File1NH3BH3
Entering Link 1 = C:\G09W\l1.exe PID= 6856.
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---------------------------------------------------------------
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
22-Feb-2013
******************************************
%chk=\\ic.ac.uk\homes\ka1510\3RDYEARLAB\NH3BH3 Optimization 3-21G.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 Optimizaton 3-21G
------------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
H -1.1042 -0.4278 0.
H -1.10443 -1.99507 -0.90492
H -1.10449 -1.99511 0.90486
H 1.18666 -2.51741 0.00006
H 1.18618 -0.95019 -0.90498
H 1.1862 -0.9501 0.90492
N -0.70909 -1.47273 0.
B 0.79116 -1.47273 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 -1.104205 -0.427796 0.000000
2 1 0 -1.104427 -1.995069 -0.904922
3 1 0 -1.104486 -1.995114 0.904863
4 1 0 1.186659 -2.517406 0.000060
5 1 0 1.186181 -0.950185 -0.904978
6 1 0 1.186199 -0.950103 0.904921
7 7 0 -0.709091 -1.472727 0.000000
8 5 0 0.791159 -1.472727 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): <R**2>= 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 -1.133484 -0.485670 -0.000001
2 1 0 -1.133621 -1.966157 -0.854805
3 1 0 -1.133665 -1.966207 0.854763
4 1 0 1.214626 -2.582317 0.000059
5 1 0 1.214302 -0.917736 -0.961133
6 1 0 1.214266 -0.917647 0.961066
7 7 0 -0.740154 -1.472718 0.000002
8 5 0 0.825721 -1.472677 -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=-2.63685476D-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 -1.125984 -0.521285 -0.000006
2 1 0 -1.125918 -1.948433 -0.824016
3 1 0 -1.126014 -1.948411 0.823924
4 1 0 1.202535 -2.634600 0.000091
5 1 0 1.202399 -0.891561 -1.006360
6 1 0 1.202605 -0.891521 1.006330
7 7 0 -0.765535 -1.472718 -0.000032
8 5 0 0.863902 -1.472601 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 -1.131004 -0.506721 0.000000
2 1 0 -1.130987 -1.955710 -0.836564
3 1 0 -1.131015 -1.955693 0.836548
4 1 0 1.206705 -2.644694 0.000059
5 1 0 1.206641 -0.886526 -1.015105
6 1 0 1.206567 -0.886490 1.015046
7 7 0 -0.777924 -1.472690 -0.000008
8 5 0 0.879007 -1.472603 -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=-2.03794044D-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 -1.133581 -0.504809 0.000050
2 1 0 -1.133639 -1.956559 -0.838218
3 1 0 -1.133543 -1.956646 0.838170
4 1 0 1.208555 -2.646386 0.000097
5 1 0 1.208293 -0.885759 -1.016559
6 1 0 1.208104 -0.885641 1.016463
7 7 0 -0.786633 -1.472668 -0.000020
8 5 0 0.890434 -1.472660 -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 0.416905
2 1 0 -1.087508 -0.075698 -0.964908
3 1 0 -1.087437 -0.797815 0.547980
4 1 0 1.254678 -1.059332 -0.505414
5 1 0 1.254418 0.967501 -0.664617
6 1 0 1.254200 0.091965 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 17.3305817 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 40.1766063029 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 -0.000818874 -0.001426463
7 7 -0.002088552 -0.000013894 -0.000017284
8 5 0.003106097 0.000002977 0.000027417
-------------------------------------------------------------------
Cartesian Forces: Max 0.003106097 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=-2.40392235D-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 -1.134707 -0.504308 0.000143
2 1 0 -1.134732 -1.956790 -0.838720
3 1 0 -1.134732 -1.957022 0.838565
4 1 0 1.209085 -2.644394 0.000129
5 1 0 1.209004 -0.886807 -1.014893
6 1 0 1.208918 -0.886504 1.014732
7 7 0 -0.789925 -1.472696 -0.000024
8 5 0 0.895078 -1.472607 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 0.870331 -0.424669
2 1 0 -1.088585 -0.802923 -0.541357
3 1 0 -1.088578 -0.067362 0.966036
4 1 0 1.255193 -1.052998 0.514157
5 1 0 1.255216 0.081200 -1.168988
6 1 0 1.255140 0.971802 0.654801
7 7 0 -0.743745 -0.000003 -0.000011
8 5 0 0.941259 -0.000006 0.000020
---------------------------------------------------------------------
Rotational constants (GHZ): 72.3309550 17.2292299 17.2291087
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 40.1292954501 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) = -82.7666162472 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 0.000104157 0.000180380
3 1 0.000084460 0.000115721 -0.000196589
4 1 -0.000154234 0.000519259 0.000008823
5 1 -0.000163073 -0.000258288 0.000459028
6 1 -0.000146478 -0.000256877 -0.000436455
7 7 -0.000177615 -0.000000501 0.000031220
8 5 0.000419624 -0.000006957 -0.000036533
-------------------------------------------------------------------
Cartesian Forces: Max 0.000519259 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=-1.94488110D-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=-1.866424D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 -1.134639 -0.504498 0.000006
2 1 0 -1.134659 -1.956774 -0.838517
3 1 0 -1.134594 -1.956837 0.838437
4 1 0 1.208897 -2.643378 0.000091
5 1 0 1.208774 -0.887221 -1.013951
6 1 0 1.208771 -0.887117 1.013902
7 7 0 -0.789977 -1.472689 -0.000017
8 5 0 0.895418 -1.472616 -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 3.172849 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 0.932244 0.261439
2 1 0 -1.088577 -0.239710 -0.938040
3 1 0 -1.088481 -0.692526 0.676622
4 1 0 1.254959 -1.127333 -0.316023
5 1 0 1.254908 0.837385 -0.818268
6 1 0 1.254942 0.289991 1.134307
7 7 0 -0.743855 -0.000001 0.000007
8 5 0 0.941540 -0.000008 -0.000016
---------------------------------------------------------------------
Rotational constants (GHZ): 72.4175929 17.2281432 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 40.1376111796 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) = -82.7666183665 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 0.000011305 -0.000049455 -0.000002165
2 1 0.000020374 0.000032880 0.000047848
3 1 0.000014189 0.000028592 -0.000038416
4 1 -0.000010029 0.000044551 0.000002204
5 1 -0.000014964 -0.000027092 0.000041254
6 1 -0.000015498 -0.000027716 -0.000040900
7 7 0.000048026 -0.000010386 -0.000007329
8 5 -0.000053403 0.000008626 -0.000002496
-------------------------------------------------------------------
Cartesian Forces: Max 0.000053403 RMS 0.000030063
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=-5.18567039D-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=-5.742833D-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 -1.134639 -0.504498 0.000006
2 1 0 -1.134659 -1.956774 -0.838517
3 1 0 -1.134594 -1.956837 0.838437
4 1 0 1.208897 -2.643378 0.000091
5 1 0 1.208774 -0.887221 -1.013951
6 1 0 1.208771 -0.887117 1.013902
7 7 0 -0.789977 -1.472689 -0.000017
8 5 0 0.895418 -1.472616 -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 3.172849 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 0.932244 0.261439
2 1 0 -1.088577 -0.239710 -0.938040
3 1 0 -1.088481 -0.692526 0.676622
4 1 0 1.254959 -1.127333 -0.316023
5 1 0 1.254908 0.837385 -0.818268
6 1 0 1.254942 0.289991 1.134307
7 7 0 -0.743855 -0.000001 0.000007
8 5 0 0.941540 -0.000008 -0.000016
---------------------------------------------------------------------
Rotational constants (GHZ): 72.4175929 17.2281432 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): <R**2>= 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= 1.0330 ZZZ= -1.1073 XYY= -8.4966
XXY= -0.0002 XXZ= -0.0003 XZZ= -8.4967 YZZ= -1.0331
YYZ= 1.1076 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= -0.6412 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= 4.013761117959D+01 E-N=-2.712107525078D+02 KE= 8.184161040413D+01
1|1|UNPC-CHWS-132|FOpt|RB3LYP|3-21G|B1H6N1|KA1510|22-Feb-2013|0||# opt
b3lyp/3-21g geom=connectivity||NH3BH3 Optimizaton 3-21G||0,1|H,-1.134
6393665,-0.5044983261,0.0000055563|H,-1.1346586478,-1.9567740844,-0.83
85169523|H,-1.1345944569,-1.9568367114,0.838437319|H,1.2088969691,-2.6
433777178,0.0000910156|H,1.2087741642,-0.8872205167,-1.0139511839|H,1.
2087706349,-0.887117072,1.0139021361|N,-0.7899770922,-1.4726890078,-0.
0000174417|B,0.8954177552,-1.4726155638,-0.0000064491||Version=EM64W-G
09RevC.01|State=1-A|HF=-82.7666184|RMSD=1.717e-009|RMSF=3.006e-005|Dip
ole=-2.2988611,-0.0001291,-0.0000196|Quadrupole=-0.2855048,0.1428178,0
.142687,-0.0000142,0.0000779,-0.0000585|PG=C01 [X(B1H6N1)]||@
DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 16:54:02 2013.