Entering Link 1 = C:\G09W\l1.exe PID= 4040. 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 18-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\jd1910\3rd Year Labs\NH3BH3_optimisation.chk ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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 0.19505 2.47116 0. H 0.19483 0.90389 -0.90492 H 0.19477 0.90384 0.90486 H 2.48591 0.38155 0.00006 H 2.48544 1.94877 -0.90498 H 2.48545 1.94885 0.90492 N 0.59016 1.42623 0. B 2.09041 1.42623 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-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 0.195050 2.471160 0.000000 2 1 0 0.194828 0.903887 -0.904922 3 1 0 0.194769 0.903842 0.904863 4 1 0 2.485914 0.381550 0.000060 5 1 0 2.485436 1.948771 -0.904978 6 1 0 2.485454 1.948853 0.904921 7 7 0 0.590164 1.426229 0.000000 8 5 0 2.090414 1.426229 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: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 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= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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) 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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7275759525 A.U. after 11 cycles Convg = 0.8080D-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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.35941 -6.57967 -0.93041 -0.53189 -0.53189 Alpha occ. eigenvalues -- -0.52331 -0.36500 -0.25476 -0.25475 Alpha virt. eigenvalues -- 0.01494 0.08232 0.08232 0.23579 0.26592 Alpha virt. eigenvalues -- 0.26595 0.40663 0.48674 0.48674 0.57699 Alpha virt. eigenvalues -- 0.78980 0.88084 0.91088 0.91091 1.15436 Alpha virt. eigenvalues -- 1.15441 1.25621 1.30371 1.30373 1.36073 Alpha virt. eigenvalues -- 2.46138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.458538 -0.021953 -0.021953 0.003873 -0.003827 -0.003829 2 H -0.021953 0.458578 -0.021955 -0.003822 -0.003827 0.003875 3 H -0.021953 -0.021955 0.458576 -0.003823 0.003875 -0.003825 4 H 0.003873 -0.003822 -0.003823 0.636630 -0.026154 -0.026153 5 H -0.003827 -0.003827 0.003875 -0.026154 0.636781 -0.026152 6 H -0.003829 0.003875 -0.003825 -0.026153 -0.026152 0.636771 7 N 0.299553 0.299516 0.299514 -0.023566 -0.023591 -0.023590 8 B -0.038556 -0.038536 -0.038529 0.434049 0.434017 0.434019 7 8 1 H 0.299553 -0.038556 2 H 0.299516 -0.038536 3 H 0.299514 -0.038529 4 H -0.023566 0.434049 5 H -0.023591 0.434017 6 H -0.023590 0.434019 7 N 6.690926 0.156836 8 B 0.156836 3.992233 Mulliken atomic charges: 1 1 H 0.328157 2 H 0.328125 3 H 0.328121 4 H 0.008967 5 H 0.008878 6 H 0.008882 7 N -0.675596 8 B -0.335533 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.308806 8 B -0.308806 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 109.8113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9188 Y= 0.0000 Z= -0.0001 Tot= 5.9188 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2132 YY= -15.1924 ZZ= -15.1921 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6807 YY= 0.3402 ZZ= 0.3405 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.8529 YYY= -0.3966 ZZZ= 1.7569 XYY= -7.8037 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.8031 YZZ= 0.3966 YYZ= -1.7576 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.0314 YYYY= -31.5525 ZZZZ= -31.5486 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2831 YYYZ= 0.0000 ZZZX= -1.2568 ZZZY= 0.0002 XXYY= -20.6832 XXZZ= -20.6834 YYZZ= -10.5171 XXYZ= 0.0001 YYXZ= 1.2553 ZZXY= -0.2834 N-N= 4.172741925952D+01 E-N=-2.745381391377D+02 KE= 8.196326790362D+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 0.013353188 -0.049612809 -0.000006508 2 1 0.013369984 0.024795957 0.042960681 3 1 0.013366737 0.024794709 -0.042959339 4 1 0.012995634 -0.053943483 0.000005509 5 1 0.012977380 0.026935154 -0.046642076 6 1 0.012961095 0.026939106 0.046638378 7 7 -0.102345031 0.000003653 -0.000002071 8 5 0.023321013 0.000087713 0.000005425 ------------------------------------------------------------------- Cartesian Forces: Max 0.102345031 RMS 0.034249889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062255122 RMS 0.027555024 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=-5.73350765D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.06209193 RMS(Int)= 0.00091617 Iteration 2 RMS(Cart)= 0.00130734 RMS(Int)= 0.00015784 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00015784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05113 0.00000 -0.10319 -0.10319 2.00789 R2 2.11110 -0.05113 0.00000 -0.10319 -0.10319 2.00791 R3 2.11109 -0.05112 0.00000 -0.10317 -0.10317 2.00791 R4 2.11090 0.05505 0.00000 0.11108 0.11108 2.22197 R5 2.11115 0.05497 0.00000 0.11096 0.11096 2.22211 R6 2.11115 0.05496 0.00000 0.11094 0.11094 2.22209 R7 2.83506 0.06226 0.00000 0.12401 0.12401 2.95908 A1 1.88829 -0.00533 0.00000 -0.01860 -0.01875 1.86954 A2 1.88831 -0.00533 0.00000 -0.01859 -0.01873 1.86958 A3 1.93230 0.00511 0.00000 0.01783 0.01767 1.94998 A4 1.88832 -0.00533 0.00000 -0.01861 -0.01876 1.86957 A5 1.93251 0.00510 0.00000 0.01779 0.01763 1.95014 A6 1.93257 0.00509 0.00000 0.01778 0.01763 1.95020 A7 1.88840 0.00731 0.00000 0.02550 0.02519 1.91359 A8 1.88837 0.00731 0.00000 0.02552 0.02521 1.91358 A9 1.93271 -0.00702 0.00000 -0.02453 -0.02484 1.90787 A10 1.88842 0.00729 0.00000 0.02545 0.02514 1.91357 A11 1.93220 -0.00696 0.00000 -0.02430 -0.02460 1.90760 A12 1.93222 -0.00698 0.00000 -0.02435 -0.02466 1.90756 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D2 -1.04715 0.00000 0.00000 -0.00002 -0.00002 -1.04717 D3 1.04706 0.00001 0.00000 0.00003 0.00003 1.04709 D4 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D5 1.04715 0.00000 0.00000 -0.00001 -0.00001 1.04713 D6 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D7 1.04717 0.00000 0.00000 -0.00002 -0.00002 1.04715 D8 -3.14152 -0.00001 0.00000 -0.00004 -0.00004 -3.14156 D9 -1.04731 0.00000 0.00000 0.00001 0.00001 -1.04729 Item Value Threshold Converged? Maximum Force 0.062255 0.000450 NO RMS Force 0.027555 0.000300 NO Maximum Displacement 0.122663 0.001800 NO RMS Displacement 0.061597 0.001200 NO Predicted change in Energy=-2.957755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.165770 2.413286 -0.000001 2 1 0 0.165634 0.932800 -0.854805 3 1 0 0.165590 0.932749 0.854763 4 1 0 2.513880 0.316640 0.000059 5 1 0 2.513557 1.981221 -0.961133 6 1 0 2.513521 1.981310 0.961066 7 7 0 0.559100 1.426238 0.000002 8 5 0 2.124976 1.426279 -0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.709541 0.000000 3 H 1.709564 1.709568 0.000000 4 H 3.147943 2.573851 2.573825 0.000000 5 H 2.573433 2.573564 3.147970 1.922165 0.000000 6 H 2.573361 3.147910 2.573628 1.922151 1.922199 7 N 1.062531 1.062541 1.062543 2.247749 2.247595 8 B 2.193779 2.193906 2.193945 1.175818 1.175891 6 7 8 6 H 0.000000 7 N 2.247556 0.000000 8 B 1.175878 1.565875 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 -1.088449 0.249535 0.954977 2 1 0 -1.088629 0.702293 -0.693520 3 1 0 -1.088683 -0.951754 -0.261376 4 1 0 1.259592 -0.280605 -1.073619 5 1 0 1.259329 1.070183 0.293894 6 1 0 1.259282 -0.789554 0.779927 7 7 0 -0.695151 -0.000007 -0.000020 8 5 0 0.870724 -0.000010 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 75.7790444 18.8418933 18.8417793 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.0919965713 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7580501293 A.U. after 13 cycles Convg = 0.1481D-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 0.009053399 -0.020115646 0.000006091 2 1 0.009062705 0.010056283 0.017427248 3 1 0.009062939 0.010064446 -0.017420028 4 1 0.001092495 -0.019445342 0.000005336 5 1 0.001091351 0.009707158 -0.016809493 6 1 0.001109775 0.009709536 0.016814482 7 7 -0.057416648 -0.000010649 -0.000014042 8 5 0.026943984 0.000034215 -0.000009594 ------------------------------------------------------------------- Cartesian Forces: Max 0.057416648 RMS 0.016606525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030237605 RMS 0.011404606 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= -3.05D-02 DEPred=-2.96D-02 R= 1.03D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9999D-01 Trust test= 1.03D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05748 0.05749 0.06178 0.06180 Eigenvalues --- 0.15194 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16306 0.28712 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32070 0.34277 RFO step: Lambda=-2.63685475D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.69882. Iteration 1 RMS(Cart)= 0.04304528 RMS(Int)= 0.00184817 Iteration 2 RMS(Cart)= 0.00180676 RMS(Int)= 0.00084978 Iteration 3 RMS(Cart)= 0.00000532 RMS(Int)= 0.00084976 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00789 -0.02204 -0.07211 -0.01313 -0.08524 1.92265 R2 2.00791 -0.02204 -0.07211 -0.01317 -0.08528 1.92263 R3 2.00791 -0.02204 -0.07210 -0.01318 -0.08528 1.92264 R4 2.22197 0.01871 0.07762 -0.01239 0.06523 2.28721 R5 2.22211 0.01868 0.07754 -0.01240 0.06514 2.28725 R6 2.22209 0.01869 0.07752 -0.01231 0.06522 2.28731 R7 2.95908 0.03024 0.08666 0.03345 0.12011 3.07919 A1 1.86954 0.00097 -0.01310 0.03165 0.01832 1.88786 A2 1.86958 0.00096 -0.01309 0.03151 0.01818 1.88776 A3 1.94998 -0.00089 0.01235 -0.02921 -0.01711 1.93287 A4 1.86957 0.00097 -0.01311 0.03162 0.01828 1.88785 A5 1.95014 -0.00090 0.01232 -0.02929 -0.01721 1.93293 A6 1.95020 -0.00090 0.01232 -0.02929 -0.01722 1.93298 A7 1.91359 0.00599 0.01760 0.03426 0.04991 1.96350 A8 1.91358 0.00598 0.01762 0.03410 0.04978 1.96336 A9 1.90787 -0.00605 -0.01736 -0.03453 -0.05358 1.85429 A10 1.91357 0.00597 0.01757 0.03415 0.04979 1.96336 A11 1.90760 -0.00602 -0.01719 -0.03447 -0.05335 1.85425 A12 1.90756 -0.00600 -0.01723 -0.03417 -0.05309 1.85447 D1 3.14154 0.00000 0.00000 -0.00004 -0.00004 3.14150 D2 -1.04717 0.00000 -0.00001 -0.00007 -0.00008 -1.04725 D3 1.04709 0.00000 0.00002 0.00000 0.00002 1.04711 D4 -1.04734 0.00000 0.00001 0.00006 0.00006 -1.04728 D5 1.04713 0.00000 -0.00001 0.00002 0.00002 1.04715 D6 3.14140 0.00000 0.00003 0.00010 0.00012 3.14152 D7 1.04715 0.00000 -0.00001 0.00005 0.00003 1.04719 D8 -3.14156 0.00000 -0.00003 0.00002 -0.00001 -3.14156 D9 -1.04729 0.00000 0.00001 0.00009 0.00009 -1.04720 Item Value Threshold Converged? Maximum Force 0.030238 0.000450 NO RMS Force 0.011405 0.000300 NO Maximum Displacement 0.098801 0.001800 NO RMS Displacement 0.043290 0.001200 NO Predicted change in Energy=-7.275042D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.173270 2.377672 -0.000006 2 1 0 0.173337 0.950524 -0.824016 3 1 0 0.173241 0.950546 0.823924 4 1 0 2.501790 0.264357 0.000091 5 1 0 2.501654 2.007396 -1.006360 6 1 0 2.501860 2.007435 1.006330 7 7 0 0.533720 1.426239 -0.000032 8 5 0 2.163157 1.426356 0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647952 0.000000 3 H 1.647893 1.647940 0.000000 4 H 3.144536 2.563527 2.563532 0.000000 5 H 2.563440 2.563453 3.144580 2.012742 0.000000 6 H 2.563614 3.144718 2.563739 2.012670 2.012690 7 N 1.017422 1.017414 1.017415 2.285448 2.285433 8 B 2.205595 2.205635 2.205672 1.210337 1.210363 6 7 8 6 H 0.000000 7 N 2.285636 0.000000 8 B 1.210390 1.629437 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 -1.080927 0.691718 0.653304 2 1 0 -1.081014 0.219881 -0.925656 3 1 0 -1.081039 -0.911567 0.272481 4 1 0 1.247418 -0.844889 -0.797818 5 1 0 1.247382 1.113396 -0.332791 6 1 0 1.247675 -0.268474 1.130546 7 7 0 -0.720557 -0.000007 0.000006 8 5 0 0.908880 -0.000004 -0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 74.1070461 18.0446009 18.0445648 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8037512973 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7654888131 A.U. after 12 cycles Convg = 0.8963D-08 -V/T = 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001585113 0.010131335 -0.000004849 2 1 -0.001590271 -0.005076289 -0.008785523 3 1 -0.001591307 -0.005084363 0.008778283 4 1 -0.000444234 -0.001405103 -0.000004484 5 1 -0.000444355 0.000699285 -0.001209306 6 1 -0.000475538 0.000693555 0.001206779 7 7 -0.008394666 0.000029331 0.000021187 8 5 0.014525485 0.000012248 -0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.014525485 RMS 0.005016749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013161357 RMS 0.004267933 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= -7.44D-03 DEPred=-7.28D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.4853D-01 7.7572D-01 Trust test= 1.02D+00 RLast= 2.59D-01 DXMaxT set to 7.76D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05922 0.05923 0.06717 0.06718 Eigenvalues --- 0.13476 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16308 0.25265 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32757 0.43534 RFO step: Lambda=-1.56121643D-03 EMin= 8.94965557D-03 Quartic linear search produced a step of -0.01449. Iteration 1 RMS(Cart)= 0.01364839 RMS(Int)= 0.00012944 Iteration 2 RMS(Cart)= 0.00016958 RMS(Int)= 0.00003907 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92265 0.01004 0.00124 0.01965 0.02089 1.94354 R2 1.92263 0.01005 0.00124 0.01969 0.02093 1.94356 R3 1.92264 0.01005 0.00124 0.01969 0.02093 1.94356 R4 2.28721 0.00123 -0.00095 0.01361 0.01266 2.29987 R5 2.28725 0.00122 -0.00094 0.01357 0.01263 2.29988 R6 2.28731 0.00120 -0.00094 0.01353 0.01259 2.29989 R7 3.07919 0.01316 -0.00174 0.05370 0.05196 3.13115 A1 1.88786 0.00202 -0.00027 0.01243 0.01210 1.89996 A2 1.88776 0.00203 -0.00026 0.01249 0.01216 1.89992 A3 1.93287 -0.00194 0.00025 -0.01187 -0.01169 1.92118 A4 1.88785 0.00202 -0.00026 0.01237 0.01204 1.89989 A5 1.93293 -0.00193 0.00025 -0.01189 -0.01171 1.92122 A6 1.93298 -0.00193 0.00025 -0.01189 -0.01171 1.92128 A7 1.96350 0.00093 -0.00072 0.01017 0.00939 1.97289 A8 1.96336 0.00094 -0.00072 0.01022 0.00944 1.97280 A9 1.85429 -0.00106 0.00078 -0.01166 -0.01093 1.84337 A10 1.96336 0.00094 -0.00072 0.01023 0.00945 1.97281 A11 1.85425 -0.00106 0.00077 -0.01158 -0.01085 1.84340 A12 1.85447 -0.00111 0.00077 -0.01188 -0.01116 1.84331 D1 3.14150 0.00000 0.00000 0.00001 0.00001 3.14151 D2 -1.04725 0.00000 0.00000 0.00006 0.00006 -1.04719 D3 1.04711 0.00000 0.00000 0.00006 0.00006 1.04717 D4 -1.04728 0.00000 0.00000 0.00001 0.00001 -1.04727 D5 1.04715 0.00000 0.00000 0.00006 0.00006 1.04722 D6 3.14152 0.00000 0.00000 0.00006 0.00006 3.14158 D7 1.04719 -0.00001 0.00000 -0.00007 -0.00007 1.04711 D8 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D9 -1.04720 0.00000 0.00000 -0.00003 -0.00003 -1.04723 Item Value Threshold Converged? Maximum Force 0.013161 0.000450 NO RMS Force 0.004268 0.000300 NO Maximum Displacement 0.028544 0.001800 NO RMS Displacement 0.013592 0.001200 NO Predicted change in Energy=-7.859081D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.168251 2.392235 0.000000 2 1 0 0.168268 0.943246 -0.836564 3 1 0 0.168240 0.943263 0.836548 4 1 0 2.505960 0.254262 0.000059 5 1 0 2.505896 2.012431 -1.015105 6 1 0 2.505821 2.012467 1.015046 7 7 0 0.521331 1.426266 -0.000008 8 5 0 2.178262 1.426353 -0.000033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.673143 0.000000 3 H 1.673120 1.673112 0.000000 4 H 3.167935 2.576711 2.576698 0.000000 5 H 2.576679 2.576730 3.168024 2.030201 0.000000 6 H 2.576583 3.167941 2.576693 2.030143 2.030152 7 N 1.028475 1.028488 1.028490 2.304852 2.304888 8 B 2.230038 2.230079 2.230119 1.217039 1.217046 6 7 8 6 H 0.000000 7 N 2.304814 0.000000 8 B 1.217050 1.656931 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 -1.085193 0.901930 0.345931 2 1 0 -1.085252 -0.151377 -0.954051 3 1 0 -1.085306 -0.750522 0.608104 4 1 0 1.252384 -1.094419 -0.419666 5 1 0 1.252444 0.910688 -0.737882 6 1 0 1.252339 0.183700 1.157640 7 7 0 -0.732172 0.000006 -0.000004 8 5 0 0.924758 -0.000009 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4549891 17.6051856 17.6051026 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3500145111 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7664090640 A.U. after 12 cycles Convg = 0.6376D-08 -V/T = 2.0112 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000471682 0.000202419 -0.000003945 2 1 0.000477561 -0.000098732 -0.000179093 3 1 0.000482673 -0.000102423 0.000176101 4 1 -0.000871259 0.001765137 0.000002877 5 1 -0.000887468 -0.000883779 0.001530372 6 1 -0.000895582 -0.000880404 -0.001530570 7 7 -0.007340793 0.000003878 -0.000006525 8 5 0.008563187 -0.000006096 0.000010783 ------------------------------------------------------------------- Cartesian Forces: Max 0.008563187 RMS 0.002412889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005908877 RMS 0.001322860 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= -9.20D-04 DEPred=-7.86D-04 R= 1.17D+00 SS= 1.41D+00 RLast= 7.73D-02 DXNew= 1.3046D+00 2.3177D-01 Trust test= 1.17D+00 RLast= 7.73D-02 DXMaxT set to 7.76D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.06041 0.06041 0.06825 0.06826 Eigenvalues --- 0.10706 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16263 0.22137 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37026 0.44281 RFO step: Lambda=-2.03794037D-04 EMin= 8.94965706D-03 Quartic linear search produced a step of 0.25380. Iteration 1 RMS(Cart)= 0.00570578 RMS(Int)= 0.00004697 Iteration 2 RMS(Cart)= 0.00003753 RMS(Int)= 0.00003453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94354 0.00003 0.00530 -0.00589 -0.00059 1.94295 R2 1.94356 0.00003 0.00531 -0.00591 -0.00059 1.94297 R3 1.94356 0.00003 0.00531 -0.00590 -0.00059 1.94297 R4 2.29987 -0.00193 0.00321 -0.00504 -0.00182 2.29805 R5 2.29988 -0.00194 0.00321 -0.00507 -0.00187 2.29802 R6 2.29989 -0.00194 0.00319 -0.00508 -0.00189 2.29800 R7 3.13115 0.00591 0.01319 0.02487 0.03805 3.16920 A1 1.89996 0.00050 0.00307 0.00325 0.00629 1.90625 A2 1.89992 0.00050 0.00309 0.00328 0.00633 1.90625 A3 1.92118 -0.00049 -0.00297 -0.00318 -0.00618 1.91499 A4 1.89989 0.00051 0.00306 0.00333 0.00635 1.90624 A5 1.92122 -0.00049 -0.00297 -0.00316 -0.00617 1.91505 A6 1.92128 -0.00050 -0.00297 -0.00330 -0.00631 1.91497 A7 1.97289 0.00042 0.00238 0.00442 0.00673 1.97963 A8 1.97280 0.00043 0.00240 0.00444 0.00677 1.97957 A9 1.84337 -0.00048 -0.00277 -0.00507 -0.00790 1.83547 A10 1.97281 0.00043 0.00240 0.00444 0.00677 1.97957 A11 1.84340 -0.00051 -0.00275 -0.00533 -0.00814 1.83526 A12 1.84331 -0.00052 -0.00283 -0.00533 -0.00823 1.83509 D1 3.14151 0.00000 0.00000 -0.00010 -0.00010 3.14141 D2 -1.04719 0.00000 0.00002 -0.00008 -0.00006 -1.04726 D3 1.04717 0.00000 0.00001 -0.00015 -0.00014 1.04703 D4 -1.04727 0.00000 0.00000 -0.00009 -0.00009 -1.04736 D5 1.04722 0.00000 0.00002 -0.00007 -0.00005 1.04717 D6 3.14158 0.00000 0.00002 -0.00014 -0.00013 3.14145 D7 1.04711 0.00000 -0.00002 -0.00006 -0.00008 1.04703 D8 -3.14159 0.00000 -0.00001 -0.00004 -0.00004 3.14156 D9 -1.04723 0.00000 -0.00001 -0.00011 -0.00012 -1.04734 Item Value Threshold Converged? Maximum Force 0.005909 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.021595 0.001800 NO RMS Displacement 0.005691 0.001200 NO Predicted change in Energy=-1.328426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.165673 2.394148 0.000050 2 1 0 0.165616 0.942398 -0.838218 3 1 0 0.165711 0.942310 0.838170 4 1 0 2.507810 0.252570 0.000097 5 1 0 2.507547 2.013197 -1.016559 6 1 0 2.507359 2.013315 1.016463 7 7 0 0.512622 1.426289 -0.000020 8 5 0 2.189689 1.426297 -0.000039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676386 0.000000 3 H 1.676388 1.676389 0.000000 4 H 3.173634 2.581571 2.581382 0.000000 5 H 2.581277 2.581290 3.173486 2.033076 0.000000 6 H 2.581011 3.173400 2.581115 2.033033 2.033022 7 N 1.028165 1.028173 1.028176 2.314820 2.314636 8 B 2.243518 2.243563 2.243507 1.216073 1.216059 6 7 8 6 H 0.000000 7 N 2.314479 0.000000 8 B 1.216051 1.677067 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 -1.087473 0.873441 0.416906 2 1 0 -1.087508 -0.075697 -0.964908 3 1 0 -1.087437 -0.797815 0.547979 4 1 0 1.254678 -1.059331 -0.505415 5 1 0 1.254418 0.967502 -0.664615 6 1 0 1.254200 0.091963 1.170217 7 7 0 -0.740518 -0.000011 -0.000019 8 5 0 0.936549 0.000004 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 72.2189201 17.3305818 17.3305015 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1766063079 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7665843438 A.U. after 9 cycles Convg = 0.4059D-08 -V/T = 2.0114 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 0.000188435 -0.000174651 0.000004808 2 1 0.000187684 0.000088243 0.000153792 3 1 0.000176641 0.000083594 -0.000153709 4 1 -0.000536602 0.001653146 -0.000007090 5 1 -0.000516933 -0.000820540 0.001418530 6 1 -0.000516770 -0.000818873 -0.001426463 7 7 -0.002088553 -0.000013894 -0.000017284 8 5 0.003106098 0.000002977 0.000027417 ------------------------------------------------------------------- Cartesian Forces: Max 0.003106098 RMS 0.000982168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001735654 RMS 0.000642828 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= -1.75D-04 DEPred=-1.33D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 4.50D-02 DXNew= 1.3046D+00 1.3512D-01 Trust test= 1.32D+00 RLast= 4.50D-02 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.06104 0.06105 0.06904 0.06906 Eigenvalues --- 0.09034 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16235 0.20579 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32896 0.46068 RFO step: Lambda=-2.40392221D-05 EMin= 8.94960510D-03 Quartic linear search produced a step of 0.40001. Iteration 1 RMS(Cart)= 0.00252879 RMS(Int)= 0.00001221 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00001173 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94295 -0.00023 -0.00023 -0.00020 -0.00044 1.94251 R2 1.94297 -0.00023 -0.00024 -0.00021 -0.00045 1.94252 R3 1.94297 -0.00022 -0.00024 -0.00018 -0.00041 1.94256 R4 2.29805 -0.00174 -0.00073 -0.00483 -0.00556 2.29248 R5 2.29802 -0.00172 -0.00075 -0.00474 -0.00549 2.29253 R6 2.29800 -0.00172 -0.00076 -0.00478 -0.00553 2.29247 R7 3.16920 0.00154 0.01522 -0.00022 0.01500 3.18419 A1 1.90625 0.00012 0.00251 -0.00030 0.00221 1.90846 A2 1.90625 0.00011 0.00253 -0.00037 0.00215 1.90839 A3 1.91499 -0.00012 -0.00247 0.00028 -0.00221 1.91279 A4 1.90624 0.00011 0.00254 -0.00039 0.00213 1.90837 A5 1.91505 -0.00011 -0.00247 0.00034 -0.00214 1.91291 A6 1.91497 -0.00010 -0.00252 0.00043 -0.00210 1.91287 A7 1.97963 0.00008 0.00269 -0.00050 0.00216 1.98179 A8 1.97957 0.00009 0.00271 -0.00035 0.00233 1.98191 A9 1.83547 -0.00013 -0.00316 0.00028 -0.00290 1.83256 A10 1.97957 0.00008 0.00271 -0.00046 0.00222 1.98179 A11 1.83526 -0.00010 -0.00326 0.00056 -0.00271 1.83255 A12 1.83509 -0.00008 -0.00329 0.00075 -0.00256 1.83252 D1 3.14141 0.00000 -0.00004 -0.00005 -0.00009 3.14132 D2 -1.04726 -0.00001 -0.00003 -0.00022 -0.00025 -1.04751 D3 1.04703 0.00000 -0.00006 -0.00013 -0.00019 1.04684 D4 -1.04736 0.00000 -0.00004 -0.00003 -0.00006 -1.04742 D5 1.04717 0.00000 -0.00002 -0.00020 -0.00022 1.04694 D6 3.14145 0.00000 -0.00005 -0.00011 -0.00016 3.14129 D7 1.04703 0.00000 -0.00003 -0.00003 -0.00006 1.04697 D8 3.14156 0.00000 -0.00002 -0.00021 -0.00022 3.14133 D9 -1.04734 0.00000 -0.00005 -0.00012 -0.00016 -1.04751 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.008776 0.001800 NO RMS Displacement 0.002530 0.001200 NO Predicted change in Energy=-2.689186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.164548 2.394648 0.000143 2 1 0 0.164523 0.942167 -0.838720 3 1 0 0.164523 0.941935 0.838565 4 1 0 2.508340 0.254563 0.000129 5 1 0 2.508259 2.012150 -1.014893 6 1 0 2.508173 2.012452 1.014732 7 7 0 0.509330 1.426261 -0.000024 8 5 0 2.194333 1.426349 0.000012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.677317 0.000000 3 H 1.677298 1.677285 0.000000 4 H 3.173851 2.582623 2.582428 0.000000 5 H 2.582554 2.582440 3.173920 2.029626 0.000000 6 H 2.582256 3.173876 2.582584 2.029679 2.029625 7 N 1.027934 1.027935 1.027957 2.317092 2.317098 8 B 2.248918 2.249007 2.248991 1.213130 1.213154 6 7 8 6 H 0.000000 7 N 2.317051 0.000000 8 B 1.213124 1.685003 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 -1.088467 0.870328 -0.424674 2 1 0 -1.088585 -0.802926 -0.541353 3 1 0 -1.088578 -0.067357 0.966036 4 1 0 1.255193 -1.052995 0.514163 5 1 0 1.255216 0.081194 -1.168988 6 1 0 1.255140 0.971806 0.654796 7 7 0 -0.743745 -0.000003 -0.000011 8 5 0 0.941259 -0.000006 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3309551 17.2292300 17.2291088 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1292954904 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) 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=1053846. SCF Done: E(RB3LYP) = -82.7666162473 A.U. after 9 cycles Convg = 0.2279D-08 -V/T = 2.0114 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 0.000070229 -0.000216514 -0.000009874 2 1 0.000067087 0.000104158 0.000180379 3 1 0.000084461 0.000115720 -0.000196589 4 1 -0.000154235 0.000519258 0.000008823 5 1 -0.000163073 -0.000258287 0.000459028 6 1 -0.000146478 -0.000256877 -0.000436455 7 7 -0.000177617 -0.000000502 0.000031221 8 5 0.000419626 -0.000006957 -0.000036533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519258 RMS 0.000227706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552131 RMS 0.000192545 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= -3.19D-05 DEPred=-2.69D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 1.96D-02 DXNew= 1.3046D+00 5.8689D-02 Trust test= 1.19D+00 RLast= 1.96D-02 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.06126 0.06127 0.06931 0.06932 Eigenvalues --- 0.08646 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16276 0.19995 0.26891 0.31853 0.31856 Eigenvalues --- 0.31858 0.31862 0.45743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.94488175D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19213 -0.19213 Iteration 1 RMS(Cart)= 0.00067387 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.94251 -0.00023 -0.00008 -0.00034 -0.00043 1.94209 R2 1.94252 -0.00022 -0.00009 -0.00030 -0.00039 1.94212 R3 1.94256 -0.00024 -0.00008 -0.00041 -0.00049 1.94207 R4 2.29248 -0.00054 -0.00107 -0.00106 -0.00213 2.29036 R5 2.29253 -0.00055 -0.00105 -0.00111 -0.00217 2.29036 R6 2.29247 -0.00053 -0.00106 -0.00101 -0.00207 2.29040 R7 3.18419 -0.00004 0.00288 -0.00214 0.00074 3.18493 A1 1.90846 -0.00001 0.00042 -0.00042 0.00001 1.90846 A2 1.90839 0.00000 0.00041 -0.00029 0.00012 1.90852 A3 1.91279 0.00001 -0.00042 0.00039 -0.00004 1.91275 A4 1.90837 0.00000 0.00041 -0.00033 0.00008 1.90845 A5 1.91291 0.00000 -0.00041 0.00034 -0.00007 1.91283 A6 1.91287 0.00000 -0.00040 0.00030 -0.00010 1.91277 A7 1.98179 0.00002 0.00042 -0.00016 0.00026 1.98205 A8 1.98191 0.00001 0.00045 -0.00037 0.00008 1.98199 A9 1.83256 -0.00002 -0.00056 0.00037 -0.00019 1.83237 A10 1.98179 0.00002 0.00043 -0.00027 0.00016 1.98195 A11 1.83255 -0.00003 -0.00052 0.00030 -0.00023 1.83233 A12 1.83252 -0.00002 -0.00049 0.00030 -0.00019 1.83233 D1 3.14132 0.00000 -0.00002 0.00018 0.00017 3.14149 D2 -1.04751 0.00001 -0.00005 0.00032 0.00027 -1.04724 D3 1.04684 0.00001 -0.00004 0.00029 0.00025 1.04709 D4 -1.04742 0.00000 -0.00001 0.00012 0.00011 -1.04731 D5 1.04694 0.00000 -0.00004 0.00025 0.00021 1.04715 D6 3.14129 0.00000 -0.00003 0.00022 0.00019 3.14148 D7 1.04697 0.00000 -0.00001 0.00011 0.00010 1.04707 D8 3.14133 0.00000 -0.00004 0.00024 0.00020 3.14153 D9 -1.04751 0.00000 -0.00003 0.00022 0.00019 -1.04732 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.001921 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-1.866426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.164615 2.394458 0.000006 2 1 0 0.164596 0.942183 -0.838517 3 1 0 0.164660 0.942120 0.838437 4 1 0 2.508152 0.255579 0.000091 5 1 0 2.508029 2.011736 -1.013951 6 1 0 2.508025 2.011840 1.013902 7 7 0 0.509278 1.426268 -0.000017 8 5 0 2.194673 1.426341 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676969 0.000000 3 H 1.676978 1.676954 0.000000 4 H 3.172848 2.582042 2.581882 0.000000 5 H 2.581893 2.581937 3.172822 2.027898 0.000000 6 H 2.581851 3.172898 2.581947 2.027872 2.027853 7 N 1.027709 1.027728 1.027700 2.316465 2.316429 8 B 2.249085 2.249160 2.249090 1.212004 1.212008 6 7 8 6 H 0.000000 7 N 2.316446 0.000000 8 B 1.212027 1.685395 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 -1.088467 0.932238 0.261461 2 1 0 -1.088577 -0.239688 -0.938046 3 1 0 -1.088481 -0.692542 0.676605 4 1 0 1.254959 -1.127326 -0.316050 5 1 0 1.254908 0.837405 -0.818248 6 1 0 1.254942 0.289964 1.134313 7 7 0 -0.743855 -0.000001 0.000007 8 5 0 0.941540 -0.000008 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4175928 17.2281431 17.2280544 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1376111723 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) 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=1053846. SCF Done: E(RB3LYP) = -82.7666183663 A.U. after 9 cycles Convg = 0.1717D-08 -V/T = 2.0113 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 0.000011307 -0.000049458 -0.000002166 2 1 0.000020372 0.000032877 0.000047847 3 1 0.000014188 0.000028594 -0.000038414 4 1 -0.000010025 0.000044553 0.000002207 5 1 -0.000014964 -0.000027092 0.000041255 6 1 -0.000015500 -0.000027713 -0.000040899 7 7 0.000048025 -0.000010380 -0.000007329 8 5 -0.000053403 0.000008619 -0.000002501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053403 RMS 0.000030062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000093893 RMS 0.000029966 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= -2.12D-06 DEPred=-1.87D-06 R= 1.14D+00 SS= 1.41D+00 RLast= 3.90D-03 DXNew= 1.3046D+00 1.1710D-02 Trust test= 1.14D+00 RLast= 3.90D-03 DXMaxT set to 7.76D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.06126 0.06128 0.06932 0.06935 Eigenvalues --- 0.08703 0.15994 0.16000 0.16002 0.16003 Eigenvalues --- 0.16272 0.20776 0.23793 0.31853 0.31856 Eigenvalues --- 0.31862 0.31877 0.43561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.18567610D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25892 -0.32329 0.06437 Iteration 1 RMS(Cart)= 0.00017842 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.94209 -0.00005 -0.00008 -0.00001 -0.00009 1.94200 R2 1.94212 -0.00006 -0.00007 -0.00007 -0.00014 1.94199 R3 1.94207 -0.00005 -0.00010 0.00001 -0.00009 1.94198 R4 2.29036 -0.00005 -0.00019 0.00002 -0.00017 2.29018 R5 2.29036 -0.00005 -0.00021 0.00001 -0.00019 2.29017 R6 2.29040 -0.00005 -0.00018 -0.00002 -0.00020 2.29020 R7 3.18493 -0.00009 -0.00077 0.00000 -0.00078 3.18416 A1 1.90846 0.00000 -0.00014 0.00002 -0.00012 1.90834 A2 1.90852 -0.00001 -0.00011 -0.00001 -0.00011 1.90840 A3 1.91275 0.00001 0.00013 -0.00003 0.00010 1.91285 A4 1.90845 0.00000 -0.00012 0.00008 -0.00003 1.90842 A5 1.91283 0.00000 0.00012 -0.00005 0.00007 1.91290 A6 1.91277 0.00000 0.00011 -0.00001 0.00010 1.91286 A7 1.98205 0.00000 -0.00007 -0.00003 -0.00010 1.98194 A8 1.98199 0.00000 -0.00013 0.00000 -0.00013 1.98186 A9 1.83237 0.00000 0.00014 0.00000 0.00014 1.83251 A10 1.98195 0.00000 -0.00010 0.00005 -0.00005 1.98190 A11 1.83233 0.00000 0.00012 -0.00001 0.00011 1.83243 A12 1.83233 0.00000 0.00012 -0.00002 0.00010 1.83243 D1 3.14149 0.00000 0.00005 -0.00002 0.00003 3.14152 D2 -1.04724 0.00000 0.00009 -0.00006 0.00003 -1.04721 D3 1.04709 0.00000 0.00008 -0.00002 0.00006 1.04716 D4 -1.04731 0.00000 0.00003 -0.00005 -0.00001 -1.04733 D5 1.04715 0.00000 0.00007 -0.00009 -0.00002 1.04713 D6 3.14148 0.00000 0.00006 -0.00004 0.00002 3.14150 D7 1.04707 0.00000 0.00003 0.00002 0.00005 1.04712 D8 3.14153 0.00000 0.00007 -0.00002 0.00004 3.14158 D9 -1.04732 0.00000 0.00006 0.00002 0.00008 -1.04724 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-5.742847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0277 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0277 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0277 -DE/DX = 0.0 ! ! R4 R(4,8) 1.212 -DE/DX = 0.0 ! ! R5 R(5,8) 1.212 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.212 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6854 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 109.3469 -DE/DX = 0.0 ! ! A2 A(1,7,3) 109.35 -DE/DX = 0.0 ! ! A3 A(1,7,8) 109.5925 -DE/DX = 0.0 ! ! A4 A(2,7,3) 109.3462 -DE/DX = 0.0 ! ! A5 A(2,7,8) 109.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 109.5935 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.563 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.5594 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.9872 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.5575 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.9846 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.9848 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9938 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0024 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.994 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0065 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9972 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9936 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9928 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9966 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.164615 2.394458 0.000006 2 1 0 0.164596 0.942183 -0.838517 3 1 0 0.164660 0.942120 0.838437 4 1 0 2.508152 0.255579 0.000091 5 1 0 2.508029 2.011736 -1.013951 6 1 0 2.508025 2.011840 1.013902 7 7 0 0.509278 1.426268 -0.000017 8 5 0 2.194673 1.426341 -0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.676969 0.000000 3 H 1.676978 1.676954 0.000000 4 H 3.172848 2.582042 2.581882 0.000000 5 H 2.581893 2.581937 3.172822 2.027898 0.000000 6 H 2.581851 3.172898 2.581947 2.027872 2.027853 7 N 1.027709 1.027728 1.027700 2.316465 2.316429 8 B 2.249085 2.249160 2.249090 1.212004 1.212008 6 7 8 6 H 0.000000 7 N 2.316446 0.000000 8 B 1.212027 1.685395 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 -1.088467 0.932238 0.261461 2 1 0 -1.088577 -0.239688 -0.938046 3 1 0 -1.088481 -0.692542 0.676605 4 1 0 1.254959 -1.127326 -0.316050 5 1 0 1.254908 0.837405 -0.818248 6 1 0 1.254942 0.289964 1.134313 7 7 0 -0.743855 -0.000001 0.000007 8 5 0 0.941540 -0.000008 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4175928 17.2281431 17.2280544 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33643 -6.62758 -0.94736 -0.55194 -0.55193 Alpha occ. eigenvalues -- -0.49989 -0.34465 -0.26567 -0.26566 Alpha virt. eigenvalues -- 0.04580 0.12402 0.12404 0.18611 0.23804 Alpha virt. eigenvalues -- 0.23805 0.31677 0.48410 0.48411 0.52796 Alpha virt. eigenvalues -- 0.83462 0.91389 0.91391 0.94498 1.12214 Alpha virt. eigenvalues -- 1.12216 1.21397 1.24842 1.24844 1.28686 Alpha virt. eigenvalues -- 2.40462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418526 -0.022622 -0.022619 0.002242 -0.001828 -0.001829 2 H -0.022622 0.418540 -0.022623 -0.001828 -0.001829 0.002242 3 H -0.022619 -0.022623 0.418530 -0.001828 0.002242 -0.001828 4 H 0.002242 -0.001828 -0.001828 0.674837 -0.021565 -0.021568 5 H -0.001828 -0.001829 0.002242 -0.021565 0.674848 -0.021573 6 H -0.001829 0.002242 -0.001828 -0.021568 -0.021573 0.674854 7 N 0.310241 0.310237 0.310239 -0.022106 -0.022108 -0.022106 8 B -0.025016 -0.025010 -0.025014 0.417572 0.417570 0.417568 7 8 1 H 0.310241 -0.025016 2 H 0.310237 -0.025010 3 H 0.310239 -0.025014 4 H -0.022106 0.417572 5 H -0.022108 0.417570 6 H -0.022106 0.417568 7 N 6.681807 0.162082 8 B 0.162082 3.903388 Mulliken atomic charges: 1 1 H 0.342904 2 H 0.342893 3 H 0.342902 4 H -0.025756 5 H -0.025757 6 H -0.025760 7 N -0.708286 8 B -0.243140 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.320414 8 B -0.320414 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.4883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8431 Y= 0.0000 Z= 0.0000 Tot= 5.8431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3159 YY= -15.7397 ZZ= -15.7400 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3840 YY= 0.1921 ZZ= 0.1919 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7817 YYY= 1.0329 ZZZ= -1.1074 XYY= -8.4966 XXY= -0.0002 XXZ= -0.0003 XZZ= -8.4967 YZZ= -1.0330 YYZ= 1.1077 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.7367 YYYY= -34.4005 ZZZZ= -34.4005 XXXY= 0.0002 XXXZ= 0.0005 YYYX= -0.6411 YYYZ= -0.0001 ZZZX= 0.6876 ZZZY= -0.0001 XXYY= -23.8383 XXZZ= -23.8382 YYZZ= -11.4669 XXYZ= 0.0000 YYXZ= -0.6875 ZZXY= 0.6410 N-N= 4.013761117233D+01 E-N=-2.712107524963D+02 KE= 8.184161040548D+01 1|1|UNPC-CHWS-136|FOpt|RB3LYP|3-21G|B1H6N1|JD1910|18-Jan-2013|0||# opt b3lyp/3-21g geom=connectivity||NH3BH3 optimisation||0,1|H,0.164615441 6,2.3944584134,0.0000055589|H,0.1645961624,0.9421826563,-0.838516953|H ,0.1646603604,0.9421200259,0.8384373196|H,2.5081517703,0.2555790218,0. 0000910178|H,2.5080289799,2.0117362232,-1.0139511862|H,2.5080254403,2. 0118396692,1.013902136|N,0.5092777177,1.4262677319,-0.000017442|B,2.19 46725673,1.4263411781,-0.0000064511||Version=EM64W-G09RevC.01|State=1- A|HF=-82.7666184|RMSD=1.717e-009|RMSF=3.006e-005|Dipole=-2.2988611,-0. 0001291,-0.0000196|Quadrupole=-0.2855048,0.1428178,0.142687,-0.0000142 ,0.0000779,-0.0000585|PG=C01 [X(B1H6N1)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 13:56:38 2013.