Entering Link 1 = C:\G09W\l1.exe PID= 3700. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 24-Feb-2013 ****************************************** %chk=F:\3rd_Year_Comp_Labs\NH3BH3\Optimisation3-21G_RSG.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------- NH3BH3 Optimisation ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.08742 -0.47815 0. H -1.08764 -2.04542 -0.90492 H -1.0877 -2.04546 0.90486 H 1.20344 -2.56776 0.00006 H 1.20296 -1.00053 -0.90498 H 1.20298 -1.00045 0.90492 N -0.69231 -1.52308 0. B 0.80794 -1.52308 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) 1.5003 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-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.087422 -0.478146 0.000000 2 1 0 -1.087644 -2.045419 -0.904922 3 1 0 -1.087703 -2.045464 0.904863 4 1 0 1.203442 -2.567756 0.000060 5 1 0 1.202964 -1.000535 -0.904978 6 1 0 1.202982 -1.000453 0.904921 7 7 0 -0.692308 -1.523077 0.000000 8 5 0 0.807942 -1.523077 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 2 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= 402 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= 402 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1836748756 A.U. after 11 cycles Convg = 0.6551D-08 -V/T = 2.0093 ********************************************************************** 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 -- -14.43760 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25520 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78212 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454176 -0.021390 -0.021390 0.005355 -0.003239 -0.003240 2 H -0.021390 0.454233 -0.021390 -0.003235 -0.003239 0.005361 3 H -0.021390 -0.021390 0.454233 -0.003236 0.005361 -0.003237 4 H 0.005355 -0.003235 -0.003236 0.747931 -0.017992 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017992 0.748122 -0.017985 6 H -0.003240 0.005361 -0.003237 -0.017991 -0.017985 0.748114 7 N 0.321700 0.321661 0.321659 -0.028894 -0.028929 -0.028925 8 B -0.033114 -0.033113 -0.033109 0.422671 0.422612 0.422612 7 8 1 H 0.321700 -0.033114 2 H 0.321661 -0.033113 3 H 0.321659 -0.033109 4 H -0.028894 0.422671 5 H -0.028929 0.422612 6 H -0.028925 0.422612 7 N 6.402957 0.250717 8 B 0.250717 3.638116 Mulliken atomic charges: 1 1 H 0.301142 2 H 0.301112 3 H 0.301110 4 H -0.104609 5 H -0.104710 6 H -0.104709 7 N -0.531945 8 B -0.057390 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371418 8 B -0.371418 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.4364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1928 YY= -14.9505 ZZ= -14.9501 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8283 YY= 0.4139 ZZ= 0.4144 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6014 YYY= -0.4284 ZZZ= 1.8975 XYY= -7.5298 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4284 YYZ= -1.8984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5973 YYYY= -31.3567 ZZZZ= -31.3519 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2660 YYYZ= 0.0000 ZZZX= -1.1811 ZZZY= 0.0003 XXYY= -20.6864 XXZZ= -20.6863 YYZZ= -10.4517 XXYZ= 0.0001 YYXZ= 1.1793 ZZXY= -0.2662 N-N= 4.172741925952D+01 E-N=-2.756667790369D+02 KE= 8.241615084041D+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 0.015263168 -0.058058301 -0.000007351 2 1 0.015277569 0.029018253 0.050276130 3 1 0.015274616 0.029018830 -0.050271434 4 1 0.011236977 -0.052360319 0.000004891 5 1 0.011215649 0.026141742 -0.045274008 6 1 0.011202653 0.026148108 0.045271391 7 7 -0.096508317 0.000001979 -0.000003393 8 5 0.017037686 0.000089709 0.000003775 ------------------------------------------------------------------- Cartesian Forces: Max 0.096508317 RMS 0.034760588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059703792 RMS 0.028230653 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=-6.01003864D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059289 RMS(Int)= 0.00109892 Iteration 2 RMS(Cart)= 0.00154965 RMS(Int)= 0.00020257 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05970 0.00000 -0.11673 -0.11673 1.99435 R2 2.11110 -0.05970 0.00000 -0.11673 -0.11673 1.99437 R3 2.11109 -0.05969 0.00000 -0.11671 -0.11671 1.99438 R4 2.11090 0.05295 0.00000 0.10349 0.10349 2.21439 R5 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R6 2.11115 0.05286 0.00000 0.10337 0.10337 2.21452 R7 2.83506 0.05069 0.00000 0.09784 0.09784 2.93290 A1 1.88829 -0.00660 0.00000 -0.02219 -0.02240 1.86589 A2 1.88831 -0.00660 0.00000 -0.02218 -0.02239 1.86592 A3 1.93230 0.00632 0.00000 0.02125 0.02102 1.95333 A4 1.88832 -0.00660 0.00000 -0.02220 -0.02241 1.86592 A5 1.93251 0.00631 0.00000 0.02123 0.02101 1.95352 A6 1.93257 0.00631 0.00000 0.02123 0.02101 1.95358 A7 1.88840 0.00845 0.00000 0.02842 0.02803 1.91643 A8 1.88837 0.00846 0.00000 0.02844 0.02805 1.91643 A9 1.93271 -0.00812 0.00000 -0.02731 -0.02769 1.90501 A10 1.88842 0.00843 0.00000 0.02838 0.02800 1.91642 A11 1.93220 -0.00806 0.00000 -0.02711 -0.02749 1.90471 A12 1.93222 -0.00807 0.00000 -0.02716 -0.02754 1.90469 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04715 0.00000 0.00000 -0.00002 -0.00002 -1.04717 D3 1.04706 0.00001 0.00000 0.00004 0.00004 1.04709 D4 -1.04735 0.00000 0.00000 0.00000 0.00001 -1.04735 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 -0.00001 -0.00001 1.04716 D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D9 -1.04731 0.00000 0.00000 0.00002 0.00002 -1.04729 Item Value Threshold Converged? Maximum Force 0.059704 0.000450 NO RMS Force 0.028231 0.000300 NO Maximum Displacement 0.124440 0.001800 NO RMS Displacement 0.060113 0.001200 NO Predicted change in Energy=-3.072840D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.108473 -0.543997 -0.000004 2 1 0 -1.108633 -2.012516 -0.847895 3 1 0 -1.108682 -2.012564 0.847853 4 1 0 1.221929 -2.629986 0.000056 5 1 0 1.221569 -0.969425 -0.958819 6 1 0 1.221546 -0.969336 0.958756 7 7 0 -0.714511 -1.523073 0.000002 8 5 0 0.837511 -1.523030 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695721 0.000000 3 H 1.695745 1.695748 0.000000 4 H 3.127639 2.555740 2.555722 0.000000 5 H 2.555271 2.555422 3.127662 1.917526 0.000000 6 H 2.555215 3.127610 2.555501 1.917515 1.917575 7 N 1.055365 1.055375 1.055378 2.230483 2.230307 8 B 2.178385 2.178529 2.178572 1.171805 1.171880 6 7 8 6 H 0.000000 7 N 2.230280 0.000000 8 B 1.171871 1.552022 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 -1.082066 0.187810 0.960883 2 1 0 -1.082269 0.738264 -0.643009 3 1 0 -1.082326 -0.926004 -0.317776 4 1 0 1.248269 -0.212410 -1.086430 5 1 0 1.247967 1.047189 0.359362 6 1 0 1.247935 -0.834759 0.727280 7 7 0 -0.688135 -0.000007 -0.000023 8 5 0 0.863887 -0.000008 -0.000030 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5290475 19.1468055 19.1466672 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 2 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 41.3771112354 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= 402 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= 402 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2156707159 A.U. after 10 cycles Convg = 0.6031D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.008843517 -0.024578481 -0.000004952 2 1 0.008843267 0.012290610 0.021286589 3 1 0.008839311 0.012302202 -0.021285667 4 1 0.000934722 -0.020454200 0.000008434 5 1 0.000950097 0.010203661 -0.017686554 6 1 0.000951061 0.010213004 0.017684333 7 7 -0.054455120 -0.000019152 0.000001322 8 5 0.025093145 0.000042356 -0.000003503 ------------------------------------------------------------------- Cartesian Forces: Max 0.054455120 RMS 0.016952509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027929024 RMS 0.012297730 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= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05715 0.06207 0.06209 Eigenvalues --- 0.15282 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28460 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31992 0.34155 RFO step: Lambda=-1.86581000D-03 EMin= 8.94965560D-03 Quartic linear search produced a step of 0.70704. Iteration 1 RMS(Cart)= 0.04352230 RMS(Int)= 0.00174695 Iteration 2 RMS(Cart)= 0.00177184 RMS(Int)= 0.00085013 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00085012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99435 -0.02611 -0.08253 -0.00710 -0.08963 1.90472 R2 1.99437 -0.02610 -0.08253 -0.00709 -0.08963 1.90474 R3 1.99438 -0.02611 -0.08252 -0.00712 -0.08964 1.90474 R4 2.21439 0.01963 0.07317 -0.01248 0.06070 2.27509 R5 2.21453 0.01960 0.07309 -0.01243 0.06067 2.27520 R6 2.21452 0.01961 0.07308 -0.01240 0.06068 2.27520 R7 2.93290 0.02793 0.06917 0.03623 0.10540 3.03830 A1 1.86589 -0.00097 -0.01584 0.02010 0.00412 1.87001 A2 1.86592 -0.00097 -0.01583 0.02005 0.00408 1.87000 A3 1.95333 0.00089 0.01486 -0.01857 -0.00386 1.94947 A4 1.86592 -0.00097 -0.01584 0.02017 0.00419 1.87010 A5 1.95352 0.00089 0.01485 -0.01853 -0.00383 1.94969 A6 1.95358 0.00090 0.01485 -0.01844 -0.00375 1.94983 A7 1.91643 0.00643 0.01982 0.03071 0.04857 1.96500 A8 1.91643 0.00643 0.01984 0.03065 0.04852 1.96495 A9 1.90501 -0.00654 -0.01958 -0.03126 -0.05254 1.85248 A10 1.91642 0.00642 0.01980 0.03066 0.04851 1.96494 A11 1.90471 -0.00649 -0.01944 -0.03101 -0.05214 1.85257 A12 1.90469 -0.00649 -0.01947 -0.03091 -0.05207 1.85262 D1 3.14154 0.00000 0.00001 -0.00001 0.00000 3.14154 D2 -1.04717 0.00000 -0.00001 -0.00006 -0.00007 -1.04724 D3 1.04709 0.00000 0.00003 0.00005 0.00007 1.04717 D4 -1.04735 0.00000 0.00000 -0.00006 -0.00006 -1.04741 D5 1.04713 -0.00001 -0.00001 -0.00012 -0.00012 1.04700 D6 3.14139 0.00000 0.00002 0.00000 0.00001 3.14141 D7 1.04716 0.00000 0.00000 0.00005 0.00005 1.04721 D8 -3.14155 0.00000 -0.00002 0.00000 -0.00002 -3.14157 D9 -1.04729 0.00001 0.00001 0.00011 0.00012 -1.04716 Item Value Threshold Converged? Maximum Force 0.027929 0.000450 NO RMS Force 0.012298 0.000300 NO Maximum Displacement 0.093331 0.001800 NO RMS Displacement 0.043657 0.001200 NO Predicted change in Energy=-8.221533D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.104574 -0.586630 0.000001 2 1 0 -1.104635 -1.991267 -0.811054 3 1 0 -1.104755 -1.991299 0.810991 4 1 0 1.210735 -2.679375 0.000069 5 1 0 1.210657 -0.944693 -1.001592 6 1 0 1.210724 -0.944613 1.001522 7 7 0 -0.731848 -1.523116 0.000008 8 5 0 0.875951 -1.522934 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621979 0.000000 3 H 1.621974 1.622045 0.000000 4 H 3.120935 2.548009 2.548046 0.000000 5 H 2.547880 2.547980 3.121214 2.003109 0.000000 6 H 2.547902 3.121187 2.548196 2.003074 2.003114 7 N 1.007933 1.007948 1.007943 2.260656 2.260775 8 B 2.190694 2.190859 2.190952 1.203925 1.203984 6 7 8 6 H 0.000000 7 N 2.260815 0.000000 8 B 1.203983 1.607799 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 -1.080844 0.151461 0.924196 2 1 0 -1.081080 0.724671 -0.593119 3 1 0 -1.081202 -0.876026 -0.330822 4 1 0 1.234203 -0.187108 -1.141273 5 1 0 1.234343 1.081912 0.408576 6 1 0 1.234409 -0.894819 0.732614 7 7 0 -0.708235 -0.000009 -0.000006 8 5 0 0.899564 -0.000005 -0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4829510 18.4353397 18.4351903 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 2 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 41.2023571785 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= 402 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= 402 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2234695399 A.U. after 10 cycles Convg = 0.9717D-08 -V/T = 2.0090 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 -0.002660533 0.009930921 -0.000003699 2 1 -0.002656011 -0.004958944 -0.008586605 3 1 -0.002657922 -0.004959484 0.008586761 4 1 -0.000296146 -0.003496306 0.000002808 5 1 -0.000293088 0.001729583 -0.003012684 6 1 -0.000305213 0.001735607 0.003008764 7 7 -0.005438776 0.000012258 0.000005946 8 5 0.014307688 0.000006365 -0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.014307688 RMS 0.004947156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013413239 RMS 0.004412433 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= -7.80D-03 DEPred=-8.22D-03 R= 9.49D-01 SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4465D-01 Trust test= 9.49D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05754 0.06735 0.06735 Eigenvalues --- 0.13995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25170 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32662 0.45652 RFO step: Lambda=-1.64315816D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01474. Iteration 1 RMS(Cart)= 0.01458462 RMS(Int)= 0.00014443 Iteration 2 RMS(Cart)= 0.00018158 RMS(Int)= 0.00005347 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90472 0.01021 0.00132 0.01904 0.02036 1.92508 R2 1.90474 0.01020 0.00132 0.01900 0.02033 1.92507 R3 1.90474 0.01020 0.00132 0.01901 0.02033 1.92507 R4 2.27509 0.00327 -0.00089 0.01928 0.01839 2.29347 R5 2.27520 0.00326 -0.00089 0.01923 0.01834 2.29354 R6 2.27520 0.00325 -0.00089 0.01922 0.01832 2.29352 R7 3.03830 0.01341 -0.00155 0.05238 0.05083 3.08913 A1 1.87001 0.00114 -0.00006 0.00594 0.00587 1.87587 A2 1.87000 0.00114 -0.00006 0.00596 0.00588 1.87589 A3 1.94947 -0.00105 0.00006 -0.00542 -0.00538 1.94409 A4 1.87010 0.00114 -0.00006 0.00589 0.00581 1.87591 A5 1.94969 -0.00106 0.00006 -0.00553 -0.00549 1.94421 A6 1.94983 -0.00106 0.00006 -0.00553 -0.00549 1.94434 A7 1.96500 0.00141 -0.00072 0.01322 0.01238 1.97738 A8 1.96495 0.00141 -0.00072 0.01325 0.01240 1.97735 A9 1.85248 -0.00162 0.00077 -0.01524 -0.01457 1.83790 A10 1.96494 0.00142 -0.00072 0.01325 0.01241 1.97734 A11 1.85257 -0.00162 0.00077 -0.01520 -0.01454 1.83803 A12 1.85262 -0.00164 0.00077 -0.01532 -0.01466 1.83796 D1 3.14154 0.00000 0.00000 -0.00005 -0.00004 3.14150 D2 -1.04724 0.00000 0.00000 -0.00003 -0.00003 -1.04726 D3 1.04717 0.00000 0.00000 -0.00003 -0.00003 1.04714 D4 -1.04741 0.00000 0.00000 0.00000 0.00000 -1.04741 D5 1.04700 0.00000 0.00000 0.00001 0.00002 1.04702 D6 3.14141 0.00000 0.00000 0.00002 0.00002 3.14142 D7 1.04721 0.00000 0.00000 -0.00011 -0.00011 1.04710 D8 -3.14157 0.00000 0.00000 -0.00009 -0.00009 3.14153 D9 -1.04716 0.00000 0.00000 -0.00009 -0.00009 -1.04726 Item Value Threshold Converged? Maximum Force 0.013413 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.034739 0.001800 NO RMS Displacement 0.014524 0.001200 NO Predicted change in Energy=-8.264566D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.111957 -0.574568 0.000031 2 1 0 -1.111950 -1.997272 -0.821461 3 1 0 -1.112045 -1.997351 0.821402 4 1 0 1.214777 -2.693519 0.000078 5 1 0 1.214752 -0.937660 -1.013836 6 1 0 1.214707 -0.937541 1.013733 7 7 0 -0.740363 -1.523084 0.000016 8 5 0 0.894334 -1.522932 -0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642844 0.000000 3 H 1.642852 1.642864 0.000000 4 H 3.147005 2.563854 2.563849 0.000000 5 H 2.563851 2.563851 3.147225 2.027576 0.000000 6 H 2.563729 3.147110 2.563974 2.027549 2.027569 7 N 1.018708 1.018703 1.018701 2.278703 2.278835 8 B 2.219143 2.219221 2.219316 1.213655 1.213687 6 7 8 6 H 0.000000 7 N 2.278767 0.000000 8 B 1.213678 1.634696 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 -1.089495 0.444692 0.837854 2 1 0 -1.089614 0.503321 -0.803944 3 1 0 -1.089746 -0.947848 -0.033807 4 1 0 1.237024 -0.548912 -1.033965 5 1 0 1.237201 1.169852 0.041634 6 1 0 1.237109 -0.621032 0.992301 7 7 0 -0.717997 -0.000002 -0.000002 8 5 0 0.916700 -0.000011 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6352793 17.9777410 17.9776819 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 2 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 40.7244747166 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= 402 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= 402 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244528624 A.U. after 11 cycles Convg = 0.7945D-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 1 0.000241049 0.000468229 -0.000005773 2 1 0.000240081 -0.000239729 -0.000408355 3 1 0.000260948 -0.000239305 0.000409275 4 1 -0.000715759 0.001121130 0.000001908 5 1 -0.000733055 -0.000564387 0.000984231 6 1 -0.000722429 -0.000565309 -0.000974212 7 7 -0.007348650 0.000020598 0.000003817 8 5 0.008777816 -0.000001228 -0.000010891 ------------------------------------------------------------------- Cartesian Forces: Max 0.008777816 RMS 0.002391738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006606571 RMS 0.001352955 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 1 2 3 4 DE= -9.83D-04 DEPred=-8.26D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 7.83D-02 DXNew= 1.2523D+00 2.3481D-01 Trust test= 1.19D+00 RLast= 7.83D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05807 0.05809 0.06878 0.06879 Eigenvalues --- 0.11243 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21350 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37486 0.45650 RFO step: Lambda=-2.02096979D-04 EMin= 8.94966151D-03 Quartic linear search produced a step of 0.27502. Iteration 1 RMS(Cart)= 0.00675795 RMS(Int)= 0.00005856 Iteration 2 RMS(Cart)= 0.00004416 RMS(Int)= 0.00004446 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92508 0.00035 0.00560 -0.00541 0.00019 1.92527 R2 1.92507 0.00035 0.00559 -0.00538 0.00021 1.92528 R3 1.92507 0.00034 0.00559 -0.00542 0.00017 1.92524 R4 2.29347 -0.00127 0.00506 -0.00390 0.00115 2.29463 R5 2.29354 -0.00129 0.00504 -0.00398 0.00106 2.29460 R6 2.29352 -0.00128 0.00504 -0.00393 0.00111 2.29463 R7 3.08913 0.00661 0.01398 0.02575 0.03973 3.12886 A1 1.87587 0.00038 0.00161 0.00234 0.00394 1.87981 A2 1.87589 0.00039 0.00162 0.00244 0.00404 1.87993 A3 1.94409 -0.00035 -0.00148 -0.00212 -0.00361 1.94048 A4 1.87591 0.00039 0.00160 0.00236 0.00395 1.87986 A5 1.94421 -0.00036 -0.00151 -0.00218 -0.00370 1.94050 A6 1.94434 -0.00038 -0.00151 -0.00238 -0.00390 1.94044 A7 1.97738 0.00045 0.00341 0.00414 0.00744 1.98483 A8 1.97735 0.00045 0.00341 0.00404 0.00735 1.98470 A9 1.83790 -0.00053 -0.00401 -0.00483 -0.00893 1.82898 A10 1.97734 0.00045 0.00341 0.00409 0.00740 1.98474 A11 1.83803 -0.00055 -0.00400 -0.00499 -0.00907 1.82896 A12 1.83796 -0.00055 -0.00403 -0.00494 -0.00905 1.82891 D1 3.14150 0.00000 -0.00001 0.00013 0.00011 -3.14157 D2 -1.04726 0.00000 -0.00001 0.00019 0.00018 -1.04708 D3 1.04714 0.00000 -0.00001 0.00015 0.00015 1.04729 D4 -1.04741 0.00000 0.00000 0.00018 0.00018 -1.04723 D5 1.04702 0.00001 0.00000 0.00024 0.00025 1.04727 D6 3.14142 0.00000 0.00000 0.00021 0.00021 -3.14155 D7 1.04710 0.00000 -0.00003 0.00008 0.00005 1.04715 D8 3.14153 0.00000 -0.00003 0.00015 0.00012 -3.14154 D9 -1.04726 0.00000 -0.00003 0.00011 0.00008 -1.04717 Item Value Threshold Converged? Maximum Force 0.006607 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.024762 0.001800 NO RMS Displacement 0.006738 0.001200 NO Predicted change in Energy=-1.415943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.116443 -0.573067 -0.000083 2 1 0 -1.116413 -1.998061 -0.822692 3 1 0 -1.116332 -1.998018 0.822707 4 1 0 1.217517 -2.696963 0.000047 5 1 0 1.217408 -0.935903 -1.016728 6 1 0 1.217365 -0.935928 1.016728 7 7 0 -0.748285 -1.523030 -0.000009 8 5 0 0.907437 -1.522956 -0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645385 0.000000 3 H 1.645439 1.645399 0.000000 4 H 3.155678 2.571496 2.571409 0.000000 5 H 2.571396 2.571488 3.155623 2.033510 0.000000 6 H 2.571427 3.155648 2.571347 2.033442 2.033456 7 N 1.018808 1.018813 1.018791 2.289650 2.289625 8 B 2.235706 2.235727 2.235668 1.214265 1.214248 6 7 8 6 H 0.000000 7 N 2.289590 0.000000 8 B 1.214267 1.655722 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 -1.094308 0.763716 0.564971 2 1 0 -1.094344 0.107443 -0.943869 3 1 0 -1.094252 -0.871166 0.378879 4 1 0 1.239561 -0.943815 -0.698238 5 1 0 1.239521 1.076640 -0.468180 6 1 0 1.239492 -0.132830 1.166484 7 7 0 -0.726190 -0.000006 0.000004 8 5 0 0.929532 0.000011 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2868225 17.6690592 17.6688880 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 2 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 40.5181085468 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= 402 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= 402 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246396252 A.U. after 11 cycles Convg = 0.9454D-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 1 0.000193040 0.000005452 0.000002223 2 1 0.000210098 -0.000003435 -0.000002961 3 1 0.000189867 0.000001655 0.000014734 4 1 -0.000472385 0.001721699 -0.000002895 5 1 -0.000467211 -0.000863322 0.001485673 6 1 -0.000480701 -0.000863805 -0.001491685 7 7 -0.002813465 -0.000012752 -0.000016555 8 5 0.003640758 0.000014508 0.000011466 ------------------------------------------------------------------- Cartesian Forces: Max 0.003640758 RMS 0.001133759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002220461 RMS 0.000724300 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 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.42D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 4.56D-02 DXNew= 1.2523D+00 1.3683D-01 Trust test= 1.32D+00 RLast= 4.56D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05846 0.05846 0.06966 0.06966 Eigenvalues --- 0.09153 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16235 0.19500 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35062 0.47002 RFO step: Lambda=-3.51335402D-05 EMin= 8.94958641D-03 Quartic linear search produced a step of 0.48687. Iteration 1 RMS(Cart)= 0.00367661 RMS(Int)= 0.00001793 Iteration 2 RMS(Cart)= 0.00000528 RMS(Int)= 0.00001716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92527 -0.00006 0.00009 -0.00003 0.00006 1.92533 R2 1.92528 -0.00007 0.00010 -0.00009 0.00001 1.92529 R3 1.92524 -0.00006 0.00008 0.00000 0.00008 1.92532 R4 2.29463 -0.00178 0.00056 -0.00548 -0.00492 2.28971 R5 2.29460 -0.00178 0.00052 -0.00544 -0.00493 2.28967 R6 2.29463 -0.00179 0.00054 -0.00551 -0.00497 2.28966 R7 3.12886 0.00222 0.01934 0.00229 0.02163 3.15049 A1 1.87981 0.00018 0.00192 0.00059 0.00250 1.88231 A2 1.87993 0.00017 0.00197 0.00042 0.00238 1.88231 A3 1.94048 -0.00017 -0.00176 -0.00052 -0.00228 1.93820 A4 1.87986 0.00018 0.00192 0.00060 0.00251 1.88237 A5 1.94050 -0.00018 -0.00180 -0.00058 -0.00239 1.93811 A6 1.94044 -0.00016 -0.00190 -0.00041 -0.00231 1.93813 A7 1.98483 0.00001 0.00362 -0.00080 0.00278 1.98760 A8 1.98470 0.00002 0.00358 -0.00067 0.00287 1.98757 A9 1.82898 -0.00003 -0.00435 0.00080 -0.00358 1.82539 A10 1.98474 0.00002 0.00360 -0.00064 0.00292 1.98767 A11 1.82896 -0.00002 -0.00442 0.00096 -0.00349 1.82548 A12 1.82891 -0.00003 -0.00441 0.00085 -0.00359 1.82532 D1 -3.14157 0.00000 0.00006 0.00020 0.00025 -3.14132 D2 -1.04708 0.00000 0.00009 0.00009 0.00018 -1.04690 D3 1.04729 0.00000 0.00007 0.00020 0.00027 1.04756 D4 -1.04723 0.00000 0.00009 0.00020 0.00029 -1.04694 D5 1.04727 0.00000 0.00012 0.00009 0.00021 1.04748 D6 -3.14155 0.00000 0.00010 0.00020 0.00030 -3.14125 D7 1.04715 0.00000 0.00003 0.00029 0.00032 1.04747 D8 -3.14154 0.00000 0.00006 0.00018 0.00024 -3.14129 D9 -1.04717 0.00000 0.00004 0.00029 0.00033 -1.04684 Item Value Threshold Converged? Maximum Force 0.002220 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012678 0.001800 NO RMS Displacement 0.003676 0.001200 NO Predicted change in Energy=-3.564190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.119036 -0.572200 -0.000199 2 1 0 -1.118881 -1.998634 -0.823374 3 1 0 -1.118878 -1.998302 0.823575 4 1 0 1.219375 -2.695520 -0.000112 5 1 0 1.219350 -0.936548 -1.015457 6 1 0 1.219202 -0.936766 1.015550 7 7 0 -0.753022 -1.523024 -0.000005 8 5 0 0.914146 -1.522932 -0.000035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646916 0.000000 3 H 1.646928 1.646949 0.000000 4 H 3.158584 2.575044 2.575266 0.000000 5 H 2.575179 2.575315 3.158587 2.030987 0.000000 6 H 2.575269 3.158455 2.574942 2.030957 2.031007 7 N 1.018839 1.018819 1.018835 2.294580 2.294635 8 B 2.244487 2.244410 2.244436 1.211662 1.211642 6 7 8 6 H 0.000000 7 N 2.294498 0.000000 8 B 1.211637 1.667168 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 -1.096814 0.254182 0.916230 2 1 0 -1.096698 0.666433 -0.678255 3 1 0 -1.096734 -0.920588 -0.238018 4 1 0 1.241510 -0.313142 -1.129995 5 1 0 1.241582 1.135151 0.293856 6 1 0 1.241384 -0.822120 0.836150 7 7 0 -0.730839 0.000008 -0.000008 8 5 0 0.936329 0.000005 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3413570 17.5082743 17.5081633 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 2 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 40.4286204994 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=2651154. SCF Done: E(RB3LYP) = -83.2246859754 A.U. after 9 cycles Convg = 0.5410D-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 1 0.000132613 -0.000256060 0.000007583 2 1 0.000126820 0.000119602 0.000213491 3 1 0.000129177 0.000126990 -0.000220482 4 1 -0.000165279 0.000789204 -0.000005698 5 1 -0.000167870 -0.000392720 0.000676136 6 1 -0.000160711 -0.000387521 -0.000680091 7 7 -0.000433106 0.000009350 -0.000004683 8 5 0.000538357 -0.000008845 0.000013743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000789204 RMS 0.000332081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000805326 RMS 0.000279202 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= -4.64D-05 DEPred=-3.56D-05 R= 1.30D+00 SS= 1.41D+00 RLast= 2.53D-02 DXNew= 1.2523D+00 7.5809D-02 Trust test= 1.30D+00 RLast= 2.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05869 0.05869 0.07000 0.07001 Eigenvalues --- 0.08413 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16111 0.18793 0.27884 0.31852 0.31856 Eigenvalues --- 0.31856 0.31862 0.47978 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.03948436D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18801 -0.18801 Iteration 1 RMS(Cart)= 0.00102116 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92533 -0.00029 0.00001 -0.00044 -0.00043 1.92489 R2 1.92529 -0.00027 0.00000 -0.00039 -0.00039 1.92490 R3 1.92532 -0.00028 0.00002 -0.00044 -0.00042 1.92490 R4 2.28971 -0.00081 -0.00092 -0.00206 -0.00299 2.28672 R5 2.28967 -0.00080 -0.00093 -0.00204 -0.00297 2.28670 R6 2.28966 -0.00080 -0.00093 -0.00203 -0.00297 2.28670 R7 3.15049 0.00004 0.00407 -0.00243 0.00163 3.15212 A1 1.88231 0.00003 0.00047 -0.00010 0.00037 1.88269 A2 1.88231 0.00003 0.00045 -0.00016 0.00029 1.88260 A3 1.93820 -0.00003 -0.00043 0.00012 -0.00031 1.93789 A4 1.88237 0.00003 0.00047 -0.00016 0.00031 1.88268 A5 1.93811 -0.00003 -0.00045 0.00015 -0.00030 1.93781 A6 1.93813 -0.00003 -0.00043 0.00012 -0.00031 1.93782 A7 1.98760 -0.00004 0.00052 -0.00073 -0.00021 1.98739 A8 1.98757 -0.00004 0.00054 -0.00066 -0.00012 1.98744 A9 1.82539 0.00005 -0.00067 0.00090 0.00023 1.82562 A10 1.98767 -0.00004 0.00055 -0.00073 -0.00018 1.98749 A11 1.82548 0.00005 -0.00066 0.00080 0.00014 1.82562 A12 1.82532 0.00006 -0.00067 0.00094 0.00027 1.82559 D1 -3.14132 0.00000 0.00005 -0.00009 -0.00004 -3.14136 D2 -1.04690 0.00000 0.00003 -0.00014 -0.00011 -1.04701 D3 1.04756 0.00000 0.00005 -0.00018 -0.00012 1.04743 D4 -1.04694 0.00000 0.00005 -0.00003 0.00003 -1.04692 D5 1.04748 0.00000 0.00004 -0.00008 -0.00004 1.04744 D6 -3.14125 0.00000 0.00006 -0.00012 -0.00006 -3.14131 D7 1.04747 0.00000 0.00006 -0.00005 0.00001 1.04748 D8 -3.14129 0.00000 0.00005 -0.00011 -0.00006 -3.14136 D9 -1.04684 0.00000 0.00006 -0.00014 -0.00008 -1.04691 Item Value Threshold Converged? Maximum Force 0.000805 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.003006 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-3.840837D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.119167 -0.572293 -0.000155 2 1 0 -1.119019 -1.998582 -0.823326 3 1 0 -1.119043 -1.998266 0.823460 4 1 0 1.219582 -2.693929 -0.000106 5 1 0 1.219502 -0.937378 -1.014083 6 1 0 1.219444 -0.937518 1.014174 7 7 0 -0.753538 -1.523020 -0.000018 8 5 0 0.914494 -1.522939 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646789 0.000000 3 H 1.646736 1.646786 0.000000 4 H 3.157703 2.574928 2.575146 0.000000 5 H 2.575017 2.575116 3.157663 2.028206 0.000000 6 H 2.575141 3.157637 2.574894 2.028236 2.028257 7 N 1.018610 1.018613 1.018611 2.294391 2.294382 8 B 2.244884 2.244833 2.244838 1.210081 1.210071 6 7 8 6 H 0.000000 7 N 2.294353 0.000000 8 B 1.210068 1.668032 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 -1.096853 -0.393241 0.865601 2 1 0 -1.096761 0.946299 -0.092284 3 1 0 -1.096783 -0.553046 -0.773363 4 1 0 1.241814 0.484591 -1.066014 5 1 0 1.241802 0.680921 0.952668 6 1 0 1.241745 -1.165521 0.113338 7 7 0 -0.731260 0.000008 0.000001 8 5 0 0.936772 -0.000012 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670172 17.4995500 17.4994125 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 2 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 40.4348683547 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=2651154. SCF Done: E(RB3LYP) = -83.2246891828 A.U. after 9 cycles Convg = 0.5799D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000062150 -0.000107586 0.000001149 2 1 0.000064151 0.000055531 0.000095195 3 1 0.000052464 0.000043168 -0.000096258 4 1 -0.000051393 0.000128706 -0.000000921 5 1 -0.000045659 -0.000057378 0.000107583 6 1 -0.000053169 -0.000057515 -0.000111587 7 7 -0.000085172 0.000006219 -0.000007694 8 5 0.000056627 -0.000011145 0.000012533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128706 RMS 0.000068058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000137124 RMS 0.000063126 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= -3.21D-06 DEPred=-3.84D-06 R= 8.35D-01 SS= 1.41D+00 RLast= 5.53D-03 DXNew= 1.2523D+00 1.6596D-02 Trust test= 8.35D-01 RLast= 5.53D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05873 0.06995 0.06999 Eigenvalues --- 0.07981 0.15989 0.16000 0.16000 0.16001 Eigenvalues --- 0.16084 0.20056 0.23393 0.31853 0.31856 Eigenvalues --- 0.31861 0.31863 0.45619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.07612851D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24497 -0.27655 0.03159 Iteration 1 RMS(Cart)= 0.00033572 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92489 -0.00012 -0.00011 -0.00018 -0.00029 1.92460 R2 1.92490 -0.00013 -0.00010 -0.00022 -0.00031 1.92459 R3 1.92490 -0.00012 -0.00011 -0.00016 -0.00027 1.92463 R4 2.28672 -0.00014 -0.00058 -0.00002 -0.00060 2.28612 R5 2.28670 -0.00013 -0.00057 0.00001 -0.00056 2.28614 R6 2.28670 -0.00014 -0.00057 -0.00003 -0.00060 2.28610 R7 3.15212 -0.00009 -0.00028 -0.00007 -0.00035 3.15177 A1 1.88269 0.00002 0.00001 0.00015 0.00016 1.88285 A2 1.88260 0.00002 0.00000 0.00017 0.00017 1.88277 A3 1.93789 -0.00002 0.00000 -0.00014 -0.00015 1.93774 A4 1.88268 0.00001 0.00000 0.00009 0.00009 1.88277 A5 1.93781 -0.00002 0.00000 -0.00016 -0.00015 1.93766 A6 1.93782 -0.00001 0.00000 -0.00009 -0.00009 1.93773 A7 1.98739 0.00002 -0.00014 0.00024 0.00010 1.98750 A8 1.98744 0.00002 -0.00012 0.00029 0.00017 1.98762 A9 1.82562 -0.00002 0.00017 -0.00030 -0.00013 1.82549 A10 1.98749 0.00002 -0.00014 0.00019 0.00006 1.98754 A11 1.82562 -0.00002 0.00015 -0.00029 -0.00014 1.82547 A12 1.82559 -0.00002 0.00018 -0.00031 -0.00013 1.82545 D1 -3.14136 0.00000 -0.00002 -0.00016 -0.00018 -3.14154 D2 -1.04701 0.00000 -0.00003 -0.00015 -0.00019 -1.04719 D3 1.04743 0.00000 -0.00004 -0.00021 -0.00025 1.04718 D4 -1.04692 0.00000 0.00000 -0.00017 -0.00017 -1.04709 D5 1.04744 0.00000 -0.00002 -0.00016 -0.00018 1.04725 D6 -3.14131 0.00000 -0.00002 -0.00022 -0.00025 -3.14155 D7 1.04748 0.00000 -0.00001 -0.00022 -0.00023 1.04725 D8 -3.14136 0.00000 -0.00002 -0.00021 -0.00023 -3.14159 D9 -1.04691 -0.00001 -0.00003 -0.00027 -0.00030 -1.04721 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000606 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-1.994010D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.2101 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.2101 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.2101 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.668 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.87 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8652 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0329 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8697 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0286 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0291 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8693 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8721 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.6003 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8747 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.6003 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5984 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9867 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9892 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0135 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9839 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0136 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9837 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0161 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9864 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9837 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.119167 -0.572293 -0.000155 2 1 0 -1.119019 -1.998582 -0.823326 3 1 0 -1.119043 -1.998266 0.823460 4 1 0 1.219582 -2.693929 -0.000106 5 1 0 1.219502 -0.937378 -1.014083 6 1 0 1.219444 -0.937518 1.014174 7 7 0 -0.753538 -1.523020 -0.000018 8 5 0 0.914494 -1.522939 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646789 0.000000 3 H 1.646736 1.646786 0.000000 4 H 3.157703 2.574928 2.575146 0.000000 5 H 2.575017 2.575116 3.157663 2.028206 0.000000 6 H 2.575141 3.157637 2.574894 2.028236 2.028257 7 N 1.018610 1.018613 1.018611 2.294391 2.294382 8 B 2.244884 2.244833 2.244838 1.210081 1.210071 6 7 8 6 H 0.000000 7 N 2.294353 0.000000 8 B 1.210068 1.668032 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 -1.096853 -0.393241 0.865601 2 1 0 -1.096761 0.946299 -0.092284 3 1 0 -1.096783 -0.553046 -0.773363 4 1 0 1.241814 0.484591 -1.066014 5 1 0 1.241802 0.680921 0.952668 6 1 0 1.241745 -1.165521 0.113338 7 7 0 -0.731260 0.000008 0.000001 8 5 0 0.936772 -0.000012 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670172 17.4995500 17.4994125 ********************************************************************** 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 -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10579 0.10580 0.18569 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65295 0.66862 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54900 1.54901 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76070 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27027 2.29435 Alpha virt. eigenvalues -- 2.44306 2.44307 2.44801 2.69147 2.69150 Alpha virt. eigenvalues -- 2.72446 2.90637 2.90641 3.04012 3.16335 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418975 -0.021356 -0.021360 0.003400 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021355 -0.001440 -0.001438 0.003400 3 H -0.021360 -0.021355 0.418970 -0.001438 0.003400 -0.001440 4 H 0.003400 -0.001440 -0.001438 0.766730 -0.020040 -0.020039 5 H -0.001440 -0.001438 0.003400 -0.020040 0.766711 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020039 -0.020034 0.766729 7 N 0.338483 0.338483 0.338483 -0.027541 -0.027543 -0.027547 8 B -0.017535 -0.017537 -0.017537 0.417335 0.417341 0.417336 7 8 1 H 0.338483 -0.017535 2 H 0.338483 -0.017537 3 H 0.338483 -0.017537 4 H -0.027541 0.417335 5 H -0.027543 0.417341 6 H -0.027547 0.417336 7 N 6.475902 0.182861 8 B 0.182861 3.582096 Mulliken atomic charges: 1 1 H 0.302273 2 H 0.302279 3 H 0.302278 4 H -0.116966 5 H -0.116957 6 H -0.116967 7 N -0.591580 8 B 0.035640 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315250 8 B -0.315250 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5654 Y= 0.0001 Z= 0.0000 Tot= 5.5654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5754 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1779 ZZ= 0.1776 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3946 YYY= 1.5251 ZZZ= 0.4572 XYY= -8.1091 XXY= -0.0002 XXZ= 0.0002 XZZ= -8.1090 YZZ= -1.5247 YYZ= -0.4573 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7240 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= 0.0004 XXXZ= -0.0002 YYYX= -0.7510 YYYZ= 0.0000 ZZZX= -0.2257 ZZZY= 0.0000 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324 XXYZ= -0.0001 YYXZ= 0.2258 ZZXY= 0.7512 N-N= 4.043486835472D+01 E-N=-2.729561711299D+02 KE= 8.236627245902D+01 1|1|UNPC-CHWS-LAP82|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|RG2010|24-Feb-2013|0 ||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 Optimisation||0,1|H ,-1.1191670609,-0.5722930071,-0.00015462|H,-1.1190193713,-1.9985823719 ,-0.8233259852|H,-1.1190427644,-1.9982663052,0.823459855|H,1.219582407 2,-2.6939290107,-0.0001060327|H,1.2195019274,-0.937378374,-1.014083125 9|H,1.2194440619,-0.9375183671,1.0141736888|N,-0.7535378638,-1.5230199 315,-0.000017556|B,0.9144939839,-1.5229388325,-0.000002224||Version=EM 64W-G09RevC.01|State=1-A|HF=-83.2246892|RMSD=5.799e-009|RMSF=6.806e-00 5|Dipole=-2.1895983,-0.0001062,-0.0000165|Quadrupole=-0.264277,0.13207 17,0.1322053,-0.0000559,-0.0000809,0.0000932|PG=C01 [X(B1H6N1)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 24 12:42:41 2013.