025996 0.774334 0.789708 2 1 0 0.663603 1.482536 0.092242 3 1 0 -1.082444 1.274253 1.102035 4 1 0 -0.122006 -0.363118 0.389053 5 7 0 0.817913 0.645519 2.222342 6 1 0 0.317568 0.061259 2.889859 7 1 0 0.955393 1.560095 2.648876 8 1 0 1.735430 0.230534 2.069895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209775 0.000000 3 H 1.209773 2.027744 0.000000 4 H 1.209768 2.027737 2.027750 0.000000 5 N 1.667698 2.293847 2.293851 2.293849 0.000000 6 H 2.244359 3.156965 2.574432 2.574364 1.018472 7 H 2.244338 2.574400 2.574336 3.156951 1.018471 8 H 2.244375 2.574380 3.156979 2.574436 1.018474 6 7 8 6 H 0.000000 7 H 1.646634 0.000000 8 H 1.646611 1.646636 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.936576 0.000004 -0.000003 2 1 0 -1.241479 -0.253190 1.143012 3 1 0 -1.241484 -0.863281 -0.790775 4 1 0 -1.241479 1.116477 -0.352224 5 7 0 0.731122 -0.000002 0.000001 6 1 0 1.096493 0.205687 -0.928159 7 1 0 1.096459 -0.906668 0.285953 8 1 0 1.096512 0.700970 0.642199 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934762 17.5070547 17.5070176 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4428043136 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998035 0.062656 -0.000004 0.000005 Ang= 7.18 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890604 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000703 0.000001649 -0.000003495 2 1 -0.000000585 -0.000000386 0.000001349 3 1 0.000000988 -0.000001323 0.000000633 4 1 -0.000000510 -0.000001027 0.000000013 5 7 0.000001392 -0.000003066 0.000000100 6 1 -0.000000810 0.000002964 0.000000391 7 1 0.000001321 -0.000002398 0.000001632 8 1 -0.000002499 0.000003588 -0.000000624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003588 RMS 0.000001742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003599 RMS 0.000001397 Search for a local minimum. Step number 36 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 30 31 32 33 34 35 36 DE= -1.99D-08 DEPred=-1.72D-09 R= 1.16D+01 Trust test= 1.16D+01 RLast= 2.61D-04 DXMaxT set to 1.14D+00 ITU= 0 0 0 1 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 -1 1 1 0 0 -1 1 Eigenvalues --- 0.00182 0.03684 0.04043 0.04952 0.06619 Eigenvalues --- 0.07917 0.09588 0.10509 0.11326 0.15799 Eigenvalues --- 0.17906 0.20179 0.22590 0.26137 0.26407 Eigenvalues --- 0.45651 0.47616 0.48083 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.42791460D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.04331 0.00165 -0.06908 0.02556 -0.00143 Iteration 1 RMS(Cart)= 0.00003803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 0.00000 -0.00001 -0.00001 2.28614 R2 2.28614 0.00000 0.00000 -0.00001 -0.00001 2.28613 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R4 3.15149 0.00000 -0.00002 0.00003 0.00001 3.15150 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 1.92464 0.00000 0.00000 0.00000 -0.00001 1.92463 A1 1.98746 0.00000 0.00000 0.00001 0.00002 1.98748 A2 1.98746 0.00000 0.00000 0.00001 0.00001 1.98747 A3 1.82557 0.00000 0.00000 -0.00001 -0.00001 1.82557 A4 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A5 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A6 1.82558 0.00000 -0.00001 0.00000 -0.00001 1.82558 A7 1.93772 0.00000 0.00000 -0.00001 0.00000 1.93771 A8 1.93769 0.00000 0.00002 0.00002 0.00004 1.93772 A9 1.93774 0.00000 0.00000 -0.00002 -0.00002 1.93772 A10 1.88281 0.00000 -0.00001 -0.00001 -0.00002 1.88279 A11 1.88277 0.00000 -0.00001 0.00003 0.00002 1.88279 A12 1.88281 0.00000 -0.00001 -0.00001 -0.00002 1.88279 D1 -3.14150 0.00000 -0.00004 -0.00004 -0.00008 -3.14158 D2 1.04729 0.00000 -0.00005 -0.00003 -0.00008 1.04721 D3 -1.04712 0.00000 -0.00005 -0.00002 -0.00007 -1.04719 D4 1.04730 0.00000 -0.00004 -0.00005 -0.00009 1.04721 D5 -1.04710 0.00000 -0.00005 -0.00004 -0.00009 -1.04719 D6 -3.14151 0.00000 -0.00005 -0.00003 -0.00008 -3.14159 D7 -1.04712 0.00000 -0.00004 -0.00003 -0.00007 -1.04719 D8 -3.14151 0.00000 -0.00005 -0.00002 -0.00007 -3.14159 D9 1.04726 0.00000 -0.00005 -0.00001 -0.00006 1.04720 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000103 0.000060 NO RMS Displacement 0.000038 0.000040 YES Predicted change in Energy=-2.589264D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.025997 0.774335 0.789699 2 1 0 0.663592 1.482562 0.092255 3 1 0 -1.082459 1.274211 1.102038 4 1 0 -0.121978 -0.363120 0.389040 5 7 0 0.817910 0.645524 2.222341 6 1 0 0.317538 0.061303 2.889871 7 1 0 0.955447 1.560089 2.648879 8 1 0 1.735408 0.230507 2.069887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209771 0.000000 3 H 1.209770 2.027749 0.000000 4 H 1.209770 2.027744 2.027743 0.000000 5 N 1.667704 2.293843 2.293846 2.293849 0.000000 6 H 2.244360 3.156958 2.574390 2.574386 1.018471 7 H 2.244369 2.574396 2.574394 3.156968 1.018470 8 H 2.244365 2.574385 3.156964 2.574397 1.018471 6 7 8 6 H 0.000000 7 H 1.646623 0.000000 8 H 1.646621 1.646620 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.936581 0.000000 0.000001 2 1 0 -1.241470 1.124931 0.324224 3 1 0 -1.241476 -0.843250 0.812104 4 1 0 -1.241482 -0.281675 -1.136325 5 7 0 0.731122 0.000000 0.000000 6 1 0 1.096485 -0.913492 -0.263296 7 1 0 1.096499 0.228726 0.922749 8 1 0 1.096492 0.684760 -0.659462 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935906 17.5069768 17.5069688 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427892211 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "H:\3rd Year\LABS\Y3CInorganic\Part3\BH3NH3\TFI_BH3NH3_OPT_TIGHT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.728885 0.684636 -0.000003 -0.000002 Ang= 86.41 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890759 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000922 0.000001071 0.000000248 2 1 -0.000000682 -0.000000085 -0.000000389 3 1 -0.000000079 0.000000309 -0.000000246 4 1 0.000000159 -0.000000543 -0.000000029 5 7 0.000000269 -0.000001999 0.000000267 6 1 0.000000511 0.000000871 0.000000102 7 1 -0.000000318 -0.000000082 -0.000000078 8 1 -0.000000783 0.000000459 0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001999 RMS 0.000000622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001335 RMS 0.000000443 Search for a local minimum. Step number 37 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 30 31 32 33 34 35 36 37 DE= -1.55D-08 DEPred=-2.59D-10 R= 5.98D+01 Trust test= 5.98D+01 RLast= 2.38D-04 DXMaxT set to 1.14D+00 ITU= 0 0 0 0 1 1 1 1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 -1 1 1 0 0 -1 Eigenvalues --- 0.00176 0.03610 0.04048 0.05304 0.06643 Eigenvalues --- 0.08111 0.09375 0.10821 0.11365 0.17081 Eigenvalues --- 0.17608 0.20035 0.23107 0.25814 0.26353 Eigenvalues --- 0.43944 0.47542 0.48183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.24410789D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.96803 0.07483 -0.06114 0.01636 0.00192 Iteration 1 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R4 3.15150 0.00000 0.00000 0.00000 0.00000 3.15150 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A1 1.98748 0.00000 0.00000 0.00000 -0.00001 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00001 0.00001 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82558 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.93771 0.00000 0.00001 0.00000 0.00001 1.93772 A8 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93772 A9 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A12 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 D1 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14159 D2 1.04721 0.00000 -0.00001 0.00000 -0.00001 1.04720 D3 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D4 1.04721 0.00000 -0.00001 0.00000 -0.00001 1.04719 D5 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D6 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D7 -1.04719 0.00000 -0.00002 0.00000 -0.00002 -1.04720 D8 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159 D9 1.04720 0.00000 -0.00001 0.00000 -0.00001 1.04719 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-1.671374D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2098 -DE/DX = 0.0 ! ! R4 R(1,5) 1.6677 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0185 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.874 -DE/DX = 0.0 ! ! A2 A(2,1,4) 113.8737 -DE/DX = 0.0 ! ! A3 A(2,1,5) 104.5972 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8737 -DE/DX = 0.0 ! ! A5 A(3,1,5) 104.5975 -DE/DX = 0.0 ! ! A6 A(4,1,5) 104.5977 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.0227 -DE/DX = 0.0 ! ! A8 A(1,5,7) 111.0234 -DE/DX = 0.0 ! ! A9 A(1,5,8) 111.0231 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.876 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.8757 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.8757 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 180.0008 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 60.0006 -DE/DX = 0.0 ! ! D3 D(2,1,5,8) -59.9996 -DE/DX = 0.0 ! ! D4 D(3,1,5,6) 60.0006 -DE/DX = 0.0 ! ! D5 D(3,1,5,7) -59.9996 -DE/DX = 0.0 ! ! D6 D(3,1,5,8) 180.0002 -DE/DX = 0.0 ! ! D7 D(4,1,5,6) -59.9994 -DE/DX = 0.0 ! ! D8 D(4,1,5,7) 180.0004 -DE/DX = 0.0 ! ! D9 D(4,1,5,8) 60.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.025997 0.774335 0.789699 2 1 0 0.663592 1.482562 0.092255 3 1 0 -1.082459 1.274211 1.102038 4 1 0 -0.121978 -0.363120 0.389040 5 7 0 0.817910 0.645524 2.222341 6 1 0 0.317538 0.061303 2.889871 7 1 0 0.955447 1.560089 2.648879 8 1 0 1.735408 0.230507 2.069887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209771 0.000000 3 H 1.209770 2.027749 0.000000 4 H 1.209770 2.027744 2.027743 0.000000 5 N 1.667704 2.293843 2.293846 2.293849 0.000000 6 H 2.244360 3.156958 2.574390 2.574386 1.018471 7 H 2.244369 2.574396 2.574394 3.156968 1.018470 8 H 2.244365 2.574385 3.156964 2.574397 1.018471 6 7 8 6 H 0.000000 7 H 1.646623 0.000000 8 H 1.646621 1.646620 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.936581 0.000000 0.000001 2 1 0 -1.241470 1.124931 0.324224 3 1 0 -1.241476 -0.843250 0.812104 4 1 0 -1.241482 -0.281675 -1.136325 5 7 0 0.731122 0.000000 0.000000 6 1 0 1.096485 -0.913492 -0.263296 7 1 0 1.096499 0.228726 0.922749 8 1 0 1.096492 0.684760 -0.659462 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935906 17.5069768 17.5069688 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90679 2.90679 3.04080 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582089 0.417380 0.417381 0.417381 0.182976 -0.017554 2 H 0.417380 0.766688 -0.020034 -0.020034 -0.027571 0.003405 3 H 0.417381 -0.020034 0.766686 -0.020034 -0.027571 -0.001442 4 H 0.417381 -0.020034 -0.020034 0.766686 -0.027571 -0.001442 5 N 0.182976 -0.027571 -0.027571 -0.027571 6.475566 0.338532 6 H -0.017554 0.003405 -0.001442 -0.001442 0.338532 0.418940 7 H -0.017554 -0.001442 -0.001442 0.003405 0.338532 -0.021357 8 H -0.017554 -0.001442 0.003405 -0.001442 0.338532 -0.021357 7 8 1 B -0.017554 -0.017554 2 H -0.001442 -0.001442 3 H -0.001442 0.003405 4 H 0.003405 -0.001442 5 N 0.338532 0.338532 6 H -0.021357 -0.021357 7 H 0.418940 -0.021357 8 H -0.021357 0.418940 Mulliken charges: 1 1 B 0.035454 2 H -0.116951 3 H -0.116950 4 H -0.116949 5 N -0.591426 6 H 0.302274 7 H 0.302274 8 H 0.302274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315395 5 N 0.315395 Electronic spatial extent (au): = 117.9160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1783 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3852 YYY= -1.0601 ZZZ= 1.1870 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= 1.0601 YYZ= -1.1871 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6758 YYYY= -34.2848 ZZZZ= -34.2847 XXXY= 0.0001 XXXZ= 0.0001 YYYX= -0.5220 YYYZ= 0.0000 ZZZX= 0.5846 ZZZY= 0.0000 XXYY= -23.5139 XXZZ= -23.5139 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.5846 ZZXY= 0.5220 N-N= 4.044278922109D+01 E-N=-2.729733076425D+02 KE= 8.236808706561D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|TFI11|27- Jan-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne||Optimisation of BH3NH3 using a 6-31G(d,p) basis set.||0,1|B,-0.025 9970513,0.7743346281,0.7896989127|H,0.6635916405,1.482562415,0.0922550 824|H,-1.0824590056,1.2742110568,1.1020383825|H,-0.121978162,-0.363120 3025,0.3890404233|N,0.8179100772,0.6455236776,2.2223410775|H,0.3175376 683,0.0613028844,2.8898707201|H,0.9554471697,1.5600894035,2.6488786814 |H,1.7354076731,0.230507287,2.06988661||Version=EM64W-G09RevD.01|State =1-A|HF=-83.2246891|RMSD=3.855e-009|RMSF=6.221e-007|Dipole=1.1078458,- 0.1691047,1.880718|Quadrupole=0.0307429,0.1302259,-0.1609688,0.0155532 ,-0.1729137,0.0264034|PG=C01 [X(B1H6N1)]||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 17:12:20 2014.