Entering Gaussian System, Link 0=g09 Input=n2oopt.com Output=n2oopt.log Initial command: /gaussian/g09/l1.exe "/gaussian/scratch/Gau-13184.inp" -scrdir="/gaussian/scratch/" Entering Link 1 = /gaussian/g09/l1.exe PID= 13185. 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 on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 7-Nov-2014 ****************************************** %chk=cisopt.chk Default route: MaxDisk=100GB ---------------------------------------------------------------------- #N B3LYP/cc-pVTZ Opt=(MaxCycle=200) Freq SCF(Tight,MaxCycle=1000) Test ---------------------------------------------------------------------- 1/6=200,14=-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=-5/1,2,3; 4//1; 5/5=2,7=1000,32=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=200,14=-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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,7=1000,32=2,38=5/2; 7//1,2,3,16; 1/6=200,14=-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; ---------------- N2O Optimization ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0 0.22756 -0.34925 1.81659 N 0 0.82585 -0.23059 0.44624 O 0 1.22871 -0.15069 -0.47647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(2,3) 1.01 estimate D2E/DX2 ! ! A1 L(1,2,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-1,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number 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 0.227555 -0.349250 1.816594 2 7 0 0.825854 -0.230590 0.446242 3 8 0 1.228713 -0.150691 -0.476472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.499969 0.000000 3 O 2.509959 1.009990 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 -1.389975 2 7 0 0.000000 0.000000 0.109994 3 8 0 0.000000 0.000000 1.119984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.6874301 10.6874301 Standard basis: CC-pVTZ (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 156 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 58.4341522538 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= 90 RedAO= T EigKep= 3.35D-03 NBF= 39 9 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 39 9 21 21 ExpMin= 1.72D-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=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) (PI) (PI) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=11599007. 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 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -184.550916220 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0039 ********************************************************************** 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) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PHI) (PHI) (PHI) (PHI) (PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.31106 -14.55835 -14.40073 -1.42986 -0.87061 Alpha occ. eigenvalues -- -0.67756 -0.64106 -0.64106 -0.49505 -0.27918 Alpha occ. eigenvalues -- -0.27918 Alpha virt. eigenvalues -- -0.06162 -0.06162 0.00567 0.20446 0.37897 Alpha virt. eigenvalues -- 0.37897 0.43744 0.47126 0.50651 0.50651 Alpha virt. eigenvalues -- 0.56375 0.63641 0.63641 0.82241 0.82241 Alpha virt. eigenvalues -- 0.83915 0.92581 1.01121 1.01121 1.10044 Alpha virt. eigenvalues -- 1.10047 1.33768 1.55459 1.55459 1.59264 Alpha virt. eigenvalues -- 1.59264 1.64240 2.11871 2.11871 2.22514 Alpha virt. eigenvalues -- 2.37148 2.74396 2.74396 2.93411 2.93411 Alpha virt. eigenvalues -- 3.07850 3.34128 3.56288 3.56288 3.63646 Alpha virt. eigenvalues -- 3.63646 3.65490 3.67527 3.67527 3.91937 Alpha virt. eigenvalues -- 3.91937 4.04331 4.04331 4.13090 4.13090 Alpha virt. eigenvalues -- 4.18701 4.18701 4.28841 4.28841 4.45080 Alpha virt. eigenvalues -- 4.48014 4.48017 4.61195 4.75724 4.75724 Alpha virt. eigenvalues -- 5.04078 5.04078 5.09013 5.09013 5.23125 Alpha virt. eigenvalues -- 5.40865 5.82195 5.82195 6.12280 6.12281 Alpha virt. eigenvalues -- 6.62368 6.62368 6.72270 7.32340 7.55265 Alpha virt. eigenvalues -- 7.55265 8.17145 8.51700 19.39084 Condensed to atoms (all electrons): 1 2 3 1 N 6.864409 0.422860 -0.042746 2 N 0.422860 5.909979 0.589919 3 O -0.042746 0.589919 7.285546 Mulliken charges: 1 1 N -0.244523 2 N 0.077242 3 O 0.167281 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.244523 2 N 0.077242 3 O 0.167281 Electronic spatial extent (au): = 121.4302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.3397 Tot= 2.3397 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8847 YY= -15.8847 ZZ= -17.9923 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7025 YY= 0.7025 ZZ= -1.4051 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 7.7515 XYY= 0.0000 XXY= 0.0000 XXZ= 3.6034 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.6034 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3962 YYYY= -13.3962 ZZZZ= -116.5146 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4654 XXZZ= -22.6679 YYZZ= -22.6679 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.843415225382D+01 E-N=-5.497208111142D+02 KE= 1.838338904408D+02 Symmetry A1 KE= 1.675849091905D+02 Symmetry A2 KE= 1.264460449812D-31 Symmetry B1 KE= 8.124490625155D+00 Symmetry B2 KE= 8.124490625155D+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 0.078519631 0.015572745 -0.179842437 2 7 -0.258211509 -0.051210912 0.591411173 3 8 0.179691878 0.035638167 -0.411568736 ------------------------------------------------------------------- Cartesian Forces: Max 0.591411173 RMS 0.270957589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.450497586 RMS 0.245814574 Search for a local minimum. Step number 1 out of a maximum of 100 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 0.32381 R2 0.00000 3.10379 A1 0.00000 0.00000 0.06454 A2 0.00000 0.00000 0.00000 0.06454 ITU= 0 Eigenvalues --- 0.06454 0.06454 0.32381 3.10379 RFO step: Lambda=-1.45107158D-01 EMin= 6.45388590D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.679 Iteration 1 RMS(Cart)= 0.07075185 RMS(Int)= 0.04243162 Iteration 2 RMS(Cart)= 0.03464523 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.18D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83453 -0.19685 0.00000 -0.28486 -0.28486 2.54967 R2 1.90861 0.45050 0.00000 0.09409 0.09409 2.00269 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 0.450498 0.000450 NO RMS Force 0.245815 0.000300 NO Maximum Displacement 0.144845 0.001800 NO RMS Displacement 0.102630 0.001200 NO Predicted change in Energy=-7.158677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.261020 -0.342613 1.739945 2 7 0 0.799191 -0.235878 0.507310 3 8 0 1.221911 -0.152040 -0.460891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.349226 0.000000 3 O 2.409006 1.059781 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 -1.305301 2 7 0 0.000000 0.000000 0.043924 3 8 0 0.000000 0.000000 1.103705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.6527189 11.6527189 Standard basis: CC-pVTZ (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 156 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 59.4818238975 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= 90 RedAO= T EigKep= 3.12D-03 NBF= 39 9 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 39 9 21 21 Initial guess from the checkpoint file: "cisopt.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 (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.72D-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=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=11599007. 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(RB3LYP) = -184.644525941 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0058 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 0.086568860 0.017169143 -0.198278502 2 7 -0.192952593 -0.038268156 0.441941259 3 8 0.106383733 0.021099013 -0.243662757 ------------------------------------------------------------------- Cartesian Forces: Max 0.441941259 RMS 0.197834035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.266709966 RMS 0.171928414 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.36D-02 DEPred=-7.16D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.31D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.20080 R2 0.82240 4.44320 A1 0.00000 0.00000 0.06454 A2 0.00000 0.00000 0.00000 0.06454 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07934701 RMS(Int)= 0.18486327 Iteration 2 RMS(Cart)= 0.08164966 RMS(Int)= 0.08486327 Iteration 3 RMS(Cart)= 0.06929057 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54967 -0.21703 -0.56973 0.00000 -0.56973 1.97994 R2 2.00269 0.26671 0.18818 0.00000 0.18818 2.19087 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 0.266710 0.000450 NO RMS Force 0.171928 0.000300 NO Maximum Displacement 0.289690 0.001800 NO RMS Displacement 0.205260 0.001200 NO Predicted change in Energy=-1.507508D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.327950 -0.329339 1.586648 2 7 0 0.745866 -0.246454 0.629447 3 8 0 1.208306 -0.154738 -0.429730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.047739 0.000000 3 O 2.207100 1.159361 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 -1.135954 2 7 0 0.000000 0.000000 -0.088214 3 8 0 0.000000 0.000000 1.071147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 13.8345332 13.8345332 Standard basis: CC-pVTZ (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 156 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 63.7354163321 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= 90 RedAO= T EigKep= 9.91D-04 NBF= 39 9 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 39 9 21 21 Initial guess from the checkpoint file: "cisopt.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 (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.72D-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=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=11599007. 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(RB3LYP) = -184.718887286 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0024 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 -0.094731384 -0.018788010 0.216974058 2 7 0.074167912 0.014709671 -0.169875201 3 8 0.020563471 0.004078339 -0.047098856 ------------------------------------------------------------------- Cartesian Forces: Max 0.216974058 RMS 0.102000760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.237496876 RMS 0.121513947 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 A1 A2 R1 0.85545 R2 0.17454 1.67179 A1 0.00000 0.00000 0.06454 A2 0.00000 0.00000 0.00000 0.06454 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06454 0.06454 0.81970 1.70755 RFO step: Lambda=-1.11400277D-02 EMin= 6.45388590D-02 Quartic linear search produced a step of -0.22568. Iteration 1 RMS(Cart)= 0.07396560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.47D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97994 0.23750 0.12857 0.03483 0.16341 2.14335 R2 2.19087 0.05155 -0.04247 0.07390 0.03143 2.22230 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 0.237497 0.000450 NO RMS Force 0.121514 0.000300 NO Maximum Displacement 0.109096 0.001800 NO RMS Displacement 0.073966 0.001200 NO Predicted change in Energy=-2.728581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.302745 -0.334338 1.644379 2 7 0 0.755152 -0.244612 0.608178 3 8 0 1.224225 -0.151581 -0.466193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.134211 0.000000 3 O 2.310203 1.175992 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 -1.200959 2 7 0 0.000000 0.000000 -0.066748 3 8 0 0.000000 0.000000 1.109244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.6535942 12.6535942 Standard basis: CC-pVTZ (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 156 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 60.8879191375 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= 90 RedAO= T EigKep= 1.42D-03 NBF= 39 9 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 39 9 21 21 Initial guess from the checkpoint file: "cisopt.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 (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.72D-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=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=11599007. 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(RB3LYP) = -184.734797533 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0059 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 0.010989295 0.002179499 -0.025170032 2 7 -0.014797708 -0.002934819 0.033892874 3 8 0.003808413 0.000755320 -0.008722842 ------------------------------------------------------------------- Cartesian Forces: Max 0.033892874 RMS 0.015728672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.027550778 RMS 0.014579162 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.59D-02 DEPred=-2.73D-02 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9921D-01 Trust test= 5.83D-01 RLast= 1.66D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.61945 R2 0.01325 1.26765 A1 0.00000 0.00000 0.06454 A2 0.00000 0.00000 0.00000 0.06454 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06454 0.06454 1.26716 1.61995 RFO step: Lambda=-1.42549328D-04 EMin= 6.45388590D-02 Quartic linear search produced a step of -0.12543. Iteration 1 RMS(Cart)= 0.00805095 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 2.71D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.14335 -0.02755 -0.02050 -0.00166 -0.02215 2.12119 R2 2.22230 0.00955 -0.00394 0.01045 0.00651 2.22882 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 0.027551 0.000450 NO RMS Force 0.014579 0.000300 NO Maximum Displacement 0.011509 0.001800 NO RMS Displacement 0.008051 0.001200 NO Predicted change in Energy=-2.501625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.305404 -0.333810 1.638288 2 7 0 0.753135 -0.245012 0.612798 3 8 0 1.223583 -0.151709 -0.464722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.122488 0.000000 3 O 2.301926 1.179438 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 -1.194219 2 7 0 0.000000 0.000000 -0.071731 3 8 0 0.000000 0.000000 1.107707 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7400038 12.7400038 Standard basis: CC-pVTZ (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 156 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.0991724750 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= 90 RedAO= T EigKep= 1.35D-03 NBF= 39 9 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 39 9 21 21 Initial guess from the checkpoint file: "cisopt.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 (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=11599007. 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(RB3LYP) = -184.735171936 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0056 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 0.000530083 0.000105131 -0.001214109 2 7 -0.002880209 -0.000571230 0.006596870 3 8 0.002350126 0.000466099 -0.005382761 ------------------------------------------------------------------- Cartesian Forces: Max 0.006596870 RMS 0.003137961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005891898 RMS 0.003019957 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.74D-04 DEPred=-2.50D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 8.4853D-01 6.9272D-02 Trust test= 1.50D+00 RLast= 2.31D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.23014 R2 0.15811 1.09927 A1 0.00000 0.00000 0.06454 A2 0.00000 0.00000 0.00000 0.06454 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06454 0.06454 0.99359 1.33582 RFO step: Lambda=-2.77079666D-05 EMin= 6.45388590D-02 Quartic linear search produced a step of 0.10711. Iteration 1 RMS(Cart)= 0.00201888 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12119 -0.00133 -0.00237 0.00068 -0.00169 2.11950 R2 2.22882 0.00589 0.00070 0.00487 0.00557 2.23439 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 0.005892 0.000450 NO RMS Force 0.003020 0.000300 NO Maximum Displacement 0.002876 0.001800 NO RMS Displacement 0.002019 0.001200 NO Predicted change in Energy=-1.774349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.305250 -0.333841 1.638640 2 7 0 0.752624 -0.245113 0.613968 3 8 0 1.224247 -0.151577 -0.466244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.121592 0.000000 3 O 2.303977 1.182386 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 -1.194680 2 7 0 0.000000 0.000000 -0.073088 3 8 0 0.000000 0.000000 1.109297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7161032 12.7161032 Standard basis: CC-pVTZ (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 156 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.0435405966 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= 90 RedAO= T EigKep= 1.35D-03 NBF= 39 9 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 39 9 21 21 Initial guess from the checkpoint file: "cisopt.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 (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=11599007. 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(RB3LYP) = -184.735193372 A.U. after 9 cycles NFock= 9 Conv=0.83D-09 -V/T= 2.0056 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 -0.000149350 -0.000029620 0.000342073 2 7 -0.000462002 -0.000091629 0.001058177 3 8 0.000611352 0.000121249 -0.001400250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400250 RMS 0.000652425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001532694 RMS 0.000788883 Search for a local minimum. Step number 6 out of a maximum of 100 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= -2.14D-05 DEPred=-1.77D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-03 DXNew= 8.4853D-01 1.7464D-02 Trust test= 1.21D+00 RLast= 5.82D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.32530 R2 0.09713 0.81223 A1 0.00000 0.00000 0.06454 A2 0.00000 0.00000 0.00000 0.06454 ITU= 1 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.06454 0.06454 0.79446 1.34307 RFO step: Lambda=-6.23120962D-07 EMin= 6.45388590D-02 Quartic linear search produced a step of 0.29493. Iteration 1 RMS(Cart)= 0.00080259 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.05D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11950 0.00037 -0.00050 0.00064 0.00014 2.11964 R2 2.23439 0.00153 0.00164 0.00025 0.00189 2.23628 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 0.001533 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000803 0.001200 YES Predicted change in Energy=-1.459799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.305097 -0.333871 1.638990 2 7 0 0.752501 -0.245138 0.614251 3 8 0 1.224524 -0.151522 -0.466876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.121666 0.000000 3 O 2.305053 1.183387 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 -1.195095 2 7 0 0.000000 0.000000 -0.073429 3 8 0 0.000000 0.000000 1.109958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7039479 12.7039479 Standard basis: CC-pVTZ (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 156 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.0148081681 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= 90 RedAO= T EigKep= 1.35D-03 NBF= 39 9 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 39 9 21 21 Initial guess from the checkpoint file: "cisopt.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 (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (SG) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (DLTA) (SG) (DLTA) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PHI) (PHI) (PI) (PHI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=11599007. 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(RB3LYP) = -184.735194868 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0056 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 -0.000019444 -0.000003856 0.000044535 2 7 0.000011619 0.000002304 -0.000026611 3 8 0.000007826 0.000001552 -0.000017924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044535 RMS 0.000020027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048748 RMS 0.000026274 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.50D-06 DEPred=-1.46D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-03 DXNew= 8.4853D-01 5.6925D-03 Trust test= 1.03D+00 RLast= 1.90D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.23543 R2 0.08088 0.79360 A1 0.00000 0.00000 0.06454 A2 0.00000 0.00000 0.00000 0.06454 ITU= 1 1 1 1 0 Eigenvalues --- 0.06454 0.06454 0.77926 1.24977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01511 -0.01511 Iteration 1 RMS(Cart)= 0.00002113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.70D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11964 0.00005 0.00000 0.00004 0.00004 2.11968 R2 2.23628 0.00002 0.00003 -0.00001 0.00002 2.23630 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 0.000049 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-1.132905D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1217 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1834 -DE/DX = 0.0 ! ! A1 L(1,2,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-1,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.305097 -0.333871 1.638990 2 7 0 0.752501 -0.245138 0.614251 3 8 0 1.224524 -0.151522 -0.466876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.121666 0.000000 3 O 2.305053 1.183387 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 -1.195095 2 7 0 0.000000 0.000000 -0.073429 3 8 0 0.000000 0.000000 1.109958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7039479 12.7039479 ********************************************************************** 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) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (PHI) (PHI) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23130 -14.54958 -14.41727 -1.25172 -1.09602 Alpha occ. eigenvalues -- -0.60939 -0.57140 -0.57140 -0.48243 -0.34926 Alpha occ. eigenvalues -- -0.34926 Alpha virt. eigenvalues -- -0.01901 -0.01901 0.10608 0.27514 0.37912 Alpha virt. eigenvalues -- 0.37912 0.40785 0.47949 0.50613 0.50613 Alpha virt. eigenvalues -- 0.54428 0.66717 0.66717 0.78632 0.78632 Alpha virt. eigenvalues -- 0.87639 0.89719 1.08707 1.08707 1.15004 Alpha virt. eigenvalues -- 1.15004 1.35488 1.58617 1.58618 1.64908 Alpha virt. eigenvalues -- 1.64908 1.82002 2.14757 2.20903 2.20903 Alpha virt. eigenvalues -- 2.52679 2.73910 2.73910 2.93068 3.07722 Alpha virt. eigenvalues -- 3.07722 3.43165 3.43467 3.43467 3.56121 Alpha virt. eigenvalues -- 3.56121 3.62167 3.62167 3.99312 4.01500 Alpha virt. eigenvalues -- 4.01500 4.03412 4.03412 4.14456 4.20816 Alpha virt. eigenvalues -- 4.20816 4.24196 4.24197 4.46305 4.46306 Alpha virt. eigenvalues -- 4.61039 4.61039 4.69809 4.88706 4.88706 Alpha virt. eigenvalues -- 5.08661 5.08661 5.27598 5.67765 5.67765 Alpha virt. eigenvalues -- 5.82039 5.82039 6.01515 6.20155 6.20156 Alpha virt. eigenvalues -- 6.74165 6.74165 6.77656 7.28548 7.48370 Alpha virt. eigenvalues -- 7.48370 7.79687 13.79303 16.29289 Condensed to atoms (all electrons): 1 2 3 1 N 6.533059 0.687424 -0.085102 2 N 0.687424 5.398793 0.591484 3 O -0.085102 0.591484 7.680535 Mulliken charges: 1 1 N -0.135381 2 N 0.322299 3 O -0.186917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.135381 2 N 0.322299 3 O -0.186917 Electronic spatial extent (au): = 107.7302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0374 Tot= 0.0374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1374 YY= -15.1374 ZZ= -19.0827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3151 YY= 1.3151 ZZ= -2.6302 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.2659 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0581 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0581 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.8262 YYYY= -11.8262 ZZZZ= -105.4003 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9421 XXZZ= -18.9388 YYZZ= -18.9388 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.101480816807D+01 E-N=-5.552808194771D+02 KE= 1.836997907482D+02 Symmetry A1 KE= 1.671719606204D+02 Symmetry A2 KE= 4.878738471085D-32 Symmetry B1 KE= 8.263915063911D+00 Symmetry B2 KE= 8.263915063911D+00 Test job not archived. 1\1\ UNIVERSITY OF WYOMING, CHEMISTRY-OPPIE\FOpt\RB3LYP\CC-pVTZ\N2O1\F MUTUNGA\07-Nov-2014\0\\#N B3LYP/cc-pVTZ Opt=(MaxCycle=200) Freq SCF(Ti ght,MaxCycle=1000) Test\\N2O Optimization\\0,1\N,0.3050974163,-0.33387 11319,1.6389898508\N,0.7525009942,-0.2451378869,0.6142505743\O,1.22452 3585,-0.1515219698,-0.4668764261\\Version=EM64L-G09RevD.01\State=1-SG\ HF=-184.7351949\RMSD=2.595e-09\RMSF=2.003e-05\Dipole=-0.0058648,-0.001 1632,0.0134328\Quadrupole=0.5110615,0.959381,-1.4704425,-0.0925555,1.0 688811,0.2119905\PG=C*V [C*(N1N1O1)]\\@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 0 minutes 36.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 7 14:44:37 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/6=200,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,7=1000,32=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/6=200,10=4,30=1/3; 99//99; Structure from the checkpoint file: "cisopt.chk" ---------------- N2O Optimization ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.3050974163,-0.3338711319,1.6389898508 N,0,0.7525009942,-0.2451378869,0.6142505743 O,0,1.224523585,-0.1515219698,-0.4668764261 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1217 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1834 calculate D2E/DX2 analytically ! ! A1 L(1,2,3,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-1,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.305097 -0.333871 1.638990 2 7 0 0.752501 -0.245138 0.614251 3 8 0 1.224524 -0.151522 -0.466876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 N 0.000000 2 N 1.121666 0.000000 3 O 2.305053 1.183387 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 -1.195095 2 7 0 0.000000 0.000000 -0.073429 3 8 0 0.000000 0.000000 1.109958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 12.7039479 12.7039479 Standard basis: CC-pVTZ (5D, 7F) There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 24 symmetry adapted cartesian basis functions of B1 symmetry. There are 24 symmetry adapted cartesian basis functions of B2 symmetry. There are 39 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 90 basis functions, 156 primitive gaussians, 105 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 61.0148081681 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= 90 RedAO= T EigKep= 1.35D-03 NBF= 39 9 21 21 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 39 9 21 21 Initial guess from the checkpoint file: "cisopt.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) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (PHI) (PHI) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=11599007. 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(RB3LYP) = -184.735194868 A.U. after 1 cycles NFock= 1 Conv=0.96D-09 -V/T= 2.0056 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 90 NBasis= 90 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 90 NOA= 11 NOB= 11 NVA= 79 NVB= 79 **** Warning!!: The largest alpha MO coefficient is 0.13538661D+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=10559765. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 9 vectors produced by pass 0 Test12= 7.24D-15 8.33D-09 XBig12= 4.90D+01 4.77D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.24D-15 8.33D-09 XBig12= 3.08D+01 1.99D+00. 9 vectors produced by pass 2 Test12= 7.24D-15 8.33D-09 XBig12= 5.77D-01 2.47D-01. 9 vectors produced by pass 3 Test12= 7.24D-15 8.33D-09 XBig12= 1.10D-02 2.89D-02. 9 vectors produced by pass 4 Test12= 7.24D-15 8.33D-09 XBig12= 6.44D-05 2.01D-03. 9 vectors produced by pass 5 Test12= 7.24D-15 8.33D-09 XBig12= 1.37D-07 9.97D-05. 5 vectors produced by pass 6 Test12= 7.24D-15 8.33D-09 XBig12= 1.91D-10 4.93D-06. 2 vectors produced by pass 7 Test12= 7.24D-15 8.33D-09 XBig12= 9.19D-14 1.01D-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 16.07 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) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PHI) (PHI) (PI) (PI) (SG) (PHI) (PHI) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (DLTA) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.23130 -14.54958 -14.41727 -1.25172 -1.09602 Alpha occ. eigenvalues -- -0.60939 -0.57140 -0.57140 -0.48243 -0.34926 Alpha occ. eigenvalues -- -0.34926 Alpha virt. eigenvalues -- -0.01901 -0.01901 0.10608 0.27514 0.37912 Alpha virt. eigenvalues -- 0.37912 0.40785 0.47949 0.50613 0.50613 Alpha virt. eigenvalues -- 0.54428 0.66717 0.66717 0.78632 0.78632 Alpha virt. eigenvalues -- 0.87639 0.89719 1.08707 1.08707 1.15004 Alpha virt. eigenvalues -- 1.15004 1.35488 1.58617 1.58618 1.64908 Alpha virt. eigenvalues -- 1.64908 1.82002 2.14757 2.20903 2.20903 Alpha virt. eigenvalues -- 2.52679 2.73910 2.73910 2.93068 3.07722 Alpha virt. eigenvalues -- 3.07722 3.43165 3.43467 3.43467 3.56121 Alpha virt. eigenvalues -- 3.56121 3.62167 3.62167 3.99312 4.01500 Alpha virt. eigenvalues -- 4.01500 4.03412 4.03412 4.14456 4.20816 Alpha virt. eigenvalues -- 4.20816 4.24196 4.24197 4.46305 4.46306 Alpha virt. eigenvalues -- 4.61039 4.61039 4.69809 4.88706 4.88706 Alpha virt. eigenvalues -- 5.08661 5.08661 5.27598 5.67765 5.67765 Alpha virt. eigenvalues -- 5.82039 5.82039 6.01515 6.20155 6.20156 Alpha virt. eigenvalues -- 6.74165 6.74165 6.77656 7.28548 7.48370 Alpha virt. eigenvalues -- 7.48370 7.79687 13.79303 16.29289 Condensed to atoms (all electrons): 1 2 3 1 N 6.533058 0.687424 -0.085102 2 N 0.687424 5.398793 0.591484 3 O -0.085102 0.591484 7.680535 Mulliken charges: 1 1 N -0.135381 2 N 0.322298 3 O -0.186917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.135381 2 N 0.322298 3 O -0.186917 APT charges: 1 1 N -0.325780 2 N 0.851793 3 O -0.526013 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.325780 2 N 0.851793 3 O -0.526013 Electronic spatial extent (au): = 107.7302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0374 Tot= 0.0374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.1374 YY= -15.1374 ZZ= -19.0827 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3151 YY= 1.3151 ZZ= -2.6302 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.2659 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0581 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0581 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.8262 YYYY= -11.8262 ZZZZ= -105.4003 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.9421 XXZZ= -18.9388 YYZZ= -18.9388 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.101480816807D+01 E-N=-5.552808201001D+02 KE= 1.836997909861D+02 Symmetry A1 KE= 1.671719606336D+02 Symmetry A2 KE= 2.444647360137D-31 Symmetry B1 KE= 8.263915176246D+00 Symmetry B2 KE= 8.263915176246D+00 Exact polarizability: 9.344 0.000 9.344 0.000 0.000 29.511 Approx polarizability: 12.881 0.000 12.881 0.000 0.000 70.970 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 --- -0.0015 -0.0004 0.0005 4.4130 4.4130 620.8292 Low frequencies --- 620.8292 1329.7250 2348.9279 Diagonal vibrational polarizability: 0.5161038 0.5161038 2.7073615 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 -- 620.8291 620.8291 1329.7250 Red. masses -- 14.2532 14.2532 15.1101 Frc consts -- 3.2367 3.2367 15.7413 IR Inten -- 7.3918 7.3918 62.3635 Atom AN X Y Z X Y Z X Y Z 1 7 -0.28 0.32 0.00 0.32 0.28 0.00 0.00 0.00 0.63 2 7 0.54 -0.63 0.00 -0.63 -0.54 0.00 0.00 0.00 0.22 3 8 -0.23 0.27 0.00 0.27 0.23 0.00 0.00 0.00 -0.75 4 SG Frequencies -- 2348.9279 Red. masses -- 14.0876 Frc consts -- 45.7958 IR Inten -- 360.4747 Atom AN X Y Z 1 7 0.00 0.00 -0.56 2 7 0.00 0.00 0.80 3 8 0.00 0.00 -0.21 ------------------- - 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 -- 0.00000 142.06145 142.06145 X 0.00000 0.82336 0.56752 Y 0.00000 -0.56752 0.82336 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.60969 Rotational constant (GHZ): 12.703948 Zero-point vibrational energy 29430.0 (Joules/Mol) 7.03394 (Kcal/Mol) Vibrational temperatures: 893.23 893.23 1913.18 3379.58 (Kelvin) Zero-point correction= 0.011209 (Hartree/Particle) Thermal correction to Energy= 0.013878 Thermal correction to Enthalpy= 0.014822 Thermal correction to Gibbs Free Energy= -0.010084 Sum of electronic and zero-point Energies= -184.723986 Sum of electronic and thermal Energies= -184.721317 Sum of electronic and thermal Enthalpies= -184.720373 Sum of electronic and thermal Free Energies= -184.745279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.708 7.081 52.419 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.271 Rotational 0.592 1.987 14.293 Vibrational 7.227 2.113 0.855 Q Log10(Q) Ln(Q) Total Bot 0.434838D+05 4.638327 10.680143 Total V=0 0.622635D+10 9.794233 22.552056 Vib (Bot) 0.775092D-05 -5.110647 -11.767698 Vib (V=0) 0.110984D+01 0.045260 0.104214 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114723D+08 7.059650 16.255445 Rotational 0.489017D+03 2.689324 6.192397 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000019425 -0.000003853 0.000044492 2 7 0.000011562 0.000002293 -0.000026481 3 8 0.000007864 0.000001560 -0.000018011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044492 RMS 0.000020001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048700 RMS 0.000026270 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 1.26757 R2 0.07845 0.79052 A1 0.00000 0.00000 0.16365 A2 0.00000 0.00000 0.00520 0.13848 ITU= 0 Eigenvalues --- 0.13745 0.16468 0.77795 1.28014 Angle between quadratic step and forces= 7.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002089 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.92D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11964 0.00005 0.00000 0.00004 0.00004 2.11968 R2 2.23628 0.00002 0.00000 0.00002 0.00002 2.23630 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159