Entering Gaussian System, Link 0=g16
Input=1.3.com
Output=1.3.log
Initial command:
/home/user/g16/l1.exe "/home/user/MD/TaskServer/Tasks/172.16.0.65-32000-task00034/Gau-44080.inp" -scrdir="/home/user/MD/TaskServer/Tasks/172.16.0.65-32000-task00034/"
Entering Link 1 = /home/user/g16/l1.exe PID= 44081.
Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 16, 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,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
******************************************
Gaussian 16: ES64L-G16RevC.01 3-Jul-2019
21-Dec-2025
******************************************
%Chk=gaussian
%NProcShared=7
Will use up to 7 processors via shared memory.
%Mem=20GB
-----------------------------------------------
#P M062X/6-31+G(d,p) INTEGRAL=GRID=FINEGRID OPT
-----------------------------------------------
1/18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-55,75=-4/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=111,11=2,25=1,30=1,71=1,74=-55,75=-4/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Sun Dec 21 22:52:37 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l101.exe)
-----------------------------------------
Gaussian calculation from MedeA stage 1.3
-----------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Si 6.94396 6.11234 3.63695
O 7.79755 7.53698 3.71323
O 6.56419 5.70992 5.18512
C 8.29208 8.28997 2.60913
C 7.54169 5.44487 6.19491
C 5.33946 6.26957 2.70589
H 7.54507 8.3747 1.80057
H 9.21053 7.83706 2.2019
H 8.53309 9.30078 2.96829
H 7.95784 6.38749 6.58576
H 8.36417 4.82548 5.80132
H 7.04366 4.90509 7.01265
H 4.66345 6.9684 3.22312
H 4.83274 5.29607 2.63289
H 5.50357 6.63942 1.68228
N 8.06363 4.90247 3.03321
H 8.13532 4.83759 2.0056
ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
NAtoms= 17 NQM= 17 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 28 16 16 12 12 12 1 1 1 1
AtmWgt= 27.9769284 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0 1 1 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 14.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 11 12 13 14 15 16 17
IAtWgt= 1 1 1 1 1 14 1
AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 1.0078250
NucSpn= 1 1 1 1 1 2 1
AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.4037610 2.7928460
AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 7.0000000 1.0000000
Leave Link 101 at Sun Dec 21 22:52:37 2025, MaxMem= 2684354560 cpu: 0.2 elap: 0.2
(Enter /home/user/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.6625 estimate D2E/DX2 !
! R2 R(1,3) 1.6441 estimate D2E/DX2 !
! R3 R(1,6) 1.8617 estimate D2E/DX2 !
! R4 R(1,16) 1.7555 estimate D2E/DX2 !
! R5 R(2,4) 1.425 estimate D2E/DX2 !
! R6 R(3,5) 1.4302 estimate D2E/DX2 !
! R7 R(4,7) 1.1041 estimate D2E/DX2 !
! R8 R(4,8) 1.102 estimate D2E/DX2 !
! R9 R(4,9) 1.0995 estimate D2E/DX2 !
! R10 R(5,10) 1.102 estimate D2E/DX2 !
! R11 R(5,11) 1.1023 estimate D2E/DX2 !
! R12 R(5,12) 1.0991 estimate D2E/DX2 !
! R13 R(6,13) 1.1013 estimate D2E/DX2 !
! R14 R(6,14) 1.0999 estimate D2E/DX2 !
! R15 R(6,15) 1.1007 estimate D2E/DX2 !
! R16 R(16,17) 1.0321 estimate D2E/DX2 !
! A1 A(2,1,3) 106.567 estimate D2E/DX2 !
! A2 A(2,1,6) 113.1454 estimate D2E/DX2 !
! A3 A(2,1,16) 106.1931 estimate D2E/DX2 !
! A4 A(3,1,6) 107.0093 estimate D2E/DX2 !
! A5 A(3,1,16) 107.6066 estimate D2E/DX2 !
! A6 A(6,1,16) 115.8416 estimate D2E/DX2 !
! A7 A(1,2,4) 126.5437 estimate D2E/DX2 !
! A8 A(1,3,5) 123.5284 estimate D2E/DX2 !
! A9 A(2,4,7) 111.9116 estimate D2E/DX2 !
! A10 A(2,4,8) 111.0001 estimate D2E/DX2 !
! A11 A(2,4,9) 107.9856 estimate D2E/DX2 !
! A12 A(7,4,8) 108.9534 estimate D2E/DX2 !
! A13 A(7,4,9) 108.4812 estimate D2E/DX2 !
! A14 A(8,4,9) 108.4125 estimate D2E/DX2 !
! A15 A(3,5,10) 110.4866 estimate D2E/DX2 !
! A16 A(3,5,11) 111.2238 estimate D2E/DX2 !
! A17 A(3,5,12) 107.8554 estimate D2E/DX2 !
! A18 A(10,5,11) 108.9962 estimate D2E/DX2 !
! A19 A(10,5,12) 109.1048 estimate D2E/DX2 !
! A20 A(11,5,12) 109.1348 estimate D2E/DX2 !
! A21 A(1,6,13) 110.3486 estimate D2E/DX2 !
! A22 A(1,6,14) 110.8232 estimate D2E/DX2 !
! A23 A(1,6,15) 111.4056 estimate D2E/DX2 !
! A24 A(13,6,14) 108.0596 estimate D2E/DX2 !
! A25 A(13,6,15) 108.3648 estimate D2E/DX2 !
! A26 A(14,6,15) 107.7202 estimate D2E/DX2 !
! A27 A(1,16,17) 115.4683 estimate D2E/DX2 !
! D1 D(3,1,2,4) -177.5334 estimate D2E/DX2 !
! D2 D(6,1,2,4) -60.2058 estimate D2E/DX2 !
! D3 D(16,1,2,4) 67.9469 estimate D2E/DX2 !
! D4 D(2,1,3,5) -61.4392 estimate D2E/DX2 !
! D5 D(6,1,3,5) 177.2386 estimate D2E/DX2 !
! D6 D(16,1,3,5) 52.1177 estimate D2E/DX2 !
! D7 D(2,1,6,13) -63.3408 estimate D2E/DX2 !
! D8 D(2,1,6,14) 177.0027 estimate D2E/DX2 !
! D9 D(2,1,6,15) 57.0782 estimate D2E/DX2 !
! D10 D(3,1,6,13) 53.7272 estimate D2E/DX2 !
! D11 D(3,1,6,14) -65.9293 estimate D2E/DX2 !
! D12 D(3,1,6,15) 174.1462 estimate D2E/DX2 !
! D13 D(16,1,6,13) 173.7018 estimate D2E/DX2 !
! D14 D(16,1,6,14) 54.0453 estimate D2E/DX2 !
! D15 D(16,1,6,15) -65.8792 estimate D2E/DX2 !
! D16 D(2,1,16,17) -86.2943 estimate D2E/DX2 !
! D17 D(3,1,16,17) 159.8983 estimate D2E/DX2 !
! D18 D(6,1,16,17) 40.2485 estimate D2E/DX2 !
! D19 D(1,2,4,7) 43.8613 estimate D2E/DX2 !
! D20 D(1,2,4,8) -78.1037 estimate D2E/DX2 !
! D21 D(1,2,4,9) 163.1894 estimate D2E/DX2 !
! D22 D(1,3,5,10) 78.4814 estimate D2E/DX2 !
! D23 D(1,3,5,11) -42.7075 estimate D2E/DX2 !
! D24 D(1,3,5,12) -162.3468 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 77 maximum allowed number of steps= 102.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Sun Dec 21 22:52:37 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 6.943960 6.112340 3.636950
2 8 0 7.797550 7.536980 3.713230
3 8 0 6.564190 5.709920 5.185120
4 6 0 8.292080 8.289970 2.609130
5 6 0 7.541690 5.444870 6.194910
6 6 0 5.339460 6.269570 2.705890
7 1 0 7.545070 8.374700 1.800570
8 1 0 9.210530 7.837060 2.201900
9 1 0 8.533090 9.300780 2.968290
10 1 0 7.957840 6.387490 6.585760
11 1 0 8.364170 4.825480 5.801320
12 1 0 7.043660 4.905090 7.012650
13 1 0 4.663450 6.968400 3.223120
14 1 0 4.832740 5.296070 2.632890
15 1 0 5.503570 6.639420 1.682280
16 7 0 8.063630 4.902470 3.033210
17 1 0 8.135320 4.837590 2.005600
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Si 0.000000
2 O 1.662538 0.000000
3 O 1.644080 2.650620 0.000000
4 C 2.759695 1.424988 4.034599 0.000000
5 C 2.710343 3.255937 1.430187 4.638480 0.000000
6 C 1.861723 2.943343 2.821303 3.579014 4.207518
7 H 2.975214 2.103281 4.417958 1.104071 5.281490
8 H 3.189258 2.090617 4.519673 1.102050 4.944869
9 H 3.624719 2.051084 4.656735 1.099463 5.124646
10 H 3.130358 3.098136 2.088816 4.420943 1.102033
11 H 2.890935 3.468921 2.098062 4.711472 1.102284
12 H 3.586467 4.287350 2.053657 5.692711 1.099134
13 H 2.470793 3.222743 3.007662 3.910305 4.408735
14 H 2.476224 3.870260 3.111763 4.575045 4.477559
15 H 2.484607 3.192603 3.776079 3.370334 5.093595
16 N 1.755548 2.733838 2.744269 3.421577 3.250072
17 H 2.388646 3.211977 3.652226 3.508240 4.274518
6 7 8 9 10
6 C 0.000000
7 H 3.180549 0.000000
8 H 4.206687 1.795517 0.000000
9 H 4.410936 1.788121 1.785708 0.000000
10 H 4.682223 5.197829 4.784215 4.680199 0.000000
11 H 4.562450 5.410535 4.768833 5.299330 1.794527
12 H 4.828487 6.281352 6.036149 6.156082 1.793173
13 H 1.101308 3.507857 4.740611 4.525378 4.743186
14 H 1.099907 4.186580 5.080101 5.462855 5.155834
15 H 1.100681 2.681960 3.930127 4.232570 5.489174
16 N 3.065486 3.720845 3.258569 4.423770 3.851894
17 H 3.218355 3.591877 3.192402 4.583128 4.838549
11 12 13 14 15
11 H 0.000000
12 H 1.793713 0.000000
13 H 4.993451 4.927797 0.000000
14 H 4.767746 4.921720 1.781493 0.000000
15 H 5.332907 5.813142 1.785558 1.777150 0.000000
16 N 2.785442 4.108076 3.983134 3.279303 3.375784
17 H 3.802632 5.125117 4.251657 3.392747 3.205813
16 17
16 N 0.000000
17 H 1.032149 0.000000
Stoichiometry C3H10NO2Si(2)
Framework group C1[X(C3H10NO2Si)]
Deg. of freedom 45
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 14 0 0.008634 0.365444 0.082886
2 8 0 -0.869437 -0.947794 -0.435217
3 8 0 1.525874 0.183770 -0.523725
4 6 0 -2.252324 -1.192581 -0.193775
5 6 0 2.378077 -0.919080 -0.202939
6 6 0 -0.645861 1.984266 -0.562921
7 1 0 -2.863375 -0.285015 -0.341807
8 1 0 -2.413921 -1.570014 0.828940
9 1 0 -2.590399 -1.960141 -0.904673
10 1 0 2.085758 -1.812461 -0.778177
11 1 0 2.336671 -1.155633 0.872867
12 1 0 3.406649 -0.639281 -0.470983
13 1 0 -0.569295 2.017555 -1.661060
14 1 0 -0.071201 2.828893 -0.155288
15 1 0 -1.700508 2.131043 -0.284218
16 7 0 0.114783 0.225151 1.829596
17 1 0 -0.675583 0.629343 2.356172
---------------------------------------------------------------------
Rotational constants (GHZ): 2.6154699 1.6821044 1.4362191
Leave Link 202 at Sun Dec 21 22:52:37 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l301.exe)
Standard basis: 6-31+G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 187 symmetry adapted cartesian basis functions of A symmetry.
There are 187 symmetry adapted basis functions of A symmetry.
187 basis functions, 318 primitive gaussians, 187 cartesian basis functions
33 alpha electrons 32 beta electrons
nuclear repulsion energy 409.6932657700 Hartrees.
IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Sun Dec 21 22:52:37 2025, MaxMem= 2684354560 cpu: 0.1 elap: 0.0
(Enter /home/user/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 187 RedAO= T EigKep= 3.60D-04 NBF= 187
NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 4 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 187 187 187 187 187 MxSgAt= 17 MxSgA2= 17.
Leave Link 302 at Sun Dec 21 22:52:37 2025, MaxMem= 2684354560 cpu: 0.5 elap: 0.1
(Enter /home/user/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sun Dec 21 22:52:37 2025, MaxMem= 2684354560 cpu: 0.1 elap: 0.0
(Enter /home/user/g16/l401.exe)
ExpMin= 3.31D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -614.603044778322
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000
Leave Link 401 at Sun Dec 21 22:52:38 2025, MaxMem= 2684354560 cpu: 4.2 elap: 0.6
(Enter /home/user/g16/l502.exe)
Keep R1 and R2 ints in memory in canonical form, NReq=316091186.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 2684354560 LenX= 2375277192 LenY= 2375241782
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.
Cycle 1 Pass 1 IDiag 1:
E= -614.673257462487
DIIS: error= 2.22D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -614.673257462487 IErMin= 1 ErrMin= 2.22D-02
ErrMax= 2.22D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D+00 BMatP= 1.05D+00
IDIUse=3 WtCom= 7.78D-01 WtEn= 2.22D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.388 Goal= None Shift= 0.000
Gap= 0.257 Goal= None Shift= 0.000
GapD= 0.257 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.47D-03 MaxDP=2.02D-01 OVMax= 1.47D-01
Cycle 2 Pass 1 IDiag 1:
E= -614.786253862420 Delta-E= -0.112996399933 Rises=F Damp=T
DIIS: error= 8.38D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -614.786253862420 IErMin= 2 ErrMin= 8.38D-03
ErrMax= 8.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-02 BMatP= 1.05D+00
IDIUse=3 WtCom= 9.16D-01 WtEn= 8.38D-02
Coeff-Com: -0.785D-01 0.108D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.719D-01 0.107D+01
Gap= 0.367 Goal= None Shift= 0.000
Gap= 0.262 Goal= None Shift= 0.000
RMSDP=1.11D-03 MaxDP=4.07D-02 DE=-1.13D-01 OVMax= 8.07D-02
Cycle 3 Pass 1 IDiag 1:
E= -614.892757205187 Delta-E= -0.106503342767 Rises=F Damp=F
DIIS: error= 3.21D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -614.892757205187 IErMin= 3 ErrMin= 3.21D-03
ErrMax= 3.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-02 BMatP= 7.29D-02
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02
Coeff-Com: -0.727D-01 0.357D+00 0.716D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.703D-01 0.345D+00 0.725D+00
Gap= 0.352 Goal= None Shift= 0.000
Gap= 0.244 Goal= None Shift= 0.000
RMSDP=5.30D-04 MaxDP=1.50D-02 DE=-1.07D-01 OVMax= 1.58D-02
Cycle 4 Pass 1 IDiag 1:
E= -614.895787109094 Delta-E= -0.003029903907 Rises=F Damp=F
DIIS: error= 1.73D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -614.895787109094 IErMin= 4 ErrMin= 1.73D-03
ErrMax= 1.73D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-03 BMatP= 2.17D-02
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02
Coeff-Com: -0.241D-01 0.564D-01 0.360D+00 0.607D+00
Coeff-En: 0.000D+00 0.000D+00 0.173D+00 0.827D+00
Coeff: -0.237D-01 0.554D-01 0.357D+00 0.611D+00
Gap= 0.348 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=1.94D-04 MaxDP=6.22D-03 DE=-3.03D-03 OVMax= 1.08D-02
Cycle 5 Pass 1 IDiag 1:
E= -614.896992358000 Delta-E= -0.001205248906 Rises=F Damp=F
DIIS: error= 2.54D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -614.896992358000 IErMin= 5 ErrMin= 2.54D-04
ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-05 BMatP= 5.63D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03
Coeff-Com: 0.113D-02-0.934D-02-0.761D-02 0.705D-01 0.945D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.113D-02-0.931D-02-0.759D-02 0.703D-01 0.945D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=5.82D-05 MaxDP=2.19D-03 DE=-1.21D-03 OVMax= 4.46D-03
Cycle 6 Pass 1 IDiag 1:
E= -614.897043008733 Delta-E= -0.000050650733 Rises=F Damp=F
DIIS: error= 1.14D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -614.897043008733 IErMin= 6 ErrMin= 1.14D-04
ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-05 BMatP= 8.47D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
Coeff-Com: 0.232D-02-0.615D-02-0.434D-01-0.544D-01 0.135D+00 0.967D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.232D-02-0.614D-02-0.434D-01-0.543D-01 0.135D+00 0.967D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=3.11D-05 MaxDP=1.23D-03 DE=-5.07D-05 OVMax= 2.86D-03
Cycle 7 Pass 1 IDiag 1:
E= -614.897053321135 Delta-E= -0.000010312402 Rises=F Damp=F
DIIS: error= 6.41D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -614.897053321135 IErMin= 7 ErrMin= 6.41D-05
ErrMax= 6.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-06 BMatP= 1.40D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.836D-03-0.109D-02-0.218D-01-0.426D-01-0.123D+00 0.511D+00
Coeff-Com: 0.677D+00
Coeff: 0.836D-03-0.109D-02-0.218D-01-0.426D-01-0.123D+00 0.511D+00
Coeff: 0.677D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=1.45D-05 MaxDP=4.37D-04 DE=-1.03D-05 OVMax= 1.35D-03
Cycle 8 Pass 1 IDiag 1:
E= -614.897056214974 Delta-E= -0.000002893840 Rises=F Damp=F
DIIS: error= 2.95D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -614.897056214974 IErMin= 8 ErrMin= 2.95D-05
ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-07 BMatP= 6.81D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.256D-03 0.835D-03 0.275D-02 0.124D-02-0.367D-01-0.383D-01
Coeff-Com: 0.109D+00 0.962D+00
Coeff: -0.256D-03 0.835D-03 0.275D-02 0.124D-02-0.367D-01-0.383D-01
Coeff: 0.109D+00 0.962D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=7.65D-06 MaxDP=2.74D-04 DE=-2.89D-06 OVMax= 1.19D-03
Cycle 9 Pass 1 IDiag 1:
E= -614.897057051928 Delta-E= -0.000000836954 Rises=F Damp=F
DIIS: error= 2.66D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -614.897057051928 IErMin= 9 ErrMin= 2.66D-05
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-07 BMatP= 5.84D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.293D-03 0.600D-03 0.628D-02 0.105D-01 0.126D-01-0.132D+00
Coeff-Com: -0.120D+00 0.395D+00 0.827D+00
Coeff: -0.293D-03 0.600D-03 0.628D-02 0.105D-01 0.126D-01-0.132D+00
Coeff: -0.120D+00 0.395D+00 0.827D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=5.67D-06 MaxDP=2.46D-04 DE=-8.37D-07 OVMax= 9.91D-04
Cycle 10 Pass 1 IDiag 1:
E= -614.897057601736 Delta-E= -0.000000549808 Rises=F Damp=F
DIIS: error= 2.27D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -614.897057601736 IErMin=10 ErrMin= 2.27D-05
ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 2.98D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.147D-03-0.402D-03-0.174D-02-0.135D-02 0.109D-01 0.308D-01
Coeff-Com: -0.271D-01-0.339D+00-0.114D+00 0.144D+01
Coeff: 0.147D-03-0.402D-03-0.174D-02-0.135D-02 0.109D-01 0.308D-01
Coeff: -0.271D-01-0.339D+00-0.114D+00 0.144D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=6.74D-06 MaxDP=3.18D-04 DE=-5.50D-07 OVMax= 1.33D-03
Cycle 11 Pass 1 IDiag 1:
E= -614.897058172454 Delta-E= -0.000000570717 Rises=F Damp=F
DIIS: error= 1.60D-05 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -614.897058172454 IErMin=11 ErrMin= 1.60D-05
ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 1.31D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.205D-03-0.395D-03-0.471D-02-0.754D-02-0.924D-02 0.969D-01
Coeff-Com: 0.855D-01-0.286D+00-0.632D+00 0.600D-01 0.170D+01
Coeff: 0.205D-03-0.395D-03-0.471D-02-0.754D-02-0.924D-02 0.969D-01
Coeff: 0.855D-01-0.286D+00-0.632D+00 0.600D-01 0.170D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=9.49D-06 MaxDP=4.63D-04 DE=-5.71D-07 OVMax= 1.87D-03
Cycle 12 Pass 1 IDiag 1:
E= -614.897058705739 Delta-E= -0.000000533285 Rises=F Damp=F
DIIS: error= 8.65D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -614.897058705739 IErMin=12 ErrMin= 8.65D-06
ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-08 BMatP= 7.85D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.575D-04 0.170D-03-0.127D-03-0.111D-02-0.972D-02 0.454D-02
Coeff-Com: 0.395D-01 0.153D+00-0.875D-01-0.923D+00 0.417D+00 0.141D+01
Coeff: -0.575D-04 0.170D-03-0.127D-03-0.111D-02-0.972D-02 0.454D-02
Coeff: 0.395D-01 0.153D+00-0.875D-01-0.923D+00 0.417D+00 0.141D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=8.10D-06 MaxDP=4.01D-04 DE=-5.33D-07 OVMax= 1.61D-03
Cycle 13 Pass 1 IDiag 1:
E= -614.897058910141 Delta-E= -0.000000204402 Rises=F Damp=F
DIIS: error= 2.07D-06 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -614.897058910141 IErMin=13 ErrMin= 2.07D-06
ErrMax= 2.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-09 BMatP= 2.82D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.652D-04 0.145D-03 0.109D-02 0.148D-02-0.393D-03-0.224D-01
Coeff-Com: -0.108D-01 0.111D+00 0.137D+00-0.268D+00-0.323D+00 0.427D+00
Coeff-Com: 0.947D+00
Coeff: -0.652D-04 0.145D-03 0.109D-02 0.148D-02-0.393D-03-0.224D-01
Coeff: -0.108D-01 0.111D+00 0.137D+00-0.268D+00-0.323D+00 0.427D+00
Coeff: 0.947D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=2.28D-06 MaxDP=1.16D-04 DE=-2.04D-07 OVMax= 4.42D-04
Cycle 14 Pass 1 IDiag 1:
E= -614.897058924845 Delta-E= -0.000000014704 Rises=F Damp=F
DIIS: error= 7.70D-07 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -614.897058924845 IErMin=14 ErrMin= 7.70D-07
ErrMax= 7.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-10 BMatP= 4.77D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.608D-05-0.183D-04 0.996D-04 0.280D-03 0.148D-02-0.202D-02
Coeff-Com: -0.671D-02-0.198D-01 0.291D-01 0.138D+00-0.107D+00-0.192D+00
Coeff-Com: 0.955D-01 0.106D+01
Coeff: 0.608D-05-0.183D-04 0.996D-04 0.280D-03 0.148D-02-0.202D-02
Coeff: -0.671D-02-0.198D-01 0.291D-01 0.138D+00-0.107D+00-0.192D+00
Coeff: 0.955D-01 0.106D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=4.28D-07 MaxDP=2.08D-05 DE=-1.47D-08 OVMax= 6.58D-05
Cycle 15 Pass 1 IDiag 1:
E= -614.897058925619 Delta-E= -0.000000000774 Rises=F Damp=F
DIIS: error= 3.82D-07 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -614.897058925619 IErMin=15 ErrMin= 3.82D-07
ErrMax= 3.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-11 BMatP= 5.33D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.994D-05-0.230D-04-0.131D-03-0.172D-03 0.197D-03 0.252D-02
Coeff-Com: 0.102D-02-0.167D-01-0.129D-01 0.501D-01 0.298D-01-0.816D-01
Coeff-Com: -0.110D+00 0.116D+00 0.102D+01
Coeff: 0.994D-05-0.230D-04-0.131D-03-0.172D-03 0.197D-03 0.252D-02
Coeff: 0.102D-02-0.167D-01-0.129D-01 0.501D-01 0.298D-01-0.816D-01
Coeff: -0.110D+00 0.116D+00 0.102D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=1.05D-07 MaxDP=4.05D-06 DE=-7.74D-10 OVMax= 8.31D-06
Cycle 16 Pass 1 IDiag 1:
E= -614.897058925725 Delta-E= -0.000000000106 Rises=F Damp=F
DIIS: error= 1.78D-07 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -614.897058925725 IErMin=16 ErrMin= 1.78D-07
ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-11 BMatP= 7.64D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.604D-06 0.203D-05-0.173D-04-0.446D-04-0.175D-03 0.356D-03
Coeff-Com: 0.109D-02 0.190D-02-0.475D-02-0.179D-01 0.185D-01 0.232D-01
Coeff-Com: -0.161D-01-0.162D+00 0.170D-01 0.114D+01
Coeff: -0.604D-06 0.203D-05-0.173D-04-0.446D-04-0.175D-03 0.356D-03
Coeff: 0.109D-02 0.190D-02-0.475D-02-0.179D-01 0.185D-01 0.232D-01
Coeff: -0.161D-01-0.162D+00 0.170D-01 0.114D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=3.72D-08 MaxDP=1.53D-06 DE=-1.06D-10 OVMax= 3.49D-06
Cycle 17 Pass 1 IDiag 1:
E= -614.897058925714 Delta-E= 0.000000000011 Rises=F Damp=F
DIIS: error= 5.78D-08 at cycle 17 NSaved= 17.
NSaved=17 IEnMin=16 EnMin= -614.897058925725 IErMin=17 ErrMin= 5.78D-08
ErrMax= 5.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.10D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.120D-05 0.260D-05 0.160D-04 0.237D-04-0.150D-04-0.327D-03
Coeff-Com: -0.186D-03 0.190D-02 0.213D-02-0.509D-02-0.554D-02 0.890D-02
Coeff-Com: 0.167D-01-0.501D-02-0.138D+00-0.723D-01 0.120D+01
Coeff: -0.120D-05 0.260D-05 0.160D-04 0.237D-04-0.150D-04-0.327D-03
Coeff: -0.186D-03 0.190D-02 0.213D-02-0.509D-02-0.554D-02 0.890D-02
Coeff: 0.167D-01-0.501D-02-0.138D+00-0.723D-01 0.120D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=1.41D-08 MaxDP=5.60D-07 DE= 1.09D-11 OVMax= 1.19D-06
Cycle 18 Pass 1 IDiag 1:
E= -614.897058925755 Delta-E= -0.000000000041 Rises=F Damp=F
DIIS: error= 1.32D-08 at cycle 18 NSaved= 18.
NSaved=18 IEnMin=18 EnMin= -614.897058925755 IErMin=18 ErrMin= 1.32D-08
ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 1.21D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.231D-06 0.474D-06 0.494D-05 0.852D-05 0.799D-05-0.101D-03
Coeff-Com: -0.123D-03 0.281D-03 0.910D-03 0.234D-03-0.286D-02 0.311D-03
Coeff-Com: 0.525D-02 0.123D-01-0.335D-01-0.113D+00 0.266D+00 0.864D+00
Coeff: -0.231D-06 0.474D-06 0.494D-05 0.852D-05 0.799D-05-0.101D-03
Coeff: -0.123D-03 0.281D-03 0.910D-03 0.234D-03-0.286D-02 0.311D-03
Coeff: 0.525D-02 0.123D-01-0.335D-01-0.113D+00 0.266D+00 0.864D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=3.20D-09 MaxDP=1.09D-07 DE=-4.09D-11 OVMax= 2.29D-07
SCF Done: E(UM062X) = -614.897058926 A.U. after 18 cycles
NFock= 18 Conv=0.32D-08 -V/T= 2.0065
= 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018
= 0.00000000000
KE= 6.108989462145D+02 PE=-2.268895497071D+03 EE= 6.334062261604D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7535, after 0.7500
Leave Link 502 at Sun Dec 21 22:53:00 2025, MaxMem= 2684354560 cpu: 133.9 elap: 22.1
(Enter /home/user/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF Density.
**********************************************************************
Orbital symmetries:
Alpha Orbitals:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Beta Orbitals:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 2-A.
Alpha occ. eigenvalues -- -67.06987 -19.64560 -19.63654 -14.78269 -10.60664
Alpha occ. eigenvalues -- -10.58852 -10.53516 -5.59222 -3.90340 -3.90279
Alpha occ. eigenvalues -- -3.90160 -1.13958 -1.11773 -0.94174 -0.80036
Alpha occ. eigenvalues -- -0.78229 -0.76449 -0.60908 -0.55847 -0.54072
Alpha occ. eigenvalues -- -0.53074 -0.51855 -0.50492 -0.49722 -0.47329
Alpha occ. eigenvalues -- -0.46806 -0.43870 -0.40822 -0.38333 -0.37653
Alpha occ. eigenvalues -- -0.36795 -0.35257 -0.34794
Alpha virt. eigenvalues -- -0.00238 0.02629 0.02779 0.03247 0.05316
Alpha virt. eigenvalues -- 0.05984 0.06649 0.07295 0.07709 0.09076
Alpha virt. eigenvalues -- 0.09565 0.10118 0.11175 0.11646 0.13284
Alpha virt. eigenvalues -- 0.14492 0.14785 0.15626 0.17770 0.18348
Alpha virt. eigenvalues -- 0.19386 0.19846 0.20342 0.21270 0.22835
Alpha virt. eigenvalues -- 0.23773 0.25115 0.25395 0.25795 0.26404
Alpha virt. eigenvalues -- 0.27368 0.29964 0.30967 0.31130 0.32444
Alpha virt. eigenvalues -- 0.33360 0.34227 0.35186 0.36558 0.37825
Alpha virt. eigenvalues -- 0.38960 0.40316 0.40414 0.45266 0.50210
Alpha virt. eigenvalues -- 0.51122 0.53679 0.60740 0.66528 0.68602
Alpha virt. eigenvalues -- 0.71233 0.72225 0.74018 0.77027 0.78194
Alpha virt. eigenvalues -- 0.80194 0.81076 0.84798 0.85355 0.93440
Alpha virt. eigenvalues -- 0.94303 0.96661 0.97704 0.98589 0.99655
Alpha virt. eigenvalues -- 1.01500 1.02678 1.04502 1.06932 1.07779
Alpha virt. eigenvalues -- 1.09485 1.12597 1.15545 1.18209 1.18677
Alpha virt. eigenvalues -- 1.27107 1.29553 1.30836 1.31134 1.34316
Alpha virt. eigenvalues -- 1.38919 1.40021 1.44883 1.47409 1.49827
Alpha virt. eigenvalues -- 1.51600 1.52889 1.58748 1.60551 1.61848
Alpha virt. eigenvalues -- 1.66683 1.68778 1.71336 1.75449 1.80031
Alpha virt. eigenvalues -- 1.86386 1.93820 1.97580 2.00070 2.02362
Alpha virt. eigenvalues -- 2.03316 2.04555 2.07136 2.08200 2.09125
Alpha virt. eigenvalues -- 2.09363 2.10768 2.14740 2.15669 2.16007
Alpha virt. eigenvalues -- 2.17425 2.17836 2.18942 2.20615 2.26437
Alpha virt. eigenvalues -- 2.38276 2.39482 2.40318 2.48934 2.54674
Alpha virt. eigenvalues -- 2.55051 2.59030 2.61170 2.63031 2.63879
Alpha virt. eigenvalues -- 2.65714 2.67510 2.69653 2.73129 2.82226
Alpha virt. eigenvalues -- 2.82687 2.84905 2.86127 2.87086 2.89272
Alpha virt. eigenvalues -- 2.96191 2.99883 3.09491 3.18483 3.20213
Alpha virt. eigenvalues -- 3.22523 3.32595 3.39949 3.41077 3.41565
Alpha virt. eigenvalues -- 3.42432 3.42990 3.43997 4.05404 4.20392
Alpha virt. eigenvalues -- 4.31861 4.49494 4.58010 4.59520
Beta occ. eigenvalues -- -67.07006 -19.64470 -19.63632 -14.77266 -10.60664
Beta occ. eigenvalues -- -10.58854 -10.53510 -5.59242 -3.90352 -3.90309
Beta occ. eigenvalues -- -3.90181 -1.13739 -1.11642 -0.88309 -0.79835
Beta occ. eigenvalues -- -0.78169 -0.76434 -0.60497 -0.55512 -0.53497
Beta occ. eigenvalues -- -0.52900 -0.51598 -0.50355 -0.49060 -0.47011
Beta occ. eigenvalues -- -0.46766 -0.43247 -0.38194 -0.38074 -0.36915
Beta occ. eigenvalues -- -0.35590 -0.33005
Beta virt. eigenvalues -- -0.08420 -0.00270 0.02614 0.02787 0.03213
Beta virt. eigenvalues -- 0.05391 0.05964 0.06733 0.07310 0.07561
Beta virt. eigenvalues -- 0.09067 0.09751 0.10125 0.11324 0.11692
Beta virt. eigenvalues -- 0.13107 0.14528 0.14711 0.15188 0.17029
Beta virt. eigenvalues -- 0.18330 0.19460 0.19897 0.20575 0.21368
Beta virt. eigenvalues -- 0.22989 0.23772 0.24990 0.25410 0.25695
Beta virt. eigenvalues -- 0.26160 0.26730 0.29828 0.31006 0.31153
Beta virt. eigenvalues -- 0.32447 0.33313 0.34214 0.35130 0.36579
Beta virt. eigenvalues -- 0.37961 0.39007 0.40034 0.40624 0.45245
Beta virt. eigenvalues -- 0.50258 0.50635 0.53925 0.61044 0.66519
Beta virt. eigenvalues -- 0.68654 0.71256 0.72232 0.73991 0.77019
Beta virt. eigenvalues -- 0.78198 0.80324 0.81045 0.84878 0.85434
Beta virt. eigenvalues -- 0.93868 0.94628 0.96830 0.98417 0.99092
Beta virt. eigenvalues -- 1.01255 1.01941 1.03219 1.05356 1.07451
Beta virt. eigenvalues -- 1.08753 1.10556 1.12742 1.15828 1.18667
Beta virt. eigenvalues -- 1.18835 1.27219 1.29713 1.30999 1.31243
Beta virt. eigenvalues -- 1.34466 1.39291 1.40236 1.45101 1.47561
Beta virt. eigenvalues -- 1.49900 1.52209 1.53299 1.59075 1.61853
Beta virt. eigenvalues -- 1.63231 1.66943 1.69594 1.71705 1.75682
Beta virt. eigenvalues -- 1.82129 1.88020 1.94229 1.97789 2.00186
Beta virt. eigenvalues -- 2.03073 2.03408 2.04632 2.07139 2.08208
Beta virt. eigenvalues -- 2.09141 2.09446 2.10860 2.15231 2.15714
Beta virt. eigenvalues -- 2.16080 2.17512 2.17869 2.19115 2.20754
Beta virt. eigenvalues -- 2.29180 2.38502 2.39638 2.41236 2.49352
Beta virt. eigenvalues -- 2.54918 2.56609 2.59148 2.61331 2.63055
Beta virt. eigenvalues -- 2.64443 2.65796 2.67564 2.69736 2.73167
Beta virt. eigenvalues -- 2.82233 2.82686 2.84948 2.86126 2.87094
Beta virt. eigenvalues -- 2.89279 2.96231 2.99889 3.09598 3.18490
Beta virt. eigenvalues -- 3.20217 3.22526 3.34306 3.39950 3.41084
Beta virt. eigenvalues -- 3.41575 3.42446 3.43050 3.44005 4.07618
Beta virt. eigenvalues -- 4.20592 4.31855 4.49505 4.57988 4.59504
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Si 11.957516 0.121912 -0.017982 -0.005780 -0.029933 0.391748
2 O 0.121912 8.595122 0.078993 0.047404 -0.011840 -0.044038
3 O -0.017982 0.078993 8.696997 -0.007336 0.109674 -0.139862
4 C -0.005780 0.047404 -0.007336 4.975085 -0.001161 -0.008427
5 C -0.029933 -0.011840 0.109674 -0.001161 4.983439 -0.014477
6 C 0.391748 -0.044038 -0.139862 -0.008427 -0.014477 5.591483
7 H 0.012918 -0.071834 -0.000728 0.411494 -0.000344 0.002432
8 H -0.012588 -0.057171 -0.000121 0.422462 0.000140 0.000028
9 H -0.009959 -0.050429 0.000204 0.417522 0.000662 -0.000620
10 H -0.003448 0.000182 -0.050374 -0.000983 0.417011 -0.001490
11 H 0.008073 -0.002927 -0.059434 0.000318 0.414884 0.000006
12 H -0.015301 0.001627 -0.056768 0.000127 0.421061 0.000387
13 H -0.017234 -0.005605 0.000148 0.000019 -0.000070 0.386499
14 H -0.021603 0.006416 -0.004418 0.000844 -0.001199 0.387037
15 H -0.020662 0.000691 0.008243 -0.002241 0.000751 0.378569
16 N 0.126822 0.022410 0.018766 0.020379 -0.029541 -0.123266
17 H 0.036625 -0.007035 0.010342 -0.007719 0.002336 -0.010039
7 8 9 10 11 12
1 Si 0.012918 -0.012588 -0.009959 -0.003448 0.008073 -0.015301
2 O -0.071834 -0.057171 -0.050429 0.000182 -0.002927 0.001627
3 O -0.000728 -0.000121 0.000204 -0.050374 -0.059434 -0.056768
4 C 0.411494 0.422462 0.417522 -0.000983 0.000318 0.000127
5 C -0.000344 0.000140 0.000662 0.417011 0.414884 0.421061
6 C 0.002432 0.000028 -0.000620 -0.001490 0.000006 0.000387
7 H 0.584680 -0.040287 -0.031023 -0.000001 -0.000000 0.000000
8 H -0.040287 0.560017 -0.032009 -0.000002 -0.000003 -0.000000
9 H -0.031023 -0.032009 0.544793 0.000001 0.000001 -0.000000
10 H -0.000001 -0.000002 0.000001 0.548423 -0.036306 -0.031701
11 H -0.000000 -0.000003 0.000001 -0.036306 0.540225 -0.029843
12 H 0.000000 -0.000000 -0.000000 -0.031701 -0.029843 0.558085
13 H -0.000023 -0.000004 0.000000 0.000001 -0.000002 0.000003
14 H -0.000040 -0.000000 0.000001 -0.000000 -0.000001 0.000004
15 H 0.000398 -0.000039 0.000019 0.000001 0.000001 -0.000000
16 N -0.003581 0.006034 -0.000254 0.000054 0.000029 0.000558
17 H -0.000025 0.000018 0.000010 0.000002 -0.000113 0.000002
13 14 15 16 17
1 Si -0.017234 -0.021603 -0.020662 0.126822 0.036625
2 O -0.005605 0.006416 0.000691 0.022410 -0.007035
3 O 0.000148 -0.004418 0.008243 0.018766 0.010342
4 C 0.000019 0.000844 -0.002241 0.020379 -0.007719
5 C -0.000070 -0.001199 0.000751 -0.029541 0.002336
6 C 0.386499 0.387037 0.378569 -0.123266 -0.010039
7 H -0.000023 -0.000040 0.000398 -0.003581 -0.000025
8 H -0.000004 -0.000000 -0.000039 0.006034 0.000018
9 H 0.000000 0.000001 0.000019 -0.000254 0.000010
10 H 0.000001 -0.000000 0.000001 0.000054 0.000002
11 H -0.000002 -0.000001 0.000001 0.000029 -0.000113
12 H 0.000003 0.000004 -0.000000 0.000558 0.000002
13 H 0.472296 -0.017526 -0.021241 0.005498 0.000001
14 H -0.017526 0.480376 -0.022125 0.000164 0.000024
15 H -0.021241 -0.022125 0.513768 -0.005162 -0.000136
16 N 0.005498 0.000164 -0.005162 7.453677 0.254867
17 H 0.000001 0.000024 -0.000136 0.254867 0.427168
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 Si 0.012874 -0.010705 -0.007722 -0.000016 -0.001189 0.009464
2 O -0.010705 0.046126 -0.002609 -0.000581 -0.001826 -0.003875
3 O -0.007722 -0.002609 0.017109 0.002504 0.000569 0.008543
4 C -0.000016 -0.000581 0.002504 0.001203 0.000922 -0.002418
5 C -0.001189 -0.001826 0.000569 0.000922 -0.001029 0.001110
6 C 0.009464 -0.003875 0.008543 -0.002418 0.001110 -0.004632
7 H -0.001310 -0.000209 -0.000084 0.000451 -0.000054 0.000300
8 H 0.003636 0.000882 -0.000006 -0.002343 0.000134 0.000012
9 H -0.001473 -0.000455 -0.000066 0.001371 -0.000100 0.000255
10 H 0.000056 -0.000773 -0.000479 0.000064 0.001149 -0.000020
11 H -0.000239 0.000493 0.000288 -0.000034 -0.000275 -0.000038
12 H 0.000004 -0.000034 -0.000067 0.000014 0.000149 -0.000061
13 H -0.000340 0.000606 -0.001748 0.000008 -0.000334 0.002683
14 H -0.001524 -0.000341 0.002136 0.000133 0.000281 -0.000181
15 H 0.000024 0.000101 -0.000070 0.000169 -0.000038 -0.000361
16 N -0.014139 0.008070 -0.013928 0.004126 0.003368 -0.006912
17 H 0.003111 -0.000782 -0.000385 0.000073 0.000020 0.000641
7 8 9 10 11 12
1 Si -0.001310 0.003636 -0.001473 0.000056 -0.000239 0.000004
2 O -0.000209 0.000882 -0.000455 -0.000773 0.000493 -0.000034
3 O -0.000084 -0.000006 -0.000066 -0.000479 0.000288 -0.000067
4 C 0.000451 -0.002343 0.001371 0.000064 -0.000034 0.000014
5 C -0.000054 0.000134 -0.000100 0.001149 -0.000275 0.000149
6 C 0.000300 0.000012 0.000255 -0.000020 -0.000038 -0.000061
7 H 0.000277 -0.000080 0.000288 -0.000000 0.000000 -0.000000
8 H -0.000080 -0.001038 0.000275 0.000000 -0.000000 0.000000
9 H 0.000288 0.000275 -0.000407 -0.000001 0.000000 -0.000000
10 H -0.000000 0.000000 -0.000001 0.000240 0.000005 0.000113
11 H 0.000000 -0.000000 0.000000 0.000005 0.000622 -0.000126
12 H -0.000000 0.000000 -0.000000 0.000113 -0.000126 0.000055
13 H 0.000011 -0.000000 0.000000 -0.000000 0.000000 -0.000000
14 H -0.000004 0.000000 -0.000000 0.000000 -0.000000 0.000000
15 H -0.000017 0.000003 -0.000002 0.000000 -0.000000 0.000000
16 N 0.000073 -0.001547 0.000057 -0.000047 -0.000107 0.000003
17 H -0.000012 0.000048 -0.000002 0.000000 0.000002 -0.000000
13 14 15 16 17
1 Si -0.000340 -0.001524 0.000024 -0.014139 0.003111
2 O 0.000606 -0.000341 0.000101 0.008070 -0.000782
3 O -0.001748 0.002136 -0.000070 -0.013928 -0.000385
4 C 0.000008 0.000133 0.000169 0.004126 0.000073
5 C -0.000334 0.000281 -0.000038 0.003368 0.000020
6 C 0.002683 -0.000181 -0.000361 -0.006912 0.000641
7 H 0.000011 -0.000004 -0.000017 0.000073 -0.000012
8 H -0.000000 0.000000 0.000003 -0.001547 0.000048
9 H 0.000000 -0.000000 -0.000002 0.000057 -0.000002
10 H -0.000000 0.000000 0.000000 -0.000047 0.000000
11 H 0.000000 -0.000000 -0.000000 -0.000107 0.000002
12 H -0.000000 0.000000 0.000000 0.000003 -0.000000
13 H -0.000422 -0.000156 -0.000085 0.000304 -0.000004
14 H -0.000156 0.002019 -0.000015 -0.001565 0.000029
15 H -0.000085 -0.000015 -0.000406 0.000683 -0.000008
16 N 0.000304 -0.001565 0.000683 1.029413 -0.010673
17 H -0.000004 0.000029 -0.000008 -0.010673 -0.032448
Mulliken charges and spin densities:
1 2
1 Si 1.498875 -0.009487
2 O -0.623880 0.034087
3 O -0.586344 0.003985
4 C -0.262008 0.005645
5 C -0.261392 0.002856
6 C -0.795972 0.004511
7 H 0.135962 -0.000368
8 H 0.153524 -0.000023
9 H 0.161082 -0.000258
10 H 0.158631 0.000307
11 H 0.165093 0.000589
12 H 0.151759 0.000051
13 H 0.197240 0.000524
14 H 0.192049 0.000812
15 H 0.169164 -0.000022
16 N -0.747455 0.997178
17 H 0.293671 -0.040389
Sum of Mulliken charges = -0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 1.498875 -0.009487
2 O -0.623880 0.034087
3 O -0.586344 0.003985
4 C 0.188559 0.004996
5 C 0.214092 0.003803
6 C -0.237519 0.005825
16 N -0.453783 0.956789
Electronic spatial extent (au): = 1016.6551
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -2.4006 Y= 0.4891 Z= 0.4654 Tot= 2.4937
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -44.9170 YY= -49.1301 ZZ= -53.1744
XY= -1.7724 XZ= -2.2493 YZ= 1.5047
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.1568 YY= -0.0562 ZZ= -4.1006
XY= -1.7724 XZ= -2.2493 YZ= 1.5047
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.2064 YYY= -3.3142 ZZZ= -5.5066 XYY= 0.0262
XXY= -12.3514 XXZ= 0.0264 XZZ= -9.1510 YZZ= 3.0118
YYZ= 0.5460 XYZ= -0.3258
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -653.9162 YYYY= -420.7507 ZZZZ= -256.5544 XXXY= 1.8336
XXXZ= -3.6911 YYYX= 14.2084 YYYZ= 10.3841 ZZZX= -22.3759
ZZZY= 10.4258 XXYY= -177.3088 XXZZ= -160.3987 YYZZ= -107.9439
XXYZ= 6.7640 YYXZ= -0.7928 ZZXY= -0.7898
N-N= 4.096932657700D+02 E-N=-2.268895497200D+03 KE= 6.108989462145D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) -0.03627 32.23097 11.50081 10.75110
2 O(17) 0.01289 -7.81111 -2.78720 -2.60550
3 O(17) 0.00169 -1.02198 -0.36467 -0.34090
4 C(13) 0.00026 0.28817 0.10282 0.09612
5 C(13) -0.00082 -0.91701 -0.32721 -0.30588
6 C(13) 0.00212 2.38592 0.85136 0.79586
7 H(1) -0.00002 -0.07157 -0.02554 -0.02387
8 H(1) -0.00003 -0.14024 -0.05004 -0.04678
9 H(1) -0.00001 -0.05318 -0.01897 -0.01774
10 H(1) 0.00010 0.44734 0.15962 0.14922
11 H(1) 0.00027 1.21465 0.43342 0.40516
12 H(1) 0.00001 0.05412 0.01931 0.01805
13 H(1) 0.00070 3.13479 1.11857 1.04565
14 H(1) 0.00034 1.51064 0.53903 0.50389
15 H(1) -0.00001 -0.03740 -0.01335 -0.01248
16 N(14) 0.17911 57.87182 20.65011 19.30396
17 H(1) -0.01432 -64.01857 -22.84342 -21.35430
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.000077 -0.001877 0.001953
2 Atom -0.069558 -0.062324 0.131882
3 Atom -0.019987 -0.006408 0.026395
4 Atom 0.003205 -0.003026 -0.000179
5 Atom 0.002139 -0.001983 -0.000155
6 Atom -0.003182 -0.001825 0.005008
7 Atom 0.003212 -0.002919 -0.000293
8 Atom 0.004273 -0.001222 -0.003051
9 Atom 0.000711 -0.000698 -0.000013
10 Atom -0.000160 -0.000409 0.000569
11 Atom 0.005621 -0.001276 -0.004345
12 Atom 0.002001 -0.001677 -0.000324
13 Atom -0.002183 -0.001156 0.003339
14 Atom -0.004564 0.004349 0.000215
15 Atom -0.000088 -0.000381 0.000469
16 Atom -0.275716 1.187750 -0.912034
17 Atom 0.042635 -0.006673 -0.035962
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.003085 0.010275 0.002029
2 Atom 0.012342 0.045273 0.059967
3 Atom 0.006127 0.007383 0.031847
4 Atom 0.003580 0.004578 0.002079
5 Atom -0.003001 -0.004899 0.002614
6 Atom -0.004638 0.007724 -0.008370
7 Atom 0.000314 0.003845 0.000545
8 Atom 0.006077 0.002990 0.002161
9 Atom 0.002104 0.002134 0.001715
10 Atom -0.002085 -0.002601 0.002463
11 Atom -0.006643 -0.004492 0.002766
12 Atom -0.001166 -0.002585 0.000790
13 Atom -0.000615 0.000723 -0.002552
14 Atom -0.000372 0.000833 -0.005723
15 Atom -0.003168 0.003417 -0.003658
16 Atom 1.163923 0.092334 0.144480
17 Atom -0.027644 -0.081861 0.046365
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.0095 1.009 0.360 0.336 0.7496 -0.1305 -0.6489
1 Si(29) Bbb -0.0027 0.283 0.101 0.094 -0.0677 0.9601 -0.2712
Bcc 0.0122 -1.292 -0.461 -0.431 0.6584 0.2472 0.7109
Baa -0.0798 5.772 2.060 1.925 0.6415 0.6910 -0.3330
2 O(17) Bbb -0.0788 5.701 2.034 1.902 0.7402 -0.6717 0.0321
Bcc 0.1586 -11.473 -4.094 -3.827 0.2015 0.2671 0.9424
Baa -0.0262 1.897 0.677 0.633 -0.2682 0.8403 -0.4711
3 O(17) Bbb -0.0209 1.515 0.541 0.505 0.9531 0.1604 -0.2566
Bcc 0.0472 -3.412 -1.218 -1.138 0.1400 0.5178 0.8440
Baa -0.0047 -0.625 -0.223 -0.208 -0.4158 0.9094 0.0029
4 C(13) Bbb -0.0033 -0.441 -0.158 -0.147 -0.4775 -0.2211 0.8504
Bcc 0.0079 1.066 0.380 0.356 0.7740 0.3522 0.5262
Baa -0.0041 -0.550 -0.196 -0.184 0.4895 -0.3117 0.8144
5 C(13) Bbb -0.0036 -0.478 -0.171 -0.159 0.4909 0.8704 0.0380
Bcc 0.0077 1.028 0.367 0.343 0.7207 -0.3812 -0.5791
Baa -0.0080 -1.067 -0.381 -0.356 0.6971 -0.3368 -0.6329
6 C(13) Bbb -0.0071 -0.955 -0.341 -0.319 0.5642 0.8024 0.1945
Bcc 0.0151 2.022 0.722 0.675 0.4423 -0.4927 0.7494
Baa -0.0032 -1.688 -0.602 -0.563 0.2745 0.8081 -0.5211
7 H(1) Bbb -0.0026 -1.365 -0.487 -0.455 -0.4714 0.5854 0.6596
Bcc 0.0057 3.052 1.089 1.018 0.8381 0.0646 0.5417
Baa -0.0052 -2.763 -0.986 -0.922 -0.4937 0.8524 -0.1719
8 H(1) Bbb -0.0041 -2.196 -0.784 -0.733 -0.3337 -0.0031 0.9427
Bcc 0.0093 4.959 1.770 1.654 0.8030 0.5228 0.2860
Baa -0.0022 -1.200 -0.428 -0.400 -0.4370 0.8650 -0.2464
9 H(1) Bbb -0.0018 -0.966 -0.345 -0.322 -0.6043 -0.0794 0.7928
Bcc 0.0041 2.167 0.773 0.723 0.6662 0.4954 0.5575
Baa -0.0024 -1.307 -0.466 -0.436 0.4029 -0.5076 0.7616
10 H(1) Bbb -0.0024 -1.266 -0.452 -0.422 0.7269 0.6831 0.0708
Bcc 0.0048 2.572 0.918 0.858 -0.5562 0.5251 0.6442
Baa -0.0061 -3.261 -1.163 -1.088 0.2516 -0.1965 0.9477
11 H(1) Bbb -0.0053 -2.834 -1.011 -0.945 0.5295 0.8476 0.0352
Bcc 0.0114 6.094 2.175 2.033 0.8102 -0.4929 -0.3173
Baa -0.0020 -1.090 -0.389 -0.364 -0.1164 0.8245 -0.5538
12 H(1) Bbb -0.0020 -1.055 -0.377 -0.352 0.5683 0.5126 0.6436
Bcc 0.0040 2.146 0.766 0.716 0.8145 -0.2398 -0.5282
Baa -0.0026 -1.370 -0.489 -0.457 0.6992 0.6835 0.2097
13 H(1) Bbb -0.0020 -1.092 -0.390 -0.364 0.7024 -0.6021 -0.3796
Bcc 0.0046 2.462 0.879 0.821 0.1332 -0.4127 0.9011
Baa -0.0048 -2.574 -0.919 -0.859 0.9078 -0.1949 -0.3715
14 H(1) Bbb -0.0036 -1.915 -0.683 -0.639 0.4151 0.5447 0.7286
Bcc 0.0084 4.489 1.602 1.497 -0.0603 0.8156 -0.5754
Baa -0.0037 -1.949 -0.695 -0.650 0.1479 0.7974 0.5851
15 H(1) Bbb -0.0032 -1.708 -0.609 -0.570 0.8170 0.2349 -0.5266
Bcc 0.0069 3.657 1.305 1.220 0.5574 -0.5559 0.6167
Baa -0.9318 -35.939 -12.824 -11.988 -0.5855 0.2694 0.7646
16 N(14) Bbb -0.9096 -35.083 -12.518 -11.702 0.6512 -0.4056 0.6415
Bcc 1.8415 71.022 25.342 23.690 0.4829 0.8735 0.0620
Baa -0.0953 -50.865 -18.150 -16.967 0.4402 -0.3045 0.8447
17 H(1) Bbb -0.0185 -9.865 -3.520 -3.291 0.4814 0.8741 0.0642
Bcc 0.1138 60.730 21.670 20.257 0.7580 -0.3784 -0.5314
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sun Dec 21 22:53:00 2025, MaxMem= 2684354560 cpu: 0.7 elap: 0.1
(Enter /home/user/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
Leave Link 701 at Sun Dec 21 22:53:00 2025, MaxMem= 2684354560 cpu: 0.3 elap: 0.1
(Enter /home/user/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Sun Dec 21 22:53:00 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Leave Link 703 at Sun Dec 21 22:53:02 2025, MaxMem= 2684354560 cpu: 10.9 elap: 1.6
(Enter /home/user/g16/l716.exe)
Dipole =-9.44472834D-01 1.92414314D-01 1.83106256D-01
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 14 -0.001507258 0.007313916 0.009582843
2 8 0.000712264 0.002709921 -0.007381852
3 8 0.004644438 -0.001755016 0.002765490
4 6 -0.000994810 -0.002331428 0.003034659
5 6 -0.000382096 0.000834270 -0.001479179
6 6 -0.001734617 0.000204212 -0.003517183
7 1 0.002394366 -0.000572358 0.003461591
8 1 -0.003515293 0.000777510 0.001719631
9 1 -0.001562248 -0.004741877 -0.001315481
10 1 -0.002602977 -0.003675236 -0.002480078
11 1 -0.003870064 0.002201318 0.000907734
12 1 0.001802722 0.002478239 -0.004095819
13 1 0.003762044 -0.003254441 -0.001835293
14 1 0.001800969 0.003452984 0.000681826
15 1 -0.000976223 -0.001015201 0.003436759
16 7 0.001888645 -0.002820831 -0.009519510
17 1 0.000140137 0.000194017 0.006033860
-------------------------------------------------------------------
Cartesian Forces: Max 0.009582843 RMS 0.003448042
Leave Link 716 at Sun Dec 21 22:53:02 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.010239885 RMS 0.002860867
Search for a local minimum.
Step number 1 out of a maximum of 77
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .28609D-02 SwitMx=.10000D-02 MixMth= 1
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.01274 0.01292 0.01361 0.02282 0.03512
Eigenvalues --- 0.03756 0.06111 0.06200 0.06854 0.08147
Eigenvalues --- 0.09994 0.10099 0.10423 0.10434 0.13301
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.19629 0.20207 0.21801 0.25000 0.25000
Eigenvalues --- 0.29956 0.33236 0.33431 0.33456 0.33458
Eigenvalues --- 0.33538 0.33607 0.33692 0.33742 0.33778
Eigenvalues --- 0.40805 0.40963 0.41718 0.42455 0.43559
RFO step: Lambda=-1.75664419D-03 EMin= 1.27404527D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02809027 RMS(Int)= 0.00023110
Iteration 2 RMS(Cart)= 0.00036775 RMS(Int)= 0.00004158
Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004158
ITry= 1 IFail=0 DXMaxC= 8.21D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.14174 -0.00513 0.00000 -0.01251 -0.01251 3.12923
R2 3.10686 -0.00406 0.00000 -0.00929 -0.00929 3.09757
R3 3.51815 -0.00189 0.00000 -0.00861 -0.00861 3.50953
R4 3.31750 0.00430 0.00000 0.01427 0.01427 3.33177
R5 2.69284 -0.01024 0.00000 -0.02444 -0.02444 2.66839
R6 2.70266 -0.00882 0.00000 -0.02144 -0.02144 2.68122
R7 2.08639 -0.00419 0.00000 -0.01255 -0.01255 2.07384
R8 2.08257 -0.00388 0.00000 -0.01154 -0.01154 2.07103
R9 2.07768 -0.00514 0.00000 -0.01515 -0.01515 2.06254
R10 2.08254 -0.00500 0.00000 -0.01487 -0.01487 2.06767
R11 2.08302 -0.00444 0.00000 -0.01323 -0.01323 2.06979
R12 2.07706 -0.00509 0.00000 -0.01498 -0.01498 2.06208
R13 2.08117 -0.00523 0.00000 -0.01551 -0.01551 2.06566
R14 2.07852 -0.00393 0.00000 -0.01161 -0.01161 2.06692
R15 2.07999 -0.00369 0.00000 -0.01092 -0.01092 2.06906
R16 1.95048 -0.00601 0.00000 -0.01410 -0.01410 1.93638
A1 1.85995 0.00099 0.00000 0.01442 0.01442 1.87437
A2 1.97476 -0.00065 0.00000 -0.00624 -0.00642 1.96834
A3 1.85342 0.00041 0.00000 -0.00433 -0.00453 1.84889
A4 1.86766 0.00093 0.00000 0.00911 0.00915 1.87682
A5 1.87809 0.00058 0.00000 0.00619 0.00625 1.88434
A6 2.02182 -0.00198 0.00000 -0.01597 -0.01606 2.00576
A7 2.20860 -0.00533 0.00000 -0.02116 -0.02116 2.18744
A8 2.15598 -0.00421 0.00000 -0.01673 -0.01673 2.13925
A9 1.95323 -0.00082 0.00000 -0.00569 -0.00571 1.94752
A10 1.93732 -0.00085 0.00000 -0.00516 -0.00517 1.93215
A11 1.88470 -0.00024 0.00000 -0.00098 -0.00099 1.88371
A12 1.90160 0.00059 0.00000 0.00274 0.00272 1.90432
A13 1.89335 0.00038 0.00000 0.00205 0.00204 1.89539
A14 1.89216 0.00102 0.00000 0.00760 0.00760 1.89976
A15 1.92836 -0.00136 0.00000 -0.00838 -0.00840 1.91996
A16 1.94122 -0.00086 0.00000 -0.00531 -0.00533 1.93589
A17 1.88243 -0.00045 0.00000 -0.00279 -0.00280 1.87963
A18 1.90234 0.00121 0.00000 0.00750 0.00748 1.90982
A19 1.90424 0.00089 0.00000 0.00553 0.00552 1.90976
A20 1.90476 0.00061 0.00000 0.00367 0.00366 1.90842
A21 1.92595 -0.00141 0.00000 -0.01047 -0.01047 1.91547
A22 1.93423 -0.00020 0.00000 -0.00096 -0.00098 1.93325
A23 1.94439 0.00097 0.00000 0.00750 0.00751 1.95190
A24 1.88600 0.00046 0.00000 -0.00005 -0.00008 1.88592
A25 1.89132 0.00018 0.00000 0.00058 0.00061 1.89193
A26 1.88007 0.00003 0.00000 0.00353 0.00352 1.88359
A27 2.01530 0.00100 0.00000 0.00617 0.00617 2.02148
D1 -3.09854 -0.00042 0.00000 -0.01220 -0.01220 -3.11074
D2 -1.05079 0.00098 0.00000 0.00461 0.00461 -1.04618
D3 1.18590 -0.00172 0.00000 -0.02382 -0.02383 1.16207
D4 -1.07232 -0.00026 0.00000 0.00157 0.00160 -1.07071
D5 3.09340 -0.00053 0.00000 -0.00375 -0.00379 3.08961
D6 0.90963 0.00095 0.00000 0.00633 0.00633 0.91596
D7 -1.10551 -0.00114 0.00000 -0.01617 -0.01610 -1.12161
D8 3.08928 -0.00067 0.00000 -0.00870 -0.00866 3.08062
D9 0.99620 -0.00122 0.00000 -0.01751 -0.01747 0.97873
D10 0.93772 0.00030 0.00000 0.00378 0.00380 0.94152
D11 -1.15068 0.00077 0.00000 0.01124 0.01124 -1.13944
D12 3.03943 0.00022 0.00000 0.00243 0.00243 3.04185
D13 3.03167 0.00048 0.00000 0.00830 0.00826 3.03993
D14 0.94327 0.00095 0.00000 0.01576 0.01570 0.95897
D15 -1.14981 0.00040 0.00000 0.00696 0.00689 -1.14292
D16 -1.50612 0.00135 0.00000 0.02016 0.02012 -1.48600
D17 2.79075 -0.00025 0.00000 0.00289 0.00288 2.79363
D18 0.70247 -0.00061 0.00000 -0.00314 -0.00309 0.69938
D19 0.76552 0.00006 0.00000 0.00824 0.00825 0.77377
D20 -1.36317 0.00048 0.00000 0.01239 0.01238 -1.35079
D21 2.84819 -0.00011 0.00000 0.00672 0.00673 2.85492
D22 1.36976 -0.00017 0.00000 -0.01194 -0.01193 1.35783
D23 -0.74539 -0.00020 0.00000 -0.01216 -0.01217 -0.75756
D24 -2.83349 -0.00015 0.00000 -0.01176 -0.01175 -2.84524
Item Value Threshold Converged?
Maximum Force 0.010240 0.000450 NO
RMS Force 0.002861 0.000300 NO
Maximum Displacement 0.082117 0.001800 NO
RMS Displacement 0.028175 0.001200 NO
Predicted change in Energy=-8.846488D-04
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Sun Dec 21 22:53:02 2025, MaxMem= 2684354560 cpu: 0.1 elap: 0.0
(Enter /home/user/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 6.943518 6.126623 3.658095
2 8 0 7.789695 7.548243 3.729149
3 8 0 6.558230 5.708360 5.195451
4 6 0 8.275884 8.265748 2.614383
5 6 0 7.540889 5.445364 6.184552
6 6 0 5.356550 6.281293 2.705903
7 1 0 7.524324 8.331246 1.817377
8 1 0 9.181646 7.794944 2.215602
9 1 0 8.520572 9.276398 2.946003
10 1 0 7.952081 6.386009 6.563112
11 1 0 8.351254 4.831362 5.777171
12 1 0 7.054864 4.907528 7.000178
13 1 0 4.682211 6.970137 3.221293
14 1 0 4.855677 5.312168 2.626869
15 1 0 5.525277 6.657072 1.691442
16 7 0 8.070514 4.923264 3.033335
17 1 0 8.148815 4.872440 2.012906
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Si 0.000000
2 O 1.655919 0.000000
3 O 1.639163 2.655507 0.000000
4 C 2.727707 1.412053 4.019015 0.000000
5 C 2.684018 3.242377 1.418840 4.608784 0.000000
6 C 1.857165 2.927865 2.823143 3.531140 4.191792
7 H 2.930177 2.082880 4.384547 1.097429 5.234578
8 H 3.142180 2.071042 4.485047 1.095942 4.895424
9 H 3.593780 2.033228 4.652064 1.091448 5.111243
10 H 3.086033 3.067328 2.067008 4.385285 1.094166
11 H 2.854804 3.448360 2.079052 4.669466 1.095285
12 H 3.559229 4.267667 2.035931 5.657184 1.091207
13 H 2.452717 3.201341 3.001471 3.868001 4.390657
14 H 2.466951 3.850133 3.106971 4.519027 4.459284
15 H 2.482037 3.173961 3.774272 3.317453 5.071387
16 N 1.763099 2.730116 2.752839 3.374892 3.237786
17 H 2.394235 3.199121 3.654766 3.448544 4.254462
6 7 8 9 10
6 C 0.000000
7 H 3.113041 0.000000
8 H 4.142813 1.786874 0.000000
9 H 4.363409 1.777533 1.779104 0.000000
10 H 4.650355 5.146739 4.732629 4.664870 0.000000
11 H 4.528051 5.349109 4.707138 5.272810 1.787167
12 H 4.817915 6.229258 5.979343 6.137724 1.783796
13 H 1.093099 3.449812 4.683656 4.486384 4.711794
14 H 1.093766 4.109962 5.004731 5.408182 5.121997
15 H 1.094902 2.610537 3.865040 4.172120 5.449405
16 N 3.052385 3.659401 3.185883 4.377209 3.822692
17 H 3.203413 3.520164 3.106260 4.517048 4.799371
11 12 13 14 15
11 H 0.000000
12 H 1.783865 0.000000
13 H 4.956687 4.915669 0.000000
14 H 4.730184 4.911821 1.769828 0.000000
15 H 5.292688 5.795103 1.774603 1.769790 0.000000
16 N 2.759692 4.094831 3.963031 3.263685 3.359315
17 H 3.769928 5.105961 4.228223 3.378620 3.189232
16 17
16 N 0.000000
17 H 1.024690 0.000000
Stoichiometry C3H10NO2Si(2)
Framework group C1[X(C3H10NO2Si)]
Deg. of freedom 45
Full point group C1 NOp 1
RotChk: IX=0 Diff= 1.60D-02
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 14 0 0.011517 0.354578 0.073194
2 8 0 -0.856182 -0.952415 -0.456841
3 8 0 1.532846 0.205368 -0.518542
4 6 0 -2.224468 -1.184306 -0.196238
5 6 0 2.374868 -0.889369 -0.193493
6 6 0 -0.671973 1.968434 -0.541111
7 1 0 -2.821504 -0.273734 -0.333198
8 1 0 -2.366801 -1.556479 0.824701
9 1 0 -2.576974 -1.940756 -0.899645
10 1 0 2.083062 -1.770833 -0.772343
11 1 0 2.319879 -1.121067 0.875592
12 1 0 3.397629 -0.608853 -0.450405
13 1 0 -0.588839 2.014167 -1.630084
14 1 0 -0.113250 2.810562 -0.122814
15 1 0 -1.725079 2.094530 -0.269307
16 7 0 0.093107 0.202075 1.827789
17 1 0 -0.704984 0.581671 2.346389
---------------------------------------------------------------------
Rotational constants (GHZ): 2.6551617 1.6952533 1.4540945
Leave Link 202 at Sun Dec 21 22:53:02 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l301.exe)
Standard basis: 6-31+G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 187 symmetry adapted cartesian basis functions of A symmetry.
There are 187 symmetry adapted basis functions of A symmetry.
187 basis functions, 318 primitive gaussians, 187 cartesian basis functions
33 alpha electrons 32 beta electrons
nuclear repulsion energy 411.7279102037 Hartrees.
IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Sun Dec 21 22:53:02 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 187 RedAO= T EigKep= 3.53D-04 NBF= 187
NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 4 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 187 187 187 187 187 MxSgAt= 17 MxSgA2= 17.
Leave Link 302 at Sun Dec 21 22:53:02 2025, MaxMem= 2684354560 cpu: 0.5 elap: 0.1
(Enter /home/user/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sun Dec 21 22:53:02 2025, MaxMem= 2684354560 cpu: 0.1 elap: 0.0
(Enter /home/user/g16/l401.exe)
Initial guess from the checkpoint file: "gaussian.chk"
B after Tr= -0.000000 0.000000 -0.000000
Rot= 0.999980 -0.004268 0.001759 -0.004297 Ang= -0.72 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017
Generating alternative initial guess.
ExpMin= 3.31D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -614.606951429842
Leave Link 401 at Sun Dec 21 22:53:03 2025, MaxMem= 2684354560 cpu: 4.4 elap: 0.7
(Enter /home/user/g16/l502.exe)
Keep R1 and R2 ints in memory in canonical form, NReq=316091186.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 2684354560 LenX= 2375277192 LenY= 2375241782
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.
Cycle 1 Pass 1 IDiag 1:
E= -614.897225667087
DIIS: error= 1.04D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -614.897225667087 IErMin= 1 ErrMin= 1.04D-03
ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 1.89D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.616 Goal= None Shift= 0.000
Gap= 0.596 Goal= None Shift= 0.000
GapD= 0.596 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=3.08D-04 MaxDP=6.40D-03 OVMax= 6.60D-03
Cycle 2 Pass 1 IDiag 1:
E= -614.897932619583 Delta-E= -0.000706952495 Rises=F Damp=F
DIIS: error= 2.48D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -614.897932619583 IErMin= 2 ErrMin= 2.48D-04
ErrMax= 2.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-04 BMatP= 1.89D-03
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.48D-03
Coeff-Com: 0.546D-01 0.945D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.545D-01 0.946D+00
Gap= 0.345 Goal= None Shift= 0.000
Gap= 0.245 Goal= None Shift= 0.000
RMSDP=6.88D-05 MaxDP=2.18D-03 DE=-7.07D-04 OVMax= 2.01D-03
Cycle 3 Pass 1 IDiag 1:
E= -614.897970570555 Delta-E= -0.000037950972 Rises=F Damp=F
DIIS: error= 1.96D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -614.897970570555 IErMin= 3 ErrMin= 1.96D-04
ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.89D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
Coeff-Com: -0.739D-01 0.436D+00 0.638D+00
Coeff-En: 0.000D+00 0.901D-01 0.910D+00
Coeff: -0.737D-01 0.435D+00 0.639D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=3.77D-05 MaxDP=7.91D-04 DE=-3.80D-05 OVMax= 1.21D-03
Cycle 4 Pass 1 IDiag 1:
E= -614.897995645722 Delta-E= -0.000025075167 Rises=F Damp=F
DIIS: error= 4.84D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -614.897995645722 IErMin= 4 ErrMin= 4.84D-05
ErrMax= 4.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-06 BMatP= 1.07D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.316D-01 0.125D+00 0.256D+00 0.651D+00
Coeff: -0.316D-01 0.125D+00 0.256D+00 0.651D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=8.13D-06 MaxDP=2.95D-04 DE=-2.51D-05 OVMax= 4.77D-04
Cycle 5 Pass 1 IDiag 1:
E= -614.897997096361 Delta-E= -0.000001450640 Rises=F Damp=F
DIIS: error= 2.54D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -614.897997096361 IErMin= 5 ErrMin= 2.54D-05
ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-07 BMatP= 5.14D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.207D-02-0.364D-01-0.236D-01 0.225D+00 0.833D+00
Coeff: 0.207D-02-0.364D-01-0.236D-01 0.225D+00 0.833D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=5.48D-06 MaxDP=2.34D-04 DE=-1.45D-06 OVMax= 6.47D-04
Cycle 6 Pass 1 IDiag 1:
E= -614.897997708251 Delta-E= -0.000000611890 Rises=F Damp=F
DIIS: error= 1.87D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -614.897997708251 IErMin= 6 ErrMin= 1.87D-05
ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 7.40D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.372D-02-0.174D-01-0.320D-01-0.591D-01 0.812D-01 0.102D+01
Coeff: 0.372D-02-0.174D-01-0.320D-01-0.591D-01 0.812D-01 0.102D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=4.11D-06 MaxDP=2.21D-04 DE=-6.12D-07 OVMax= 6.54D-04
Cycle 7 Pass 1 IDiag 1:
E= -614.897998055155 Delta-E= -0.000000346904 Rises=F Damp=F
DIIS: error= 1.69D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -614.897998055155 IErMin= 7 ErrMin= 1.69D-05
ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-08 BMatP= 1.60D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.492D-03 0.124D-01 0.546D-02-0.941D-01-0.291D+00 0.165D+00
Coeff-Com: 0.120D+01
Coeff: -0.492D-03 0.124D-01 0.546D-02-0.941D-01-0.291D+00 0.165D+00
Coeff: 0.120D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=4.64D-06 MaxDP=2.47D-04 DE=-3.47D-07 OVMax= 8.37D-04
Cycle 8 Pass 1 IDiag 1:
E= -614.897998358010 Delta-E= -0.000000302855 Rises=F Damp=F
DIIS: error= 1.27D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -614.897998358010 IErMin= 8 ErrMin= 1.27D-05
ErrMax= 1.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-08 BMatP= 8.95D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.202D-02 0.132D-01 0.179D-01-0.758D-02-0.131D+00-0.427D+00
Coeff-Com: 0.397D+00 0.114D+01
Coeff: -0.202D-02 0.132D-01 0.179D-01-0.758D-02-0.131D+00-0.427D+00
Coeff: 0.397D+00 0.114D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=4.58D-06 MaxDP=2.34D-04 DE=-3.03D-07 OVMax= 8.41D-04
Cycle 9 Pass 1 IDiag 1:
E= -614.897998569442 Delta-E= -0.000000211432 Rises=F Damp=F
DIIS: error= 9.01D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -614.897998569442 IErMin= 9 ErrMin= 9.01D-06
ErrMax= 9.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-08 BMatP= 5.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.179D-03-0.716D-02-0.215D-02 0.581D-01 0.198D+00-0.114D+00
Coeff-Com: -0.761D+00-0.313D-01 0.166D+01
Coeff: 0.179D-03-0.716D-02-0.215D-02 0.581D-01 0.198D+00-0.114D+00
Coeff: -0.761D+00-0.313D-01 0.166D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=5.24D-06 MaxDP=2.55D-04 DE=-2.11D-07 OVMax= 1.03D-03
Cycle 10 Pass 1 IDiag 1:
E= -614.897998730355 Delta-E= -0.000000160913 Rises=F Damp=F
DIIS: error= 5.03D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -614.897998730355 IErMin=10 ErrMin= 5.03D-06
ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 2.42D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.115D-02-0.106D-01-0.109D-01 0.317D-01 0.169D+00 0.179D+00
Coeff-Com: -0.578D+00-0.671D+00 0.851D+00 0.104D+01
Coeff: 0.115D-02-0.106D-01-0.109D-01 0.317D-01 0.169D+00 0.179D+00
Coeff: -0.578D+00-0.671D+00 0.851D+00 0.104D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=3.63D-06 MaxDP=1.70D-04 DE=-1.61D-07 OVMax= 7.27D-04
Cycle 11 Pass 1 IDiag 1:
E= -614.897998787398 Delta-E= -0.000000057042 Rises=F Damp=F
DIIS: error= 2.11D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -614.897998787398 IErMin=11 ErrMin= 2.11D-06
ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-09 BMatP= 1.11D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.368D-03-0.184D-02-0.341D-02-0.515D-02 0.413D-02 0.954D-01
Coeff-Com: 0.233D-01-0.267D+00-0.186D+00 0.378D+00 0.962D+00
Coeff: 0.368D-03-0.184D-02-0.341D-02-0.515D-02 0.413D-02 0.954D-01
Coeff: 0.233D-01-0.267D+00-0.186D+00 0.378D+00 0.962D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=1.73D-06 MaxDP=7.78D-05 DE=-5.70D-08 OVMax= 3.43D-04
Cycle 12 Pass 1 IDiag 1:
E= -614.897998797849 Delta-E= -0.000000010451 Rises=F Damp=F
DIIS: error= 7.99D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -614.897998797849 IErMin=12 ErrMin= 7.99D-07
ErrMax= 7.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-10 BMatP= 2.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.221D-03 0.233D-02 0.225D-02-0.883D-02-0.397D-01-0.343D-01
Coeff-Com: 0.160D+00 0.108D+00-0.250D+00-0.203D+00 0.237D+00 0.103D+01
Coeff: -0.221D-03 0.233D-02 0.225D-02-0.883D-02-0.397D-01-0.343D-01
Coeff: 0.160D+00 0.108D+00-0.250D+00-0.203D+00 0.237D+00 0.103D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=5.94D-07 MaxDP=2.56D-05 DE=-1.05D-08 OVMax= 1.21D-04
Cycle 13 Pass 1 IDiag 1:
E= -614.897998799102 Delta-E= -0.000000001254 Rises=F Damp=F
DIIS: error= 2.29D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -614.897998799102 IErMin=13 ErrMin= 2.29D-07
ErrMax= 2.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-11 BMatP= 4.42D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.377D-04 0.795D-04 0.386D-03 0.109D-02 0.323D-02-0.142D-01
Coeff-Com: -0.127D-01 0.302D-01 0.498D-01-0.501D-01-0.158D+00-0.963D-01
Coeff-Com: 0.125D+01
Coeff: -0.377D-04 0.795D-04 0.386D-03 0.109D-02 0.323D-02-0.142D-01
Coeff: -0.127D-01 0.302D-01 0.498D-01-0.501D-01-0.158D+00-0.963D-01
Coeff: 0.125D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=1.64D-07 MaxDP=6.79D-06 DE=-1.25D-09 OVMax= 3.17D-05
Cycle 14 Pass 1 IDiag 1:
E= -614.897998799208 Delta-E= -0.000000000106 Rises=F Damp=F
DIIS: error= 5.40D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -614.897998799208 IErMin=14 ErrMin= 5.40D-08
ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 3.94D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.144D-04-0.204D-03-0.138D-03 0.103D-02 0.434D-02 0.720D-03
Coeff-Com: -0.180D-01-0.615D-02 0.313D-01 0.126D-01-0.450D-01-0.111D+00
Coeff-Com: 0.195D+00 0.936D+00
Coeff: 0.144D-04-0.204D-03-0.138D-03 0.103D-02 0.434D-02 0.720D-03
Coeff: -0.180D-01-0.615D-02 0.313D-01 0.126D-01-0.450D-01-0.111D+00
Coeff: 0.195D+00 0.936D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=3.95D-08 MaxDP=1.69D-06 DE=-1.06D-10 OVMax= 7.45D-06
Cycle 15 Pass 1 IDiag 1:
E= -614.897998799207 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 1.31D-08 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=14 EnMin= -614.897998799208 IErMin=15 ErrMin= 1.31D-08
ErrMax= 1.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-13 BMatP= 3.07D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.667D-05-0.489D-04-0.668D-04 0.118D-03 0.545D-03 0.159D-02
Coeff-Com: -0.240D-02-0.412D-02 0.166D-02 0.687D-02 0.622D-02-0.123D-01
Coeff-Com: -0.768D-01 0.169D+00 0.909D+00
Coeff: 0.667D-05-0.489D-04-0.668D-04 0.118D-03 0.545D-03 0.159D-02
Coeff: -0.240D-02-0.412D-02 0.166D-02 0.687D-02 0.622D-02-0.123D-01
Coeff: -0.768D-01 0.169D+00 0.909D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=5.56D-09 MaxDP=3.25D-07 DE= 1.14D-12 OVMax= 4.74D-07
SCF Done: E(UM062X) = -614.897998799 A.U. after 15 cycles
NFock= 15 Conv=0.56D-08 -V/T= 2.0063
= 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017
= 0.00000000000
KE= 6.110737375341D+02 PE=-2.273043729825D+03 EE= 6.353440832880D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7534, after 0.7500
Leave Link 502 at Sun Dec 21 22:53:21 2025, MaxMem= 2684354560 cpu: 111.1 elap: 18.3
(Enter /home/user/g16/l701.exe)
... and contract with generalized density number 0.
Compute integral first derivatives.
Leave Link 701 at Sun Dec 21 22:53:21 2025, MaxMem= 2684354560 cpu: 0.3 elap: 0.1
(Enter /home/user/g16/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Sun Dec 21 22:53:21 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l703.exe)
Integral derivatives from FoFJK, PRISM(SPDF).
Compute integral first derivatives, UseDBF=F ICtDFT= 0.
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 2127 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Leave Link 703 at Sun Dec 21 22:53:23 2025, MaxMem= 2684354560 cpu: 10.9 elap: 1.6
(Enter /home/user/g16/l716.exe)
Dipole =-9.22862491D-01 1.79639765D-01 1.58253922D-01
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 14 -0.000183451 0.001893067 0.002604299
2 8 -0.001267958 0.000245905 0.001271175
3 8 -0.000996669 -0.000407103 -0.002250642
4 6 -0.000048610 -0.001713572 0.000688466
5 6 0.000394127 0.000526620 -0.000258360
6 6 0.000623506 -0.000502094 -0.001625037
7 1 0.000002692 0.000392477 -0.000561228
8 1 0.000319510 0.000209002 -0.000580252
9 1 0.000257849 0.000399344 -0.000524483
10 1 0.000420844 -0.000034596 0.000487105
11 1 0.000292361 -0.000355604 0.000355500
12 1 0.000332929 -0.000109400 0.000516376
13 1 -0.000151748 0.000204209 0.000324314
14 1 -0.000056663 -0.000001775 0.000198336
15 1 -0.000071299 -0.000009025 0.000270598
16 7 -0.000083951 -0.000887954 -0.001189670
17 1 0.000216532 0.000150499 0.000273502
-------------------------------------------------------------------
Cartesian Forces: Max 0.002604299 RMS 0.000796362
Leave Link 716 at Sun Dec 21 22:53:23 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
Internal Forces: Max 0.002651143 RMS 0.000593102
Search for a local minimum.
Step number 2 out of a maximum of 77
All quantities printed in internal units (Hartrees-Bohrs-Radians)
RMS Force = .59310D-03 SwitMx=.10000D-02 MixMth= 2
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -9.40D-04 DEPred=-8.85D-04 R= 1.06D+00
TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 5.0454D-01 2.7503D-01
Trust test= 1.06D+00 RLast= 9.17D-02 DXMaxT set to 3.00D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.01274 0.01283 0.01357 0.02273 0.03444
Eigenvalues --- 0.03755 0.06050 0.06242 0.06789 0.07884
Eigenvalues --- 0.10058 0.10165 0.10439 0.10482 0.13057
Eigenvalues --- 0.15835 0.16000 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16586
Eigenvalues --- 0.19470 0.19909 0.21830 0.23164 0.25049
Eigenvalues --- 0.29712 0.33264 0.33438 0.33453 0.33503
Eigenvalues --- 0.33546 0.33646 0.33703 0.33762 0.35032
Eigenvalues --- 0.40403 0.41327 0.42297 0.43237 0.46472
RFO step: Lambda=-1.47147762D-04 EMin= 1.27389552D-02
Quartic linear search produced a step of 0.05665.
Iteration 1 RMS(Cart)= 0.01254352 RMS(Int)= 0.00009332
Iteration 2 RMS(Cart)= 0.00016214 RMS(Int)= 0.00001065
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001065
ITry= 1 IFail=0 DXMaxC= 4.60D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 3.12923 -0.00077 -0.00071 -0.00231 -0.00302 3.12622
R2 3.09757 -0.00110 -0.00053 -0.00290 -0.00343 3.09414
R3 3.50953 0.00011 -0.00049 0.00031 -0.00017 3.50936
R4 3.33177 0.00091 0.00081 0.00355 0.00436 3.33614
R5 2.66839 0.00060 -0.00138 0.00090 -0.00049 2.66791
R6 2.68122 0.00178 -0.00121 0.00404 0.00283 2.68405
R7 2.07384 0.00043 -0.00071 0.00106 0.00035 2.07420
R8 2.07103 0.00038 -0.00065 0.00093 0.00027 2.07130
R9 2.06254 0.00027 -0.00086 0.00046 -0.00040 2.06214
R10 2.06767 0.00030 -0.00084 0.00057 -0.00027 2.06740
R11 2.06979 0.00029 -0.00075 0.00059 -0.00016 2.06963
R12 2.06208 0.00029 -0.00085 0.00053 -0.00032 2.06176
R13 2.06566 0.00038 -0.00088 0.00082 -0.00006 2.06560
R14 2.06692 0.00001 -0.00066 -0.00025 -0.00090 2.06601
R15 2.06906 -0.00027 -0.00062 -0.00112 -0.00174 2.06733
R16 1.93638 -0.00026 -0.00080 -0.00100 -0.00180 1.93458
A1 1.87437 0.00010 0.00082 0.00467 0.00548 1.87985
A2 1.96834 -0.00011 -0.00036 -0.00074 -0.00116 1.96718
A3 1.84889 0.00034 -0.00026 -0.00063 -0.00092 1.84796
A4 1.87682 0.00081 0.00052 0.00606 0.00657 1.88339
A5 1.88434 -0.00010 0.00035 -0.00059 -0.00021 1.88413
A6 2.00576 -0.00100 -0.00091 -0.00807 -0.00899 1.99676
A7 2.18744 -0.00265 -0.00120 -0.01170 -0.01290 2.17454
A8 2.13925 -0.00092 -0.00095 -0.00430 -0.00525 2.13400
A9 1.94752 0.00045 -0.00032 0.00275 0.00242 1.94994
A10 1.93215 0.00060 -0.00029 0.00394 0.00364 1.93579
A11 1.88371 0.00072 -0.00006 0.00476 0.00469 1.88841
A12 1.90432 -0.00058 0.00015 -0.00377 -0.00362 1.90070
A13 1.89539 -0.00065 0.00012 -0.00443 -0.00432 1.89108
A14 1.89976 -0.00058 0.00043 -0.00350 -0.00308 1.89668
A15 1.91996 0.00068 -0.00048 0.00454 0.00406 1.92402
A16 1.93589 0.00040 -0.00030 0.00259 0.00228 1.93817
A17 1.87963 0.00054 -0.00016 0.00322 0.00306 1.88269
A18 1.90982 -0.00042 0.00042 -0.00210 -0.00168 1.90814
A19 1.90976 -0.00061 0.00031 -0.00393 -0.00362 1.90613
A20 1.90842 -0.00061 0.00021 -0.00440 -0.00420 1.90422
A21 1.91547 -0.00028 -0.00059 -0.00263 -0.00323 1.91225
A22 1.93325 -0.00006 -0.00006 -0.00034 -0.00040 1.93285
A23 1.95190 0.00014 0.00043 0.00161 0.00204 1.95394
A24 1.88592 0.00004 -0.00000 -0.00076 -0.00077 1.88514
A25 1.89193 0.00007 0.00003 0.00036 0.00040 1.89233
A26 1.88359 0.00009 0.00020 0.00177 0.00196 1.88555
A27 2.02148 0.00011 0.00035 0.00083 0.00118 2.02266
D1 -3.11074 -0.00076 -0.00069 -0.01686 -0.01755 -3.12829
D2 -1.04618 0.00023 0.00026 -0.00682 -0.00655 -1.05273
D3 1.16207 -0.00086 -0.00135 -0.01805 -0.01940 1.14267
D4 -1.07071 0.00005 0.00009 0.00273 0.00284 -1.06788
D5 3.08961 -0.00033 -0.00021 -0.00243 -0.00266 3.08694
D6 0.91596 0.00044 0.00036 0.00402 0.00437 0.92033
D7 -1.12161 -0.00037 -0.00091 -0.00585 -0.00675 -1.12836
D8 3.08062 -0.00021 -0.00049 -0.00302 -0.00351 3.07711
D9 0.97873 -0.00038 -0.00099 -0.00612 -0.00710 0.97162
D10 0.94152 0.00021 0.00022 0.00338 0.00361 0.94513
D11 -1.13944 0.00037 0.00064 0.00621 0.00686 -1.13258
D12 3.04185 0.00020 0.00014 0.00311 0.00326 3.04511
D13 3.03993 0.00004 0.00047 0.00187 0.00233 3.04225
D14 0.95897 0.00020 0.00089 0.00470 0.00557 0.96455
D15 -1.14292 0.00002 0.00039 0.00160 0.00197 -1.14094
D16 -1.48600 0.00041 0.00114 0.01092 0.01205 -1.47395
D17 2.79363 0.00018 0.00016 0.00613 0.00630 2.79993
D18 0.69938 -0.00014 -0.00018 0.00401 0.00384 0.70321
D19 0.77377 0.00014 0.00047 0.00903 0.00950 0.78327
D20 -1.35079 0.00015 0.00070 0.00919 0.00989 -1.34090
D21 2.85492 0.00007 0.00038 0.00825 0.00862 2.86355
D22 1.35783 -0.00010 -0.00068 -0.01276 -0.01343 1.34439
D23 -0.75756 -0.00030 -0.00069 -0.01485 -0.01555 -0.77310
D24 -2.84524 -0.00012 -0.00067 -0.01300 -0.01366 -2.85890
Item Value Threshold Converged?
Maximum Force 0.002651 0.000450 NO
RMS Force 0.000593 0.000300 NO
Maximum Displacement 0.045960 0.001800 NO
RMS Displacement 0.012568 0.001200 NO
Predicted change in Energy=-7.792368D-05
Lowest energy point so far. Saving SCF results.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Sun Dec 21 22:53:23 2025, MaxMem= 2684354560 cpu: 0.1 elap: 0.0
(Enter /home/user/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 6.938164 6.134865 3.667068
2 8 0 7.779178 7.557598 3.739949
3 8 0 6.553382 5.704747 5.199340
4 6 0 8.271446 8.256157 2.616180
5 6 0 7.542434 5.442622 6.184441
6 6 0 5.358546 6.284343 2.702089
7 1 0 7.523306 8.315985 1.815262
8 1 0 9.175303 7.776958 2.222713
9 1 0 8.522016 9.271195 2.928773
10 1 0 7.960095 6.381246 6.560515
11 1 0 8.349354 4.824337 5.776924
12 1 0 7.063226 4.908167 7.006076
13 1 0 4.678751 6.968510 3.216469
14 1 0 4.862281 5.313737 2.618880
15 1 0 5.531462 6.664114 1.690817
16 7 0 8.069497 4.936858 3.033408
17 1 0 8.153559 4.896761 2.013915
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Si 0.000000
2 O 1.654323 0.000000
3 O 1.637350 2.658092 0.000000
4 C 2.716962 1.411796 4.016733 0.000000
5 C 2.679835 3.241098 1.420337 4.602165 0.000000
6 C 1.857073 2.925370 2.828396 3.518581 4.195788
7 H 2.920421 2.084476 4.383070 1.097617 5.229370
8 H 3.128485 2.073473 4.475359 1.096087 4.879619
9 H 3.590297 2.036229 4.663748 1.091238 5.120247
10 H 3.078487 3.061393 2.071060 4.378357 1.094023
11 H 2.856647 3.456166 2.081884 4.666236 1.095201
12 H 3.559410 4.266105 2.039307 5.651550 1.091038
13 H 2.450092 3.199016 3.007178 3.863397 4.397486
14 H 2.466219 3.847076 3.109901 4.503359 4.462405
15 H 2.482837 3.170092 3.778153 3.301274 5.072348
16 N 1.765407 2.729792 2.753092 3.351509 3.234595
17 H 2.396456 3.193651 3.655179 3.414991 4.250262
6 7 8 9 10
6 C 0.000000
7 H 3.098422 0.000000
8 H 4.126176 1.784842 0.000000
9 H 4.356628 1.774754 1.777089 0.000000
10 H 4.654556 5.143095 4.716066 4.675160 0.000000
11 H 4.531132 5.344972 4.693887 5.283590 1.785918
12 H 4.829502 6.226512 5.964176 6.147234 1.781252
13 H 1.093066 3.445369 4.675481 4.489523 4.721731
14 H 1.093288 4.091497 4.982626 5.399182 5.125672
15 H 1.093982 2.590677 3.846935 4.156058 5.449058
16 N 3.045446 3.633278 3.153760 4.359151 3.812966
17 H 3.195475 3.482496 3.063183 4.484238 4.786721
11 12 13 14 15
11 H 0.000000
12 H 1.781002 0.000000
13 H 4.962533 4.928677 0.000000
14 H 4.729950 4.925051 1.768918 0.000000
15 H 5.293540 5.803587 1.774088 1.769921 0.000000
16 N 2.760047 4.098230 3.957055 3.255780 3.350759
17 H 3.768795 5.109855 4.220494 3.372293 3.178572
16 17
16 N 0.000000
17 H 1.023738 0.000000
Stoichiometry C3H10NO2Si(2)
Framework group C1[X(C3H10NO2Si)]
Deg. of freedom 45
Full point group C1 NOp 1
RotChk: IX=0 Diff= 9.57D-03
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 14 0 0.011369 0.351703 0.067073
2 8 0 -0.847834 -0.954372 -0.473966
3 8 0 1.536723 0.219426 -0.513197
4 6 0 -2.211986 -1.187737 -0.195040
5 6 0 2.379627 -0.876349 -0.187394
6 6 0 -0.687833 1.966129 -0.527456
7 1 0 -2.813733 -0.278448 -0.320962
8 1 0 -2.343940 -1.562206 0.826609
9 1 0 -2.578517 -1.941746 -0.893557
10 1 0 2.091322 -1.760151 -0.764162
11 1 0 2.327630 -1.108355 0.881688
12 1 0 3.403325 -0.598908 -0.443194
13 1 0 -0.601493 2.023840 -1.615578
14 1 0 -0.136754 2.807827 -0.099513
15 1 0 -1.742004 2.079309 -0.257806
16 7 0 0.081452 0.189822 1.823644
17 1 0 -0.725124 0.553546 2.338600
---------------------------------------------------------------------
Rotational constants (GHZ): 2.6661224 1.6982207 1.4562236
Leave Link 202 at Sun Dec 21 22:53:23 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l301.exe)
Standard basis: 6-31+G(d,p) (6D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 187 symmetry adapted cartesian basis functions of A symmetry.
There are 187 symmetry adapted basis functions of A symmetry.
187 basis functions, 318 primitive gaussians, 187 cartesian basis functions
33 alpha electrons 32 beta electrons
nuclear repulsion energy 412.0042383361 Hartrees.
IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 4 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Sun Dec 21 22:53:23 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 187 RedAO= T EigKep= 3.54D-04 NBF= 187
NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 4 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 187 187 187 187 187 MxSgAt= 17 MxSgA2= 17.
Leave Link 302 at Sun Dec 21 22:53:23 2025, MaxMem= 2684354560 cpu: 0.5 elap: 0.1
(Enter /home/user/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sun Dec 21 22:53:23 2025, MaxMem= 2684354560 cpu: 0.0 elap: 0.0
(Enter /home/user/g16/l401.exe)
Initial guess from the checkpoint file: "gaussian.chk"
B after Tr= -0.000000 -0.000000 -0.000000
Rot= 0.999992 -0.002575 0.000957 -0.002739 Ang= -0.44 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017
Generating alternative initial guess.
ExpMin= 3.31D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -614.606713275900
Leave Link 401 at Sun Dec 21 22:53:23 2025, MaxMem= 2684354560 cpu: 4.4 elap: 0.7
(Enter /home/user/g16/l502.exe)
Keep R1 and R2 ints in memory in canonical form, NReq=316091186.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Two-electron integral symmetry not used.
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 2684354560 LenX= 2375277192 LenY= 2375241782
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.
Cycle 1 Pass 1 IDiag 1:
E= -614.897884585209
DIIS: error= 5.91D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -614.897884585209 IErMin= 1 ErrMin= 5.91D-04
ErrMax= 5.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-04 BMatP= 4.90D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.91D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.616 Goal= None Shift= 0.000
Gap= 0.597 Goal= None Shift= 0.000
RMSDP=1.55D-04 MaxDP=3.17D-03 OVMax= 3.71D-03
Cycle 2 Pass 1 IDiag 1:
E= -614.898095577757 Delta-E= -0.000210992548 Rises=F Damp=F
DIIS: error= 1.29D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -614.898095577757 IErMin= 2 ErrMin= 1.29D-04
ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 4.90D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
Coeff-Com: -0.112D+00 0.111D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.112D+00 0.111D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=3.36D-05 MaxDP=8.78D-04 DE=-2.11D-04 OVMax= 1.14D-03
Cycle 3 Pass 1 IDiag 1:
E= -614.898105109231 Delta-E= -0.000009531473 Rises=F Damp=F
DIIS: error= 9.29D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -614.898105109231 IErMin= 3 ErrMin= 9.29D-05
ErrMax= 9.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-05 BMatP= 2.62D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.967D-01 0.559D+00 0.537D+00
Coeff: -0.967D-01 0.559D+00 0.537D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=1.54D-05 MaxDP=3.63D-04 DE=-9.53D-06 OVMax= 6.10D-04
Cycle 4 Pass 1 IDiag 1:
E= -614.898109189233 Delta-E= -0.000004080003 Rises=F Damp=F
DIIS: error= 2.37D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -614.898109189233 IErMin= 4 ErrMin= 2.37D-05
ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-07 BMatP= 1.91D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.132D-01 0.228D-01 0.138D+00 0.853D+00
Coeff: -0.132D-01 0.228D-01 0.138D+00 0.853D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=5.47D-06 MaxDP=1.89D-04 DE=-4.08D-06 OVMax= 4.82D-04
Cycle 5 Pass 1 IDiag 1:
E= -614.898109690525 Delta-E= -0.000000501291 Rises=F Damp=F
DIIS: error= 1.76D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -614.898109690525 IErMin= 5 ErrMin= 1.76D-05
ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 7.71D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.812D-02-0.618D-01-0.333D-01 0.208D+00 0.879D+00
Coeff: 0.812D-02-0.618D-01-0.333D-01 0.208D+00 0.879D+00
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=3.25D-06 MaxDP=1.82D-04 DE=-5.01D-07 OVMax= 4.89D-04
Cycle 6 Pass 1 IDiag 1:
E= -614.898109939761 Delta-E= -0.000000249236 Rises=F Damp=F
DIIS: error= 1.39D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -614.898109939761 IErMin= 6 ErrMin= 1.39D-05
ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-08 BMatP= 1.70D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.385D-02-0.121D-01-0.406D-01-0.189D+00 0.227D+00 0.101D+01
Coeff: 0.385D-02-0.121D-01-0.406D-01-0.189D+00 0.227D+00 0.101D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=3.27D-06 MaxDP=1.73D-04 DE=-2.49D-07 OVMax= 5.42D-04
Cycle 7 Pass 1 IDiag 1:
E= -614.898110128963 Delta-E= -0.000000189202 Rises=F Damp=F
DIIS: error= 1.21D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -614.898110128963 IErMin= 7 ErrMin= 1.21D-05
ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-08 BMatP= 8.01D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.469D-02 0.363D-01 0.157D-01-0.151D+00-0.388D+00 0.966D-01
Coeff-Com: 0.140D+01
Coeff: -0.469D-02 0.363D-01 0.157D-01-0.151D+00-0.388D+00 0.966D-01
Coeff: 0.140D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=4.22D-06 MaxDP=2.16D-04 DE=-1.89D-07 OVMax= 7.70D-04
Cycle 8 Pass 1 IDiag 1:
E= -614.898110308579 Delta-E= -0.000000179616 Rises=F Damp=F
DIIS: error= 8.20D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -614.898110308579 IErMin= 8 ErrMin= 8.20D-06
ErrMax= 8.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 4.03D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.200D-02 0.834D-02 0.178D-01 0.574D-01-0.629D-01-0.385D+00
Coeff-Com: -0.345D-01 0.140D+01
Coeff: -0.200D-02 0.834D-02 0.178D-01 0.574D-01-0.629D-01-0.385D+00
Coeff: -0.345D-01 0.140D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=3.42D-06 MaxDP=1.66D-04 DE=-1.80D-07 OVMax= 6.59D-04
Cycle 9 Pass 1 IDiag 1:
E= -614.898110410594 Delta-E= -0.000000102015 Rises=F Damp=F
DIIS: error= 5.44D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -614.898110410594 IErMin= 9 ErrMin= 5.44D-06
ErrMax= 5.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.98D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.267D-02-0.250D-01-0.396D-02 0.152D+00 0.315D+00-0.274D+00
Coeff-Com: -0.123D+01 0.700D+00 0.137D+01
Coeff: 0.267D-02-0.250D-01-0.396D-02 0.152D+00 0.315D+00-0.274D+00
Coeff: -0.123D+01 0.700D+00 0.137D+01
Gap= 0.346 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=4.15D-06 MaxDP=1.95D-04 DE=-1.02D-07 OVMax= 8.21D-04
Cycle 10 Pass 1 IDiag 1: