Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/193530/Gau-19194.inp" -scrdir="/scratch/webmo-13362/193530/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19195. 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 20-Nov-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=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=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------- O3N(-1) ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 N O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.2644 B2 1.2644 B3 1.2644 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2644 estimate D2E/DX2 ! ! R2 R(1,3) 1.2644 estimate D2E/DX2 ! ! R3 R(1,4) 1.2644 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 8 0 0.000000 0.000000 1.264398 3 8 0 1.095001 0.000000 -0.632199 4 8 0 -1.095001 0.000000 -0.632199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.264398 0.000000 3 O 1.264398 2.190001 0.000000 4 O 1.264398 2.190001 2.190001 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 1.264398 0.000000 3 8 0 1.095001 -0.632199 0.000000 4 8 0 -1.095001 -0.632199 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1757843 13.1757843 6.5878922 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7051342209 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 60 RedAO= T EigKep= 5.06D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 ExpMin= 2.12D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=2592637. 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) = -280.335878838 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0077 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -18.90590 -18.90590 -18.90588 -14.34786 -0.97866 Alpha occ. eigenvalues -- -0.76476 -0.76476 -0.35522 -0.28630 -0.26303 Alpha occ. eigenvalues -- -0.26303 -0.06821 -0.06821 -0.04995 -0.04995 Alpha occ. eigenvalues -- 0.00044 Alpha virt. eigenvalues -- 0.21692 0.43128 0.58433 0.58433 0.86036 Alpha virt. eigenvalues -- 0.90728 0.90728 0.90889 1.07075 1.10123 Alpha virt. eigenvalues -- 1.10123 1.17452 1.17452 1.21829 1.21829 Alpha virt. eigenvalues -- 1.25299 1.30357 1.35008 1.61783 1.61783 Alpha virt. eigenvalues -- 1.73822 1.73822 2.03502 2.03502 2.05460 Alpha virt. eigenvalues -- 2.05460 2.07366 2.09412 2.28149 2.29397 Alpha virt. eigenvalues -- 2.29397 2.42890 2.51299 2.87119 2.87119 Alpha virt. eigenvalues -- 3.03675 3.03675 3.05509 3.26142 3.26142 Alpha virt. eigenvalues -- 3.58275 4.02646 4.02646 4.04793 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.412971 0.308840 0.308840 0.308840 2 O 0.308840 8.466931 -0.111134 -0.111134 3 O 0.308840 -0.111134 8.466931 -0.111134 4 O 0.308840 -0.111134 -0.111134 8.466931 Mulliken charges: 1 1 N 0.660508 2 O -0.553503 3 O -0.553503 4 O -0.553503 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.660508 2 O -0.553503 3 O -0.553503 4 O -0.553503 Electronic spatial extent (au): = 195.4801 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6578 YY= -28.6578 ZZ= -21.3185 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4464 YY= -2.4464 ZZ= 4.8928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.2630 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.2630 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.8952 YYYY= -105.8952 ZZZZ= -15.1674 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.2984 XXZZ= -19.1026 YYZZ= -19.1026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.167051342209D+02 E-N=-9.032205276762D+02 KE= 2.781835245366D+02 Symmetry A1 KE= 1.863422914119D+02 Symmetry A2 KE= 4.754990423186D+00 Symmetry B1 KE= 7.877532719743D+01 Symmetry B2 KE= 8.310915504083D+00 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 2 8 0.000000000 0.000000000 -0.000166890 3 8 -0.000144531 0.000000000 0.000083445 4 8 0.000144531 0.000000000 0.000083445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166890 RMS 0.000083445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166890 RMS 0.000109255 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.78136 R2 0.00000 0.78136 R3 0.00000 0.00000 0.78136 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.03089 ITU= 0 Eigenvalues --- 0.03089 0.25000 0.25000 0.78136 0.78136 Eigenvalues --- 0.78136 RFO step: Lambda=-1.06937933D-07 EMin= 3.08856067D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.64D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38937 -0.00017 0.00000 -0.00021 -0.00021 2.38915 R2 2.38937 -0.00017 0.00000 -0.00021 -0.00021 2.38915 R3 2.38937 -0.00017 0.00000 -0.00021 -0.00021 2.38915 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-5.346897D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2644 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.2644 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2644 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 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 0.000000 2 8 0 0.000000 0.000000 1.264398 3 8 0 1.095001 0.000000 -0.632199 4 8 0 -1.095001 0.000000 -0.632199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.264398 0.000000 3 O 1.264398 2.190001 0.000000 4 O 1.264398 2.190001 2.190001 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 1.264398 0.000000 3 8 0 1.095001 -0.632199 0.000000 4 8 0 -1.095001 -0.632199 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1757843 13.1757843 6.5878922 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N O,1,B1 O,1,B2,2,A1 O,1,B3,2,A2,3,D1,0 Variables: B1=1.2643979 B2=1.2643979 B3=1.2643979 A1=120. A2=120. D1=180. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\N1O3(1-)\BESSELMAN\20-Nov-20 17\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O3N(-1)\\-1,1\N,0. ,0.,0.\O,0.,0.,1.264397903\O,1.0950007045,0.,-0.6321989515\O,-1.095000 7045,0.,-0.6321989515\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-280.33 58788\RMSD=4.742e-09\RMSF=8.345e-05\Dipole=0.,0.,0.\Quadrupole=-1.8188 508,3.6377015,-1.8188508,0.,0.,0.\PG=D03H [O(N1),3C2(O1)]\\@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 14.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 12:51:34 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=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=2,98=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/193530/Gau-19195.chk" ------- O3N(-1) ------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0. O,0,0.,0.,1.264397903 O,0,1.0950007045,0.,-0.6321989515 O,0,-1.0950007045,0.,-0.6321989515 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2644 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2644 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2644 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 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 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.264398 3 8 0 1.095001 0.000000 -0.632199 4 8 0 -1.095001 0.000000 -0.632199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 O 1.264398 0.000000 3 O 1.264398 2.190001 0.000000 4 O 1.264398 2.190001 2.190001 0.000000 Stoichiometry NO3(1-) Framework group D3H[O(N),3C2(O)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 8 0 0.000000 1.264398 0.000000 3 8 0 1.095001 -0.632199 0.000000 4 8 0 -1.095001 -0.632199 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1757843 13.1757843 6.5878922 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 17 symmetry adapted cartesian basis functions of B1 symmetry. There are 10 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 17 symmetry adapted basis functions of B1 symmetry. There are 10 symmetry adapted basis functions of B2 symmetry. 60 basis functions, 112 primitive gaussians, 60 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.7051342209 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 60 RedAO= T EigKep= 5.06D-03 NBF= 27 6 17 10 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 27 6 17 10 Initial guess from the checkpoint file: "/scratch/webmo-13362/193530/Gau-19195.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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=2592637. 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) = -280.335878838 A.U. after 1 cycles NFock= 1 Conv=0.88D-09 -V/T= 2.0077 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 60 NOA= 16 NOB= 16 NVA= 44 NVB= 44 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=2562148. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.82D-15 1.11D-08 XBig12= 2.92D+01 4.79D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.82D-15 1.11D-08 XBig12= 9.82D+00 8.29D-01. 9 vectors produced by pass 2 Test12= 7.82D-15 1.11D-08 XBig12= 5.19D-02 1.02D-01. 9 vectors produced by pass 3 Test12= 7.82D-15 1.11D-08 XBig12= 5.14D-04 7.80D-03. 9 vectors produced by pass 4 Test12= 7.82D-15 1.11D-08 XBig12= 9.00D-06 1.14D-03. 8 vectors produced by pass 5 Test12= 7.82D-15 1.11D-08 XBig12= 7.28D-08 9.61D-05. 6 vectors produced by pass 6 Test12= 7.82D-15 1.11D-08 XBig12= 2.14D-10 5.44D-06. 3 vectors produced by pass 7 Test12= 7.82D-15 1.11D-08 XBig12= 3.07D-13 1.86D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 62 with 9 vectors. Isotropic polarizability for W= 0.000000 18.63 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 (E') (E') (A1') (A1') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (A1') (E") (E") (E') (E') (E') (E') (E") (E") (A1") (A1') (A2') (E') (E') (A2") (A1') (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -18.90590 -18.90590 -18.90588 -14.34786 -0.97866 Alpha occ. eigenvalues -- -0.76476 -0.76476 -0.35522 -0.28630 -0.26303 Alpha occ. eigenvalues -- -0.26303 -0.06821 -0.06821 -0.04995 -0.04995 Alpha occ. eigenvalues -- 0.00044 Alpha virt. eigenvalues -- 0.21692 0.43128 0.58433 0.58433 0.86036 Alpha virt. eigenvalues -- 0.90728 0.90728 0.90889 1.07075 1.10123 Alpha virt. eigenvalues -- 1.10123 1.17452 1.17452 1.21829 1.21829 Alpha virt. eigenvalues -- 1.25299 1.30357 1.35008 1.61783 1.61783 Alpha virt. eigenvalues -- 1.73822 1.73822 2.03502 2.03502 2.05460 Alpha virt. eigenvalues -- 2.05460 2.07366 2.09412 2.28149 2.29397 Alpha virt. eigenvalues -- 2.29397 2.42890 2.51299 2.87119 2.87119 Alpha virt. eigenvalues -- 3.03675 3.03675 3.05509 3.26142 3.26142 Alpha virt. eigenvalues -- 3.58275 4.02646 4.02646 4.04793 Condensed to atoms (all electrons): 1 2 3 4 1 N 5.412971 0.308840 0.308840 0.308840 2 O 0.308840 8.466931 -0.111134 -0.111134 3 O 0.308840 -0.111134 8.466931 -0.111134 4 O 0.308840 -0.111134 -0.111134 8.466931 Mulliken charges: 1 1 N 0.660508 2 O -0.553503 3 O -0.553503 4 O -0.553503 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.660508 2 O -0.553503 3 O -0.553503 4 O -0.553503 APT charges: 1 1 N 1.384503 2 O -0.794796 3 O -0.794825 4 O -0.794825 Sum of APT charges = -0.99994 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.384503 2 O -0.794796 3 O -0.794825 4 O -0.794825 Electronic spatial extent (au): = 195.4801 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.6578 YY= -28.6578 ZZ= -21.3185 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4464 YY= -2.4464 ZZ= 4.8928 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -3.2630 ZZZ= 0.0000 XYY= 0.0000 XXY= 3.2630 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.8952 YYYY= -105.8952 ZZZZ= -15.1674 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -35.2984 XXZZ= -19.1026 YYZZ= -19.1026 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.167051342209D+02 E-N=-9.032205272318D+02 KE= 2.781835243494D+02 Symmetry A1 KE= 1.863422913573D+02 Symmetry A2 KE= 4.754990410762D+00 Symmetry B1 KE= 7.877532706862D+01 Symmetry B2 KE= 8.310915512754D+00 Exact polarizability: 23.394 0.000 23.393 0.000 0.000 9.089 Approx polarizability: 44.495 0.000 44.495 0.000 0.000 12.728 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.1208 -0.0336 -0.0140 9.3718 9.3719 25.0803 Low frequencies --- 706.1241 706.1285 838.0083 Diagonal vibrational polarizability: 5.6164355 5.6149409 0.8916174 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 E' E' A2" Frequencies -- 706.1241 706.1285 838.0083 Red. masses -- 15.8464 15.8464 14.4084 Frc consts -- 4.6552 4.6553 5.9616 IR Inten -- 1.1096 1.1089 23.2671 Atom AN X Y Z X Y Z X Y Z 1 7 -0.27 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 0.89 2 8 0.63 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 -0.26 3 8 -0.20 0.48 0.00 0.48 0.35 0.00 0.00 0.00 -0.26 4 8 -0.20 -0.48 0.00 -0.48 0.35 0.00 0.00 0.00 -0.26 4 5 6 A1' E' E' Frequencies -- 1076.0619 1468.9962 1469.0188 Red. masses -- 15.9949 14.5311 14.5311 Frc consts -- 10.9121 18.4752 18.4758 IR Inten -- 0.0000 445.5675 445.4643 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.86 0.00 0.00 0.00 0.86 0.00 2 8 0.00 0.58 0.00 -0.09 0.00 0.00 0.00 -0.41 0.00 3 8 0.50 -0.29 0.00 -0.33 0.14 0.00 0.14 -0.17 0.00 4 8 -0.50 -0.29 0.00 -0.33 -0.14 0.00 -0.14 -0.17 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 61.98782 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 136.974101 136.974101 273.948201 X -0.654139 0.756375 0.000000 Y 0.756375 0.654139 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.63234 0.63234 0.31617 Rotational constants (GHZ): 13.17578 13.17578 6.58789 Zero-point vibrational energy 37469.1 (Joules/Mol) 8.95532 (Kcal/Mol) Vibrational temperatures: 1015.95 1015.96 1205.71 1548.21 2113.56 (Kelvin) 2113.59 Zero-point correction= 0.014271 (Hartree/Particle) Thermal correction to Energy= 0.017431 Thermal correction to Enthalpy= 0.018375 Thermal correction to Gibbs Free Energy= -0.009544 Sum of electronic and zero-point Energies= -280.321608 Sum of electronic and thermal Energies= -280.318448 Sum of electronic and thermal Enthalpies= -280.317504 Sum of electronic and thermal Free Energies= -280.345423 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.938 8.655 58.760 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.293 Rotational 0.889 2.981 19.596 Vibrational 9.161 2.693 0.872 Q Log10(Q) Ln(Q) Total Bot 0.245401D+05 4.389877 10.108065 Total V=0 0.899839D+11 10.954165 25.222896 Vib (Bot) 0.299085D-06 -6.524206 -15.022538 Vib (V=0) 0.109669D+01 0.040082 0.092292 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.191829D+08 7.282915 16.769531 Rotational 0.427728D+04 3.631168 8.361073 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000166898 3 8 -0.000144538 0.000000000 0.000083449 4 8 0.000144538 0.000000000 0.000083449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166898 RMS 0.000083449 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000166898 RMS 0.000109261 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 R3 A1 A2 R1 0.54346 R2 0.07871 0.54347 R3 0.07871 0.07871 0.54347 A1 0.02564 0.02565 -0.05129 0.25151 A2 0.02564 -0.05129 0.02565 -0.12575 0.25151 A3 -0.05129 0.02564 0.02564 -0.12576 -0.12576 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25152 D1 0.00000 0.13695 ITU= 0 Eigenvalues --- 0.13695 0.33250 0.33252 0.50951 0.50951 Eigenvalues --- 0.70089 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.98D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38937 -0.00017 0.00000 -0.00024 -0.00024 2.38913 R2 2.38937 -0.00017 0.00000 -0.00024 -0.00024 2.38913 R3 2.38937 -0.00017 0.00000 -0.00024 -0.00024 2.38913 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-5.961377D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2644 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.2644 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.2644 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\N1O3(1-)\BESSELMAN\20-Nov-20 17\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\O3N(-1)\\-1,1\N,0.,0.,0.\O,0.,0.,1.264397903\O,1.0950007045,0.,- 0.6321989515\O,-1.0950007045,0.,-0.6321989515\\Version=EM64L-G09RevD.0 1\State=1-A1'\HF=-280.3358788\RMSD=8.809e-10\RMSF=8.345e-05\ZeroPoint= 0.0142712\Thermal=0.0174309\Dipole=0.,0.,0.\DipoleDeriv=1.9355291,0.,0 .,0.,0.2827336,0.,0.,0.,1.9352476,-0.5975276,0.,0.,0.,-0.4275782,0.,0. ,0.,-1.3592816,-1.1689219,0.,0.329857,0.,-0.4275779,0.,0.3298913,0.,-0 .7879746,-1.1689219,0.,-0.329857,0.,-0.4275779,0.,-0.3298913,0.,-0.787 9746\Polar=23.3939705,0.,9.088579,0.,0.,23.3933705\PG=D03H [O(N1),3C2( O1)]\NImag=0\\0.82728114,0.,0.28807637,0.,0.,0.82731954,-0.14254405,0. ,0.,0.13234065,0.,-0.09602607,0.,0.,0.03204413,0.,0.,-0.40898346,0.,0. ,0.54346205,-0.34237108,0.,0.11537644,0.00510428,0.,0.05206709,0.44068 170,0.,-0.09602561,0.,0.,0.03199097,0.,0.,0.03204413,0.11537378,0.,-0. 20916097,0.07324013,0.,-0.06724187,-0.17802079,0.,0.23512100,-0.342371 08,0.,-0.11537644,0.00510428,0.,-0.05206709,-0.10341495,0.,-0.01058652 ,0.44068170,0.,-0.09602561,0.,0.,0.03199097,0.,0.,0.03199097,0.,0.,0.0 3204413,-0.11537378,0.,-0.20916097,-0.07324013,0.,-0.06724187,0.010586 52,0.,0.04127736,0.17802079,0.,0.23512100\\0.,0.,0.,0.,0.,0.00016690,0 .00014454,0.,-0.00008345,-0.00014454,0.,-0.00008345\\\@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 26.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 20 12:51:37 2017.