h and n20 Reaction

8/10/2019 h and n20 Reaction

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Entering Gaussian System, Link 0=g09Input=H_N2Ooptdispersion.comOutput=H_N2Ooptdispersion.logInitial command:/gaussian/g09/l1.exe "/gaussian/scratch/Gau-23641.inp" -scrdir="/gaussian/scratch/"Entering Link 1 = /gaussian/g09/l1.exe PID= 23642.Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved.This is part of the Gaussian(R) 09 program. It is based onthe 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 MellonUniversity), and the Gaussian 82(TM) system (copyright 1983,Carnegie Mellon University). Gaussian is a federally registeredtrademark 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 beused, copied, transmitted, or stored only in accord with thatwritten license.The following legend is applicable only to US Governmentcontracts under FAR:

RESTRICTED RIGHTS LEGENDUse, reproduction and disclosure by the US Government issubject to restrictions as set forth in subparagraphs (a)

and (c) of the Commercial Computer Software - RestrictedRights 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 thatcompetes with the business of Gaussian, Inc. or will provideassistance to any competitor of Gaussian, Inc. The licenseeof this program is prohibited from giving any competitor ofGaussian, Inc. access to this program. By using this program,

the user acknowledges that Gaussian, Inc. is engaged in thebusiness of creating and licensing software in the field ofcomputational chemistry and represents and warrants to thelicensee that it is not a competitor of Gaussian, Inc. and thatit will not use this program in any manner prohibited above.---------------------------------------------------------------

Cite this work as:Gaussian 09, Revision D.01,


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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.******************************************Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 9-Nov-2014******************************************%chk=H_N2Odispersion.chk%mem=1000MBDefault route: MaxDisk=100GB

----------------------------------------------------------------------#N UB3LYP/cc-pVTZ Opt(MaxCycle=100) EmpiricalDispersion=GD3BJ Freq SCF(MaxCycle=1000) Test----------------------------------------------------------------------1/6=100,14=-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=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=2,124=41/1,2,3;4//1;5/5=2,7=1000,38=5/2;6/7=2,8=2,9=2,10=2,28=1/1;7//1,2,3,16;1/6=100,14=-1,18=20,19=15,26=3/3(2);2/9=110/2;

99//99;2/9=110/2;3/5=16,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=2,124=41/1,2,3;4/5=5,16=3,69=1/1;5/5=2,7=1000,38=5/2;7//1,2,3,16;1/6=100,14=-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;-----------H + N2O:Opt-----------

Symbolic Z-matrix:Charge = 0 Multiplicity = 2N 0 -0.45058 -0.75854 -0.09637N 0 0.67142 -0.74254 0.20063O 0 -1.47458 -0.77254 -0.36737H 0 1.48813 0.73854 0.37203

Add virtual bond connecting atoms H4 and N2 Dist= 3.21D+00.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


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Berny optimization.Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) !-------------------------- --------------------------! Name Definition Value Derivative Info.!--------------------------------------------------------------------------------! R1 R(1,2) 1.1608 estimate D2E/DX2!! R2 R(1,3) 1.0593 estimate D2E/DX2!! R3 R(2,4) 1.7 estimate D2E/DX2!! A1 A(1,2,4) 120.1449 estimate D2E/DX2!! A2 L(2,1,3,4,-1) 179.9675 estimate D2E/DX2!! A3 L(2,1,3,4,-2) 180.0068 estimate D2E/DX2!-------------------------------------------------------------------------------

-Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06Number of steps in this run= 100 maximum allowed number of steps= 100.GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.450581 -0.758537 -0.096373 2 7 0 0.671419 -0.742537 0.200627 3 8 0 -1.474581 -0.772537 -0.367373

4 1 0 1.488134 0.738543 0.372029--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.160754 0.000000 3 O 1.059346 2.220099 0.000000 4 H 2.493845 1.700000 3.407016 0.000000Stoichiometry HN2O(2)Framework group C1[X(HN2O)]Deg. of freedom 6Full point group C1 NOp 1Largest 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 7 0 0.080469 -0.053640 0.000027 2 7 0 -1.069412 -0.212142 -0.000013 3 8 0 1.129810 0.091609 -0.000012 4 1 0 -2.115877 1.127601 0.000000


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---------------------------------------------------------------------Rotational constants (GHZ): 264.8312108 12.3002043 11.7542719Standard basis: CC-pVTZ (5D, 7F)There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 68.5673600687 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.Raffenetti 2 integral format.Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 68.5645590492 Hartrees.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.94D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ

=14ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000FoFCou: 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= 0Petite list used in FoFCou.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000Keep R1 and R2 ints in memory in canonical form, NReq=32859320.Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.

Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.EnCoef did 1 forward-backward iterationsInitial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(UB3LYP) = -185.199753806 A.U. after 16 cycles NFock= 16 Conv=0.79D-08 -V/T= 2.0028= 0.0000 = 0.0000 = 0.5000 = 0.7576 S= 0.5038= 0.000000000000E+00Annihilation of the first spin contaminant:S**2 before annihilation 0.7576, after 0.7500

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital symmetries:Alpha Orbitals: Occupied (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)


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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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)The electronic state is 2-A.Alpha occ. eigenvalues -- -19.25668 -14.55370 -14.40329 -1.36313 -1.08238Alpha occ. eigenvalues -- -0.63518 -0.62798 -0.62126 -0.50618 -0.36962Alpha occ. eigenvalues -- -0.34775 -0.23185Alpha virt. eigenvalues -- -0.00745 0.00276 0.12372 0.25197 0.27623Alpha virt. eigenvalues -- 0.36910 0.37981 0.42233 0.46638 0.48973Alpha virt. eigenvalues -- 0.50801 0.58097 0.61591 0.64852 0.68665Alpha virt. eigenvalues -- 0.75157 0.77807 0.81568 0.88968 0.96226

Alpha virt. eigenvalues -- 0.99641 1.10885 1.14583 1.17740 1.27868Alpha virt. eigenvalues -- 1.39566 1.61042 1.64404 1.70150 1.74215Alpha virt. eigenvalues -- 1.79729 2.20890 2.21742 2.23643 2.37359Alpha virt. eigenvalues -- 2.61795 2.71738 2.73770 2.84823 2.96140Alpha virt. eigenvalues -- 3.03790 3.13577 3.18240 3.18853 3.21671Alpha virt. eigenvalues -- 3.35893 3.50184 3.53026 3.55714 3.56243Alpha virt. eigenvalues -- 3.62553 3.63861 3.68461 3.70351 3.76557Alpha virt. eigenvalues -- 3.97151 4.01598 4.05604 4.08060 4.12799Alpha virt. eigenvalues -- 4.14883 4.18540 4.19639 4.21276 4.25653Alpha virt. eigenvalues -- 4.39653 4.55375 4.60001 4.62579 4.86832Alpha virt. eigenvalues -- 4.94337 4.95911 5.07058 5.07101 5.22804Alpha virt. eigenvalues -- 5.49784 5.84347 5.84843 5.90580 5.91802Alpha virt. eigenvalues -- 6.09874 6.17629 6.18050 6.82529 6.84148

Alpha virt. eigenvalues -- 7.16741 7.47206 7.88992 7.90196 8.03937Alpha virt. eigenvalues -- 14.82752 18.04308 Beta occ. eigenvalues -- -19.25384 -14.55052 -14.40228 -1.35842 -1.07899 Beta occ. eigenvalues -- -0.62894 -0.61844 -0.61322 -0.49040 -0.35323 Beta occ. eigenvalues -- -0.34565 Beta virt. eigenvalues -- -0.07649 -0.00389 0.02405 0.13184 0.27829 Beta virt. eigenvalues -- 0.31763 0.37094 0.38565 0.42740 0.47667 Beta virt. eigenvalues -- 0.49709 0.51220 0.59153 0.63897 0.66556 Beta virt. eigenvalues -- 0.70428 0.77274 0.81370 0.83484 0.90944 Beta virt. eigenvalues -- 0.97035 1.01029 1.11068 1.15482 1.18464 Beta virt. eigenvalues -- 1.28130 1.41925 1.61655 1.65403 1.70230 Beta virt. eigenvalues -- 1.75297 1.80112 2.21025 2.23153 2.23944 Beta virt. eigenvalues -- 2.50602 2.62721 2.73184 2.74014 2.86647

Beta virt. eigenvalues -- 2.97448 3.04795 3.19994 3.24536 3.28798 Beta virt. eigenvalues -- 3.29638 3.41776 3.52200 3.53586 3.58882 Beta virt. eigenvalues -- 3.60676 3.63870 3.66628 3.76977 3.78459 Beta virt. eigenvalues -- 3.83438 3.98915 4.04948 4.06447 4.08882 Beta virt. eigenvalues -- 4.13283 4.16824 4.19607 4.20600 4.21487 Beta virt. eigenvalues -- 4.26516 4.43043 4.55587 4.60693 4.63144 Beta virt. eigenvalues -- 4.88761 4.94901 4.96447 5.07724 5.07784 Beta virt. eigenvalues -- 5.24012 5.50435 5.84556 5.85513 5.91102 Beta virt. eigenvalues -- 5.92409 6.10317 6.18584 6.18990 6.82662 Beta virt. eigenvalues -- 6.84914 7.17066 7.47431 7.89160 7.90863


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Beta virt. eigenvalues -- 8.04293 14.82899 18.04732 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.459769 0.673013 0.631743 -0.047570 2 N 0.673013 6.661302 -0.098334 -0.019638 3 O 0.631743 -0.098334 7.485638 -0.000439 4 H -0.047570 -0.019638 -0.000439 1.115745 Atomic-Atomic Spin Densities. 1 2 3 4 1 N 0.178823 0.047838 -0.070379 -0.042535 2 N 0.047838 0.025077 -0.002851 -0.141239 3 O -0.070379 -0.002851 0.164852 0.000763 4 H -0.042535 -0.141239 0.000763 1.048054Mulliken charges and spin densities: 1 2 1 N 0.283046 0.113746 2 N -0.216342 -0.071174 3 O -0.018607 0.092385 4 H -0.048097 0.865043Sum of Mulliken charges = 0.00000 1.00000Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 N 0.283046 0.113746 2 N -0.264439 0.793868

3 O -0.018607 0.092385Electronic spatial extent (au): = 127.9150Charge= 0.0000 electronsDipole moment (field-independent basis, Debye): X= 1.2907 Y= -0.2003 Z= 0.0001Tot= 1.3061Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.1321 YY= -17.2572 ZZ= -16.3986 XY= 0.3238 XZ= 0.0000 YZ= 0.0000Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8695 YY= 1.0055 ZZ= 1.8640 XY= 0.3238 XZ= 0.0000 YZ= 0.0000Octapole moment (field-independent basis, Debye-Ang**2):

XXX= 12.9449 YYY= -3.1472 ZZZ= 0.0000XYY= 5.1431 XXY= -2.7236 XXZ= 0.0000 XZZ= 3.4869YZZ= -0.7449 YYZ= 0.0000 XYZ= 0.0000Hexadecapole moment (field-independent basis, Debye-Ang**3):XXXX= -144.8287 YYYY= -29.5650 ZZZZ= -13.6502 XXXY= 10.4203XXXZ= 0.0000 YYYX= 7.7502 YYYZ= 0.0000 ZZZX= 0.0000ZZZY= 0.0000 XXYY= -30.9467 XXZZ= -24.8787 YYZZ= -7.0182XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.9320

N-N= 6.856455904917D+01 E-N=-5.713276633892D+02 KE= 1.846908973374D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 N(14) 0.02508 8.10467 2.89195 2.70343 2 N(14) 0.33473 108.15369 38.59192 36.07619 3 O(17) 0.01070 -6.48762 -2.31495 -2.16404 4 H(1) 0.26189 1170.62740 417.70895 390.47927-------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR


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-------------------------------------------------------- 1 Atom -0.176319 0.357963 -0.181644 2 Atom 0.140687 -0.181746 0.041058 3 Atom -0.230998 0.456374 -0.225376 4 Atom 0.000053 -0.009128 0.009075-------------------------------------------------------- XY XZ YZ-------------------------------------------------------- 1 Atom 0.015099 -0.000001 0.000005 2 Atom 0.062626 -0.000005 0.000001 3 Atom -0.008806 0.000000 0.000005 4 Atom 0.012487 0.000000 0.000000--------------------------------------------------------

--------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System---------------------------------------------------------------------------------

Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes

Baa -0.1816 -7.006 -2.500 -2.337 0.0002 0.0000 1.00

00 1 N(14) Bbb -0.1767 -6.817 -2.432 -2.274 0.9996 -0.0282 -0.0002 Bcc 0.3584 13.822 4.932 4.611 0.0282 0.9996 0.0000

Baa -0.1935 -7.462 -2.663 -2.489 -0.1842 0.9829 0.0000 2 N(14) Bbb 0.0411 1.584 0.565 0.528 0.0000 0.0000 1.0000 Bcc 0.1524 5.879 2.098 1.961 0.9829 0.1842 0.0000

Baa -0.2311 16.723 5.967 5.578 0.9999 0.0128 -0.0001 3 O(17) Bbb -0.2254 16.308 5.819 5.440 0.0001 0.0000 1.0000 Bcc 0.4565 -33.031 -11.786 -11.018 -0.0128 0.9999 0.0000

Baa -0.0178 -9.520 -3.397 -3.175 -0.5722 0.8201 0.0000 4 H(1) Bbb 0.0088 4.678 1.669 1.560 0.8201 0.5722 0.0001 Bcc 0.0091 4.842 1.728 1.615 -0.0001 -0.0001 1.0000

---------------------------------------------------------------------------------

Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)


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Number Number X Y Z------------------------------------------------------------------- 1 7 0.335125801 -0.002364604 0.088918666 2 7 -0.044354095 -0.006108511 -0.011580571 3 8 -0.292321334 0.001305246 -0.077530773 4 1 0.001549627 0.007167869 0.000192678-------------------------------------------------------------------Cartesian Forces: Max 0.335125801 RMS 0.133503569

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.302384623 RMS 0.124904622Search for a local minimum.Step number 1 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)Mixed Optimization -- RFO/linear searchSecond derivative matrix not updated -- first step.The second derivative matrix: R1 R2 R3 A1 A2 R1 1.27302 R2 0.00000 2.24968 R3 0.00000 0.00000 0.07408 A1 0.00000 0.00000 0.00000 0.16000

A2 0.00000 0.00000 0.00000 0.00000 0.05801 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A3 0.05801ITU= 0 Eigenvalues --- 0.05801 0.05801 0.07408 0.16000 1.27302 Eigenvalues --- 2.24968RFO step: Lambda=-4.31411400D-02 EMin= 5.80101016D-02Linear search not attempted -- first point.Iteration 1 RMS(Cart)= 0.07890922 RMS(Int)= 0.00405435Iteration 2 RMS(Cart)= 0.00643884 RMS(Int)= 0.00002204Iteration 3 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000

Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19351 -0.04427 0.00000 -0.03364 -0.03364 2.15987 R2 2.00187 0.30238 0.00000 0.13188 0.13188 2.13376 R3 3.21253 0.00701 0.00000 0.05979 0.05979 3.27232 A1 2.09692 -0.00696 0.00000 -0.03425 -0.03425 2.06267 A2 3.14103 -0.01062 0.00000 -0.10499 -0.10499 3.03603 A3 3.14171 -0.00001 0.00000 -0.00008 -0.00008 3.14163 Item Value Threshold Converged?Maximum Force 0.302385 0.000450 NORMS Force 0.124905 0.000300 NOMaximum Displacement 0.107795 0.001800 NORMS Displacement 0.082483 0.001200 NO

Predicted change in Energy=-2.231036D-02GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.413400 -0.806911 -0.085026 2 7 0 0.691266 -0.778951 0.206987


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3 8 0 -1.500561 -0.715494 -0.376005 4 1 0 1.457086 0.766288 0.362954--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.142953 0.000000 3 O 1.129135 2.268924 0.000000 4 H 2.484826 1.731638 3.389605 0.000000Stoichiometry HN2O(2)Framework group C1[X(HN2O)]Deg. of freedom 6Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.051681 -0.103675 0.000009 2 7 0 -1.087016 -0.202219 -0.000005 3 8 0 1.160092 0.111665 -0.000004 4 1 0 -2.033388 1.247936 0.000002

---------------------------------------------------------------------Rotational constants (GHZ): 220.4951800 11.9325490 11.3199469Standard basis: CC-pVTZ (5D, 7F)There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 66.8710016951 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.Raffenetti 2 integral format.

Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 66.8682002313 Hartrees.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.68D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000004 0.000000 0.006616 Ang= -0.76 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7577 S= 0.5039ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initia

l guess.HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000FoFCou: 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


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Petite list used in FoFCou.Keep R1 and R2 ints in memory in canonical form, NReq=32859152.Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(UB3LYP) = -185.227126869 A.U. after 16 cycles NFock= 16 Conv=0.46D-08 -V/T= 2.0047= 0.0000 = 0.0000 = 0.5000 = 0.7585 S= 0.5043= 0.000000000000E+00Annihilation of the first spin contaminant:S**2 before annihilation 0.7585, after 0.7500Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 0.114666076 -0.001383277 0.030443593 2 7 -0.018432431 -0.009428753 -0.004601844 3 8 -0.097026403 0.006065592 -0.025907480

4 1 0.000792758 0.004746437 0.000065732-------------------------------------------------------------------Cartesian Forces: Max 0.114666076 RMS 0.045343266

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Using GEDIIS/GDIIS optimizer.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.100587507 RMS 0.041865971Search for a local minimum.Step number 2 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)Mixed Optimization -- RFO/linear search

Update second derivatives using D2CorX and points 1 2DE= -2.74D-02 DEPred=-2.23D-02 R= 1.23D+00TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5558D-01Trust test= 1.23D+00 RLast= 1.85D-01 DXMaxT set to 5.05D-01The second derivative matrix: R1 R2 R3 A1 A2 R1 1.25200 R2 0.12616 1.52705 R3 0.00241 -0.01489 0.07381 A1 -0.00364 0.02353 0.00040 0.15945 A2 0.00709 -0.06044 -0.00060 0.00036 0.06487 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A3

A3 0.05801ITU= 1 0Use linear search instead of GDIIS. Eigenvalues --- 0.05801 0.06209 0.07378 0.15904 1.20379 Eigenvalues --- 1.57848RFO step: Lambda=-5.48232680D-03 EMin= 5.80101011D-02Quartic linear search produced a step of 0.74156.Iteration 1 RMS(Cart)= 0.15935525 RMS(Int)= 0.02599297Iteration 2 RMS(Cart)= 0.02852088 RMS(Int)= 0.00041662Iteration 3 RMS(Cart)= 0.00033456 RMS(Int)= 0.00000004


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Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15987 -0.01832 -0.02495 -0.00384 -0.02878 2.13109 R2 2.13376 0.10059 0.09780 -0.01410 0.08370 2.21746 R3 3.27232 0.00459 0.04434 0.20512 0.24946 3.52178 A1 2.06267 -0.00471 -0.02540 -0.06437 -0.08977 1.97290 A2 3.03603 0.00445 -0.07786 -0.13006 -0.20792 2.82812 A3 3.14163 0.00000 -0.00006 -0.00028 -0.00034 3.14129 Item Value Threshold Converged?Maximum Force 0.100588 0.000450 NORMS Force 0.041866 0.000300 NOMaximum Displacement 0.252495 0.001800 NORMS Displacement 0.182397 0.001200 NOPredicted change in Energy=-9.235851D-04GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


3 8 0 -1.468960 -0.581879 -0.371746 4 1 0 1.381110 0.846980 0.340362--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.127723 0.000000 3 O 1.173429 2.272954 0.000000 4 H 2.527835 1.863646 3.266747 0.000000Stoichiometry HN2O(2)Framework group C1[X(HN2O)]Deg. of freedom 6Full point group C1 NOp 1

Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.033502 -0.200805 -0.000088 2 7 0 -1.094153 -0.188431 0.000055 3 8 0 1.153649 0.148773 0.000036 4 1 0 -1.804642 1.534469 -0.000061---------------------------------------------------------------------Rotational constants (GHZ): 143.2299485 12.1813222 11.2265356

Standard basis: CC-pVTZ (5D, 7F)There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 66.0336493990 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.


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Raffenetti 2 integral format.Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 66.0308349632 Hartrees.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 7.16D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.000010 0.000000 0.013528 Ang= 1.55 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000FoFCou: 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.Keep R1 and R2 ints in memory in canonical form, NReq=32859109.Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(UB3LYP) = -185.228714583 A.U. after 17 cycles NFock= 17 Conv=0.71D-08 -V/T= 2.0052= 0.0000 = 0.0000 = 0.5000 = 0.7591 S= 0.5045= 0.000000000000E+00Annihilation of the first spin contaminant:

S**2 before annihilation 0.7591, after 0.7500Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 0.013790233 0.028564277 0.002750672 2 7 0.013267538 -0.019950377 0.004144612 3 8 -0.027125874 -0.009970964 -0.006870962 4 1 0.000068103 0.001357064 -0.000024321-------------------------------------------------------------------

Cartesian Forces: Max 0.028564277 RMS 0.014402453

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Using GEDIIS/GDIIS optimizer.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.038819458 RMS 0.019443301Search for a local minimum.Step number 3 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)


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Mixed Optimization -- RFO/linear searchUpdate second derivatives using D2CorX and points 1 2 3DE= -1.59D-03 DEPred=-9.24D-04 R= 1.72D+00TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 8.4853D-01 1.0451D+00Trust test= 1.72D+00 RLast= 3.48D-01 DXMaxT set to 8.49D-01The second derivative matrix: R1 R2 R3 A1 A2 R1 1.28458 R2 0.12174 1.06217 R3 0.01929 -0.11104 0.06444 A1 -0.01394 0.08743 0.00712 0.15468 A2 0.05321 -0.12857 0.01098 -0.00603 0.12196 A3 0.00005 -0.00007 0.00001 -0.00001 0.00006 A3 A3 0.05801ITU= 1 1 0Use linear search instead of GDIIS. Eigenvalues --- 0.04770 0.05801 0.10082 0.15003 1.04996 Eigenvalues --- 1.33933RFO step: Lambda=-1.37131119D-02 EMin= 4.76991802D-02Quartic linear search produced a step of -0.40412.Iteration 1 RMS(Cart)= 0.10707054 RMS(Int)= 0.07301609Iteration 2 RMS(Cart)= 0.10568838 RMS(Int)= 0.00828104Iteration 3 RMS(Cart)= 0.00779137 RMS(Int)= 0.00000064

Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000000Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13109 0.01346 0.01163 -0.02444 -0.01280 2.11828 R2 2.21746 0.02400 -0.03383 0.10926 0.07543 2.29289 R3 3.52178 0.00129 -0.10081 0.15307 0.05226 3.57404 A1 1.97290 -0.00157 0.03628 -0.07052 -0.03424 1.93866 A2 2.82812 0.03882 0.08402 0.28523 0.36925 3.19737 A3 3.14129 0.00003 0.00014 0.00013 0.00027 3.14156 Item Value Threshold Converged?Maximum Force 0.038819 0.000450 NORMS Force 0.019443 0.000300 NOMaximum Displacement 0.291553 0.001800 NO

RMS Displacement 0.203825 0.001200 NOPredicted change in Energy=-8.830354D-03GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.390667 -0.770474 -0.080091 2 7 0 0.688319 -0.864559 0.208801 3 8 0 -1.562767 -0.736162 -0.391876 4 1 0 1.499506 0.836128 0.372077

--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.120947 0.000000 3 O 1.213345 2.333386 0.000000 4 H 2.521583 1.891300 3.526080 0.000000Stoichiometry HN2O(2)Framework group C1[X(HN2O)]Deg. of freedom 6


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Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.007515 -0.052704 -0.000009 2 7 0 -1.095815 -0.250656 0.000005 3 8 0 1.211878 0.094657 0.000004 4 1 0 -2.076929 1.366265 0.000001---------------------------------------------------------------------Rotational constants (GHZ): 186.8625262 11.2912474 10.6478467Standard basis: CC-pVTZ (5D, 7F)There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.8834296753 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.

Raffenetti 2 integral format.Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 64.8806670137 Hartrees.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.31D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 -0.000026 -0.000001 -0.012048 Ang= -1.38 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7590 S= 0.5045ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00

Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000FoFCou: 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= 0Petite list used in FoFCou.Keep R1 and R2 ints in memory in canonical form, NReq=32858845.

Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(UB3LYP) = -185.232315878 A.U. after 17 cycles NFock= 17 Conv=0.63D-08 -V/T= 2.0060= 0.0000 = 0.0000 = 0.5000 = 0.7541 S= 0.5021= 0.000000000000E+00


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Annihilation of the first spin contaminant:S**2 before annihilation 0.7541, after 0.7500Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 -0.047049093 -0.011332792 -0.012131518 2 7 0.004513716 0.000119754 0.001194632 3 8 0.038525380 0.004564091 0.010076275 4 1 0.004009996 0.006648946 0.000860611-------------------------------------------------------------------Cartesian Forces: Max 0.047049093 RMS 0.018660642


Mixed Optimization -- RFO/linear searchUpdate second derivatives using D2CorX and points 1 2 3 4DE= -3.60D-03 DEPred=-8.83D-03 R= 4.08D-01Trust test= 4.08D-01 RLast= 3.82D-01 DXMaxT set to 8.49D-01The second derivative matrix: R1 R2 R3 A1 A2 R1 1.28640 R2 0.11319 1.06496 R3 0.01831 -0.11763 0.06157 A1 -0.00666 0.05117 0.01141 0.15467 A2 0.03261 -0.01979 -0.00056 -0.00978 0.14482 A3 0.00004 -0.00008 0.00001 0.00000 0.00006 A3

A3 0.05801ITU= 0 1 1 0Use linear search instead of GDIIS. Eigenvalues --- 0.04428 0.05801 0.13856 0.15955 1.03478 Eigenvalues --- 1.33526RFO step: Lambda=-6.43970338D-04 EMin= 4.42751785D-02Quartic linear search produced a step of -0.35802.Iteration 1 RMS(Cart)= 0.05524529 RMS(Int)= 0.00276419Iteration 2 RMS(Cart)= 0.00256094 RMS(Int)= 0.00000067Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11828 0.00817 0.00458 0.00753 0.01211 2.13039

R2 2.29289 -0.03968 -0.02701 -0.01073 -0.03773 2.25516 R3 3.57404 0.00777 -0.01871 0.05838 0.03967 3.61371 A1 1.93866 0.00280 0.01226 0.01012 0.02237 1.96104 A2 3.19737 -0.01305 -0.13220 0.02043 -0.11177 3.08560 A3 3.14156 0.00000 -0.00010 0.00015 0.00006 3.14162 Item Value Threshold Converged?Maximum Force 0.039676 0.000450 NORMS Force 0.017699 0.000300 NOMaximum Displacement 0.094320 0.001800 NORMS Displacement 0.055289 0.001200 NO


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Predicted change in Energy=-1.583873D-03GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.398201 -0.820386 -0.080585 2 7 0 0.689845 -0.874481 0.209516 3 8 0 -1.544567 -0.696533 -0.388250 4 1 0 1.487314 0.856332 0.368229--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.127355 0.000000 3 O 1.193378 2.319824 0.000000 4 H 2.562809 1.912292 3.489406 0.000000Stoichiometry HN2O(2)Framework group C1[X(HN2O)]Deg. of freedom 6Full point group C1 NOp 1Largest 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 7 0 0.021599 -0.098207 0.000007 2 7 0 -1.097138 -0.237334 -0.000004 3 8 0 1.195757 0.115111 -0.000003 4 1 0 -2.037284 1.427895 0.000001---------------------------------------------------------------------Rotational constants (GHZ): 172.3011459 11.4759437 10.7593295Standard basis: CC-pVTZ (5D, 7F)

There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.2023157558 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.Raffenetti 2 integral format.Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 65.1995536964 Hartrees.

One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.47D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001372 Ang= 0.16 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initia


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l guess.HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000FoFCou: 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= 0Petite list used in FoFCou.Keep R1 and R2 ints in memory in canonical form, NReq=32858914.Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(UB3LYP) = -185.234344280 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0058= 0.0000 = 0.0000 = 0.5000 = 0.7542 S= 0.5021= 0.000000000000E+00Annihilation of the first spin contaminant:S**2 before annihilation 0.7542, after 0.7500

Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 -0.010431460 0.002777497 -0.002847138 2 7 -0.007040894 -0.005889514 -0.001688700 3 8 0.014571856 -0.002505693 0.003937911 4 1 0.002900498 0.005617709 0.000597927-------------------------------------------------------------------Cartesian Forces: Max 0.014571856 RMS 0.006365284

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Using GEDIIS/GDIIS optimizer.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.015272584 RMS 0.007037179Search for a local minimum.Step number 5 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)Mixed Optimization -- RFO/linear searchUpdate second derivatives using D2CorX and points 1 2 3 4 5DE= -2.03D-03 DEPred=-1.58D-03 R= 1.28D+00TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 1.4270D+00 3.8109D-01

Trust test= 1.28D+00 RLast= 1.27D-01 DXMaxT set to 8.49D-01The second derivative matrix: R1 R2 R3 A1 A2 R1 1.33232 R2 0.10761 0.94514 R3 0.00721 -0.04120 0.03464 A1 -0.00560 0.07374 0.00730 0.15188 A2 -0.00175 -0.08894 0.01566 -0.00801 0.16922 A3 0.00007 -0.00008 0.00000 0.00000 0.00003 A3


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A3 0.05801ITU= 1 0 1 1 0Use linear search instead of GDIIS. Eigenvalues --- 0.03062 0.05801 0.14585 0.16012 0.93573 Eigenvalues --- 1.36087RFO step: Lambda=-1.08877458D-03 EMin= 3.06246392D-02Quartic linear search produced a step of 0.18355.Iteration 1 RMS(Cart)= 0.05513335 RMS(Int)= 0.00020176Iteration 2 RMS(Cart)= 0.00039076 RMS(Int)= 0.00000006Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13039 -0.00426 0.00222 -0.00560 -0.00338 2.12701 R2 2.25516 -0.01527 -0.00693 -0.00224 -0.00917 2.24599 R3 3.61371 0.00634 0.00728 0.15986 0.16714 3.78085 A1 1.96104 0.00106 0.00411 -0.00152 0.00259 1.96363 A2 3.08560 0.00208 -0.02051 0.01428 -0.00624 3.07936 A3 3.14162 0.00000 0.00001 -0.00006 -0.00005 3.14157 Item Value Threshold Converged?Maximum Force 0.015273 0.000450 NORMS Force 0.007037 0.000300 NOMaximum Displacement 0.087483 0.001800 NORMS Displacement 0.055251 0.001200 NOPredicted change in Energy=-6.267971D-04

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.412098 -0.838265 -0.083711 2 7 0 0.673780 -0.900071 0.206029 3 8 0 -1.552009 -0.699358 -0.390144 4 1 0 1.524717 0.902626 0.376736--------------------------------------------------------------------- Distance matrix (angstroms):

1 2 3 4 1 N 0.000000 2 N 1.125566 0.000000 3 O 1.188526 2.312972 0.000000 4 H 2.644611 2.000738 3.552563 0.000000Stoichiometry HN2O(2)Framework group C1[X(HN2O)]Deg. of freedom 6Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.026029 -0.103550 -0.000007 2 7 0 -1.089783 -0.251411 0.000004 3 8 0 1.192265 0.125553 0.000003 4 1 0 -2.091843 1.480301 -0.000001---------------------------------------------------------------------Rotational constants (GHZ): 157.7200662 11.5028005 10.7209061Standard basis: CC-pVTZ (5D, 7F)


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There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.2261793129 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.Raffenetti 2 integral format.Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 65.2234462930 Hartrees.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.46D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003677 Ang= -0.42 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7543 S= 0.5022ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.

HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000FoFCou: 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= 0Petite list used in FoFCou.Keep R1 and R2 ints in memory in canonical form, NReq=32858818.Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.

Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(UB3LYP) = -185.235456539 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0057= 0.0000 = 0.0000 = 0.5000 = 0.7529 S= 0.5014= 0.000000000000E+00Annihilation of the first spin contaminant:S**2 before annihilation 0.7529, after 0.7500Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****

-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 -0.005358374 0.004963773 -0.001574616 2 7 -0.004999464 -0.006921584 -0.001113116 3 8 0.007794658 -0.003116975 0.002162746 4 1 0.002563179 0.005074787 0.000524986-------------------------------------------------------------------Cartesian Forces: Max 0.007794658 RMS 0.004450855


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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Using GEDIIS/GDIIS optimizer.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.008396932 RMS 0.004698854Search for a local minimum.Step number 6 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)Mixed Optimization -- RFO/linear searchUpdate second derivatives using D2CorX and points 2 3 4 5 6DE= -1.11D-03 DEPred=-6.27D-04 R= 1.77D+00TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.4270D+00 5.0268D-01Trust test= 1.77D+00 RLast= 1.68D-01 DXMaxT set to 8.49D-01The second derivative matrix: R1 R2 R3 A1 A2 R1 1.35915 R2 0.11327 0.92382 R3 0.02356 0.01093 0.00454 A1 -0.00624 0.07560 0.00379 0.15182 A2 0.02455 0.00723 -0.00766 -0.01713 0.20330 A3 0.00012 0.00002 0.00000 -0.00001 0.00008 A3 A3 0.05801

ITU= 1 1 0 1 1 0Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.05801 0.13946 0.20791 0.90360 Eigenvalues --- 1.38799RFO step: Lambda=-8.16451860D-04 EMin= 3.66938674D-03Quartic linear search produced a step of 2.00000.Iteration 1 RMS(Cart)= 0.07382140 RMS(Int)= 0.15152596Iteration 2 RMS(Cart)= 0.06733664 RMS(Int)= 0.06987413Iteration 3 RMS(Cart)= 0.05767312 RMS(Int)= 0.00014189Iteration 4 RMS(Cart)= 0.00030298 RMS(Int)= 0.00000003Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total)

R1 2.12701 -0.00240 -0.00676 -0.00447 -0.01124 2.11578 R2 2.24599 -0.00840 -0.01834 0.00358 -0.01476 2.23123 R3 3.78085 0.00571 0.33428 0.23696 0.57123 4.35208 A1 1.96363 0.00060 0.00518 -0.00356 0.00162 1.96524 A2 3.07936 0.00483 -0.01247 0.06018 0.04771 3.12707 A3 3.14157 0.00000 -0.00010 0.00013 0.00003 3.14159 Item Value Threshold Converged?Maximum Force 0.008397 0.000450 NORMS Force 0.004699 0.000300 NOMaximum Displacement 0.287586 0.001800 NORMS Displacement 0.195991 0.001200 NOPredicted change in Energy=-2.933704D-03GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad



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--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.119621 0.000000 3 O 1.180714 2.300275 0.000000 4 H 2.922205 2.303020 3.820189 0.000000Stoichiometry HN2O(2)Framework group C1[X(HN2O)]Deg. of freedom 6Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.036117 -0.093153 0.000000 2 7 0 -1.062045 -0.311310 0.000000 3 8 0 1.190738 0.153698 0.000000 4 1 0 -2.344408 1.601658 0.000000---------------------------------------------------------------------Rotational constants (GHZ): 125.6491214 11.4145915 10.4639905

Standard basis: CC-pVTZ (5D, 7F)There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 65.1246366915 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.Raffenetti 2 integral format.Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 65.1220271573 Hartree

s.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.41D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.000000 0.000000 -0.016441 Ang= -1.88 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7530 S= 0.5015ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ

=14ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000FoFCou: 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=



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Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(UB3LYP) = -185.238138062 A.U. after 16 cycles NFock= 16 Conv=0.21D-08 -V/T= 2.0055= 0.0000 = 0.0000 = 0.5000 = 0.7507 S= 0.5004= 0.000000000000E+00Annihilation of the first spin contaminant:S**2 before annihilation 0.7507, after 0.7500Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 -0.003641673 0.000901947 -0.000992717 2 7 0.005769130 -0.003690804 0.001641695 3 8 -0.003548681 0.000098413 -0.000943839 4 1 0.001421223 0.002690444 0.000294861-------------------------------------------------------------------


GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Using GEDIIS/GDIIS optimizer.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.007507967 RMS 0.003641827Search for a local minimum.Step number 7 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)Mixed Optimization -- RFO/linear searchUpdate second derivatives using D2CorX and points 6 7DE= -2.68D-03 DEPred=-2.93D-03 R= 9.14D-01

TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 1.4270D+00 1.7206D+00Trust test= 9.14D-01 RLast= 5.74D-01 DXMaxT set to 1.43D+00The second derivative matrix: R1 R2 R3 A1 A2 R1 1.40439 R2 0.15952 0.94901 R3 0.01342 0.00545 0.00574 A1 -0.00802 0.07552 0.00381 0.15175 A2 0.01207 0.01068 -0.00845 -0.01791 0.19484 A3 0.00012 0.00002 0.00000 -0.00001 0.00008 A3 A3 0.05801ITU= 1 1 1 0 1 1 0

Use linear search instead of GDIIS. Eigenvalues --- 0.00515 0.05801 0.13810 0.20122 0.90606 Eigenvalues --- 1.45520RFO step: Lambda=-3.43018204D-04 EMin= 5.14820110D-03Quartic linear search produced a step of 0.67518.Iteration 1 RMS(Cart)= 0.06660217 RMS(Int)= 0.11342080Iteration 2 RMS(Cart)= 0.06758680 RMS(Int)= 0.03177134Iteration 3 RMS(Cart)= 0.02646990 RMS(Int)= 0.00002344Iteration 4 RMS(Cart)= 0.00005334 RMS(Int)= 0.00000000Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000


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Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11578 0.00751 -0.00759 0.00794 0.00036 2.11613 R2 2.23123 0.00366 -0.00997 0.01154 0.00157 2.23280 R3 4.35208 0.00306 0.38568 0.09212 0.47780 4.82988 A1 1.96524 0.00006 0.00109 -0.01071 -0.00961 1.95563 A2 3.12707 0.00068 0.03221 -0.00922 0.02299 3.15006 A3 3.14159 0.00000 0.00002 -0.00004 -0.00002 3.14158 Item Value Threshold Converged?Maximum Force 0.007508 0.000450 NORMS Force 0.003642 0.000300 NOMaximum Displacement 0.242997 0.001800 NORMS Displacement 0.160359 0.001200 NOPredicted change in Energy=-8.698083D-04GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad



Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.043564 -0.091739 -0.000005 2 7 0 -1.043473 -0.360667 0.000003 3 8 0 1.192894 0.182292 0.000002 4 1 0 -2.543790 1.708508 0.000000---------------------------------------------------------------------Rotational constants (GHZ): 104.0355139 11.2540840 10.1555078Standard basis: CC-pVTZ (5D, 7F)

There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.7862559493 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.Raffenetti 2 integral format.


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Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 64.7837648952 Hartrees.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.54D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.000000 0.000000 -0.012992 Ang= -1.49 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7508 S= 0.5004ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000FoFCou: 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= 0Petite list used in FoFCou.

Keep R1 and R2 ints in memory in canonical form, NReq=32858071.Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(UB3LYP) = -185.239137083 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0055= 0.0000 = 0.0000 = 0.5000 = 0.7503 S= 0.5001= 0.000000000000E+00Annihilation of the first spin contaminant:S**2 before annihilation 0.7503, after 0.7500

Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 -0.003132980 -0.001520184 -0.000786281 2 7 0.004876191 -0.000888734 0.001320767 3 8 -0.002344548 0.001260130 -0.000658926 4 1 0.000601337 0.001148787 0.000124441-------------------------------------------------------------------Cartesian Forces: Max 0.004876191 RMS 0.002005661

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Using GEDIIS/GDIIS optimizer.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.005588748 RMS 0.002714394Search for a local minimum.Step number 8 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)Mixed Optimization -- RFO/linear search


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Update second derivatives using D2CorX and points 7 8DE= -9.99D-04 DEPred=-8.70D-04 R= 1.15D+00TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.4000D+00 1.4354D+00Trust test= 1.15D+00 RLast= 4.78D-01 DXMaxT set to 1.44D+00The second derivative matrix: R1 R2 R3 A1 A2 R1 1.36248 R2 0.13939 0.93937 R3 0.00170 0.00003 0.00396 A1 -0.00803 0.07554 0.00402 0.15178 A2 0.01419 0.01221 -0.00425 -0.01738 0.20342 A3 0.00011 0.00002 -0.00001 -0.00001 0.00007 A3 A3 0.05801ITU= 1 1 1 1 0 1 1Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.05801 0.13910 0.20845 0.90502 Eigenvalues --- 1.40467RFO step: Lambda=-1.52846670D-04 EMin= 3.76857515D-03Quartic linear search produced a step of 1.05989.Iteration 1 RMS(Cart)= 0.06317922 RMS(Int)= 0.13987424Iteration 2 RMS(Cart)= 0.06768784 RMS(Int)= 0.05822476Iteration 3 RMS(Cart)= 0.04854817 RMS(Int)= 0.00006283Iteration 4 RMS(Cart)= 0.00014945 RMS(Int)= 0.00000001

Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11613 0.00559 0.00038 0.00258 0.00296 2.11909 R2 2.23280 0.00257 0.00167 0.00200 0.00366 2.23646 R3 4.82988 0.00130 0.50642 0.03619 0.54261 5.37249 A1 1.95563 -0.00012 -0.01019 -0.00686 -0.01705 1.93858 A2 3.15006 -0.00216 0.02437 -0.02535 -0.00099 3.14908 A3 3.14158 0.00000 -0.00002 0.00009 0.00007 3.14164 Item Value Threshold Converged?Maximum Force 0.005589 0.000450 NORMS Force 0.002714 0.000300 NOMaximum Displacement 0.278473 0.001800 NO

RMS Displacement 0.178097 0.001200 NOPredicted change in Energy=-1.547425D-04GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.121376 0.000000 3 O 1.183484 2.304843 0.000000 4 H 3.410670 2.842999 4.260744 0.000000Stoichiometry HN2O(2)Framework group C1[X(HN2O)]Deg. of freedom 6


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Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.053468 -0.101321 0.000015 2 7 0 -1.022752 -0.416334 -0.000007 3 8 0 1.191752 0.222628 -0.000006 4 1 0 -2.749028 1.842564 0.000000---------------------------------------------------------------------Rotational constants (GHZ): 83.7913239 11.0983874 9.8003099Standard basis: CC-pVTZ (5D, 7F)There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.4025098807 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.

Raffenetti 2 integral format.Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 64.4001612445 Hartrees.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.67D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.000000 0.000000 -0.014098 Ang= -1.62 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7503 S= 0.5001ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00

Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000FoFCou: 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=


Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(UB3LYP) = -185.239535985 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0056= 0.0000 = 0.0000 = 0.5000 = 0.7501 S= 0.5001= 0.000000000000E+00


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Annihilation of the first spin contaminant:S**2 before annihilation 0.7501, after 0.7500Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 -0.001516106 -0.001101405 -0.000362573 2 7 0.000929949 0.000232929 0.000236464 3 8 0.000501563 0.000624345 0.000111115 4 1 0.000084594 0.000244132 0.000014994-------------------------------------------------------------------Cartesian Forces: Max 0.001516106 RMS 0.000667009


Mixed Optimization -- En-DIIS/RFO-DIISUpdate second derivatives using D2CorX and points 8 9DE= -3.99D-04 DEPred=-1.55D-04 R= 2.58D+00TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 2.4140D+00 1.6287D+00Trust test= 2.58D+00 RLast= 5.43D-01 DXMaxT set to 1.63D+00The second derivative matrix: R1 R2 R3 A1 A2 R1 1.37176 R2 0.15032 0.94868 R3 -0.00014 0.00070 0.00207 A1 -0.00653 0.07639 0.00446 0.15179 A2 0.01967 0.01386 -0.00151 -0.01773 0.20017 A3 0.00015 0.00005 0.00000 -0.00001 0.00007

A3 A3 0.05801ITU= 1 1 1 1 1 0 1Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.05801 0.13859 0.20542 0.90814 Eigenvalues --- 1.42039RFO step: Lambda=-1.29648630D-05 EMin= 1.92707655D-03Quartic linear search produced a step of 0.53453.Iteration 1 RMS(Cart)= 0.06392387 RMS(Int)= 0.03890612Iteration 2 RMS(Cart)= 0.03242158 RMS(Int)= 0.00002483Iteration 3 RMS(Cart)= 0.00006046 RMS(Int)= 0.00000000Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total) R1 2.11909 0.00096 0.00158 -0.00083 0.00075 2.11984 R2 2.23646 -0.00041 0.00196 -0.00174 0.00022 2.23668 R3 5.37249 0.00025 0.29004 0.00525 0.29529 5.66778 A1 1.93858 -0.00023 -0.00911 -0.00198 -0.01110 1.92749 A2 3.14908 -0.00156 -0.00053 -0.00612 -0.00665 3.14243 A3 3.14164 0.00000 0.00004 -0.00013 -0.00010 3.14155 Item Value Threshold Converged?Maximum Force 0.001561 0.000450 NORMS Force 0.000780 0.000300 NO


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Maximum Displacement 0.151135 0.001800 NORMS Displacement 0.095808 0.001200 NOPredicted change in Energy=-3.043139D-06GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.564030 -0.985143 -0.119509 2 7 0 0.502782 -1.177416 0.169137 3 8 0 -1.689801 -0.783246 -0.424123 4 1 0 1.985439 1.410737 0.483405--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.121773 0.000000 3 O 1.183601 2.305373 0.000000 4 H 3.550147 2.999262 4.375449 0.000000Stoichiometry HN2O(2)Framework group C1[X(HN2O)]Deg. of freedom 6

Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.059701 -0.108908 -0.000015 2 7 0 -1.009707 -0.447642 0.000007 3 8 0 1.188349 0.247554 0.000006 4 1 0 -2.856749 1.915409 0.000000---------------------------------------------------------------------

Rotational constants (GHZ): 74.7229693 11.0423895 9.6206690Standard basis: CC-pVTZ (5D, 7F)There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.2522854165 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.Raffenetti 2 integral format.Two-electron integral symmetry is turned on.

Nuclear repulsion after empirical dispersion term = 64.2500132883 Hartrees.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.71D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 -0.007954 Ang= -0.91 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7501 S= 0.5001ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=1 IRadAn= 1 Acc


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Des= 0.00D+00Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess.HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000FoFCou: 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= 0Petite list used in FoFCou.Keep R1 and R2 ints in memory in canonical form, NReq=32857445.Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.Integral accuracy reduced to 1.0D-05 until final iterations.Initial convergence to 1.0D-05 achieved. Increase integral accuracy.SCF Done: E(UB3LYP) = -185.239578595 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0057= 0.0000 = 0.0000 = 0.5000 = 0.7501 S= 0.5000= 0.000000000000E+00

Annihilation of the first spin contaminant:S**2 before annihilation 0.7501, after 0.7500Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 -0.000465416 -0.000127471 -0.000125298 2 7 -0.000096820 0.000057591 -0.000024447 3 8 0.000592580 0.000048243 0.000158449 4 1 -0.000030345 0.000021636 -0.000008704

-------------------------------------------------------------------Cartesian Forces: Max 0.000592580 RMS 0.000231282

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Using GEDIIS/GDIIS optimizer.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.000596371 RMS 0.000299977Search for a local minimum.Step number 10 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)Mixed Optimization -- En-DIIS/RFO-DIISSwapping is turned off.

Update second derivatives using D2CorX and points 9 10DE= -4.26D-05 DEPred=-3.04D-06 R= 1.40D+01TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 2.7391D+00 8.8673D-01Trust test= 1.40D+01 RLast= 2.96D-01 DXMaxT set to 1.63D+00The second derivative matrix: R1 R2 R3 A1 A2 R1 1.38142 R2 0.15493 0.94815 R3 0.00017 0.00254 0.00103 A1 -0.00538 0.07583 0.00518 0.15148


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A2 0.01162 0.00764 -0.00030 -0.01966 0.20482 A3 0.00005 0.00002 -0.00001 -0.00002 0.00017 A3 A3 0.05801ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.05801 0.13809 0.21075 0.90569 Eigenvalues --- 1.43152En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9RFO step: Lambda=-7.37832889D-07.DidBck=F Rises=F RFO-DIIS coefs: 1.06455 -0.06455Iteration 1 RMS(Cart)= 0.00439376 RMS(Int)= 0.00000468Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000000Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11984 -0.00014 0.00005 -0.00009 -0.00004 2.11980 R2 2.23668 -0.00060 0.00001 -0.00051 -0.00049 2.23619 R3 5.66778 0.00000 0.01906 -0.00596 0.01310 5.68088 A1 1.92749 -0.00022 -0.00072 -0.00118 -0.00189 1.92560 A2 3.14243 -0.00034 -0.00043 -0.00137 -0.00180 3.14063 A3 3.14155 0.00000 -0.00001 0.00010 0.00009 3.14164 Item Value Threshold Converged?Maximum Force 0.000596 0.000450 NORMS Force 0.000300 0.000300 YES

Maximum Displacement 0.006472 0.001800 NORMS Displacement 0.004394 0.001200 NOPredicted change in Energy=-6.827338D-07GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad



Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.060039 -0.109954 0.000013 2 7 0 -1.009210 -0.449115 -0.000007 3 8 0 1.187650 0.248918 -0.000006 4 1 0 -2.857003 1.922143 0.000000


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---------------------------------------------------------------------Rotational constants (GHZ): 74.1713168 11.0498503 9.6171172Standard basis: CC-pVTZ (5D, 7F)There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.2551699355 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.Raffenetti 2 integral format.Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 64.2529006893 Hartrees.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.71D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000114 Ang= -0.01 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7501 S= 0.5000Keep R1 and R2 ints in memory in canonical form, NReq=32857445.

Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.SCF Done: E(UB3LYP) = -185.239579528 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0057= 0.0000 = 0.0000 = 0.5000 = 0.7501 S= 0.5000= 0.000000000000E+00Annihilation of the first spin contaminant:S**2 before annihilation 0.7501, after 0.7500Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****

-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 -0.000131400 0.000091072 -0.000032224 2 7 -0.000031345 -0.000088115 -0.000008391 3 8 0.000197271 -0.000016759 0.000050187 4 1 -0.000034526 0.000013803 -0.000009573-------------------------------------------------------------------Cartesian Forces: Max 0.000197271 RMS 0.000080935

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.

Using GEDIIS/GDIIS optimizer.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.000219773 RMS 0.000125496Search for a local minimum.Step number 11 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)Mixed Optimization -- En-DIIS/RFO-DIISSwapping is turned off.Update second derivatives using D2CorX and points 9 10 11DE= -9.33D-07 DEPred=-6.83D-07 R= 1.37D+00


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Trust test= 1.37D+00 RLast= 1.34D-02 DXMaxT set to 1.63D+00The second derivative matrix: R1 R2 R3 A1 A2 R1 1.37600 R2 0.13342 0.86875 R3 -0.00025 -0.00004 0.00116 A1 -0.02576 -0.01629 0.00611 0.11872 A2 0.00546 -0.00529 -0.00288 -0.07493 0.22481 A3 -0.00030 -0.00200 0.00009 0.00077 -0.00187 A3 A3 0.05809ITU= 0 1 1 1 1 1 1 Eigenvalues --- 0.00084 0.05807 0.07957 0.26345 0.83598 Eigenvalues --- 1.40963En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9RFO step: Lambda=-2.23509464D-07.DidBck=F Rises=F RFO-DIIS coefs: 1.60459 -0.60460 0.00000Iteration 1 RMS(Cart)= 0.00372033 RMS(Int)= 0.00000480Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000000Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11980 -0.00005 -0.00003 -0.00004 -0.00006 2.11974 R2 2.23619 -0.00020 -0.00030 0.00001 -0.00029 2.23590

R3 5.68088 -0.00001 0.00792 0.00009 0.00801 5.68890 A1 1.92560 -0.00022 -0.00114 -0.00186 -0.00300 1.92259 A2 3.14063 -0.00004 -0.00109 0.00000 -0.00109 3.13954 A3 3.14164 0.00000 0.00005 -0.00015 -0.00009 3.14154 Item Value Threshold Converged?Maximum Force 0.000220 0.000450 YESRMS Force 0.000125 0.000300 YESMaximum Displacement 0.006216 0.001800 NORMS Displacement 0.003722 0.001200 NOPredicted change in Energy=-3.598611D-07GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Input orientation:

---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 -0.564521 -0.988082 -0.119548 2 7 0 0.501580 -1.184062 0.169019 3 8 0 -1.688602 -0.778976 -0.423936 4 1 0 1.985934 1.416052 0.483375--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.121717 0.000000

3 O 1.183189 2.304905 0.000000 4 H 3.556431 3.010436 4.375338 0.000000Stoichiometry HN2O(2)Framework group C1[X(HN2O)]Deg. of freedom 6Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------


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Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.060053 -0.110735 -0.000016 2 7 0 -1.009056 -0.450228 0.000008 3 8 0 1.187013 0.249676 0.000007 4 1 0 -2.853078 1.929332 0.000000---------------------------------------------------------------------Rotational constants (GHZ): 73.6966257 11.0606677 9.6172713Standard basis: CC-pVTZ (5D, 7F)There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.2583624885 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=FIntegral buffers will be 131072 words long.Raffenetti 2 integral format.Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 64.2560945446 Hartrees.One-electron integrals computed using PRISM.

NBasis= 104 RedAO= T EigKep= 6.71D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000179 Ang= 0.02 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7501 S= 0.5000Keep R1 and R2 ints in memory in canonical form, NReq=32857445.Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.SCF Done: E(UB3LYP) = -185.239580078 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0057

= 0.0000 = 0.0000 = 0.5000 = 0.7501 S= 0.5000= 0.000000000000E+00Annihilation of the first spin contaminant:S**2 before annihilation 0.7501, after 0.7500Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 0.000027505 0.000229321 -0.000006059 2 7 0.000049674 -0.000183085 0.000022014

3 8 -0.000039994 -0.000055138 -0.000005825 4 1 -0.000037185 0.000008903 -0.000010129-------------------------------------------------------------------Cartesian Forces: Max 0.000229321 RMS 0.000089485

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Using GEDIIS/GDIIS optimizer.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.000218648 RMS 0.000108036


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Search for a local minimum.Step number 12 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)Mixed Optimization -- En-DIIS/RFO-DIISSwapping is turned off.Update second derivatives using D2CorX and points 9 10 11 12DE= -5.50D-07 DEPred=-3.60D-07 R= 1.53D+00Trust test= 1.53D+00 RLast= 8.63D-03 DXMaxT set to 1.63D+00The second derivative matrix: R1 R2 R3 A1 A2 R1 1.40885 R2 0.21346 1.03787 R3 -0.00373 -0.00748 0.00115 A1 -0.05678 -0.10671 0.00461 0.06412 A2 0.08363 0.16698 -0.00721 -0.11048 0.36794 A3 0.00176 0.00349 -0.00020 -0.00078 0.00362 A3 A3 0.05829ITU= 0 0 1 1 1 1 1 Eigenvalues --- 0.00081 0.02535 0.05826 0.34976 0.97070 Eigenvalues --- 1.53335En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9RFO step: Lambda=-2.41480850D-07.DidBck=F Rises=F RFO-DIIS coefs: 2.05328 -0.82975 -0.23828 0.01475

Iteration 1 RMS(Cart)= 0.00748814 RMS(Int)= 0.00001816Iteration 2 RMS(Cart)= 0.00002502 RMS(Int)= 0.00000000Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11974 0.00004 -0.00009 -0.00001 -0.00009 2.11965 R2 2.23590 0.00003 -0.00042 0.00000 -0.00041 2.23549 R3 5.68890 -0.00001 0.00701 -0.00004 0.00697 5.69587 A1 1.92259 -0.00022 -0.00342 -0.00337 -0.00679 1.91580 A2 3.13954 0.00014 -0.00145 0.00001 -0.00144 3.13810 A3 3.14154 0.00001 -0.00008 0.00018 0.00011 3.14165 Item Value Threshold Converged?Maximum Force 0.000219 0.000450 YES

RMS Force 0.000108 0.000300 YESMaximum Displacement 0.010902 0.001800 NORMS Displacement 0.007503 0.001200 NOPredicted change in Energy=-6.260449D-07GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


3 8 0 -1.685968 -0.773361 -0.423392 4 1 0 1.981802 1.417237 0.482243--------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.121669 0.000000 3 O 1.182971 2.304636 0.000000 4 H 3.553856 3.014124 4.367085 0.000000Stoichiometry HN2O(2)


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Framework group C1[X(HN2O)]Deg. of freedom 6Full point group C1 NOp 1Largest Abelian subgroup C1 NOp 1Largest concise Abelian subgroup C1 NOp 1 Standard orientation:---------------------------------------------------------------------Center Atomic Atomic Coordinates (Angstroms)Number Number Type X Y Z--------------------------------------------------------------------- 1 7 0 0.059702 -0.111941 0.000017 2 7 0 -1.009300 -0.451609 -0.000009 3 8 0 1.185871 0.250227 -0.000007 4 1 0 -2.839778 1.943030 0.000000---------------------------------------------------------------------Rotational constants (GHZ): 72.9519489 11.0858534 9.6234622Standard basis: CC-pVTZ (5D, 7F)There are 120 symmetry adapted cartesian basis functions of A symmetry.There are 104 symmetry adapted basis functions of A symmetry. 104 basis functions, 173 primitive gaussians, 120 cartesian basis functions 12 alpha electrons 11 beta electrons nuclear repulsion energy 64.2665414946 Hartrees.NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big

=FIntegral buffers will be 131072 words long.Raffenetti 2 integral format.Two-electron integral symmetry is turned on.Nuclear repulsion after empirical dispersion term = 64.2642736041 Hartrees.One-electron integrals computed using PRISM.NBasis= 104 RedAO= T EigKep= 6.71D-04 NBF= 104NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104Initial guess from the checkpoint file: "H_N2Odispersion.chk"B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000759 Ang= 0.09 deg.Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7501 S= 0.5000

Keep R1 and R2 ints in memory in canonical form, NReq=32857445.Requested convergence on RMS density matrix=1.00D-08 within1000 cycles.Requested convergence on MAX density matrix=1.00D-06.Requested convergence on energy=1.00D-06.No special actions if energy rises.SCF Done: E(UB3LYP) = -185.239580980 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0056= 0.0000 = 0.0000 = 0.5000 = 0.7501 S= 0.5000= 0.000000000000E+00Annihilation of the first spin contaminant:S**2 before annihilation 0.7501, after 0.7500Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.

***** Axes restored to original set *****-------------------------------------------------------------------Center Atomic Forces (Hartrees/Bohr)Number Number X Y Z------------------------------------------------------------------- 1 7 0.000240508 0.000407109 0.000058274 2 7 0.000173382 -0.000312702 0.000051934 3 8 -0.000373874 -0.000098471 -0.000099476 4 1 -0.000040016 0.000004065 -0.000010731-------------------------------------------------------------------


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GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradBerny optimization.Using GEDIIS/GDIIS optimizer.FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.Internal Forces: Max 0.000374263 RMS 0.000243437Search for a local minimum.Step number 13 out of a maximum of 100All quantities printed in internal units (Hartrees-Bohrs-Radians)Mixed Optimization -- En-DIIS/RFO-DIISSwapping is turned off.Update second derivatives using D2CorX and points 9 10 11 12 13DE= -9.02D-07 DEPred=-6.26D-07 R= 1.44D+00Trust test= 1.44D+00 RLast= 9.85D-03 DXMaxT set to 1.63D+00The second derivative matrix: R1 R2 R3 A1 A2 R1 1.49614 R2 0.38462 1.36824 R3 -0.00455 -0.00892 0.00098 A1 -0.06842 -0.13018 0.00213 0.03331 A2 0.19781 0.38590 -0.00641 -0.10348 0.49697 A3 -0.00155 -0.00541 0.00018 0.00073 -0.00437 A3

A3 0.05842ITU= 0 0 0 1 1 1 1 Eigenvalues --- 0.00084 0.00900 0.05837 0.35557 1.08049 Eigenvalues --- 1.94979En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9RFO step: Lambda=-4.90392110D-07.DidBck=F Rises=F R

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h and n20 Reaction