Entering Link 1 = C:\G09W\l1.exe PID= 3852. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 20-Feb-2013 ****************************************** %chk=H:\3rdyearlab\BH3\NH3BH3\NH3BH3_optimisation.chk ------------------------------------- # opt hf/6-31g(d,p) geom=connectivity ------------------------------------- 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- BH3NH3_optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.75577 0.96296 0. H -0.75599 -0.60431 -0.90492 H -0.75605 -0.60435 0.90486 H 1.53509 -1.12665 0.00006 H 1.53462 0.44057 -0.90498 H 1.53463 0.44066 0.90492 N -0.36066 -0.08197 0. B 1.13959 -0.08197 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5002 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.755770 0.962964 0.000000 2 1 0 -0.755992 -0.604309 -0.904922 3 1 0 -0.756051 -0.604354 0.904863 4 1 0 1.535094 -1.126646 0.000060 5 1 0 1.534616 0.440575 -0.904978 6 1 0 1.534634 0.440657 0.904921 7 7 0 -0.360656 -0.081967 0.000000 8 5 0 1.139594 -0.081967 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 N 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 1.117173 1.500250 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.061861 0.077248 1.042048 2 1 0 -1.062108 0.863819 -0.587840 3 1 0 -1.062162 -0.941016 -0.454080 4 1 0 1.228973 -0.077301 -1.041871 5 1 0 1.228515 0.941131 0.454148 6 1 0 1.228538 -0.863809 0.588043 7 7 0 -0.666762 -0.000007 -0.000029 8 5 0 0.833488 -0.000005 -0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274192595 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2525147. SCF Done: E(RHF) = -82.5717668550 A.U. after 11 cycles Convg = 0.1120D-08 -V/T = 2.0009 ********************************************************************** 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 -- -15.67638 -7.46295 -1.21797 -0.72309 -0.69216 Alpha occ. eigenvalues -- -0.69215 -0.53103 -0.39521 -0.39519 Alpha virt. eigenvalues -- 0.14515 0.22303 0.22303 0.37983 0.38829 Alpha virt. eigenvalues -- 0.38833 0.45231 0.64283 0.64284 0.71780 Alpha virt. eigenvalues -- 0.88285 0.90821 0.90825 0.98680 1.02403 Alpha virt. eigenvalues -- 1.02405 1.09686 1.22406 1.22407 1.41317 Alpha virt. eigenvalues -- 1.45554 1.45557 1.68462 1.86578 1.86586 Alpha virt. eigenvalues -- 2.08879 2.24664 2.25421 2.25436 2.32871 Alpha virt. eigenvalues -- 2.32876 2.43937 2.55985 2.55990 2.66141 Alpha virt. eigenvalues -- 2.76881 2.76896 2.89802 3.00849 3.06247 Alpha virt. eigenvalues -- 3.06252 3.20678 3.20687 3.29340 3.61291 Alpha virt. eigenvalues -- 3.61293 3.63925 3.86148 3.86160 4.01345 Alpha virt. eigenvalues -- 4.47980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.395919 -0.018703 -0.018702 0.004125 -0.003497 -0.003498 2 H -0.018703 0.395957 -0.018703 -0.003491 -0.003496 0.004129 3 H -0.018702 -0.018703 0.395953 -0.003491 0.004129 -0.003494 4 H 0.004125 -0.003491 -0.003491 0.813129 -0.026412 -0.026414 5 H -0.003497 -0.003496 0.004129 -0.026412 0.813307 -0.026411 6 H -0.003498 0.004129 -0.003494 -0.026414 -0.026411 0.813301 7 N 0.334161 0.334132 0.334131 -0.033052 -0.033095 -0.033094 8 B -0.024084 -0.024076 -0.024073 0.431305 0.431268 0.431271 7 8 1 H 0.334161 -0.024084 2 H 0.334132 -0.024076 3 H 0.334131 -0.024073 4 H -0.033052 0.431305 5 H -0.033095 0.431268 6 H -0.033094 0.431271 7 N 6.596010 0.161537 8 B 0.161537 3.491624 Mulliken atomic charges: 1 1 H 0.334280 2 H 0.334251 3 H 0.334251 4 H -0.155698 5 H -0.155792 6 H -0.155789 7 N -0.660729 8 B 0.125227 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.342052 8 B -0.342052 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 110.0003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9149 Y= 0.0000 Z= -0.0004 Tot= 5.9149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5239 YY= -15.1642 ZZ= -15.1637 XY= 0.0000 XZ= -0.0004 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9067 YY= 0.4531 ZZ= 0.4536 XY= 0.0000 XZ= -0.0004 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.3299 YYY= -0.5178 ZZZ= 2.2927 XYY= -8.2405 XXY= -0.0002 XXZ= -0.0012 XZZ= -8.2396 YZZ= 0.5178 YYZ= -2.2942 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.8975 YYYY= -31.9361 ZZZZ= -31.9309 XXXY= 0.0004 XXXZ= 0.0007 YYYX= 0.2527 YYYZ= 0.0000 ZZZX= -1.1226 ZZZY= 0.0003 XXYY= -21.1504 XXZZ= -21.1507 YYZZ= -10.6449 XXYZ= 0.0001 YYXZ= 1.1205 ZZXY= -0.2529 N-N= 4.172741925952D+01 E-N=-2.755263259288D+02 KE= 8.250023189483D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.022348452 -0.074038212 0.000000874 2 1 0.022365862 0.037008013 0.064118426 3 1 0.022371406 0.037011786 -0.064111629 4 1 0.011018707 -0.055395771 0.000001514 5 1 0.010996843 0.027657559 -0.047898560 6 1 0.010997197 0.027663406 0.047896700 7 7 -0.126023319 -0.000003585 -0.000009387 8 5 0.025924852 0.000096804 0.000002062 ------------------------------------------------------------------- Cartesian Forces: Max 0.126023319 RMS 0.042840444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.077157039 RMS 0.033463079 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 --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-7.98085238D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.05842440 RMS(Int)= 0.00088323 Iteration 2 RMS(Cart)= 0.00124247 RMS(Int)= 0.00016689 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00016689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.07716 0.00000 -0.12830 -0.12830 1.98279 R2 2.11110 -0.07716 0.00000 -0.12830 -0.12830 1.98280 R3 2.11109 -0.07715 0.00000 -0.12829 -0.12829 1.98280 R4 2.11090 0.05571 0.00000 0.09261 0.09261 2.20350 R5 2.11115 0.05563 0.00000 0.09250 0.09250 2.20365 R6 2.11115 0.05563 0.00000 0.09250 0.09250 2.20365 R7 2.83506 0.05894 0.00000 0.09680 0.09680 2.93186 A1 1.88829 -0.00557 0.00000 -0.01538 -0.01548 1.87281 A2 1.88831 -0.00557 0.00000 -0.01538 -0.01548 1.87283 A3 1.93230 0.00533 0.00000 0.01473 0.01462 1.94693 A4 1.88832 -0.00557 0.00000 -0.01538 -0.01548 1.87284 A5 1.93251 0.00533 0.00000 0.01472 0.01461 1.94712 A6 1.93257 0.00532 0.00000 0.01470 0.01459 1.94717 A7 1.88840 0.00980 0.00000 0.02706 0.02671 1.91510 A8 1.88837 0.00980 0.00000 0.02706 0.02671 1.91509 A9 1.93271 -0.00941 0.00000 -0.02600 -0.02635 1.90636 A10 1.88842 0.00977 0.00000 0.02701 0.02666 1.91509 A11 1.93220 -0.00935 0.00000 -0.02582 -0.02616 1.90604 A12 1.93222 -0.00935 0.00000 -0.02582 -0.02616 1.90606 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 -0.00001 0.00000 -0.00003 -0.00003 -1.04718 D3 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D4 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D6 3.14136 0.00001 0.00000 0.00003 0.00003 3.14139 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D9 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04728 Item Value Threshold Converged? Maximum Force 0.077157 0.000450 NO RMS Force 0.033463 0.000300 NO Maximum Displacement 0.130469 0.001800 NO RMS Displacement 0.058086 0.001200 NO Predicted change in Energy=-3.894714D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.771073 0.893923 -0.000001 2 1 0 -0.771224 -0.569814 -0.845140 3 1 0 -0.771270 -0.569855 0.845084 4 1 0 1.549849 -1.182920 0.000061 5 1 0 1.549485 0.468708 -0.953660 6 1 0 1.549497 0.468796 0.953604 7 7 0 -0.385633 -0.081964 -0.000004 8 5 0 1.165840 -0.081922 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.690203 0.000000 3 H 1.690212 1.690224 0.000000 4 H 3.114475 2.545122 2.545095 0.000000 5 H 2.544654 2.544798 3.114483 1.907212 0.000000 6 H 2.544630 3.114472 2.544903 1.907199 1.907264 7 N 1.049246 1.049254 1.049251 2.226700 2.226518 8 B 2.168849 2.168990 2.169019 1.166044 1.166124 6 7 8 6 H 0.000000 7 N 2.226528 0.000000 8 B 1.166123 1.551473 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.074654 0.115809 0.968980 2 1 0 -1.074858 0.781258 -0.584714 3 1 0 -1.074896 -0.897025 -0.384158 4 1 0 1.246200 -0.130731 -1.093254 5 1 0 1.245886 1.012266 0.433512 6 1 0 1.245906 -0.881509 0.659955 7 7 0 -0.689246 -0.000007 -0.000023 8 5 0 0.862227 -0.000004 -0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 77.2143295 19.2217569 19.2216140 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.5155474276 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2525147. SCF Done: E(RHF) = -82.6114250085 A.U. after 9 cycles Convg = 0.7430D-08 -V/T = 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.013072996 -0.035300025 0.000000929 2 1 0.013083700 0.017645392 0.030573151 3 1 0.013086057 0.017647456 -0.030568834 4 1 0.001443699 -0.024928225 0.000000216 5 1 0.001441478 0.012443297 -0.021553753 6 1 0.001441139 0.012446054 0.021552869 7 7 -0.073408649 -0.000003659 -0.000006425 8 5 0.029839581 0.000049709 0.000001848 ------------------------------------------------------------------- Cartesian Forces: Max 0.073408649 RMS 0.022727650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037637932 RMS 0.016355527 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= -3.97D-02 DEPred=-3.89D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.02D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05778 0.05780 0.06194 0.06195 Eigenvalues --- 0.15433 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16191 0.29643 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32017 0.34556 RFO step: Lambda=-1.99034313D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.82258. Iteration 1 RMS(Cart)= 0.04828437 RMS(Int)= 0.00191892 Iteration 2 RMS(Cart)= 0.00185868 RMS(Int)= 0.00092714 Iteration 3 RMS(Cart)= 0.00000598 RMS(Int)= 0.00092713 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98279 -0.03763 -0.10553 -0.00572 -0.11126 1.87153 R2 1.98280 -0.03764 -0.10553 -0.00574 -0.11128 1.87152 R3 1.98280 -0.03764 -0.10553 -0.00574 -0.11127 1.87153 R4 2.20350 0.02401 0.07618 -0.01382 0.06236 2.26586 R5 2.20365 0.02398 0.07609 -0.01382 0.06227 2.26593 R6 2.20365 0.02398 0.07609 -0.01382 0.06228 2.26593 R7 2.93186 0.03417 0.07962 0.03479 0.11441 3.04627 A1 1.87281 -0.00080 -0.01273 0.02272 0.00987 1.88269 A2 1.87283 -0.00080 -0.01273 0.02271 0.00986 1.88269 A3 1.94693 0.00075 0.01203 -0.02110 -0.00920 1.93773 A4 1.87284 -0.00080 -0.01274 0.02271 0.00986 1.88270 A5 1.94712 0.00074 0.01202 -0.02117 -0.00928 1.93784 A6 1.94717 0.00074 0.01201 -0.02118 -0.00931 1.93786 A7 1.91510 0.00753 0.02197 0.03114 0.05097 1.96607 A8 1.91509 0.00753 0.02197 0.03115 0.05098 1.96607 A9 1.90636 -0.00762 -0.02167 -0.03149 -0.05501 1.85135 A10 1.91509 0.00752 0.02193 0.03117 0.05097 1.96605 A11 1.90604 -0.00759 -0.02152 -0.03143 -0.05480 1.85124 A12 1.90606 -0.00759 -0.02152 -0.03144 -0.05481 1.85125 D1 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04718 0.00000 -0.00002 -0.00003 -0.00005 -1.04723 D3 1.04708 0.00000 0.00002 0.00002 0.00004 1.04712 D4 -1.04734 0.00000 0.00001 0.00004 0.00004 -1.04730 D5 1.04713 0.00000 -0.00001 0.00001 0.00000 1.04712 D6 3.14139 0.00001 0.00003 0.00006 0.00008 3.14147 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14155 0.00000 -0.00002 -0.00004 -0.00006 3.14158 D9 -1.04728 0.00000 0.00002 0.00001 0.00003 -1.04726 Item Value Threshold Converged? Maximum Force 0.037638 0.000450 NO RMS Force 0.016356 0.000300 NO Maximum Displacement 0.097212 0.001800 NO RMS Displacement 0.048523 0.001200 NO Predicted change in Energy=-1.316037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.763128 0.842480 -0.000003 2 1 0 -0.763154 -0.544127 -0.800591 3 1 0 -0.763184 -0.544156 0.800543 4 1 0 1.536290 -1.234011 0.000057 5 1 0 1.536099 0.494244 -0.997874 6 1 0 1.536096 0.494335 0.997821 7 7 0 -0.407782 -0.081948 -0.000010 8 5 0 1.204235 -0.081866 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.601131 0.000000 3 H 1.601135 1.601134 0.000000 4 H 3.098247 2.530695 2.530663 0.000000 5 H 2.530505 2.530553 3.098270 1.995679 0.000000 6 H 2.530472 3.098264 2.530626 1.995674 1.995696 7 N 0.990372 0.990368 0.990369 2.259793 2.259735 8 B 2.173691 2.173764 2.173779 1.199041 1.199078 6 7 8 6 H 0.000000 7 N 2.259742 0.000000 8 B 1.199078 1.612017 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.067841 0.146560 0.912745 2 1 0 -1.067946 0.717173 -0.583257 3 1 0 -1.067965 -0.863713 -0.329423 4 1 0 1.231467 -0.182734 -1.137593 5 1 0 1.231360 1.076592 0.410577 6 1 0 1.231371 -0.893845 0.727088 7 7 0 -0.712544 -0.000003 -0.000010 8 5 0 0.899473 -0.000002 -0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 76.6004004 18.4832176 18.4831791 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4534325657 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2525147. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 531091 trying DSYEV. SCF Done: E(RHF) = -82.6231343042 A.U. after 9 cycles Convg = 0.6506D-08 -V/T = 1.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.003964560 0.012276969 0.000000278 2 1 -0.003963243 -0.006142008 -0.010637202 3 1 -0.003962373 -0.006141099 0.010636233 4 1 0.000313277 -0.005781114 -0.000000211 5 1 0.000312931 0.002882312 -0.004993493 6 1 0.000312576 0.002882860 0.004993416 7 7 -0.005128845 0.000004416 0.000000214 8 5 0.016080237 0.000017663 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.016080237 RMS 0.006071273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017019021 RMS 0.005670026 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= -1.17D-02 DEPred=-1.32D-02 R= 8.90D-01 SS= 1.41D+00 RLast= 2.82D-01 DXNew= 8.4853D-01 8.4456D-01 Trust test= 8.90D-01 RLast= 2.82D-01 DXMaxT set to 8.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05872 0.05873 0.06747 0.06748 Eigenvalues --- 0.14694 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16194 0.25888 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32531 0.49163 RFO step: Lambda=-2.58929996D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.02871. Iteration 1 RMS(Cart)= 0.01902271 RMS(Int)= 0.00016899 Iteration 2 RMS(Cart)= 0.00021556 RMS(Int)= 0.00004806 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87153 0.01288 0.00319 0.02131 0.02450 1.89604 R2 1.87152 0.01289 0.00319 0.02132 0.02452 1.89604 R3 1.87153 0.01289 0.00319 0.02132 0.02451 1.89604 R4 2.26586 0.00564 -0.00179 0.02789 0.02610 2.29196 R5 2.26593 0.00563 -0.00179 0.02784 0.02605 2.29198 R6 2.26593 0.00563 -0.00179 0.02784 0.02605 2.29198 R7 3.04627 0.01702 -0.00328 0.06593 0.06265 3.10892 A1 1.88269 0.00066 -0.00028 0.00368 0.00339 1.88608 A2 1.88269 0.00066 -0.00028 0.00367 0.00339 1.88608 A3 1.93773 -0.00062 0.00026 -0.00344 -0.00318 1.93455 A4 1.88270 0.00066 -0.00028 0.00367 0.00338 1.88608 A5 1.93784 -0.00063 0.00027 -0.00349 -0.00323 1.93461 A6 1.93786 -0.00063 0.00027 -0.00351 -0.00324 1.93462 A7 1.96607 0.00145 -0.00146 0.01465 0.01307 1.97914 A8 1.96607 0.00145 -0.00146 0.01465 0.01308 1.97914 A9 1.85135 -0.00169 0.00158 -0.01701 -0.01552 1.83582 A10 1.96605 0.00145 -0.00146 0.01465 0.01308 1.97913 A11 1.85124 -0.00168 0.00157 -0.01691 -0.01543 1.83581 A12 1.85125 -0.00168 0.00157 -0.01691 -0.01543 1.83582 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D3 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D4 -1.04730 0.00000 0.00000 0.00003 0.00003 -1.04726 D5 1.04712 0.00000 0.00000 0.00001 0.00001 1.04714 D6 3.14147 0.00000 0.00000 0.00005 0.00004 3.14152 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D9 -1.04726 0.00000 0.00000 0.00002 0.00001 -1.04724 Item Value Threshold Converged? Maximum Force 0.017019 0.000450 NO RMS Force 0.005670 0.000300 NO Maximum Displacement 0.042578 0.001800 NO RMS Displacement 0.018933 0.001200 NO Predicted change in Energy=-1.308965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.775429 0.855730 -0.000007 2 1 0 -0.775398 -0.550774 -0.812073 3 1 0 -0.775418 -0.550789 0.812031 4 1 0 1.544525 -1.252327 0.000052 5 1 0 1.544419 0.503402 -1.013719 6 1 0 1.544409 0.503488 1.013673 7 7 0 -0.418403 -0.081938 -0.000012 8 5 0 1.226766 -0.081840 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.624102 0.000000 3 H 1.624100 1.624104 0.000000 4 H 3.134660 2.556124 2.556091 0.000000 5 H 2.556060 2.556072 3.134697 2.027392 0.000000 6 H 2.556026 3.134697 2.556122 2.027391 2.027392 7 N 1.003339 1.003342 1.003341 2.285366 2.285366 8 B 2.210842 2.210887 2.210892 1.212852 1.212864 6 7 8 6 H 0.000000 7 N 2.285370 0.000000 8 B 1.212864 1.645169 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.081599 -0.061158 0.935692 2 1 0 -1.081662 0.840902 -0.414861 3 1 0 -1.081669 -0.779744 -0.520789 4 1 0 1.238224 0.076284 -1.168025 5 1 0 1.238219 0.973400 0.650079 6 1 0 1.238225 -1.049682 0.517951 7 7 0 -0.724632 0.000000 -0.000002 8 5 0 0.920537 0.000000 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 74.3113988 17.8904547 17.8904496 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8401888723 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2525147. SCF Done: E(RHF) = -82.6246299281 A.U. after 11 cycles Convg = 0.1468D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000204500 -0.000265920 -0.000000245 2 1 0.000208460 0.000133795 0.000232367 3 1 0.000208453 0.000133470 -0.000231327 4 1 -0.000673587 0.001168154 -0.000000223 5 1 -0.000675524 -0.000586591 0.001015331 6 1 -0.000675732 -0.000586833 -0.001015134 7 7 -0.008817075 0.000000682 -0.000000889 8 5 0.010220505 0.000003243 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.010220505 RMS 0.002798983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008195661 RMS 0.001623152 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 2 3 4 DE= -1.50D-03 DEPred=-1.31D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 9.52D-02 DXNew= 1.4204D+00 2.8557D-01 Trust test= 1.14D+00 RLast= 9.52D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05905 0.05906 0.06899 0.06899 Eigenvalues --- 0.12343 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16193 0.20653 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37611 0.51401 RFO step: Lambda=-3.15681847D-04 EMin= 8.94965552D-03 Quartic linear search produced a step of 0.20860. Iteration 1 RMS(Cart)= 0.00895822 RMS(Int)= 0.00005050 Iteration 2 RMS(Cart)= 0.00003684 RMS(Int)= 0.00003822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89604 -0.00032 0.00511 -0.00633 -0.00122 1.89482 R2 1.89604 -0.00032 0.00511 -0.00634 -0.00123 1.89481 R3 1.89604 -0.00032 0.00511 -0.00634 -0.00123 1.89482 R4 2.29196 -0.00130 0.00544 -0.00393 0.00152 2.29347 R5 2.29198 -0.00131 0.00543 -0.00395 0.00148 2.29347 R6 2.29198 -0.00131 0.00543 -0.00395 0.00148 2.29346 R7 3.10892 0.00820 0.01307 0.03367 0.04674 3.15566 A1 1.88608 0.00009 0.00071 0.00112 0.00183 1.88791 A2 1.88608 0.00009 0.00071 0.00112 0.00183 1.88791 A3 1.93455 -0.00009 -0.00066 -0.00104 -0.00170 1.93284 A4 1.88608 0.00009 0.00071 0.00112 0.00182 1.88790 A5 1.93461 -0.00009 -0.00067 -0.00108 -0.00176 1.93285 A6 1.93462 -0.00009 -0.00068 -0.00109 -0.00177 1.93285 A7 1.97914 0.00039 0.00273 0.00419 0.00683 1.98597 A8 1.97914 0.00039 0.00273 0.00419 0.00683 1.98597 A9 1.83582 -0.00047 -0.00324 -0.00507 -0.00838 1.82744 A10 1.97913 0.00039 0.00273 0.00420 0.00684 1.98597 A11 1.83581 -0.00047 -0.00322 -0.00508 -0.00837 1.82744 A12 1.83582 -0.00047 -0.00322 -0.00508 -0.00838 1.82744 D1 3.14154 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D3 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D4 -1.04726 0.00000 0.00001 0.00003 0.00003 -1.04723 D5 1.04714 0.00000 0.00000 0.00003 0.00003 1.04716 D6 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14156 0.00000 0.00000 0.00000 0.00000 3.14156 D9 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.008196 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.028863 0.001800 NO RMS Displacement 0.008938 0.001200 NO Predicted change in Energy=-1.942986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.783060 0.855748 -0.000017 2 1 0 -0.782980 -0.550791 -0.812079 3 1 0 -0.782994 -0.550789 0.812048 4 1 0 1.550174 -1.255721 0.000043 5 1 0 1.550086 0.505097 -1.016644 6 1 0 1.550070 0.505169 1.016606 7 7 0 -0.427864 -0.081926 -0.000014 8 5 0 1.242039 -0.081835 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.624130 0.000000 3 H 1.624130 1.624127 0.000000 4 H 3.146790 2.569062 2.569038 0.000000 5 H 2.569057 2.569036 3.146787 2.033257 0.000000 6 H 2.569031 3.146786 2.569062 2.033258 2.033250 7 N 1.002695 1.002692 1.002693 2.300094 2.300091 8 B 2.231611 2.231613 2.231614 1.213655 1.213649 6 7 8 6 H 0.000000 7 N 2.300091 0.000000 8 B 1.213649 1.669904 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089478 -0.937168 0.031398 2 1 0 -1.089481 0.495773 0.795909 3 1 0 -1.089482 0.441391 -0.827307 4 1 0 1.243641 1.173244 -0.039347 5 1 0 1.243641 -0.552545 1.035727 6 1 0 1.243641 -0.620697 -0.996380 7 7 0 -0.734333 0.000000 0.000000 8 5 0 0.935570 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 74.0491859 17.5129881 17.5129718 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.6013353583 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2525147. DSYEVD returned Info= 1951 IAlg= 4 N= 60 NDim= 60 NE2= 531091 trying DSYEV. SCF Done: E(RHF) = -82.6248932275 A.U. after 11 cycles Convg = 0.9185D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000069612 0.000142611 -0.000000154 2 1 0.000068926 -0.000072634 -0.000125986 3 1 0.000069250 -0.000072157 0.000125434 4 1 -0.000632164 0.001984047 -0.000000091 5 1 -0.000631663 -0.000991061 0.001716352 6 1 -0.000631600 -0.000991368 -0.001716176 7 7 -0.003134153 0.000002242 0.000000669 8 5 0.004821790 -0.000001679 -0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821790 RMS 0.001386535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002926364 RMS 0.000881067 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.63D-04 DEPred=-1.94D-04 R= 1.36D+00 SS= 1.41D+00 RLast= 5.07D-02 DXNew= 1.4204D+00 1.5196D-01 Trust test= 1.36D+00 RLast= 5.07D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05923 0.05923 0.06981 0.06981 Eigenvalues --- 0.09330 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16191 0.18706 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.38558 0.50452 RFO step: Lambda=-5.14707036D-05 EMin= 8.94965472D-03 Quartic linear search produced a step of 0.57829. Iteration 1 RMS(Cart)= 0.00541396 RMS(Int)= 0.00002519 Iteration 2 RMS(Cart)= 0.00001086 RMS(Int)= 0.00002269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89482 0.00011 -0.00070 0.00090 0.00020 1.89502 R2 1.89481 0.00011 -0.00071 0.00092 0.00021 1.89502 R3 1.89482 0.00011 -0.00071 0.00092 0.00021 1.89502 R4 2.29347 -0.00208 0.00088 -0.00657 -0.00569 2.28778 R5 2.29347 -0.00208 0.00086 -0.00656 -0.00570 2.28777 R6 2.29346 -0.00208 0.00086 -0.00656 -0.00570 2.28777 R7 3.15566 0.00293 0.02703 0.00297 0.03000 3.18566 A1 1.88791 0.00011 0.00106 0.00042 0.00148 1.88938 A2 1.88791 0.00011 0.00106 0.00042 0.00148 1.88938 A3 1.93284 -0.00010 -0.00098 -0.00041 -0.00140 1.93145 A4 1.88790 0.00011 0.00105 0.00042 0.00148 1.88938 A5 1.93285 -0.00011 -0.00102 -0.00040 -0.00142 1.93143 A6 1.93285 -0.00011 -0.00102 -0.00040 -0.00142 1.93142 A7 1.98597 0.00012 0.00395 0.00038 0.00428 1.99025 A8 1.98597 0.00012 0.00395 0.00038 0.00428 1.99025 A9 1.82744 -0.00015 -0.00485 -0.00048 -0.00537 1.82207 A10 1.98597 0.00012 0.00395 0.00038 0.00428 1.99025 A11 1.82744 -0.00015 -0.00484 -0.00047 -0.00536 1.82209 A12 1.82744 -0.00015 -0.00484 -0.00047 -0.00536 1.82209 D1 3.14156 0.00000 0.00001 0.00002 0.00003 3.14159 D2 -1.04723 0.00000 0.00001 0.00002 0.00002 -1.04721 D3 1.04716 0.00000 0.00001 0.00002 0.00003 1.04720 D4 -1.04723 0.00000 0.00002 0.00002 0.00004 -1.04720 D5 1.04716 0.00000 0.00002 0.00001 0.00003 1.04720 D6 3.14156 0.00000 0.00002 0.00002 0.00004 -3.14159 D7 1.04716 0.00000 0.00000 0.00002 0.00002 1.04719 D8 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D9 -1.04723 0.00000 0.00001 0.00002 0.00003 -1.04720 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.019080 0.001800 NO RMS Displacement 0.005413 0.001200 NO Predicted change in Energy=-5.828949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.787563 0.856347 -0.000034 2 1 0 -0.787464 -0.551109 -0.812594 3 1 0 -0.787474 -0.551077 0.812579 4 1 0 1.553213 -1.254436 0.000030 5 1 0 1.553141 0.504463 -1.015524 6 1 0 1.553123 0.504513 1.015501 7 7 0 -0.433642 -0.081921 -0.000014 8 5 0 1.252136 -0.081830 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.625173 0.000000 3 H 1.625172 1.625173 0.000000 4 H 3.151926 2.575616 2.575610 0.000000 5 H 2.575643 2.575626 3.151921 2.031029 0.000000 6 H 2.575638 3.151923 2.575625 2.031030 2.031025 7 N 1.002800 1.002803 1.002802 2.307029 2.307036 8 B 2.245117 2.245106 2.245103 1.210641 1.210633 6 7 8 6 H 0.000000 7 N 2.307035 0.000000 8 B 1.210633 1.685778 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.094299 -0.913088 0.216004 2 1 0 -1.094283 0.643617 0.682757 3 1 0 -1.094280 0.269483 -0.898765 4 1 0 1.246363 1.141123 -0.269955 5 1 0 1.246378 -0.336768 1.123212 6 1 0 1.246376 -0.804343 -0.853259 7 7 0 -0.740429 -0.000002 0.000001 8 5 0 0.945349 -0.000002 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 74.1111151 17.2869503 17.2869444 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4723173183 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=2525147. SCF Done: E(RHF) = -82.6249669668 A.U. after 9 cycles Convg = 0.5780D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000089646 -0.000107053 -0.000000091 2 1 0.000090413 0.000055429 0.000095659 3 1 0.000089996 0.000054960 -0.000094965 4 1 -0.000217880 0.000956115 0.000000026 5 1 -0.000217581 -0.000476275 0.000825251 6 1 -0.000217525 -0.000476393 -0.000825204 7 7 -0.000429107 -0.000003286 -0.000000540 8 5 0.000812037 -0.000003496 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956115 RMS 0.000396635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000980261 RMS 0.000325497 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.37D-05 DEPred=-5.83D-05 R= 1.27D+00 SS= 1.41D+00 RLast= 3.39D-02 DXNew= 1.4204D+00 1.0178D-01 Trust test= 1.27D+00 RLast= 3.39D-02 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05937 0.05937 0.07032 0.07032 Eigenvalues --- 0.08231 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16197 0.18112 0.29354 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.51360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.64820202D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19357 -0.19357 Iteration 1 RMS(Cart)= 0.00124649 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.89502 -0.00013 0.00004 -0.00012 -0.00008 1.89493 R2 1.89502 -0.00014 0.00004 -0.00013 -0.00009 1.89493 R3 1.89502 -0.00013 0.00004 -0.00013 -0.00009 1.89493 R4 2.28778 -0.00098 -0.00110 -0.00248 -0.00358 2.28420 R5 2.28777 -0.00098 -0.00110 -0.00247 -0.00357 2.28419 R6 2.28777 -0.00098 -0.00110 -0.00247 -0.00357 2.28419 R7 3.18566 0.00016 0.00581 -0.00261 0.00320 3.18886 A1 1.88938 0.00004 0.00029 0.00000 0.00028 1.88967 A2 1.88938 0.00004 0.00029 0.00000 0.00028 1.88967 A3 1.93145 -0.00004 -0.00027 0.00000 -0.00027 1.93117 A4 1.88938 0.00004 0.00029 0.00000 0.00028 1.88966 A5 1.93143 -0.00004 -0.00028 0.00001 -0.00027 1.93116 A6 1.93142 -0.00004 -0.00028 0.00001 -0.00027 1.93116 A7 1.99025 -0.00003 0.00083 -0.00073 0.00009 1.99034 A8 1.99025 -0.00003 0.00083 -0.00073 0.00009 1.99034 A9 1.82207 0.00004 -0.00104 0.00093 -0.00011 1.82196 A10 1.99025 -0.00003 0.00083 -0.00073 0.00009 1.99034 A11 1.82209 0.00004 -0.00104 0.00092 -0.00012 1.82197 A12 1.82209 0.00004 -0.00104 0.00092 -0.00012 1.82197 D1 3.14159 0.00000 0.00001 0.00000 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D3 1.04720 0.00000 0.00001 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04719 D5 1.04720 0.00000 0.00001 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00001 3.14159 D9 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000980 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.003400 0.001800 NO RMS Displacement 0.001247 0.001200 NO Predicted change in Energy=-5.541886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.788011 0.856402 -0.000037 2 1 0 -0.787916 -0.551136 -0.812636 3 1 0 -0.787927 -0.551100 0.812625 4 1 0 1.553585 -1.252637 0.000028 5 1 0 1.553506 0.503566 -1.013968 6 1 0 1.553489 0.503611 1.013946 7 7 0 -0.434364 -0.081923 -0.000014 8 5 0 1.253109 -0.081833 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.625263 0.000000 3 H 1.625263 1.625261 0.000000 4 H 3.151367 2.575879 2.575878 0.000000 5 H 2.575898 2.575886 3.151360 2.027914 0.000000 6 H 2.575896 3.151360 2.575883 2.027914 2.027914 7 N 1.002756 1.002753 1.002754 2.307057 2.307060 8 B 2.246431 2.246420 2.246419 1.208747 1.208743 6 7 8 6 H 0.000000 7 N 2.307059 0.000000 8 B 1.208743 1.687472 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.094724 -0.937332 -0.043573 2 1 0 -1.094709 0.430934 0.833540 3 1 0 -1.094708 0.506405 -0.789967 4 1 0 1.246761 1.169555 0.054368 5 1 0 1.246766 -0.631860 0.985679 6 1 0 1.246765 -0.537691 -1.040047 7 7 0 -0.741126 -0.000001 0.000000 8 5 0 0.946346 -0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 74.2466028 17.2664322 17.2664280 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4710613290 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=2525147. SCF Done: E(RHF) = -82.6249731419 A.U. after 9 cycles Convg = 0.7994D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060930 -0.000098049 0.000000027 2 1 0.000059617 0.000048025 0.000082915 3 1 0.000059780 0.000048375 -0.000083490 4 1 -0.000056673 0.000129311 0.000000016 5 1 -0.000056430 -0.000063863 0.000110863 6 1 -0.000056379 -0.000063885 -0.000110868 7 7 -0.000082904 0.000001422 0.000000560 8 5 0.000072059 -0.000001337 -0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129311 RMS 0.000067717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000139340 RMS 0.000063241 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -6.18D-06 DEPred=-5.54D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 7.01D-03 DXNew= 1.4204D+00 2.1028D-02 Trust test= 1.11D+00 RLast= 7.01D-03 DXMaxT set to 8.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05940 0.05940 0.07033 0.07033 Eigenvalues --- 0.07787 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16175 0.19242 0.24662 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.50584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.04894160D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19038 -0.22004 0.02965 Iteration 1 RMS(Cart)= 0.00033750 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.89493 -0.00011 -0.00002 -0.00022 -0.00024 1.89469 R2 1.89493 -0.00011 -0.00002 -0.00021 -0.00023 1.89470 R3 1.89493 -0.00011 -0.00002 -0.00021 -0.00023 1.89470 R4 2.28420 -0.00014 -0.00051 -0.00005 -0.00056 2.28364 R5 2.28419 -0.00014 -0.00051 -0.00004 -0.00055 2.28364 R6 2.28419 -0.00014 -0.00051 -0.00004 -0.00055 2.28364 R7 3.18886 -0.00010 -0.00028 -0.00012 -0.00040 3.18846 A1 1.88967 0.00002 0.00001 0.00014 0.00015 1.88981 A2 1.88967 0.00002 0.00001 0.00014 0.00015 1.88981 A3 1.93117 -0.00002 -0.00001 -0.00014 -0.00015 1.93102 A4 1.88966 0.00002 0.00001 0.00014 0.00015 1.88981 A5 1.93116 -0.00002 -0.00001 -0.00013 -0.00014 1.93102 A6 1.93116 -0.00002 -0.00001 -0.00013 -0.00014 1.93102 A7 1.99034 0.00003 -0.00011 0.00026 0.00015 1.99049 A8 1.99034 0.00003 -0.00011 0.00026 0.00015 1.99049 A9 1.82196 -0.00003 0.00014 -0.00032 -0.00018 1.82178 A10 1.99034 0.00003 -0.00011 0.00026 0.00015 1.99049 A11 1.82197 -0.00003 0.00014 -0.00032 -0.00019 1.82178 A12 1.82197 -0.00003 0.00014 -0.00032 -0.00019 1.82178 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000338 0.001200 YES Predicted change in Energy=-1.927644D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0028 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0028 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0028 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.2087 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.2087 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.2087 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6875 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 108.2699 -DE/DX = 0.0 ! ! A2 A(1,7,3) 108.2699 -DE/DX = 0.0 ! ! A3 A(1,7,8) 110.648 -DE/DX = 0.0 ! ! A4 A(2,7,3) 108.2698 -DE/DX = 0.0 ! ! A5 A(2,7,8) 110.6472 -DE/DX = 0.0 ! ! A6 A(3,7,8) 110.6471 -DE/DX = 0.0 ! ! A7 A(4,8,5) 114.038 -DE/DX = 0.0 ! ! A8 A(4,8,6) 114.038 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.3907 -DE/DX = 0.0 ! ! A10 A(5,8,6) 114.0382 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.3911 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.3911 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0001 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0001 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9998 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0001 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9996 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9998 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9997 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.788011 0.856402 -0.000037 2 1 0 -0.787916 -0.551136 -0.812636 3 1 0 -0.787927 -0.551100 0.812625 4 1 0 1.553585 -1.252637 0.000028 5 1 0 1.553506 0.503566 -1.013968 6 1 0 1.553489 0.503611 1.013946 7 7 0 -0.434364 -0.081923 -0.000014 8 5 0 1.253109 -0.081833 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.625263 0.000000 3 H 1.625263 1.625261 0.000000 4 H 3.151367 2.575879 2.575878 0.000000 5 H 2.575898 2.575886 3.151360 2.027914 0.000000 6 H 2.575896 3.151360 2.575883 2.027914 2.027914 7 N 1.002756 1.002753 1.002754 2.307057 2.307060 8 B 2.246431 2.246420 2.246419 1.208747 1.208743 6 7 8 6 H 0.000000 7 N 2.307059 0.000000 8 B 1.208743 1.687472 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.094724 -0.937332 -0.043573 2 1 0 -1.094709 0.430934 0.833540 3 1 0 -1.094708 0.506405 -0.789967 4 1 0 1.246761 1.169555 0.054368 5 1 0 1.246766 -0.631860 0.985679 6 1 0 1.246765 -0.537691 -1.040047 7 7 0 -0.741126 -0.000001 0.000000 8 5 0 0.946346 -0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 74.2466028 17.2664322 17.2664280 ********************************************************************** 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 -- -15.64135 -7.52218 -1.24930 -0.72718 -0.72718 Alpha occ. eigenvalues -- -0.70168 -0.50397 -0.40995 -0.40995 Alpha virt. eigenvalues -- 0.17242 0.26185 0.26185 0.33514 0.36172 Alpha virt. eigenvalues -- 0.36172 0.40237 0.64587 0.64587 0.69271 Alpha virt. eigenvalues -- 0.86299 0.86299 0.88457 1.03915 1.08209 Alpha virt. eigenvalues -- 1.08210 1.13516 1.20504 1.20504 1.25037 Alpha virt. eigenvalues -- 1.43671 1.43671 1.69655 1.82048 1.82048 Alpha virt. eigenvalues -- 1.94122 2.05764 2.05765 2.31710 2.38778 Alpha virt. eigenvalues -- 2.52845 2.52845 2.58999 2.59000 2.60679 Alpha virt. eigenvalues -- 2.75618 2.76372 2.76372 3.01550 3.01551 Alpha virt. eigenvalues -- 3.06137 3.27519 3.27519 3.38989 3.58215 Alpha virt. eigenvalues -- 3.58247 3.58247 3.79638 3.79639 3.99968 Alpha virt. eigenvalues -- 4.53295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372563 -0.018818 -0.018817 0.002585 -0.001743 -0.001743 2 H -0.018818 0.372562 -0.018818 -0.001743 -0.001743 0.002585 3 H -0.018817 -0.018818 0.372562 -0.001743 0.002585 -0.001743 4 H 0.002585 -0.001743 -0.001743 0.813588 -0.024201 -0.024201 5 H -0.001743 -0.001743 0.002585 -0.024201 0.813585 -0.024201 6 H -0.001743 0.002585 -0.001743 -0.024201 -0.024201 0.813585 7 N 0.352093 0.352094 0.352094 -0.029677 -0.029676 -0.029676 8 B -0.012045 -0.012046 -0.012046 0.422468 0.422468 0.422468 7 8 1 H 0.352093 -0.012045 2 H 0.352094 -0.012046 3 H 0.352094 -0.012046 4 H -0.029677 0.422468 5 H -0.029676 0.422468 6 H -0.029676 0.422468 7 N 6.638637 0.108798 8 B 0.108798 3.451797 Mulliken atomic charges: 1 1 H 0.325925 2 H 0.325925 3 H 0.325925 4 H -0.157076 5 H -0.157075 6 H -0.157075 7 N -0.714686 8 B 0.208137 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.263088 8 B -0.263088 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.0924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5416 Y= 0.0000 Z= 0.0000 Tot= 5.5416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3529 YY= -15.8736 ZZ= -15.8736 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3195 YY= 0.1597 ZZ= 0.1597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.6461 YYY= -1.8479 ZZZ= 0.2592 XYY= -8.6734 XXY= -0.0001 XXZ= 0.0000 XZZ= -8.6733 YZZ= 1.8479 YYZ= -0.2592 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.8367 YYYY= -35.0750 ZZZZ= -35.0749 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.5726 YYYZ= 0.0000 ZZZX= -0.0803 ZZZY= 0.0000 XXYY= -24.3239 XXZZ= -24.3240 YYZZ= -11.6916 XXYZ= 0.0000 YYXZ= 0.0803 ZZXY= -0.5726 N-N= 4.047106132902D+01 E-N=-2.729355731522D+02 KE= 8.252899591363D+01 1|1|UNPC-CHWS-265|FOpt|RHF|6-31G(d,p)|B1H6N1|AJG110|20-Feb-2013|0||# o pt hf/6-31g(d,p) geom=connectivity||BH3NH3_optimisation||0,1|H,-0.7880 107842,0.856401907,-0.0000371938|H,-0.7879156915,-0.5511359269,-0.8126 357481|H,-0.7879270024,-0.5511000959,0.8126247602|H,1.5535850156,-1.25 26367039,0.0000279452|H,1.5535059156,0.5035662349,-1.0139676628|H,1.55 3488563,0.5036112471,1.0139460918|N,-0.4343636013,-0.0819228367,-0.000 0138151|B,1.2531086653,-0.0818325055,-0.0000003774||Version=EM64W-G09R evC.01|State=1-A|HF=-82.6249731|RMSD=7.994e-009|RMSF=6.772e-005|Dipole =-2.180245,-0.0001155,-0.0000169|Quadrupole=-0.2375286,0.1187626,0.118 766,-0.0000205,-0.0000024,-0.000001|PG=C01 [X(B1H6N1)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 17:42:33 2013.