Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385415/Gau-10140.inp" -scrdir="/scratch/webmo-1704971/385415/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10141. 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). 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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 5-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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; ----------------- ON2 nitrous oxide ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 O 1 B2 2 A1 Variables: B1 1.17 B2 1.48 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.17 estimate D2E/DX2 ! ! R2 R(1,3) 1.48 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 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= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.170000 3 8 0 0.000000 0.000000 -1.480000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.170000 0.000000 3 O 1.480000 2.650000 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.165909 2 7 0 0.000000 0.000000 -1.335909 3 8 0 0.000000 0.000000 1.314091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.5360558 9.5360558 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.3676567619 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 7.63D-05 NBF= 39 6 18 18 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 39 6 18 18 ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=20085995. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -184.660831086 A.U. after 15 cycles NFock= 15 Conv=0.50D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23048 -14.54961 -14.47955 -1.15833 -1.00830 Alpha occ. eigenvalues -- -0.63016 -0.51962 -0.51962 -0.51024 -0.34614 Alpha occ. eigenvalues -- -0.34614 Alpha virt. eigenvalues -- -0.09482 -0.09482 -0.08678 0.04293 0.07055 Alpha virt. eigenvalues -- 0.08763 0.08763 0.13090 0.15714 0.15714 Alpha virt. eigenvalues -- 0.22249 0.24440 0.24440 0.29961 0.35534 Alpha virt. eigenvalues -- 0.48647 0.68463 0.68463 0.72515 0.77022 Alpha virt. eigenvalues -- 0.77022 0.77229 0.77229 0.82339 0.95722 Alpha virt. eigenvalues -- 0.95722 1.01220 1.08393 1.08879 1.08879 Alpha virt. eigenvalues -- 1.13959 1.13959 1.18750 1.51742 1.51742 Alpha virt. eigenvalues -- 1.52243 1.52243 1.57797 1.87728 2.09547 Alpha virt. eigenvalues -- 2.09761 2.09761 2.66144 3.58343 3.58343 Alpha virt. eigenvalues -- 3.88560 3.88560 4.07731 4.52753 4.54621 Alpha virt. eigenvalues -- 4.54621 4.57077 4.57077 4.67705 4.67705 Alpha virt. eigenvalues -- 4.77748 4.89538 4.89538 5.11542 5.11542 Alpha virt. eigenvalues -- 5.44436 5.94342 6.66360 6.66360 6.84336 Alpha virt. eigenvalues -- 6.84336 7.25363 35.14971 35.69574 49.82499 Condensed to atoms (all electrons): 1 2 3 1 N 5.705096 0.765413 0.221243 2 N 0.765413 6.439159 -0.035688 3 O 0.221243 -0.035688 7.953809 Mulliken charges: 1 1 N 0.308248 2 N -0.168883 3 O -0.139364 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.308248 2 N -0.168883 3 O -0.139364 Electronic spatial extent (au): = 132.0362 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3417 Tot= 1.3417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0539 YY= -16.0539 ZZ= -18.2009 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7157 YY= 0.7157 ZZ= -1.4313 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.0259 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0004 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0004 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.8091 YYYY= -13.8091 ZZZZ= -129.2796 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6030 XXZZ= -24.6879 YYZZ= -24.6879 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.336765676195D+01 E-N=-5.400567270499D+02 KE= 1.834404082618D+02 Symmetry A1 KE= 1.670417319080D+02 Symmetry A2 KE=-3.190332317726D-51 Symmetry B1 KE= 8.199338176924D+00 Symmetry B2 KE= 8.199338176924D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 0.000675661 2 7 -0.000000000 -0.000000000 -0.135230334 3 8 -0.000000000 -0.000000000 0.134554673 ------------------------------------------------------------------- Cartesian Forces: Max 0.135230334 RMS 0.063589534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135230334 RMS 0.095383703 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 1.21467 R2 0.00000 0.34570 A1 0.00000 0.00000 0.00237 A2 0.00000 0.00000 0.00000 0.00237 ITU= 0 Eigenvalues --- 0.00237 0.00237 0.34570 1.21467 RFO step: Lambda=-5.90848123D-02 EMin= 2.36558332D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.10534477 RMS(Int)= 0.04288925 Iteration 2 RMS(Cart)= 0.03501893 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.39D-17 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21098 -0.13523 0.00000 -0.09127 -0.09127 2.11971 R2 2.79679 -0.13455 0.00000 -0.28578 -0.28578 2.51102 A1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.135230 0.000450 NO RMS Force 0.095384 0.000300 NO Maximum Displacement 0.220943 0.001800 NO RMS Displacement 0.139095 0.001200 NO Predicted change in Energy=-3.161977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.034309 2 7 0 0.000000 0.000000 1.087391 3 8 0 0.000000 0.000000 -1.363082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.121701 0.000000 3 O 1.328773 2.450473 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.126285 2 7 0 0.000000 0.000000 -1.247986 3 8 0 0.000000 0.000000 1.202487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.1906247 11.1906247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.5112718253 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 5.30D-05 NBF= 39 6 18 18 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 39 6 18 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385415/Gau-10141.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=20085995. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -184.705533695 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0049 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 -0.094033046 2 7 -0.000000000 -0.000000000 -0.021107433 3 8 -0.000000000 -0.000000000 0.115140479 ------------------------------------------------------------------- Cartesian Forces: Max 0.115140479 RMS 0.050050050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.115140479 RMS 0.058529594 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.47D-02 DEPred=-3.16D-02 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.41D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.71000 R2 -0.14680 0.11482 A1 0.00000 0.00000 0.00237 A2 0.00000 0.00000 0.00000 0.00237 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.10142 1.72340 RFO step: Lambda=-9.34549976D-03 EMin= 2.36558332D-03 Quartic linear search produced a step of 0.80818. Iteration 1 RMS(Cart)= 0.08994723 RMS(Int)= 0.11333463 Iteration 2 RMS(Cart)= 0.08164966 RMS(Int)= 0.01333463 Iteration 3 RMS(Cart)= 0.01088768 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11971 -0.02111 -0.07376 0.03759 -0.03617 2.08353 R2 2.51102 -0.11514 -0.23096 -0.19571 -0.42667 2.08435 A1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.115140 0.000450 NO RMS Force 0.058530 0.000300 NO Maximum Displacement 0.296504 0.001800 NO RMS Displacement 0.182021 0.001200 NO Predicted change in Energy=-4.058608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103190 2 7 0 0.000000 0.000000 0.999369 3 8 0 0.000000 0.000000 -1.206179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.102559 0.000000 3 O 1.102989 2.205548 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.050273 2 7 0 0.000000 0.000000 -1.152832 3 8 0 0.000000 0.000000 1.052716 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 13.8949140 13.8949140 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 63.8207427107 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 4.04D-05 NBF= 39 6 18 18 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 39 6 18 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385415/Gau-10141.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=20085995. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -184.710629831 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 0.112018850 2 7 -0.000000000 -0.000000000 0.063301240 3 8 -0.000000000 -0.000000000 -0.175320090 ------------------------------------------------------------------- Cartesian Forces: Max 0.175320090 RMS 0.072489389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.175320090 RMS 0.093198955 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.10D-03 DEPred=-4.06D-02 R= 1.26D-01 Trust test= 1.26D-01 RLast= 4.28D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.76607 R2 0.04810 0.67668 A1 0.00000 0.00000 0.00237 A2 0.00000 0.00000 0.00000 0.00237 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.67456 1.76819 RFO step: Lambda=-3.64341614D-04 EMin= 2.36558332D-03 Quartic linear search produced a step of -0.38966. Iteration 1 RMS(Cart)= 0.07266349 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08353 0.06330 0.01410 0.01424 0.02834 2.11187 R2 2.08435 0.17532 0.16626 -0.00414 0.16212 2.24647 A1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.175320 0.000450 NO RMS Force 0.093199 0.000300 NO Maximum Displacement 0.117526 0.001800 NO RMS Displacement 0.072663 0.001200 NO Predicted change in Energy=-2.039390D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.079592 2 7 0 0.000000 0.000000 1.037963 3 8 0 0.000000 0.000000 -1.268371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.117556 0.000000 3 O 1.188778 2.306334 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.076697 2 7 0 0.000000 0.000000 -1.194253 3 8 0 0.000000 0.000000 1.112081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6866776 12.6866776 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.9791222867 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 4.67D-05 NBF= 39 6 18 18 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 39 6 18 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385415/Gau-10141.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) ExpMin= 6.39D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in symmetry-blocked form, NReq=20085995. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -184.724262422 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0030 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 -0.011098713 2 7 -0.000000000 -0.000000000 0.009988680 3 8 -0.000000000 -0.000000000 0.001110033 ------------------------------------------------------------------- Cartesian Forces: Max 0.011098713 RMS 0.004990962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009988680 RMS 0.005025085 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.36D-02 DEPred=-2.04D-02 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9373D-01 Trust test= 6.68D-01 RLast= 1.65D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.65779 R2 0.03905 1.08145 A1 0.00000 0.00000 0.00237 A2 0.00000 0.00000 0.00000 0.00237 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 1.07882 1.66042 RFO step: Lambda=-6.11248759D-05 EMin= 2.36558332D-03 Quartic linear search produced a step of 0.00482. Iteration 1 RMS(Cart)= 0.00230164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11187 0.00999 0.00014 0.00594 0.00608 2.11795 R2 2.24647 -0.00111 0.00078 -0.00179 -0.00101 2.24545 A1 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009989 0.000450 NO RMS Force 0.005025 0.000300 NO Maximum Displacement 0.003713 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-3.090021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.080843 2 7 0 0.000000 0.000000 1.039928 3 8 0 0.000000 0.000000 -1.269085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.120771 0.000000 3 O 1.188242 2.309013 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.075479 2 7 0 0.000000 0.000000 -1.196250 3 8 0 0.000000 0.000000 1.112763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6585458 12.6585458 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.9088980289 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 4.75D-05 NBF= 39 6 18 18 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 39 6 18 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385415/Gau-10141.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=20085995. 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. SCF Done: E(RB3LYP) = -184.724300783 A.U. after 9 cycles NFock= 9 Conv=0.10D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 -0.003196273 2 7 -0.000000000 -0.000000000 0.002342544 3 8 -0.000000000 -0.000000000 0.000853730 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196273 RMS 0.001351235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002342544 RMS 0.001246632 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.84D-05 DEPred=-3.09D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 6.16D-03 DXNew= 8.4853D-01 1.8478D-02 Trust test= 1.24D+00 RLast= 6.16D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.28130 R2 0.13669 1.07318 A1 0.00000 0.00000 0.00237 A2 0.00000 0.00000 0.00000 0.00237 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 1.00545 1.34903 RFO step: Lambda=-5.61874809D-07 EMin= 2.36558332D-03 Quartic linear search produced a step of 0.32834. Iteration 1 RMS(Cart)= 0.00069729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11795 0.00234 0.00199 -0.00002 0.00197 2.11992 R2 2.24545 -0.00085 -0.00033 -0.00072 -0.00105 2.24440 A1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.001008 0.001800 YES RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-2.716041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.081376 2 7 0 0.000000 0.000000 1.040437 3 8 0 0.000000 0.000000 -1.269061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.121813 0.000000 3 O 1.187685 2.309499 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.074945 2 7 0 0.000000 0.000000 -1.196758 3 8 0 0.000000 0.000000 1.112740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6537570 12.6537570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.8963861257 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 4.78D-05 NBF= 39 6 18 18 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 39 6 18 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385415/Gau-10141.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=20085995. 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. SCF Done: E(RB3LYP) = -184.724303615 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 -0.000180169 2 7 -0.000000000 -0.000000000 -0.000037595 3 8 -0.000000000 -0.000000000 0.000217764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217764 RMS 0.000095041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000217764 RMS 0.000110492 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.83D-06 DEPred=-2.72D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-03 DXNew= 8.4853D-01 6.7025D-03 Trust test= 1.04D+00 RLast= 2.23D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.32606 R2 0.22149 1.01895 A1 0.00000 0.00000 0.00237 A2 0.00000 0.00000 0.00000 0.00237 ITU= 1 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.90299 1.44202 RFO step: Lambda=-4.21437958D-08 EMin= 2.36558332D-03 Quartic linear search produced a step of 0.02903. Iteration 1 RMS(Cart)= 0.00008643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11992 -0.00004 0.00006 -0.00005 0.00001 2.11993 R2 2.24440 -0.00022 -0.00003 -0.00018 -0.00022 2.24418 A1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-2.330655D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1218 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1877 -DE/DX = -0.0002 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.081376 2 7 0 0.000000 0.000000 1.040437 3 8 0 0.000000 0.000000 -1.269061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.121813 0.000000 3 O 1.187685 2.309499 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.074945 2 7 0 0.000000 0.000000 -1.196758 3 8 0 0.000000 0.000000 1.112740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6537570 12.6537570 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23292 -14.55082 -14.41989 -1.25680 -1.10350 Alpha occ. eigenvalues -- -0.61516 -0.57474 -0.57474 -0.48889 -0.35510 Alpha occ. eigenvalues -- -0.35510 Alpha virt. eigenvalues -- -0.02986 -0.02986 0.00172 0.07981 0.09136 Alpha virt. eigenvalues -- 0.09136 0.13540 0.15481 0.15481 0.16594 Alpha virt. eigenvalues -- 0.22744 0.25636 0.25636 0.31637 0.35042 Alpha virt. eigenvalues -- 0.58287 0.68263 0.68263 0.76170 0.76170 Alpha virt. eigenvalues -- 0.78185 0.78185 0.78991 0.85703 1.01291 Alpha virt. eigenvalues -- 1.03640 1.03640 1.06193 1.08459 1.08459 Alpha virt. eigenvalues -- 1.12740 1.12740 1.18935 1.58138 1.58138 Alpha virt. eigenvalues -- 1.63906 1.68547 1.68547 1.94736 2.31505 Alpha virt. eigenvalues -- 2.31505 2.55237 2.68874 3.65355 3.65355 Alpha virt. eigenvalues -- 3.95903 3.95903 4.33137 4.42744 4.53668 Alpha virt. eigenvalues -- 4.53668 4.53744 4.53744 4.68432 4.72266 Alpha virt. eigenvalues -- 4.72266 5.01277 5.01277 5.16990 5.16990 Alpha virt. eigenvalues -- 5.90939 6.10163 6.65657 6.65657 6.92701 Alpha virt. eigenvalues -- 6.92701 7.22043 35.22797 36.04137 49.97030 Condensed to atoms (all electrons): 1 2 3 1 N 5.656303 0.709402 0.305724 2 N 0.709402 6.498633 -0.100531 3 O 0.305724 -0.100531 8.015873 Mulliken charges: 1 1 N 0.328571 2 N -0.107504 3 O -0.221067 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.328571 2 N -0.107504 3 O -0.221067 Electronic spatial extent (au): = 108.4811 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1013 Tot= 0.1013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3755 YY= -15.3755 ZZ= -19.2375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2873 YY= 1.2873 ZZ= -2.5746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.2140 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0063 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.6466 YYYY= -12.6466 ZZZZ= -107.4954 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2155 XXZZ= -19.7504 YYZZ= -19.7504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.089638612575D+01 E-N=-5.553717078182D+02 KE= 1.841493511647D+02 Symmetry A1 KE= 1.676230295133D+02 Symmetry A2 KE=-2.113460431306D-51 Symmetry B1 KE= 8.263160825680D+00 Symmetry B2 KE= 8.263160825680D+00 B after Tr= 0.000000 0.000000 -0.018119 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N N,1,B1 O,1,B2,2,A1 Variables: B1=1.12181347 B2=1.18768543 A1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\N2O1\ESSELMAN\05-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\ON2 nitrous oxide\\0,1\N,0.,0., -0.0813760131\N,0.,0.,1.0404374606\O,0.,0.,-1.2690614475\\Version=ES64 L-G16RevC.01\State=1-SG\HF=-184.7243036\RMSD=7.528e-09\RMSF=9.504e-05\ Dipole=0.,0.,0.039838\Quadrupole=0.9570851,0.9570851,-1.9141703,0.,0., 0.\PG=C*V [C*(N1N1O1)]\\@ The archive entry for this job was punched. THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 2 minutes 5.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 06:36:16 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385415/Gau-10141.chk" ----------------- ON2 nitrous oxide ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,-0.0813760131 N,0,0.,0.,1.0404374606 O,0,0.,0.,-1.2690614475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1218 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1877 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.081376 2 7 0 0.000000 0.000000 1.040437 3 8 0 0.000000 0.000000 -1.269061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.121813 0.000000 3 O 1.187685 2.309499 0.000000 Stoichiometry N2O Framework group C*V[C*(NNO)] Deg. of freedom 2 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.074945 2 7 0 0.000000 0.000000 -1.196758 3 8 0 0.000000 0.000000 1.112740 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6537570 12.6537570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 45 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 81 basis functions, 126 primitive gaussians, 87 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.8963861257 Hartrees. NAtoms= 3 NActive= 3 NUniq= 3 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. One-electron integrals computed using PRISM. NBasis= 81 RedAO= T EigKep= 4.78D-05 NBF= 39 6 18 18 NBsUse= 81 1.00D-06 EigRej= -1.00D+00 NBFU= 39 6 18 18 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385415/Gau-10141.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=20085995. 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. SCF Done: E(RB3LYP) = -184.724303615 A.U. after 1 cycles NFock= 1 Conv=0.78D-09 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 81 NOA= 11 NOB= 11 NVA= 70 NVB= 70 **** Warning!!: The largest alpha MO coefficient is 0.74414129D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=20032901. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 6.42D-15 8.33D-09 XBig12= 5.09D+01 4.84D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 6.42D-15 8.33D-09 XBig12= 4.43D+01 2.10D+00. 9 vectors produced by pass 2 Test12= 6.42D-15 8.33D-09 XBig12= 5.25D-01 1.82D-01. 9 vectors produced by pass 3 Test12= 6.42D-15 8.33D-09 XBig12= 6.32D-03 1.81D-02. 9 vectors produced by pass 4 Test12= 6.42D-15 8.33D-09 XBig12= 3.01D-05 1.68D-03. 9 vectors produced by pass 5 Test12= 6.42D-15 8.33D-09 XBig12= 1.76D-07 1.18D-04. 5 vectors produced by pass 6 Test12= 6.42D-15 8.33D-09 XBig12= 3.04D-10 3.83D-06. 2 vectors produced by pass 7 Test12= 6.42D-15 8.33D-09 XBig12= 5.08D-13 1.92D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 61 with 9 vectors. Isotropic polarizability for W= 0.000000 17.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23292 -14.55082 -14.41989 -1.25680 -1.10350 Alpha occ. eigenvalues -- -0.61516 -0.57474 -0.57474 -0.48889 -0.35510 Alpha occ. eigenvalues -- -0.35510 Alpha virt. eigenvalues -- -0.02986 -0.02986 0.00172 0.07981 0.09136 Alpha virt. eigenvalues -- 0.09136 0.13540 0.15481 0.15481 0.16594 Alpha virt. eigenvalues -- 0.22744 0.25636 0.25636 0.31637 0.35042 Alpha virt. eigenvalues -- 0.58287 0.68263 0.68263 0.76170 0.76170 Alpha virt. eigenvalues -- 0.78185 0.78185 0.78991 0.85703 1.01291 Alpha virt. eigenvalues -- 1.03640 1.03640 1.06193 1.08459 1.08459 Alpha virt. eigenvalues -- 1.12740 1.12740 1.18935 1.58138 1.58138 Alpha virt. eigenvalues -- 1.63906 1.68547 1.68547 1.94736 2.31505 Alpha virt. eigenvalues -- 2.31505 2.55237 2.68874 3.65355 3.65355 Alpha virt. eigenvalues -- 3.95903 3.95903 4.33137 4.42744 4.53668 Alpha virt. eigenvalues -- 4.53668 4.53744 4.53744 4.68432 4.72266 Alpha virt. eigenvalues -- 4.72266 5.01277 5.01277 5.16990 5.16990 Alpha virt. eigenvalues -- 5.90939 6.10163 6.65657 6.65658 6.92701 Alpha virt. eigenvalues -- 6.92701 7.22043 35.22797 36.04137 49.97030 Condensed to atoms (all electrons): 1 2 3 1 N 5.656303 0.709402 0.305724 2 N 0.709402 6.498633 -0.100531 3 O 0.305724 -0.100531 8.015873 Mulliken charges: 1 1 N 0.328571 2 N -0.107504 3 O -0.221067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.328571 2 N -0.107504 3 O -0.221067 APT charges: 1 1 N 0.846975 2 N -0.317034 3 O -0.529941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.846975 2 N -0.317034 3 O -0.529941 Electronic spatial extent (au): = 108.4811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1013 Tot= 0.1013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3755 YY= -15.3755 ZZ= -19.2375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2873 YY= 1.2873 ZZ= -2.5746 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.2140 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0063 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0063 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.6466 YYYY= -12.6466 ZZZZ= -107.4954 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2155 XXZZ= -19.7504 YYZZ= -19.7504 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.089638612575D+01 E-N=-5.553717071684D+02 KE= 1.841493508957D+02 Symmetry A1 KE= 1.676230294490D+02 Symmetry A2 KE=-4.790927565876D-51 Symmetry B1 KE= 8.263160723359D+00 Symmetry B2 KE= 8.263160723359D+00 Exact polarizability: 10.802 -0.000 10.802 0.000 -0.000 31.897 Approx polarizability: 14.324 -0.000 14.324 -0.000 -0.000 72.739 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0011 -0.0010 0.0002 10.4392 10.4392 610.9005 Low frequencies --- 610.9005 1313.2382 2317.0173 Diagonal vibrational polarizability: 0.3585484 0.3585484 3.0327168 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 PI PI SG Frequencies -- 610.9005 610.9005 1313.2382 Red. masses -- 14.2523 14.2523 15.1171 Frc consts -- 3.1338 3.1338 15.3605 IR Inten -- 4.9723 4.9723 69.8835 Atom AN X Y Z X Y Z X Y Z 1 7 0.26 0.79 0.00 0.79 -0.26 0.00 -0.00 0.00 -0.23 2 7 -0.13 -0.41 0.00 -0.41 0.13 -0.00 0.00 -0.00 -0.62 3 8 -0.11 -0.34 -0.00 -0.34 0.11 0.00 0.00 -0.00 0.75 4 SG Frequencies -- 2317.0173 Red. masses -- 14.0815 Frc consts -- 44.5408 IR Inten -- 387.4590 Atom AN X Y Z 1 7 -0.00 0.00 0.80 2 7 0.00 -0.00 -0.57 3 8 0.00 -0.00 -0.20 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 44.00106 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 142.624929 142.624929 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.60728 Rotational constant (GHZ): 12.653757 Zero-point vibrational energy 29021.7 (Joules/Mol) 6.93636 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 878.95 878.95 1889.46 3333.67 (Kelvin) Zero-point correction= 0.011054 (Hartree/Particle) Thermal correction to Energy= 0.013733 Thermal correction to Enthalpy= 0.014677 Thermal correction to Gibbs Free Energy= -0.010248 Sum of electronic and zero-point Energies= -184.713250 Sum of electronic and thermal Energies= -184.710570 Sum of electronic and thermal Enthalpies= -184.709626 Sum of electronic and thermal Free Energies= -184.734552 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.618 7.131 52.460 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.271 Rotational 0.592 1.987 14.301 Vibrational 7.136 2.163 0.889 Vibration 1 0.970 1.009 0.431 Vibration 2 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.517448D+05 4.713867 10.854080 Total V=0 0.628429D+10 9.798256 22.561319 Vib (Bot) 0.918704D-05 -5.036824 -11.597717 Vib (Bot) 1 0.241681D+00 -0.616757 -1.420136 Vib (Bot) 2 0.241681D+00 -0.616757 -1.420136 Vib (V=0) 0.111575D+01 0.047565 0.109523 Vib (V=0) 1 0.105535D+01 0.023395 0.053869 Vib (V=0) 2 0.105535D+01 0.023395 0.053869 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114723D+08 7.059649 16.255442 Rotational 0.490956D+03 2.691043 6.196354 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 -0.000180237 2 7 -0.000000000 -0.000000000 -0.000037579 3 8 -0.000000000 -0.000000000 0.000217816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217816 RMS 0.000095068 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217816 RMS 0.000110517 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 A1 A2 R1 1.24778 R2 0.08394 0.76310 A1 -0.00000 -0.00000 0.15966 A2 0.00000 -0.00000 -0.00000 0.15966 ITU= 0 Eigenvalues --- 0.15966 0.15966 0.74897 1.26191 Angle between quadratic step and forces= 7.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11992 -0.00004 0.00000 -0.00001 -0.00001 2.11991 R2 2.24440 -0.00022 0.00000 -0.00028 -0.00028 2.24412 A1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-3.116111D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1218 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1877 -DE/DX = -0.0002 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.398375D-01 0.101257D+00 0.337756D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.398375D-01 0.101257D+00 0.337756D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.178335D+02 0.264265D+01 0.294035D+01 aniso 0.210955D+02 0.312603D+01 0.347818D+01 xx 0.108017D+02 0.160064D+01 0.178095D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.108017D+02 0.160064D+01 0.178095D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.318972D+02 0.472667D+01 0.525913D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 0.00000000 -0.15377838 7 0.00000000 0.00000000 1.96614185 8 0.00000000 0.00000000 -2.39817857 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.398375D-01 0.101257D+00 0.337756D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.398375D-01 0.101257D+00 0.337756D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.178335D+02 0.264265D+01 0.294035D+01 aniso 0.210955D+02 0.312603D+01 0.347818D+01 xx 0.108017D+02 0.160064D+01 0.178095D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.108017D+02 0.160064D+01 0.178095D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.318972D+02 0.472667D+01 0.525913D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\N2O1\ESSELMAN\05-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\ON2 nitrous oxide\\0,1\N,0.,0.,-0.0813760131\N,0.,0.,1.0404 374606\O,0.,0.,-1.2690614475\\Version=ES64L-G16RevC.01\State=1-SG\HF=- 184.7243036\RMSD=7.773e-10\RMSF=9.507e-05\ZeroPoint=0.0110538\Thermal= 0.0137331\ETot=-184.7105705\HTot=-184.7096263\GTot=-184.7345519\Dipole =0.,0.,0.0398375\DipoleDeriv=0.2208976,0.,0.,0.,0.2208976,0.,0.,0.,2.0 991308,-0.1044722,0.,0.,0.,-0.1044722,0.,0.,0.,-0.7421573,-0.1164254,0 .,0.,0.,-0.1164254,0.,0.,0.,-1.3569735\Polar=10.801663,0.,10.801663,0. ,0.,31.8971797\Quadrupole=0.9570853,0.9570853,-1.9141706,0.,0.,0.\PG=C *V [C*(N1N1O1)]\NImag=0\\0.13444685,0.,0.13444685,0.,0.,1.84299645,-0. 06910175,0.,0.,0.03554716,0.,-0.06910175,0.,0.,0.03554716,0.,0.,-1.163 83799,0.,0.,1.24777999,-0.06534510,0.,0.,0.03355459,0.,0.,0.03179051,0 .,-0.06534510,0.,0.,0.03355459,0.,0.,0.03179051,0.,0.,-0.67915846,0.,0 .,-0.08394200,0.,0.,0.76310045\\0.,0.,0.00018024,0.,0.,0.00003758,0.,0 .,-0.00021782\\\@ The archive entry for this job was punched. SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 06:36:21 2026.