Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556270/Gau-15245.inp" -scrdir="/scratch/webmo-13362/556270/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15246. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------- H2O3N(+1) OH-protonated nitric acid Cs -------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N O 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 Variables: B1 2.24313 B2 1.02291 B3 1.02291 B4 1.13264 B5 1.13264 A1 124.14711 A2 124.14711 A3 96.11821 A4 96.11821 D1 133.39008 D2 -157.86499 D3 24.4749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2431 estimate D2E/DX2 ! ! R2 R(1,5) 1.1326 estimate D2E/DX2 ! ! R3 R(1,6) 1.1326 estimate D2E/DX2 ! ! R4 R(2,3) 1.0229 estimate D2E/DX2 ! ! R5 R(2,4) 1.0229 estimate D2E/DX2 ! ! A1 A(2,1,5) 96.1182 estimate D2E/DX2 ! ! A2 A(2,1,6) 96.1182 estimate D2E/DX2 ! ! A3 A(1,2,3) 124.1471 estimate D2E/DX2 ! ! A4 A(1,2,4) 124.1471 estimate D2E/DX2 ! ! A5 A(3,2,4) 98.942 estimate D2E/DX2 ! ! A6 L(5,1,6,2,-1) 192.2364 estimate D2E/DX2 ! ! A7 L(5,1,6,2,-2) 177.6601 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -157.865 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -24.4749 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 24.4749 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 157.865 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 26 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 2.243126 3 1 0 0.846556 0.000000 2.817303 4 1 0 -0.581551 0.615187 2.817303 5 8 0 -1.043184 0.424336 -0.120717 6 8 0 1.024990 -0.466573 -0.120717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.243126 0.000000 3 H 2.941743 1.022906 0.000000 4 H 2.941743 1.022906 1.554974 0.000000 5 O 1.132637 2.618405 3.518968 2.980182 0.000000 6 O 1.132637 2.618405 2.980182 3.518968 2.251902 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002768 0.656062 -0.000000 2 8 0 0.024587 -1.586957 0.000000 3 1 0 -0.304731 -2.164365 0.777487 4 1 0 -0.304731 -2.164365 -0.777487 5 8 0 0.024587 0.776997 -1.125951 6 8 0 0.024587 0.776997 1.125951 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0437490 6.7395823 4.3353055 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.8294557252 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.03D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -281.153976927 A.U. after 17 cycles NFock= 17 Conv=0.35D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.62695 -19.62693 -19.38753 -14.97432 -1.65894 Alpha occ. eigenvalues -- -1.54901 -1.21449 -0.96427 -0.92621 -0.92523 Alpha occ. eigenvalues -- -0.89325 -0.72647 -0.71061 -0.70102 -0.62493 Alpha occ. eigenvalues -- -0.52846 Alpha virt. eigenvalues -- -0.37756 -0.37053 -0.19122 -0.13632 -0.06691 Alpha virt. eigenvalues -- 0.22058 0.29322 0.31157 0.33660 0.40699 Alpha virt. eigenvalues -- 0.47606 0.49645 0.58123 0.62250 0.64539 Alpha virt. eigenvalues -- 0.66943 0.69698 0.70584 0.72738 0.80336 Alpha virt. eigenvalues -- 0.93461 0.99266 1.06670 1.08976 1.13235 Alpha virt. eigenvalues -- 1.15975 1.16596 1.40227 1.41137 1.49959 Alpha virt. eigenvalues -- 1.51700 1.62316 1.70343 1.81307 1.83370 Alpha virt. eigenvalues -- 1.87196 1.88433 2.01180 2.24689 2.46262 Alpha virt. eigenvalues -- 2.57858 2.59811 2.64535 2.70644 3.31418 Alpha virt. eigenvalues -- 3.46980 3.72047 4.31073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.199572 0.051797 -0.001236 -0.001236 0.329524 0.329524 2 O 0.051797 8.292848 0.241093 0.241093 -0.023831 -0.023831 3 H -0.001236 0.241093 0.325609 -0.018116 0.000514 0.000884 4 H -0.001236 0.241093 -0.018116 0.325609 0.000884 0.000514 5 O 0.329524 -0.023831 0.000514 0.000884 7.876426 -0.075820 6 O 0.329524 -0.023831 0.000884 0.000514 -0.075820 7.876426 Mulliken charges: 1 1 N 1.092056 2 O -0.779169 3 H 0.451253 4 H 0.451253 5 O -0.107697 6 O -0.107697 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.092056 2 O 0.123338 5 O -0.107697 6 O -0.107697 Electronic spatial extent (au): = 259.6878 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1948 Y= -0.4553 Z= 0.0000 Tot= 1.2786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.5426 YY= -7.1793 ZZ= -15.7266 XY= 2.9738 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3931 YY= 6.9702 ZZ= -1.5771 XY= 2.9738 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4651 YYY= -22.6788 ZZZ= 0.0000 XYY= -6.6333 XXY= 1.0910 XXZ= 0.0000 XZZ= -0.7998 YZZ= -3.5380 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.7277 YYYY= -95.9808 ZZZZ= -79.4606 XXXY= -1.0777 XXXZ= 0.0000 YYYX= 13.0272 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.9459 XXZZ= -16.3369 YYZZ= -28.2111 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.3971 N-N= 1.228294557252D+02 E-N=-8.973390843305D+02 KE= 2.785324786844D+02 Symmetry A' KE= 1.946444087407D+02 Symmetry A" KE= 8.388806994363D+01 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 -0.000507300 -0.001177657 0.005482523 2 8 0.012109951 0.028112294 0.051692686 3 1 -0.026913904 -0.004977698 -0.025905306 4 1 0.014871561 -0.022977650 -0.025905306 5 8 -0.002607289 0.001728202 -0.002682299 6 8 0.003046981 -0.000707491 -0.002682299 ------------------------------------------------------------------- Cartesian Forces: Max 0.051692686 RMS 0.019025112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036815109 RMS 0.013451428 Search for a local minimum. Step number 1 out of a maximum of 26 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 R3 R4 R5 R1 0.05527 R2 0.00000 1.47513 R3 0.00000 0.00000 1.47513 R4 0.00000 0.00000 0.00000 0.43878 R5 0.00000 0.00000 0.00000 0.00000 0.43878 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 A7 D1 D2 D3 A6 0.04832 A7 0.00000 0.04832 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D4 D4 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.01823 0.02531 0.05527 0.11554 Eigenvalues --- 0.16000 0.16000 0.25000 0.43878 0.43878 Eigenvalues --- 1.47513 1.47513 RFO step: Lambda=-7.50403460D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02758753 RMS(Int)= 0.00148996 Iteration 2 RMS(Cart)= 0.00142124 RMS(Int)= 0.00042012 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00042012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042012 ClnCor: largest displacement from symmetrization is 7.49D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23889 -0.00012 0.00000 -0.00188 -0.00188 4.23702 R2 2.14037 0.00333 0.00000 0.00225 0.00225 2.14262 R3 2.14037 0.00333 0.00000 0.00225 0.00225 2.14262 R4 1.93301 -0.03682 0.00000 -0.08249 -0.08249 1.85052 R5 1.93301 -0.03682 0.00000 -0.08249 -0.08249 1.85052 A1 1.67758 0.00167 0.00000 0.01357 0.01357 1.69115 A2 1.67758 0.00167 0.00000 0.01357 0.01357 1.69115 A3 2.16678 -0.00484 0.00000 -0.00991 -0.01078 2.15600 A4 2.16678 -0.00484 0.00000 -0.00991 -0.01078 2.15600 A5 1.72686 0.00933 0.00000 0.07962 0.07858 1.80545 A6 3.35516 0.00334 0.00000 0.02714 0.02714 3.38230 A7 3.10075 0.00066 0.00000 0.02006 0.02006 3.12081 D1 -2.75526 -0.00130 0.00000 -0.05339 -0.05362 -2.80889 D2 -0.42717 0.00196 0.00000 0.07345 0.07368 -0.35349 D3 0.42717 -0.00196 0.00000 -0.07345 -0.07368 0.35349 D4 2.75526 0.00130 0.00000 0.05339 0.05362 2.80889 Item Value Threshold Converged? Maximum Force 0.036815 0.000450 NO RMS Force 0.013451 0.000300 NO Maximum Displacement 0.059619 0.001800 NO RMS Displacement 0.027820 0.001200 NO Predicted change in Energy=-3.905599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002601 -0.006038 0.018533 2 8 0 0.013590 0.031549 2.260292 3 1 0 0.832131 -0.011350 2.796096 4 1 0 -0.579890 0.596907 2.796096 5 8 0 -1.041943 0.426243 -0.117360 6 8 0 1.025523 -0.464361 -0.117360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.242132 0.000000 3 H 2.900286 0.979252 0.000000 4 H 2.900286 0.979252 1.537458 0.000000 5 O 1.133828 2.631190 3.491685 2.954800 0.000000 6 O 1.133828 2.631190 2.954800 3.491685 2.251130 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007795 0.646260 -0.000000 2 8 0 0.018820 -1.595845 0.000000 3 1 0 -0.253125 -2.138095 0.768729 4 1 0 -0.253125 -2.138095 -0.768729 5 8 0 0.018820 0.782445 -1.125565 6 8 0 0.018820 0.782445 1.125565 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0773134 6.7165530 4.3255271 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1119116015 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.08D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002159 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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) = -281.158490438 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0090 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 0.000385433 0.000894753 0.001496085 2 8 0.002117251 0.004915031 0.008533918 3 1 -0.002368669 -0.001904994 -0.004845657 4 1 0.000242838 -0.003029955 -0.004845657 5 8 -0.001390486 0.000080395 -0.000169345 6 8 0.001013633 -0.000955229 -0.000169345 ------------------------------------------------------------------- Cartesian Forces: Max 0.008533918 RMS 0.003109418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004547837 RMS 0.002115751 Search for a local minimum. Step number 2 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.51D-03 DEPred=-3.91D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 5.0454D-01 5.8594D-01 Trust test= 1.16D+00 RLast= 1.95D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05544 R2 0.00038 1.47424 R3 0.00038 -0.00088 1.47424 R4 -0.00589 0.00632 0.00632 0.42326 R5 -0.00589 0.00632 0.00632 -0.01551 0.42326 A1 0.00032 -0.00103 -0.00103 0.00851 0.00851 A2 0.00032 -0.00103 -0.00103 0.00851 0.00851 A3 -0.00050 -0.00012 -0.00012 0.00602 0.00602 A4 -0.00050 -0.00012 -0.00012 0.00602 0.00602 A5 0.00108 -0.00406 -0.00406 0.03534 0.03534 A6 0.00057 0.00046 0.00046 -0.01050 -0.01050 A7 0.00020 -0.00008 -0.00008 -0.00104 -0.00104 D1 -0.00007 -0.00008 -0.00008 0.00159 0.00159 D2 0.00026 0.00043 0.00043 -0.00728 -0.00728 D3 -0.00026 -0.00043 -0.00043 0.00728 0.00728 D4 0.00007 0.00008 0.00008 -0.00159 -0.00159 A1 A2 A3 A4 A5 A1 0.24884 A2 -0.00116 0.24884 A3 0.00006 0.00006 0.16088 A4 0.00006 0.00006 0.00088 0.16088 A5 -0.00449 -0.00449 0.00055 0.00055 0.14271 A6 0.00026 0.00026 -0.00119 -0.00119 0.00057 A7 -0.00015 -0.00015 -0.00029 -0.00029 -0.00070 D1 -0.00006 -0.00006 0.00017 0.00017 -0.00015 D2 0.00034 0.00034 -0.00068 -0.00068 0.00107 D3 -0.00034 -0.00034 0.00068 0.00068 -0.00107 D4 0.00006 0.00006 -0.00017 -0.00017 0.00015 A6 A7 D1 D2 D3 A6 0.04983 A7 0.00043 0.04839 D1 -0.00020 -0.00006 0.00233 D2 0.00080 0.00027 -0.00010 0.00269 D3 -0.00080 -0.00027 0.00010 -0.00039 0.00269 D4 0.00020 0.00006 -0.00003 0.00010 -0.00010 D4 D4 0.00233 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01473 0.02553 0.05520 0.11606 Eigenvalues --- 0.14640 0.16000 0.25000 0.41149 0.43878 Eigenvalues --- 1.47352 1.47513 RFO step: Lambda=-1.74065503D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.17301. Iteration 1 RMS(Cart)= 0.01583030 RMS(Int)= 0.00021729 Iteration 2 RMS(Cart)= 0.00017393 RMS(Int)= 0.00012725 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012725 ClnCor: largest displacement from symmetrization is 1.31D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23702 -0.00116 -0.00032 -0.02402 -0.02434 4.21268 R2 2.14262 0.00133 0.00039 0.00071 0.00109 2.14372 R3 2.14262 0.00133 0.00039 0.00071 0.00109 2.14372 R4 1.85052 -0.00455 -0.01427 0.00139 -0.01289 1.83763 R5 1.85052 -0.00455 -0.01427 0.00139 -0.01289 1.83763 A1 1.69115 0.00001 0.00235 -0.00258 -0.00024 1.69091 A2 1.69115 0.00001 0.00235 -0.00258 -0.00024 1.69091 A3 2.15600 -0.00199 -0.00186 -0.00598 -0.00812 2.14788 A4 2.15600 -0.00199 -0.00186 -0.00598 -0.00812 2.14788 A5 1.80545 0.00392 0.01360 0.02215 0.03544 1.84088 A6 3.38230 0.00003 0.00470 -0.00517 -0.00047 3.38182 A7 3.12081 -0.00049 0.00347 -0.03003 -0.02656 3.09425 D1 -2.80889 -0.00087 -0.00928 -0.02839 -0.03773 -2.84662 D2 -0.35349 0.00039 0.01275 -0.00165 0.01117 -0.34232 D3 0.35349 -0.00039 -0.01275 0.00165 -0.01117 0.34232 D4 2.80889 0.00087 0.00928 0.02839 0.03773 2.84662 Item Value Threshold Converged? Maximum Force 0.004548 0.000450 NO RMS Force 0.002116 0.000300 NO Maximum Displacement 0.025415 0.001800 NO RMS Displacement 0.015830 0.001200 NO Predicted change in Energy=-2.271975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001558 0.003617 0.028239 2 8 0 0.018425 0.042772 2.257083 3 1 0 0.834214 -0.019658 2.782647 4 1 0 -0.587358 0.592714 2.782647 5 8 0 -1.044071 0.422193 -0.107159 6 8 0 1.024042 -0.468689 -0.107159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.229252 0.000000 3 H 2.877607 0.972433 0.000000 4 H 2.877607 0.972433 1.547858 0.000000 5 O 1.134407 2.619637 3.474790 2.930639 0.000000 6 O 1.134407 2.619637 2.930639 3.474790 2.251835 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.004684 0.641766 -0.000000 2 8 0 0.020439 -1.587344 0.000000 3 1 0 -0.228876 -2.120732 0.773929 4 1 0 -0.228876 -2.120732 -0.773929 5 8 0 0.020439 0.777990 -1.125918 6 8 0 0.020439 0.777990 1.125918 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0695017 6.7979637 4.3570411 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.3842712884 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.09D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000000 -0.000000 -0.001799 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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) = -281.158666656 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0090 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 -0.001217017 -0.002825209 0.002140834 2 8 0.000098185 0.000227929 -0.000867505 3 1 0.001078540 -0.000471676 0.000195186 4 1 -0.001083680 0.000459744 0.000195186 5 8 0.000151486 0.001481437 -0.000831851 6 8 0.000972486 0.001127775 -0.000831851 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825209 RMS 0.001143267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001539192 RMS 0.000790847 Search for a local minimum. Step number 3 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.76D-04 DEPred=-2.27D-04 R= 7.76D-01 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 8.4853D-01 2.3463D-01 Trust test= 7.76D-01 RLast= 7.82D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05353 R2 0.00277 1.47126 R3 0.00277 -0.00387 1.47126 R4 -0.01243 0.01353 0.01353 0.44161 R5 -0.01243 0.01353 0.01353 0.00283 0.44161 A1 -0.00005 -0.00064 -0.00064 0.00983 0.00983 A2 -0.00005 -0.00064 -0.00064 0.00983 0.00983 A3 -0.00240 0.00200 0.00200 0.00947 0.00947 A4 -0.00240 0.00200 0.00200 0.00947 0.00947 A5 0.00787 -0.01230 -0.01230 0.04795 0.04795 A6 0.00250 -0.00234 -0.00234 0.00869 0.00869 A7 -0.00069 0.00064 0.00064 0.00968 0.00968 D1 0.00103 -0.00190 -0.00190 0.02078 0.02078 D2 0.00151 -0.00136 -0.00136 0.00425 0.00425 D3 -0.00151 0.00136 0.00136 -0.00425 -0.00425 D4 -0.00103 0.00190 0.00190 -0.02078 -0.02078 A1 A2 A3 A4 A5 A1 0.24890 A2 -0.00110 0.24890 A3 0.00028 0.00028 0.16137 A4 0.00028 0.00028 0.00137 0.16137 A5 -0.00383 -0.00383 0.00472 0.00472 0.12134 A6 0.00132 0.00132 0.00365 0.00365 -0.00958 A7 0.00045 0.00045 0.00206 0.00206 -0.00113 D1 0.00104 0.00104 0.00490 0.00490 -0.00809 D2 0.00098 0.00098 0.00226 0.00226 -0.00527 D3 -0.00098 -0.00098 -0.00226 -0.00226 0.00527 D4 -0.00104 -0.00104 -0.00490 -0.00490 0.00809 A6 A7 D1 D2 D3 A6 0.05126 A7 0.00517 0.05230 D1 0.00299 0.00530 0.00713 D2 0.00149 0.00307 0.00167 0.00301 D3 -0.00149 -0.00307 -0.00167 -0.00071 0.00301 D4 -0.00299 -0.00530 -0.00483 -0.00167 0.00167 D4 D4 0.00713 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01362 0.03350 0.05232 0.10877 Eigenvalues --- 0.13996 0.16000 0.25000 0.43878 0.45358 Eigenvalues --- 1.46829 1.47513 RFO step: Lambda=-1.78462954D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.11853. Iteration 1 RMS(Cart)= 0.01199818 RMS(Int)= 0.00027619 Iteration 2 RMS(Cart)= 0.00024921 RMS(Int)= 0.00005951 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005950 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21268 -0.00047 0.00289 -0.01826 -0.01537 4.19730 R2 2.14372 0.00051 -0.00013 0.00080 0.00067 2.14439 R3 2.14372 0.00051 -0.00013 0.00080 0.00067 2.14439 R4 1.83763 0.00104 0.00153 -0.00417 -0.00264 1.83499 R5 1.83763 0.00104 0.00153 -0.00417 -0.00264 1.83499 A1 1.69091 0.00054 0.00003 0.00422 0.00425 1.69516 A2 1.69091 0.00054 0.00003 0.00422 0.00425 1.69516 A3 2.14788 -0.00028 0.00096 -0.00189 -0.00105 2.14683 A4 2.14788 -0.00028 0.00096 -0.00189 -0.00105 2.14683 A5 1.84088 0.00062 -0.00420 0.02361 0.01926 1.86014 A6 3.38182 0.00107 0.00006 0.00844 0.00849 3.39032 A7 3.09425 0.00154 0.00315 0.04342 0.04657 3.14082 D1 -2.84662 0.00061 0.00447 -0.00179 0.00265 -2.84396 D2 -0.34232 0.00093 -0.00132 0.04521 0.04392 -0.29840 D3 0.34232 -0.00093 0.00132 -0.04521 -0.04392 0.29840 D4 2.84662 -0.00061 -0.00447 0.00179 -0.00265 2.84396 Item Value Threshold Converged? Maximum Force 0.001539 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.028988 0.001800 NO RMS Displacement 0.011969 0.001200 NO Predicted change in Energy=-9.336197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.005050 -0.011723 0.035715 2 8 0 0.021325 0.049504 2.255831 3 1 0 0.837092 -0.024387 2.777343 4 1 0 -0.592771 0.591556 2.777343 5 8 0 -1.041024 0.429473 -0.104967 6 8 0 1.027239 -0.461474 -0.104967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.221117 0.000000 3 H 2.868081 0.971036 0.000000 4 H 2.868081 0.971036 1.556886 0.000000 5 O 1.134763 2.616549 3.470017 2.921457 0.000000 6 O 1.134763 2.616549 2.921457 3.470017 2.251998 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.012320 0.636916 -0.000000 2 8 0 0.019159 -1.584190 0.000000 3 1 0 -0.218320 -2.113850 0.778443 4 1 0 -0.218320 -2.113850 -0.778443 5 8 0 0.012320 0.777675 -1.125999 6 8 0 0.012320 0.777675 1.125999 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0681481 6.8288446 4.3683741 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.4775267801 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.09D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000606 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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) = -281.158664282 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0090 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 0.001414928 0.003284645 0.001059977 2 8 -0.000608567 -0.001412741 -0.003745850 3 1 0.001215407 0.000227214 0.001698917 4 1 -0.000669824 0.001039316 0.001698917 5 8 -0.000519934 -0.001636433 -0.000355981 6 8 -0.000832011 -0.001502000 -0.000355981 ------------------------------------------------------------------- Cartesian Forces: Max 0.003745850 RMS 0.001586266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001916199 RMS 0.001009524 Search for a local minimum. Step number 4 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 DE= 2.37D-06 DEPred=-9.34D-05 R=-2.54D-02 Trust test=-2.54D-02 RLast= 8.23D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05114 R2 0.00483 1.47024 R3 0.00483 -0.00488 1.47024 R4 -0.00760 0.00687 0.00687 0.44328 R5 -0.00760 0.00687 0.00687 0.00450 0.44328 A1 0.00093 -0.00223 -0.00223 0.00922 0.00922 A2 0.00093 -0.00223 -0.00223 0.00922 0.00922 A3 -0.00219 0.00028 0.00028 0.01233 0.01233 A4 -0.00219 0.00028 0.00028 0.01233 0.01233 A5 0.01309 -0.01488 -0.01488 0.03203 0.03203 A6 0.00485 -0.00354 -0.00354 -0.00113 -0.00113 A7 0.00203 0.00041 0.00041 -0.00108 -0.00108 D1 0.00267 -0.00074 -0.00074 0.00938 0.00938 D2 0.00234 0.00079 0.00079 -0.00545 -0.00545 D3 -0.00234 -0.00079 -0.00079 0.00545 0.00545 D4 -0.00267 0.00074 0.00074 -0.00938 -0.00938 A1 A2 A3 A4 A5 A1 0.24216 A2 -0.00784 0.24216 A3 -0.00227 -0.00227 0.16272 A4 -0.00227 -0.00227 0.00272 0.16272 A5 -0.00713 -0.00713 0.00043 0.00043 0.11496 A6 -0.00169 -0.00169 0.00187 0.00187 -0.01307 A7 -0.01430 -0.01430 -0.01042 -0.01042 0.00048 D1 0.00156 0.00156 0.00161 0.00161 -0.00556 D2 0.00122 0.00122 -0.00213 -0.00213 0.00010 D3 -0.00122 -0.00122 0.00213 0.00213 -0.00010 D4 -0.00156 -0.00156 -0.00161 -0.00161 0.00556 A6 A7 D1 D2 D3 A6 0.05106 A7 0.00037 0.04048 D1 0.00490 0.01671 0.01284 D2 0.00376 0.01688 0.00908 0.01227 D3 -0.00376 -0.01688 -0.00908 -0.00997 0.01227 D4 -0.00490 -0.01671 -0.01054 -0.00908 0.00908 D4 D4 0.01284 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01282 0.04742 0.07480 0.10551 Eigenvalues --- 0.14038 0.16000 0.25000 0.43878 0.44949 Eigenvalues --- 1.46581 1.47513 RFO step: Lambda=-2.56365450D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.50720. Iteration 1 RMS(Cart)= 0.00609869 RMS(Int)= 0.00007255 Iteration 2 RMS(Cart)= 0.00006278 RMS(Int)= 0.00003394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003394 ClnCor: largest displacement from symmetrization is 2.87D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19730 -0.00035 0.00780 -0.00799 -0.00019 4.19711 R2 2.14439 -0.00012 -0.00034 0.00016 -0.00018 2.14421 R3 2.14439 -0.00012 -0.00034 0.00016 -0.00018 2.14421 R4 1.83499 0.00192 0.00134 0.00326 0.00460 1.83959 R5 1.83499 0.00192 0.00134 0.00326 0.00460 1.83959 A1 1.69516 0.00030 -0.00215 0.00399 0.00183 1.69699 A2 1.69516 0.00030 -0.00215 0.00399 0.00183 1.69699 A3 2.14683 0.00058 0.00053 0.00278 0.00338 2.15021 A4 2.14683 0.00058 0.00053 0.00278 0.00338 2.15021 A5 1.86014 -0.00103 -0.00977 0.00163 -0.00805 1.85209 A6 3.39032 0.00061 -0.00431 0.00797 0.00366 3.39398 A7 3.14082 -0.00181 -0.02362 -0.00066 -0.02429 3.11654 D1 -2.84396 -0.00088 -0.00135 -0.00818 -0.00951 -2.85348 D2 -0.29840 -0.00093 -0.02228 0.00752 -0.01477 -0.31317 D3 0.29840 0.00093 0.02228 -0.00752 0.01477 0.31317 D4 2.84396 0.00088 0.00135 0.00818 0.00951 2.85348 Item Value Threshold Converged? Maximum Force 0.001916 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.014976 0.001800 NO RMS Displacement 0.006109 0.001200 NO Predicted change in Energy=-5.802419D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001636 -0.003798 0.034544 2 8 0 0.021332 0.049520 2.254801 3 1 0 0.836811 -0.024028 2.781323 4 1 0 -0.592318 0.591599 2.781323 5 8 0 -1.042415 0.425126 -0.107846 6 8 0 1.025036 -0.465471 -0.107846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.221016 0.000000 3 H 2.871967 0.973469 0.000000 4 H 2.871967 0.973469 1.556087 0.000000 5 O 1.134668 2.618156 3.475705 2.928754 0.000000 6 O 1.134668 2.618156 2.928754 3.475705 2.251114 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003988 0.636133 -0.000000 2 8 0 0.017237 -1.584843 0.000000 3 1 0 -0.220806 -2.119281 0.778044 4 1 0 -0.220806 -2.119281 -0.778044 5 8 0 0.017237 0.779023 -1.125557 6 8 0 0.017237 0.779023 1.125557 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0773611 6.8164151 4.3645742 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.4361841938 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.10D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000063 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000677 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') Virtual (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -281.158727000 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0090 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 0.000045881 0.000106509 0.000835111 2 8 -0.000037196 -0.000086349 -0.000707424 3 1 -0.000225137 0.000136482 0.000063876 4 1 0.000253841 -0.000069848 0.000063876 5 8 -0.000434175 0.000135580 -0.000127720 6 8 0.000396786 -0.000222374 -0.000127720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835111 RMS 0.000317397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580022 RMS 0.000242339 Search for a local minimum. Step number 5 out of a maximum of 26 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -6.03D-05 DEPred=-5.80D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 4.2426D-01 1.6150D-01 Trust test= 1.04D+00 RLast= 5.38D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.04314 R2 0.01052 1.46626 R3 0.01052 -0.00886 1.46626 R4 0.00536 -0.00355 -0.00355 0.44648 R5 0.00536 -0.00355 -0.00355 0.00771 0.44648 A1 0.01478 -0.01297 -0.01297 0.00364 0.00364 A2 0.01478 -0.01297 -0.01297 0.00364 0.00364 A3 0.00315 -0.00345 -0.00345 0.00225 0.00225 A4 0.00315 -0.00345 -0.00345 0.00225 0.00225 A5 0.02326 -0.02264 -0.02264 0.02806 0.02806 A6 0.00863 -0.00676 -0.00676 0.00748 0.00748 A7 0.00184 0.00010 0.00010 0.00722 0.00722 D1 0.00376 -0.00132 -0.00132 0.00359 0.00359 D2 0.00340 -0.00021 -0.00021 -0.00289 -0.00289 D3 -0.00340 0.00021 0.00021 0.00289 0.00289 D4 -0.00376 0.00132 0.00132 -0.00359 -0.00359 A1 A2 A3 A4 A5 A1 0.22140 A2 -0.02860 0.22140 A3 -0.01266 -0.01266 0.16097 A4 -0.01266 -0.01266 0.00097 0.16097 A5 -0.01796 -0.01796 -0.00863 -0.00863 0.10897 A6 0.00184 0.00184 -0.00067 -0.00067 -0.01029 A7 -0.01229 -0.01229 -0.00941 -0.00941 0.00130 D1 -0.00077 -0.00077 0.00123 0.00123 -0.00700 D2 0.00073 0.00073 -0.00444 -0.00444 0.00311 D3 -0.00073 -0.00073 0.00444 0.00444 -0.00311 D4 0.00077 0.00077 -0.00123 -0.00123 0.00700 A6 A7 D1 D2 D3 A6 0.06226 A7 0.00342 0.04292 D1 0.00427 0.01687 0.01192 D2 0.00691 0.01702 0.00767 0.01254 D3 -0.00691 -0.01702 -0.00767 -0.01024 0.01254 D4 -0.00427 -0.01687 -0.00962 -0.00767 0.00767 D4 D4 0.01192 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.01329 0.03524 0.07364 0.11207 Eigenvalues --- 0.14367 0.16000 0.25000 0.43878 0.45743 Eigenvalues --- 1.45832 1.47513 RFO step: Lambda=-9.85747138D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.03836. Iteration 1 RMS(Cart)= 0.00408109 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000251 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000251 ClnCor: largest displacement from symmetrization is 9.73D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19711 -0.00058 -0.00060 -0.01499 -0.01558 4.18153 R2 2.14421 0.00047 0.00002 0.00046 0.00048 2.14469 R3 2.14421 0.00047 0.00002 0.00046 0.00048 2.14469 R4 1.83959 -0.00016 0.00008 -0.00033 -0.00025 1.83934 R5 1.83959 -0.00016 0.00008 -0.00033 -0.00025 1.83934 A1 1.69699 0.00005 0.00023 0.00144 0.00168 1.69867 A2 1.69699 0.00005 0.00023 0.00144 0.00168 1.69867 A3 2.15021 0.00013 0.00009 0.00011 0.00019 2.15040 A4 2.15021 0.00013 0.00009 0.00011 0.00019 2.15040 A5 1.85209 -0.00025 0.00043 -0.00036 0.00006 1.85215 A6 3.39398 0.00010 0.00047 0.00288 0.00335 3.39733 A7 3.11654 -0.00004 0.00085 -0.00043 0.00042 3.11696 D1 -2.85348 0.00001 -0.00026 -0.00001 -0.00027 -2.85375 D2 -0.31317 -0.00005 0.00112 -0.00043 0.00069 -0.31248 D3 0.31317 0.00005 -0.00112 0.00043 -0.00069 0.31248 D4 2.85348 -0.00001 0.00026 0.00001 0.00027 2.85375 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.008947 0.001800 NO RMS Displacement 0.004081 0.001200 NO Predicted change in Energy=-4.999688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001571 -0.003648 0.039279 2 8 0 0.021331 0.049518 2.251290 3 1 0 0.836562 -0.024384 2.777900 4 1 0 -0.592406 0.591173 2.777900 5 8 0 -1.042290 0.425449 -0.105035 6 8 0 1.025184 -0.465158 -0.105035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.212769 0.000000 3 H 2.864078 0.973335 0.000000 4 H 2.864078 0.973335 1.555911 0.000000 5 O 1.134921 2.612448 3.470410 2.922529 0.000000 6 O 1.134921 2.612448 2.922529 3.470410 2.251140 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004150 0.632710 -0.000000 2 8 0 0.017163 -1.580021 0.000000 3 1 0 -0.220487 -2.114519 0.777956 4 1 0 -0.220487 -2.114519 -0.777956 5 8 0 0.017163 0.777515 -1.125570 6 8 0 0.017163 0.777515 1.125570 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0772917 6.8552300 4.3804154 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5488464850 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.10D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000016 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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) = -281.158734265 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0090 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 0.000087642 0.000203455 0.000633156 2 8 -0.000080686 -0.000187306 -0.000394904 3 1 0.000008429 0.000090075 0.000099597 4 1 0.000059666 0.000068003 0.000099597 5 8 -0.000266528 0.000011534 -0.000218723 6 8 0.000191476 -0.000185761 -0.000218723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633156 RMS 0.000226290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276578 RMS 0.000147787 Search for a local minimum. Step number 6 out of a maximum of 26 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 1 2 4 3 5 6 DE= -7.27D-06 DEPred=-5.00D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 4.2426D-01 4.8527D-02 Trust test= 1.45D+00 RLast= 1.62D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.03600 R2 0.02405 1.45230 R3 0.02405 -0.02283 1.45230 R4 0.00985 -0.00565 -0.00565 0.45170 R5 0.00985 -0.00565 -0.00565 0.01292 0.45170 A1 0.02374 -0.01842 -0.01842 -0.00226 -0.00226 A2 0.02374 -0.01842 -0.01842 -0.00226 -0.00226 A3 -0.00622 0.00384 0.00384 -0.01191 -0.01191 A4 -0.00622 0.00384 0.00384 -0.01191 -0.01191 A5 0.00338 -0.00495 -0.00495 0.01606 0.01606 A6 0.02484 -0.01863 -0.01863 0.01962 0.01962 A7 -0.00341 0.00293 0.00293 0.00704 0.00704 D1 0.00032 0.00191 0.00191 -0.00204 -0.00204 D2 0.00031 0.00065 0.00065 -0.00073 -0.00073 D3 -0.00031 -0.00065 -0.00065 0.00073 0.00073 D4 -0.00032 -0.00191 -0.00191 0.00204 0.00204 A1 A2 A3 A4 A5 A1 0.21440 A2 -0.03560 0.21440 A3 -0.01722 -0.01722 0.15625 A4 -0.01722 -0.01722 -0.00375 0.15625 A5 -0.01311 -0.01311 -0.01312 -0.01312 0.09277 A6 0.00346 0.00346 0.00054 0.00054 -0.00782 A7 -0.00771 -0.00771 -0.00336 -0.00336 0.00189 D1 0.00005 0.00005 0.00204 0.00204 -0.00697 D2 0.00194 0.00194 -0.00141 -0.00141 0.00517 D3 -0.00194 -0.00194 0.00141 0.00141 -0.00517 D4 -0.00005 -0.00005 -0.00204 -0.00204 0.00697 A6 A7 D1 D2 D3 A6 0.06952 A7 -0.00139 0.04155 D1 0.00197 0.01813 0.01308 D2 0.00402 0.01624 0.00795 0.01217 D3 -0.00402 -0.01624 -0.00795 -0.00987 0.01217 D4 -0.00197 -0.01813 -0.01078 -0.00795 0.00795 D4 D4 0.01308 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00230 0.01510 0.01653 0.07461 0.12569 Eigenvalues --- 0.13210 0.16000 0.25000 0.43878 0.46944 Eigenvalues --- 1.43187 1.47513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-7.49366592D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13257 -1.13257 Iteration 1 RMS(Cart)= 0.00412524 RMS(Int)= 0.00000686 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 ClnCor: largest displacement from symmetrization is 9.44D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.18153 -0.00020 -0.01765 0.00066 -0.01699 4.16454 R2 2.14469 0.00028 0.00054 0.00014 0.00068 2.14537 R3 2.14469 0.00028 0.00054 0.00014 0.00068 2.14537 R4 1.83934 0.00005 -0.00029 0.00051 0.00022 1.83956 R5 1.83934 0.00005 -0.00029 0.00051 0.00022 1.83956 A1 1.69867 0.00013 0.00190 0.00186 0.00376 1.70242 A2 1.69867 0.00013 0.00190 0.00186 0.00376 1.70242 A3 2.15040 0.00005 0.00022 -0.00105 -0.00084 2.14956 A4 2.15040 0.00005 0.00022 -0.00105 -0.00084 2.14956 A5 1.85215 -0.00012 0.00007 -0.00073 -0.00066 1.85149 A6 3.39733 0.00027 0.00380 0.00372 0.00752 3.40485 A7 3.11696 -0.00009 0.00048 -0.00215 -0.00168 3.11528 D1 -2.85375 -0.00000 -0.00031 0.00204 0.00173 -2.85202 D2 -0.31248 -0.00009 0.00078 -0.00419 -0.00341 -0.31589 D3 0.31248 0.00009 -0.00078 0.00419 0.00341 0.31589 D4 2.85375 0.00000 0.00031 -0.00204 -0.00173 2.85202 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000148 0.000300 YES Maximum Displacement 0.011393 0.001800 NO RMS Displacement 0.004126 0.001200 NO Predicted change in Energy=-3.745249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.001186 -0.002753 0.045307 2 8 0 0.020757 0.048185 2.248389 3 1 0 0.836537 -0.024190 2.774577 4 1 0 -0.592248 0.591288 2.774577 5 8 0 -1.042072 0.425432 -0.103276 6 8 0 1.025022 -0.465012 -0.103276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.203779 0.000000 3 H 2.855022 0.973452 0.000000 4 H 2.855022 0.973452 1.555712 0.000000 5 O 1.135281 2.608111 3.466030 2.917514 0.000000 6 O 1.135281 2.608111 2.917514 3.466030 2.250726 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003595 0.627874 -0.000000 2 8 0 0.017462 -1.575861 0.000000 3 1 0 -0.222131 -2.109851 0.777856 4 1 0 -0.222131 -2.109851 -0.777856 5 8 0 0.017462 0.776967 -1.125363 6 8 0 0.017462 0.776967 1.125363 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0811711 6.8887969 4.3947471 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.6480620598 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.12D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000075 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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) = -281.158738653 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0090 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 0.000028312 0.000065723 0.000102078 2 8 -0.000089183 -0.000207032 0.000098395 3 1 0.000150252 0.000030812 -0.000036657 4 1 -0.000080827 0.000130354 -0.000036657 5 8 -0.000181997 0.000066628 -0.000063579 6 8 0.000173443 -0.000086485 -0.000063579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207032 RMS 0.000107751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200315 RMS 0.000098334 Search for a local minimum. Step number 7 out of a maximum of 26 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 1 2 4 3 5 6 7 DE= -4.39D-06 DEPred=-3.75D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 4.2426D-01 6.0612D-02 Trust test= 1.17D+00 RLast= 2.02D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.04019 R2 0.03031 1.44562 R3 0.03031 -0.02951 1.44562 R4 0.00921 -0.00959 -0.00959 0.45341 R5 0.00921 -0.00959 -0.00959 0.01463 0.45341 A1 0.02996 -0.02543 -0.02543 -0.00313 -0.00313 A2 0.02996 -0.02543 -0.02543 -0.00313 -0.00313 A3 -0.01870 0.00644 0.00644 -0.00454 -0.00454 A4 -0.01870 0.00644 0.00644 -0.00454 -0.00454 A5 0.00507 0.00294 0.00294 0.01927 0.01927 A6 0.02104 -0.02048 -0.02048 0.00680 0.00680 A7 -0.00273 0.00614 0.00614 0.00479 0.00479 D1 0.00181 0.00315 0.00315 -0.00092 -0.00092 D2 0.00076 0.00150 0.00150 -0.00068 -0.00068 D3 -0.00076 -0.00150 -0.00150 0.00068 0.00068 D4 -0.00181 -0.00315 -0.00315 0.00092 0.00092 A1 A2 A3 A4 A5 A1 0.20399 A2 -0.04601 0.20399 A3 -0.01593 -0.01593 0.16490 A4 -0.01593 -0.01593 0.00490 0.16490 A5 -0.00775 -0.00775 -0.02396 -0.02396 0.08036 A6 0.00456 0.00456 0.00572 0.00572 -0.00636 A7 -0.00302 -0.00302 -0.00590 -0.00590 0.00036 D1 0.00096 0.00096 -0.00002 -0.00002 -0.00648 D2 0.00242 0.00242 -0.00261 -0.00261 0.00391 D3 -0.00242 -0.00242 0.00261 0.00261 -0.00391 D4 -0.00096 -0.00096 0.00002 0.00002 0.00648 A6 A7 D1 D2 D3 A6 0.08011 A7 -0.00233 0.04037 D1 -0.00086 0.01872 0.01423 D2 0.00527 0.01584 0.00777 0.01178 D3 -0.00527 -0.01584 -0.00777 -0.00948 0.01178 D4 0.00086 -0.01872 -0.01193 -0.00777 0.00777 D4 D4 0.01423 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00995 0.02084 0.07457 0.12828 Eigenvalues --- 0.15185 0.16000 0.25000 0.43878 0.47056 Eigenvalues --- 1.41998 1.47513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.91691963D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33291 -0.20005 -0.13286 Iteration 1 RMS(Cart)= 0.00220246 RMS(Int)= 0.00000843 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000647 ClnCor: largest displacement from symmetrization is 4.89D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16454 0.00002 -0.00773 0.00224 -0.00548 4.15906 R2 2.14537 0.00020 0.00029 0.00006 0.00035 2.14571 R3 2.14537 0.00020 0.00029 0.00006 0.00035 2.14571 R4 1.83956 0.00010 0.00004 0.00026 0.00030 1.83985 R5 1.83956 0.00010 0.00004 0.00026 0.00030 1.83985 A1 1.70242 0.00003 0.00147 -0.00024 0.00123 1.70365 A2 1.70242 0.00003 0.00147 -0.00024 0.00123 1.70365 A3 2.14956 -0.00010 -0.00025 -0.00179 -0.00206 2.14750 A4 2.14956 -0.00010 -0.00025 -0.00179 -0.00206 2.14750 A5 1.85149 0.00012 -0.00021 -0.00008 -0.00030 1.85119 A6 3.40485 0.00005 0.00295 -0.00049 0.00246 3.40731 A7 3.11528 -0.00001 -0.00050 -0.00030 -0.00080 3.11448 D1 -2.85202 0.00006 0.00054 0.00369 0.00423 -2.84779 D2 -0.31589 -0.00006 -0.00104 -0.00399 -0.00503 -0.32092 D3 0.31589 0.00006 0.00104 0.00399 0.00503 0.32092 D4 2.85202 -0.00006 -0.00054 -0.00369 -0.00423 2.84779 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.004422 0.001800 NO RMS Displacement 0.002206 0.001200 NO Predicted change in Energy=-9.450631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000992 -0.002302 0.047648 2 8 0 0.019784 0.045926 2.247899 3 1 0 0.836879 -0.023486 2.772733 4 1 0 -0.591972 0.592021 2.772733 5 8 0 -1.041983 0.425614 -0.102357 6 8 0 1.025094 -0.464822 -0.102357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.200878 0.000000 3 H 2.851064 0.973609 0.000000 4 H 2.851064 0.973609 1.555784 0.000000 5 O 1.135463 2.606763 3.463806 2.914848 0.000000 6 O 1.135463 2.606763 2.914848 3.463806 2.250707 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003506 0.626216 0.000000 2 8 0 0.017784 -1.574615 -0.000000 3 1 0 -0.225684 -2.107082 0.777892 4 1 0 -0.225684 -2.107082 -0.777892 5 8 0 0.017784 0.776723 -1.125354 6 8 0 0.017784 0.776723 1.125354 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0803762 6.9003868 4.3996081 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.6773611396 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.13D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000190 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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) = -281.158740200 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0090 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 0.000006555 0.000015218 0.000026768 2 8 -0.000062763 -0.000145699 0.000308215 3 1 0.000107934 0.000014532 -0.000107653 4 1 -0.000063586 0.000088417 -0.000107653 5 8 -0.000077990 0.000049916 -0.000059839 6 8 0.000089850 -0.000022385 -0.000059839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308215 RMS 0.000103377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168597 RMS 0.000082858 Search for a local minimum. Step number 8 out of a maximum of 26 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 1 2 4 3 5 6 7 8 DE= -1.55D-06 DEPred=-9.45D-07 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 4.2426D-01 3.4871D-02 Trust test= 1.64D+00 RLast= 1.16D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05655 R2 0.01068 1.44815 R3 0.01068 -0.02698 1.44815 R4 -0.00134 -0.00344 -0.00344 0.44964 R5 -0.00134 -0.00344 -0.00344 0.01086 0.44964 A1 0.03053 -0.03513 -0.03513 -0.00697 -0.00697 A2 0.03053 -0.03513 -0.03513 -0.00697 -0.00697 A3 -0.02823 0.04049 0.04049 0.01140 0.01140 A4 -0.02823 0.04049 0.04049 0.01140 0.01140 A5 0.01723 -0.00006 -0.00006 0.01132 0.01132 A6 0.02455 -0.02376 -0.02376 0.00643 0.00643 A7 0.00282 -0.00013 -0.00013 0.00052 0.00052 D1 0.00339 -0.00059 -0.00059 -0.00286 -0.00286 D2 0.00373 0.00111 0.00111 -0.00074 -0.00074 D3 -0.00373 -0.00111 -0.00111 0.00074 0.00074 D4 -0.00339 0.00059 0.00059 0.00286 0.00286 A1 A2 A3 A4 A5 A1 0.19889 A2 -0.05111 0.19889 A3 -0.00846 -0.00846 0.14421 A4 -0.00846 -0.00846 -0.01579 0.14421 A5 -0.00076 -0.00076 -0.04336 -0.04336 0.08498 A6 0.00504 0.00504 0.00650 0.00650 -0.00821 A7 -0.00196 -0.00196 -0.00869 -0.00869 0.00381 D1 0.00002 0.00002 0.00036 0.00036 -0.00392 D2 0.00414 0.00414 -0.00842 -0.00842 0.00565 D3 -0.00414 -0.00414 0.00842 0.00842 -0.00565 D4 -0.00002 -0.00002 -0.00036 -0.00036 0.00392 A6 A7 D1 D2 D3 A6 0.08248 A7 -0.00188 0.04208 D1 -0.00057 0.01963 0.01438 D2 0.00530 0.01672 0.00822 0.01201 D3 -0.00530 -0.01672 -0.00822 -0.00971 0.01201 D4 0.00057 -0.01963 -0.01208 -0.00822 0.00822 D4 D4 0.01438 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00230 0.00253 0.02448 0.07599 0.13000 Eigenvalues --- 0.16000 0.17725 0.25000 0.43878 0.46075 Eigenvalues --- 1.42711 1.47513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-6.87342523D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.78667 -2.00000 0.04596 0.16737 Iteration 1 RMS(Cart)= 0.00996377 RMS(Int)= 0.00024650 Iteration 2 RMS(Cart)= 0.00015986 RMS(Int)= 0.00018748 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018748 ClnCor: largest displacement from symmetrization is 2.06D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15906 0.00009 -0.00356 -0.01407 -0.01763 4.14142 R2 2.14571 0.00010 0.00039 0.00092 0.00132 2.14703 R3 2.14571 0.00010 0.00039 0.00092 0.00132 2.14703 R4 1.83985 0.00003 0.00052 0.00022 0.00074 1.84060 R5 1.83985 0.00003 0.00052 0.00022 0.00074 1.84060 A1 1.70365 0.00003 0.00111 0.00408 0.00519 1.70885 A2 1.70365 0.00003 0.00111 0.00408 0.00519 1.70885 A3 2.14750 -0.00013 -0.00353 -0.00814 -0.01206 2.13544 A4 2.14750 -0.00013 -0.00353 -0.00814 -0.01206 2.13544 A5 1.85119 0.00017 -0.00041 -0.00021 -0.00108 1.85011 A6 3.40731 0.00007 0.00223 0.00816 0.01039 3.41769 A7 3.11448 0.00002 -0.00114 -0.00154 -0.00268 3.11180 D1 -2.84779 0.00007 0.00723 0.01615 0.02328 -2.82451 D2 -0.32092 -0.00005 -0.00837 -0.01769 -0.02596 -0.34687 D3 0.32092 0.00005 0.00837 0.01769 0.02596 0.34687 D4 2.84779 -0.00007 -0.00723 -0.01615 -0.02328 2.82451 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.022775 0.001800 NO RMS Displacement 0.010072 0.001200 NO Predicted change in Energy=-2.948608D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000270 -0.000626 0.056939 2 8 0 0.014592 0.033874 2.248165 3 1 0 0.838628 -0.019422 2.764697 4 1 0 -0.590219 0.596084 2.764697 5 8 0 -1.041381 0.426688 -0.099100 6 8 0 1.025460 -0.463647 -0.099100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.191548 0.000000 3 H 2.834794 0.974003 0.000000 4 H 2.834794 0.974003 1.555780 0.000000 5 O 1.136159 2.603658 3.454675 2.904062 0.000000 6 O 1.136159 2.603658 2.904062 3.454675 2.250450 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.003700 0.619930 -0.000000 2 8 0 0.019345 -1.571562 0.000000 3 1 0 -0.245095 -2.094668 0.777890 4 1 0 -0.245095 -2.094668 -0.777890 5 8 0 0.019345 0.776395 -1.125225 6 8 0 0.019345 0.776395 1.125225 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0776989 6.9345590 4.4145458 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7640650549 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.15D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 0.000000 0.001068 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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) = -281.158745284 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0090 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 -0.000040437 -0.000093871 -0.000166495 2 8 0.000017143 0.000039796 0.000581643 3 1 0.000097440 -0.000077464 -0.000197443 4 1 -0.000123230 0.000017594 -0.000197443 5 8 0.000131580 0.000010864 -0.000010131 6 8 -0.000082495 0.000103081 -0.000010131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581643 RMS 0.000170356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281136 RMS 0.000115179 Search for a local minimum. Step number 9 out of a maximum of 26 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 1 2 4 3 5 6 7 8 9 DE= -5.08D-06 DEPred=-2.95D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 4.2426D-01 1.6992D-01 Trust test= 1.72D+00 RLast= 5.66D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.05427 R2 0.00314 1.46157 R3 0.00314 -0.01356 1.46157 R4 0.01438 -0.01173 -0.01173 0.43749 R5 0.01438 -0.01173 -0.01173 -0.00129 0.43749 A1 0.02887 -0.03730 -0.03730 -0.00249 -0.00249 A2 0.02887 -0.03730 -0.03730 -0.00249 -0.00249 A3 -0.02342 0.04813 0.04813 -0.00513 -0.00513 A4 -0.02342 0.04813 0.04813 -0.00513 -0.00513 A5 0.01870 -0.00714 -0.00714 0.01817 0.01817 A6 0.02386 -0.02226 -0.02226 0.00359 0.00359 A7 -0.00058 0.00026 0.00026 0.00463 0.00463 D1 -0.00055 0.00180 0.00180 -0.00018 -0.00018 D2 0.00454 -0.00136 -0.00136 0.00165 0.00165 D3 -0.00454 0.00136 0.00136 -0.00165 -0.00165 D4 0.00055 -0.00180 -0.00180 0.00018 0.00018 A1 A2 A3 A4 A5 A1 0.19480 A2 -0.05520 0.19480 A3 -0.00384 -0.00384 0.13176 A4 -0.00384 -0.00384 -0.02824 0.13176 A5 -0.00031 -0.00031 -0.04350 -0.04350 0.08731 A6 0.00559 0.00559 0.00782 0.00782 -0.00988 A7 -0.00246 -0.00246 -0.00425 -0.00425 0.00222 D1 -0.00125 -0.00125 0.00464 0.00464 -0.00586 D2 0.00382 0.00382 -0.00866 -0.00866 0.00696 D3 -0.00382 -0.00382 0.00866 0.00866 -0.00696 D4 0.00125 0.00125 -0.00464 -0.00464 0.00586 A6 A7 D1 D2 D3 A6 0.08748 A7 -0.00282 0.04022 D1 -0.00137 0.01848 0.01385 D2 0.00438 0.01658 0.00774 0.01248 D3 -0.00438 -0.01658 -0.00774 -0.01018 0.01248 D4 0.00137 -0.01848 -0.01155 -0.00774 0.00774 D4 D4 0.01385 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00191 0.00230 0.02264 0.07459 0.13171 Eigenvalues --- 0.16000 0.16154 0.25000 0.43878 0.43945 Eigenvalues --- 1.45595 1.47513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-2.11873222D-06. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.17904 -2.00000 1.82096 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00327585 RMS(Int)= 0.00007777 Iteration 2 RMS(Cart)= 0.00002617 RMS(Int)= 0.00007312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007312 ClnCor: largest displacement from symmetrization is 1.28D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14142 0.00019 0.00683 -0.00768 -0.00085 4.14058 R2 2.14703 -0.00012 -0.00039 0.00068 0.00029 2.14732 R3 2.14703 -0.00012 -0.00039 0.00068 0.00029 2.14732 R4 1.84060 -0.00002 -0.00041 0.00044 0.00004 1.84063 R5 1.84060 -0.00002 -0.00041 0.00044 0.00004 1.84063 A1 1.70885 0.00002 -0.00131 0.00248 0.00117 1.71001 A2 1.70885 0.00002 -0.00131 0.00248 0.00117 1.71001 A3 2.13544 -0.00017 0.00159 -0.00726 -0.00551 2.12993 A4 2.13544 -0.00017 0.00159 -0.00726 -0.00551 2.12993 A5 1.85011 0.00028 0.00036 0.00057 0.00111 1.85122 A6 3.41769 0.00004 -0.00262 0.00495 0.00233 3.42003 A7 3.11180 0.00006 0.00098 -0.00091 0.00007 3.11187 D1 -2.82451 0.00004 -0.00353 0.01226 0.00877 -2.81574 D2 -0.34687 0.00002 0.00451 -0.01316 -0.00870 -0.35557 D3 0.34687 -0.00002 -0.00451 0.01316 0.00870 0.35557 D4 2.82451 -0.00004 0.00353 -0.01226 -0.00877 2.81574 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.008320 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-9.222303D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000185 -0.000431 0.058923 2 8 0 0.012695 0.029471 2.249779 3 1 0 0.839614 -0.017994 2.762293 4 1 0 -0.589859 0.597781 2.762293 5 8 0 -1.041119 0.427216 -0.098494 6 8 0 1.025664 -0.463093 -0.098494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.191098 0.000000 3 H 2.830863 0.974022 0.000000 4 H 2.830863 0.974022 1.556462 0.000000 5 O 1.136311 2.604441 3.452459 2.901178 0.000000 6 O 1.136311 2.604441 2.901178 3.452459 2.250387 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004208 0.618876 -0.000000 2 8 0 0.019807 -1.572167 0.000000 3 1 0 -0.252418 -2.090789 0.778231 4 1 0 -0.252418 -2.090789 -0.778231 5 8 0 0.019807 0.776674 -1.125193 6 8 0 0.019807 0.776674 1.125193 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0760004 6.9343395 4.4147784 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7602384023 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.16D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000424 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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) = -281.158746992 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0090 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 -0.000010529 -0.000024442 -0.000086932 2 8 0.000006833 0.000015861 0.000218400 3 1 0.000052787 -0.000035979 -0.000065566 4 1 -0.000062409 0.000013644 -0.000065566 5 8 0.000110044 -0.000029078 -0.000000168 6 8 -0.000096727 0.000059993 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218400 RMS 0.000074137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000111728 RMS 0.000058477 Search for a local minimum. Step number 10 out of a maximum of 26 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 1 2 4 3 5 6 7 8 9 10 DE= -1.71D-06 DEPred=-9.22D-07 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 4.2426D-01 5.8171D-02 Trust test= 1.85D+00 RLast= 1.94D-02 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.03877 R2 0.01683 1.45710 R3 0.01683 -0.01803 1.45710 R4 0.01321 -0.01773 -0.01773 0.44494 R5 0.01321 -0.01773 -0.01773 0.00616 0.44494 A1 0.02322 -0.03483 -0.03483 0.00049 0.00049 A2 0.02322 -0.03483 -0.03483 0.00049 0.00049 A3 -0.00437 0.03237 0.03237 -0.00475 -0.00475 A4 -0.00437 0.03237 0.03237 -0.00475 -0.00475 A5 0.00491 0.00858 0.00858 0.01127 0.01127 A6 0.02721 -0.02480 -0.02480 0.00387 0.00387 A7 -0.00421 0.00601 0.00601 0.00026 0.00026 D1 -0.00171 0.00574 0.00574 -0.00385 -0.00385 D2 0.00112 0.00091 0.00091 0.00187 0.00187 D3 -0.00112 -0.00091 -0.00091 -0.00187 -0.00187 D4 0.00171 -0.00574 -0.00574 0.00385 0.00385 A1 A2 A3 A4 A5 A1 0.19227 A2 -0.05773 0.19227 A3 0.00197 0.00197 0.10842 A4 0.00197 0.00197 -0.05158 0.10842 A5 -0.00578 -0.00578 -0.02557 -0.02557 0.07367 A6 0.00667 0.00667 0.00513 0.00513 -0.00906 A7 -0.00438 -0.00438 0.00142 0.00142 -0.00080 D1 -0.00287 -0.00287 0.00663 0.00663 -0.00557 D2 0.00271 0.00271 -0.00454 -0.00454 0.00350 D3 -0.00271 -0.00271 0.00454 0.00454 -0.00350 D4 0.00287 0.00287 -0.00663 -0.00663 0.00557 A6 A7 D1 D2 D3 A6 0.09022 A7 -0.00242 0.03995 D1 -0.00163 0.01929 0.01505 D2 0.00459 0.01538 0.00714 0.01175 D3 -0.00459 -0.01538 -0.00714 -0.00945 0.01175 D4 0.00163 -0.01929 -0.01275 -0.00714 0.00714 D4 D4 0.01505 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00229 0.00230 0.01787 0.07311 0.10300 Eigenvalues --- 0.13409 0.16000 0.25000 0.43878 0.45190 Eigenvalues --- 1.44519 1.47513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-5.09186023D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.62427 -0.78752 0.16324 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00072147 RMS(Int)= 0.00003468 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00003466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003466 ClnCor: largest displacement from symmetrization is 2.10D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14058 0.00009 0.00235 0.00023 0.00258 4.14315 R2 2.14732 -0.00011 -0.00004 -0.00005 -0.00009 2.14723 R3 2.14732 -0.00011 -0.00004 -0.00005 -0.00009 2.14723 R4 1.84063 0.00001 -0.00010 0.00008 -0.00002 1.84062 R5 1.84063 0.00001 -0.00010 0.00008 -0.00002 1.84062 A1 1.71001 0.00001 -0.00012 0.00001 -0.00011 1.70991 A2 1.71001 0.00001 -0.00012 0.00001 -0.00011 1.70991 A3 2.12993 -0.00007 -0.00147 0.00011 -0.00129 2.12863 A4 2.12993 -0.00007 -0.00147 0.00011 -0.00129 2.12863 A5 1.85122 0.00011 0.00087 -0.00022 0.00074 1.85195 A6 3.42003 0.00002 -0.00024 0.00003 -0.00021 3.41981 A7 3.11187 0.00002 0.00048 -0.00028 0.00020 3.11207 D1 -2.81574 0.00001 0.00167 -0.00010 0.00160 -2.81415 D2 -0.35557 0.00001 -0.00119 -0.00019 -0.00140 -0.35697 D3 0.35557 -0.00001 0.00119 0.00019 0.00140 0.35697 D4 2.81574 -0.00001 -0.00167 0.00010 -0.00160 2.81415 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001851 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-2.482396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000213 -0.000495 0.058526 2 8 0 0.012364 0.028703 2.250759 3 1 0 0.839945 -0.017755 2.762280 4 1 0 -0.589912 0.598186 2.762280 5 8 0 -1.041053 0.427299 -0.098774 6 8 0 1.025679 -0.462989 -0.098774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.192463 0.000000 3 H 2.831333 0.974014 0.000000 4 H 2.831333 0.974014 1.556880 0.000000 5 O 1.136265 2.605546 3.452804 2.901441 0.000000 6 O 1.136265 2.605546 2.901441 3.452804 2.250331 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004376 0.619286 -0.000000 2 8 0 0.019871 -1.573122 0.000000 3 1 0 -0.253775 -2.090666 0.778440 4 1 0 -0.253775 -2.090666 -0.778440 5 8 0 0.019871 0.776957 -1.125166 6 8 0 0.019871 0.776957 1.125166 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0760144 6.9277147 4.4121942 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7423483706 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.16D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000079 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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) = -281.158747252 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0090 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 0.000001098 0.000002548 -0.000006582 2 8 -0.000003204 -0.000007439 0.000000653 3 1 -0.000001781 0.000004487 -0.000000120 4 1 0.000004484 0.000001788 -0.000000120 5 8 0.000015084 -0.000007318 0.000003084 6 8 -0.000015681 0.000005934 0.000003084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015681 RMS 0.000006433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017000 RMS 0.000006243 Search for a local minimum. Step number 11 out of a maximum of 26 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 1 2 4 3 5 6 7 8 9 10 11 DE= -2.60D-07 DEPred=-2.48D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 4.44D-03 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.03763 R2 0.02452 1.44262 R3 0.02452 -0.03251 1.44262 R4 0.00836 -0.01030 -0.01030 0.44079 R5 0.00836 -0.01030 -0.01030 0.00201 0.44079 A1 0.02013 -0.03238 -0.03238 0.00210 0.00210 A2 0.02013 -0.03238 -0.03238 0.00210 0.00210 A3 -0.00167 0.02631 0.02631 -0.00392 -0.00392 A4 -0.00167 0.02631 0.02631 -0.00392 -0.00392 A5 0.00598 0.01278 0.01278 0.00942 0.00942 A6 0.02952 -0.02820 -0.02820 0.00653 0.00653 A7 -0.00268 0.00493 0.00493 0.00074 0.00074 D1 -0.00052 0.00474 0.00474 -0.00341 -0.00341 D2 0.00061 0.00154 0.00154 0.00251 0.00251 D3 -0.00061 -0.00154 -0.00154 -0.00251 -0.00251 D4 0.00052 -0.00474 -0.00474 0.00341 0.00341 A1 A2 A3 A4 A5 A1 0.19183 A2 -0.05817 0.19183 A3 0.00202 0.00202 0.10750 A4 0.00202 0.00202 -0.05250 0.10750 A5 -0.00666 -0.00666 -0.02604 -0.02604 0.07542 A6 0.00831 0.00831 0.00262 0.00262 -0.00810 A7 -0.00415 -0.00415 0.00079 0.00079 -0.00031 D1 -0.00342 -0.00342 0.00641 0.00641 -0.00536 D2 0.00289 0.00289 -0.00486 -0.00486 0.00372 D3 -0.00289 -0.00289 0.00486 0.00486 -0.00372 D4 0.00342 0.00342 -0.00641 -0.00641 0.00536 A6 A7 D1 D2 D3 A6 0.09411 A7 -0.00267 0.03971 D1 -0.00272 0.01908 0.01492 D2 0.00497 0.01541 0.00701 0.01189 D3 -0.00497 -0.01541 -0.00701 -0.00959 0.01189 D4 0.00272 -0.01908 -0.01262 -0.00701 0.00701 D4 D4 0.01492 ITU= 0 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00209 0.00230 0.01857 0.07309 0.10464 Eigenvalues --- 0.13627 0.16000 0.25000 0.43878 0.44390 Eigenvalues --- 1.41556 1.47513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.00844566D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.91301 0.18961 -0.10262 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029207 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000384 ClnCor: largest displacement from symmetrization is 2.10D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14315 0.00000 -0.00031 0.00003 -0.00028 4.14287 R2 2.14723 -0.00002 0.00004 -0.00002 0.00002 2.14725 R3 2.14723 -0.00002 0.00004 -0.00002 0.00002 2.14725 R4 1.84062 -0.00000 0.00001 0.00001 0.00001 1.84063 R5 1.84062 -0.00000 0.00001 0.00001 0.00001 1.84063 A1 1.70991 -0.00000 0.00013 -0.00002 0.00011 1.71002 A2 1.70991 -0.00000 0.00013 -0.00002 0.00011 1.71002 A3 2.12863 -0.00000 -0.00045 0.00005 -0.00041 2.12823 A4 2.12863 -0.00000 -0.00045 0.00005 -0.00041 2.12823 A5 1.85195 -0.00000 0.00005 -0.00011 -0.00007 1.85188 A6 3.41981 -0.00000 0.00026 -0.00004 0.00022 3.42004 A7 3.11207 -0.00000 -0.00001 -0.00006 -0.00007 3.11200 D1 -2.81415 0.00000 0.00076 -0.00001 0.00075 -2.81339 D2 -0.35697 -0.00000 -0.00077 -0.00006 -0.00082 -0.35779 D3 0.35697 0.00000 0.00077 0.00006 0.00082 0.35779 D4 2.81415 -0.00000 -0.00076 0.00001 -0.00075 2.81339 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000735 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-4.195568D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1925 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1363 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1363 -DE/DX = 0.0 ! ! R4 R(2,3) 0.974 -DE/DX = 0.0 ! ! R5 R(2,4) 0.974 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.9705 -DE/DX = 0.0 ! ! A2 A(2,1,6) 97.9705 -DE/DX = 0.0 ! ! A3 A(1,2,3) 121.9617 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.9617 -DE/DX = 0.0 ! ! A5 A(3,2,4) 106.1092 -DE/DX = 0.0 ! ! A6 L(5,1,6,2,-1) 195.9409 -DE/DX = 0.0 ! ! A7 L(5,1,6,2,-2) 178.3086 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -161.2387 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -20.4527 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 20.4527 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 161.2387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000213 -0.000495 0.058526 2 8 0 0.012364 0.028703 2.250759 3 1 0 0.839945 -0.017755 2.762280 4 1 0 -0.589912 0.598186 2.762280 5 8 0 -1.041053 0.427299 -0.098774 6 8 0 1.025679 -0.462989 -0.098774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.192463 0.000000 3 H 2.831333 0.974014 0.000000 4 H 2.831333 0.974014 1.556880 0.000000 5 O 1.136265 2.605546 3.452804 2.901441 0.000000 6 O 1.136265 2.605546 2.901441 3.452804 2.250331 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004376 0.619286 0.000000 2 8 0 0.019871 -1.573122 -0.000000 3 1 0 -0.253775 -2.090666 0.778440 4 1 0 -0.253775 -2.090666 -0.778440 5 8 0 0.019871 0.776957 -1.125166 6 8 0 0.019871 0.776957 1.125166 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0760144 6.9277147 4.4121942 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.62121 -19.62120 -19.39168 -14.97111 -1.65280 Alpha occ. eigenvalues -- -1.54028 -1.24119 -0.96201 -0.92063 -0.92052 Alpha occ. eigenvalues -- -0.88903 -0.76235 -0.70575 -0.70202 -0.62843 Alpha occ. eigenvalues -- -0.54225 Alpha virt. eigenvalues -- -0.38171 -0.36953 -0.17798 -0.12693 -0.05095 Alpha virt. eigenvalues -- 0.21837 0.29628 0.31420 0.33148 0.42245 Alpha virt. eigenvalues -- 0.48007 0.51204 0.58512 0.63931 0.65960 Alpha virt. eigenvalues -- 0.67827 0.68561 0.70111 0.72823 0.79731 Alpha virt. eigenvalues -- 0.94180 0.97676 1.06593 1.09012 1.15398 Alpha virt. eigenvalues -- 1.15834 1.17428 1.40675 1.41472 1.47105 Alpha virt. eigenvalues -- 1.51068 1.60912 1.69486 1.80427 1.85194 Alpha virt. eigenvalues -- 1.88791 1.90225 2.05979 2.32993 2.47504 Alpha virt. eigenvalues -- 2.57964 2.58203 2.63239 2.70993 3.33093 Alpha virt. eigenvalues -- 3.47950 3.69397 4.17122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.221543 0.058227 -0.001540 -0.001540 0.334684 0.334684 2 O 0.058227 8.264680 0.253524 0.253524 -0.027071 -0.027071 3 H -0.001540 0.253524 0.299919 -0.015909 0.000602 0.001176 4 H -0.001540 0.253524 -0.015909 0.299919 0.001176 0.000602 5 O 0.334684 -0.027071 0.000602 0.001176 7.866155 -0.074253 6 O 0.334684 -0.027071 0.001176 0.000602 -0.074253 7.866155 Mulliken charges: 1 1 N 1.053942 2 O -0.775814 3 H 0.462228 4 H 0.462228 5 O -0.101292 6 O -0.101292 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.053942 2 O 0.148643 5 O -0.101292 6 O -0.101292 Electronic spatial extent (au): = 255.1720 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0371 Y= -0.6721 Z= 0.0000 Tot= 1.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6105 YY= -7.8183 ZZ= -15.6389 XY= 2.4884 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2546 YY= 6.5376 ZZ= -1.2830 XY= 2.4884 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4313 YYY= -21.1431 ZZZ= 0.0000 XYY= -5.3559 XXY= 1.1175 XXZ= 0.0000 XZZ= -0.7199 YZZ= -3.8983 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.5188 YYYY= -97.7290 ZZZZ= -79.3215 XXXY= -0.8016 XXXZ= 0.0000 YYYX= 10.1609 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -28.4302 XXZZ= -16.3296 YYZZ= -27.2308 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.2008 N-N= 1.237423483706D+02 E-N=-8.992114151318D+02 KE= 2.786581670052D+02 Symmetry A' KE= 1.947255871724D+02 Symmetry A" KE= 8.393257983285D+01 B after Tr= -0.002069 -0.004802 -0.040974 Rot= 0.999992 -0.003576 0.001540 -0.000000 Ang= -0.45 deg. Final structure in terms of initial Z-matrix: N O,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 Variables: B1=2.19246261 B2=0.97401365 B3=0.97401365 B4=1.13626476 B5=1.13626476 A1=121.96174442 A2=121.96174442 A3=97.97046395 A4=97.97046395 D1=140.78599796 D2=-161.23870059 D3=20.45270263 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\H2N1O3(1+)\BESSELMAN\24-Dec- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H2O3N(+1) OH-pro tonated nitric acid Cs\\1,1\N,-0.0002130247,-0.0004945199,0.0585264735 \O,0.0123644391,0.0287030675,2.2507585795\H,0.8399450446,-0.01775457,2 .7622804448\H,-0.5899122283,0.5981859791,2.7622804448\O,-1.0410527688, 0.427298577,-0.0987735503\O,1.0256785465,-0.4629886183,-0.0987735503\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-281.1587473\RMSD=3.227e-09\RMS F=6.433e-06\Dipole=0.1636501,0.3799007,0.2555581\Quadrupole=-1.4029203 ,-3.3737673,4.7766876,-1.0424176,0.806036,1.8711488\PG=CS [SG(N1O1),X( H2O2)]\\@ The archive entry for this job was punched. KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 3 minutes 55.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 21.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:36:28 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.chk" -------------------------------------- H2O3N(+1) OH-protonated nitric acid Cs -------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0002130247,-0.0004945199,0.0585264735 O,0,0.0123644391,0.0287030675,2.2507585795 H,0,0.8399450446,-0.01775457,2.7622804448 H,0,-0.5899122283,0.5981859791,2.7622804448 O,0,-1.0410527688,0.427298577,-0.0987735503 O,0,1.0256785465,-0.4629886183,-0.0987735503 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1925 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1363 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1363 calculate D2E/DX2 analytically ! ! R4 R(2,3) 0.974 calculate D2E/DX2 analytically ! ! R5 R(2,4) 0.974 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 97.9705 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 97.9705 calculate D2E/DX2 analytically ! ! A3 A(1,2,3) 121.9617 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.9617 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 106.1092 calculate D2E/DX2 analytically ! ! A6 L(5,1,6,2,-1) 195.9409 calculate D2E/DX2 analytically ! ! A7 L(5,1,6,2,-2) 178.3086 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -161.2387 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -20.4527 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 20.4527 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 161.2387 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000213 -0.000495 0.058526 2 8 0 0.012364 0.028703 2.250759 3 1 0 0.839945 -0.017755 2.762280 4 1 0 -0.589912 0.598186 2.762280 5 8 0 -1.041053 0.427299 -0.098774 6 8 0 1.025679 -0.462989 -0.098774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 O 2.192463 0.000000 3 H 2.831333 0.974014 0.000000 4 H 2.831333 0.974014 1.556880 0.000000 5 O 1.136265 2.605546 3.452804 2.901441 0.000000 6 O 1.136265 2.605546 2.901441 3.452804 2.250331 6 6 O 0.000000 Stoichiometry H2NO3(1+) Framework group CS[SG(NO),X(H2O2)] Deg. of freedom 7 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.004376 0.619286 -0.000000 2 8 0 0.019871 -1.573122 0.000000 3 1 0 -0.253775 -2.090666 0.778440 4 1 0 -0.253775 -2.090666 -0.778440 5 8 0 0.019871 0.776957 -1.125166 6 8 0 0.019871 0.776957 1.125166 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0760144 6.9277147 4.4121942 Standard basis: 6-31G(d) (6D, 7F) There are 39 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 39 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 64 basis functions, 120 primitive gaussians, 64 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.7423483706 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 64 RedAO= T EigKep= 1.16D-03 NBF= 39 25 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 39 25 Initial guess from the checkpoint file: "/scratch/webmo-13362/556270/Gau-15246.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 (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=12839364. 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) = -281.158747252 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 64 NOA= 16 NOB= 16 NVA= 48 NVB= 48 **** Warning!!: The largest alpha MO coefficient is 0.12928664D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=12802869. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 5.12D-15 6.67D-09 XBig12= 4.52D+01 4.48D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.12D-15 6.67D-09 XBig12= 3.28D+01 1.95D+00. 15 vectors produced by pass 2 Test12= 5.12D-15 6.67D-09 XBig12= 1.72D-01 1.05D-01. 15 vectors produced by pass 3 Test12= 5.12D-15 6.67D-09 XBig12= 6.23D-04 6.86D-03. 15 vectors produced by pass 4 Test12= 5.12D-15 6.67D-09 XBig12= 1.40D-06 4.91D-04. 14 vectors produced by pass 5 Test12= 5.12D-15 6.67D-09 XBig12= 1.68D-09 2.00D-05. 4 vectors produced by pass 6 Test12= 5.12D-15 6.67D-09 XBig12= 3.77D-12 8.15D-07. 1 vectors produced by pass 7 Test12= 5.12D-15 6.67D-09 XBig12= 3.83D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.46D-15 Solved reduced A of dimension 94 with 15 vectors. Isotropic polarizability for W= 0.000000 20.90 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 (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.62121 -19.62120 -19.39168 -14.97111 -1.65280 Alpha occ. eigenvalues -- -1.54028 -1.24119 -0.96201 -0.92063 -0.92052 Alpha occ. eigenvalues -- -0.88903 -0.76235 -0.70575 -0.70202 -0.62843 Alpha occ. eigenvalues -- -0.54225 Alpha virt. eigenvalues -- -0.38171 -0.36953 -0.17798 -0.12693 -0.05095 Alpha virt. eigenvalues -- 0.21837 0.29628 0.31420 0.33148 0.42245 Alpha virt. eigenvalues -- 0.48007 0.51204 0.58512 0.63931 0.65960 Alpha virt. eigenvalues -- 0.67827 0.68561 0.70111 0.72823 0.79731 Alpha virt. eigenvalues -- 0.94180 0.97676 1.06593 1.09012 1.15398 Alpha virt. eigenvalues -- 1.15834 1.17428 1.40675 1.41472 1.47105 Alpha virt. eigenvalues -- 1.51068 1.60912 1.69486 1.80427 1.85194 Alpha virt. eigenvalues -- 1.88791 1.90225 2.05979 2.32993 2.47504 Alpha virt. eigenvalues -- 2.57964 2.58203 2.63239 2.70993 3.33093 Alpha virt. eigenvalues -- 3.47950 3.69397 4.17122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.221543 0.058227 -0.001540 -0.001540 0.334684 0.334684 2 O 0.058227 8.264680 0.253524 0.253524 -0.027071 -0.027071 3 H -0.001540 0.253524 0.299919 -0.015909 0.000602 0.001176 4 H -0.001540 0.253524 -0.015909 0.299919 0.001176 0.000602 5 O 0.334684 -0.027071 0.000602 0.001176 7.866155 -0.074253 6 O 0.334684 -0.027071 0.001176 0.000602 -0.074253 7.866155 Mulliken charges: 1 1 N 1.053942 2 O -0.775814 3 H 0.462228 4 H 0.462228 5 O -0.101292 6 O -0.101292 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.053942 2 O 0.148643 5 O -0.101292 6 O -0.101292 APT charges: 1 1 N 1.565198 2 O -0.611491 3 H 0.319147 4 H 0.319147 5 O -0.296001 6 O -0.296001 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.565198 2 O 0.026804 5 O -0.296001 6 O -0.296001 Electronic spatial extent (au): = 255.1720 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0371 Y= -0.6721 Z= -0.0000 Tot= 1.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.6105 YY= -7.8183 ZZ= -15.6389 XY= 2.4884 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2546 YY= 6.5376 ZZ= -1.2830 XY= 2.4884 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4313 YYY= -21.1431 ZZZ= 0.0000 XYY= -5.3559 XXY= 1.1175 XXZ= 0.0000 XZZ= -0.7199 YZZ= -3.8983 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.5188 YYYY= -97.7290 ZZZZ= -79.3215 XXXY= -0.8016 XXXZ= 0.0000 YYYX= 10.1609 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -28.4302 XXZZ= -16.3296 YYZZ= -27.2308 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.2008 N-N= 1.237423483706D+02 E-N=-8.992114154174D+02 KE= 2.786581671544D+02 Symmetry A' KE= 1.947255872788D+02 Symmetry A" KE= 8.393257987563D+01 Exact polarizability: 9.014 1.284 26.411 0.000 0.000 27.279 Approx polarizability: 11.960 1.356 33.163 -0.000 -0.000 70.400 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 --- -2.5531 -0.0020 -0.0016 -0.0012 2.1344 2.4874 Low frequencies --- 94.0904 171.5906 254.6739 Diagonal vibrational polarizability: 135.2304018 88.7619098 82.0987067 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 A" A' A" Frequencies -- 94.0903 171.5906 254.6738 Red. masses -- 1.1290 2.1600 3.3799 Frc consts -- 0.0059 0.0375 0.1292 IR Inten -- 24.3825 175.5882 8.4585 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.02 0.22 0.00 0.00 0.00 -0.10 2 8 -0.00 -0.00 -0.06 -0.08 -0.16 -0.00 -0.00 -0.00 0.15 3 1 0.69 -0.04 0.16 0.49 -0.47 -0.01 0.23 0.37 0.48 4 1 -0.69 0.04 0.16 0.49 -0.47 0.01 -0.23 -0.37 0.48 5 8 0.03 -0.03 0.01 0.00 0.01 -0.01 0.02 0.24 -0.06 6 8 -0.03 0.03 0.01 0.00 0.01 0.01 -0.02 -0.24 -0.06 4 5 6 A' A" A' Frequencies -- 311.5490 538.1869 567.5733 Red. masses -- 2.7387 1.2648 4.4171 Frc consts -- 0.1566 0.2158 0.8384 IR Inten -- 144.0212 27.9484 254.6674 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.03 0.00 0.00 0.00 0.02 0.04 0.37 -0.00 2 8 -0.10 0.27 -0.00 0.00 0.00 -0.11 0.09 0.06 0.00 3 1 0.66 -0.09 0.02 -0.13 0.64 0.26 -0.53 0.30 -0.06 4 1 0.66 -0.09 -0.02 0.13 -0.64 0.26 -0.53 0.30 0.06 5 8 0.00 -0.12 -0.00 -0.00 -0.04 0.03 -0.03 -0.21 -0.06 6 8 0.00 -0.12 0.00 0.00 0.04 0.03 -0.03 -0.21 0.06 7 8 9 A' A' A' Frequencies -- 619.7990 1408.2573 1685.2056 Red. masses -- 14.3594 14.3913 1.0996 Frc consts -- 3.2500 16.8157 1.8398 IR Inten -- 8.6630 49.4187 73.7428 Atom AN X Y Z X Y Z X Y Z 1 7 0.85 -0.09 0.00 0.01 0.12 0.00 -0.00 0.02 -0.00 2 8 -0.04 -0.01 0.00 0.02 0.03 0.00 -0.03 -0.07 -0.00 3 1 -0.06 0.04 0.03 -0.15 -0.09 -0.15 0.23 0.51 0.43 4 1 -0.06 0.04 -0.03 -0.15 -0.09 0.15 0.23 0.51 -0.43 5 8 -0.35 0.04 0.01 -0.00 -0.06 0.66 0.00 -0.01 0.01 6 8 -0.35 0.04 -0.01 -0.00 -0.06 -0.66 0.00 -0.01 -0.01 10 11 12 A" A' A" Frequencies -- 2361.0929 3689.5903 3795.0295 Red. masses -- 14.4882 1.0445 1.0844 Frc consts -- 47.5873 8.3774 9.2020 IR Inten -- 330.6225 163.4369 149.2139 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.85 0.00 0.00 0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.01 0.02 0.04 -0.00 -0.00 -0.00 -0.07 3 1 -0.00 0.05 0.02 -0.18 -0.35 0.58 -0.20 -0.37 0.56 4 1 0.00 -0.05 0.02 -0.18 -0.35 -0.58 0.20 0.37 0.56 5 8 0.01 0.05 -0.37 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 8 -0.01 -0.05 -0.37 -0.00 -0.00 -0.00 0.00 0.00 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Molecular mass: 64.00347 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 149.448414 260.510324 409.034855 X 0.014702 0.000000 0.999892 Y 0.999892 0.000000 -0.014702 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.57956 0.33248 0.21175 Rotational constants (GHZ): 12.07601 6.92771 4.41219 Zero-point vibrational energy 92690.5 (Joules/Mol) 22.15356 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 135.37 246.88 366.42 448.25 774.33 (Kelvin) 816.61 891.75 2026.17 2424.64 3397.09 5308.50 5460.20 Zero-point correction= 0.035304 (Hartree/Particle) Thermal correction to Energy= 0.040910 Thermal correction to Enthalpy= 0.041854 Thermal correction to Gibbs Free Energy= 0.007061 Sum of electronic and zero-point Energies= -281.123443 Sum of electronic and thermal Energies= -281.117837 Sum of electronic and thermal Enthalpies= -281.116893 Sum of electronic and thermal Free Energies= -281.151687 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.671 16.601 73.229 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.388 Rotational 0.889 2.981 24.280 Vibrational 23.894 10.639 10.561 Vibration 1 0.603 1.953 3.573 Vibration 2 0.626 1.877 2.418 Vibration 3 0.665 1.755 1.698 Vibration 4 0.700 1.652 1.354 Vibration 5 0.893 1.166 0.569 Vibration 6 0.924 1.101 0.509 Vibration 7 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.565399D-03 -3.247645 -7.477978 Total V=0 0.979549D+13 12.991026 29.912943 Vib (Bot) 0.621888D-15 -15.206288 -35.013771 Vib (Bot) 1 0.218360D+01 0.339172 0.780973 Vib (Bot) 2 0.117384D+01 0.069611 0.160285 Vib (Bot) 3 0.764648D+00 -0.116538 -0.268339 Vib (Bot) 4 0.606397D+00 -0.217243 -0.500221 Vib (Bot) 5 0.294891D+00 -0.530339 -1.221151 Vib (Bot) 6 0.271813D+00 -0.565730 -1.302641 Vib (Bot) 7 0.235998D+00 -0.627091 -1.443931 Vib (V=0) 0.107742D+02 1.032383 2.377150 Vib (V=0) 1 0.274011D+01 0.437768 1.007998 Vib (V=0) 2 0.177590D+01 0.249418 0.574305 Vib (V=0) 3 0.141361D+01 0.150330 0.346148 Vib (V=0) 4 0.128595D+01 0.109224 0.251498 Vib (V=0) 5 0.108048D+01 0.033618 0.077408 Vib (V=0) 6 0.106911D+01 0.029021 0.066823 Vib (V=0) 7 0.105290D+01 0.022386 0.051545 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.201261D+08 7.303759 16.817527 Rotational 0.451735D+05 4.654884 10.718266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001097 0.000002548 -0.000006585 2 8 -0.000003205 -0.000007440 0.000000652 3 1 -0.000001780 0.000004487 -0.000000119 4 1 0.000004483 0.000001788 -0.000000119 5 8 0.000015088 -0.000007318 0.000003086 6 8 -0.000015683 0.000005937 0.000003086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015683 RMS 0.000006434 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017004 RMS 0.000006245 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 R4 R5 R1 0.03781 R2 0.01265 1.10909 R3 0.01265 0.07342 1.10909 R4 0.00494 -0.00512 -0.00341 0.50336 R5 0.00494 -0.00341 -0.00512 -0.00469 0.50336 A1 0.01766 -0.01695 -0.02714 -0.00303 -0.00119 A2 0.01766 -0.02714 -0.01695 -0.00119 -0.00303 A3 -0.00183 0.00302 0.00941 -0.00668 -0.00573 A4 -0.00183 0.00941 0.00302 -0.00573 -0.00668 A5 0.00373 -0.00749 -0.00749 0.01337 0.01337 A6 0.03532 -0.04408 -0.04408 -0.00422 -0.00422 A7 -0.00132 0.00498 0.00498 0.00079 0.00079 D1 -0.00139 -0.00120 0.00024 -0.00284 -0.00286 D2 0.00006 0.00474 0.00618 0.00365 0.00362 D3 -0.00006 -0.00618 -0.00474 -0.00362 -0.00365 D4 0.00139 -0.00024 0.00120 0.00286 0.00284 A1 A2 A3 A4 A5 A1 0.08187 A2 -0.04081 0.08187 A3 0.01317 -0.00468 0.03486 A4 -0.00468 0.01317 0.00451 0.03486 A5 -0.00549 -0.00549 -0.03581 -0.03581 0.06645 A6 0.04105 0.04105 0.00848 0.00848 -0.01099 A7 -0.00018 -0.00018 -0.00037 -0.00037 -0.00034 D1 -0.00354 0.00010 0.00303 0.00324 -0.00760 D2 -0.00028 0.00336 -0.00361 -0.00340 0.00726 D3 -0.00336 0.00028 0.00340 0.00361 -0.00726 D4 -0.00010 0.00354 -0.00324 -0.00303 0.00760 A6 A7 D1 D2 D3 A6 0.08211 A7 -0.00036 0.03645 D1 -0.00344 0.01924 0.01231 D2 0.00308 0.01722 0.00725 0.01029 D3 -0.00308 -0.01722 -0.00693 -0.00997 0.01029 D4 0.00344 -0.01924 -0.01199 -0.00693 0.00725 D4 D4 0.01231 ITU= 0 Eigenvalues --- 0.00041 0.00245 0.01785 0.02697 0.07295 Eigenvalues --- 0.10220 0.12612 0.14455 0.50037 0.50805 Eigenvalues --- 1.03584 1.18861 Angle between quadratic step and forces= 79.27 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026106 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 1.94D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14315 0.00000 0.00000 -0.00024 -0.00024 4.14291 R2 2.14723 -0.00002 0.00000 0.00001 0.00001 2.14724 R3 2.14723 -0.00002 0.00000 0.00001 0.00001 2.14724 R4 1.84062 -0.00000 0.00000 0.00001 0.00001 1.84063 R5 1.84062 -0.00000 0.00000 0.00001 0.00001 1.84063 A1 1.70991 -0.00000 0.00000 0.00009 0.00009 1.71000 A2 1.70991 -0.00000 0.00000 0.00009 0.00009 1.71000 A3 2.12863 -0.00000 0.00000 -0.00037 -0.00037 2.12827 A4 2.12863 -0.00000 0.00000 -0.00037 -0.00037 2.12827 A5 1.85195 -0.00000 0.00000 -0.00006 -0.00006 1.85189 A6 3.41981 -0.00000 0.00000 0.00019 0.00019 3.42000 A7 3.11207 -0.00000 0.00000 -0.00006 -0.00006 3.11201 D1 -2.81415 0.00000 0.00000 0.00067 0.00067 -2.81347 D2 -0.35697 -0.00000 0.00000 -0.00073 -0.00073 -0.35770 D3 0.35697 0.00000 0.00000 0.00073 0.00073 0.35770 D4 2.81415 -0.00000 0.00000 -0.00067 -0.00067 2.81347 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-3.582088D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1925 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1363 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1363 -DE/DX = 0.0 ! ! R4 R(2,3) 0.974 -DE/DX = 0.0 ! ! R5 R(2,4) 0.974 -DE/DX = 0.0 ! ! A1 A(2,1,5) 97.9705 -DE/DX = 0.0 ! ! A2 A(2,1,6) 97.9705 -DE/DX = 0.0 ! ! A3 A(1,2,3) 121.9617 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.9617 -DE/DX = 0.0 ! ! A5 A(3,2,4) 106.1092 -DE/DX = 0.0 ! ! A6 L(5,1,6,2,-1) 195.9409 -DE/DX = 0.0 ! ! A7 L(5,1,6,2,-2) 178.3086 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -161.2387 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -20.4527 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 20.4527 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 161.2387 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.486226D+00 0.123586D+01 0.412240D+01 x 0.163650D+00 0.415957D+00 0.138748D+01 y 0.379901D+00 0.965611D+00 0.322093D+01 z 0.255558D+00 0.649564D+00 0.216671D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.209010D+02 0.309721D+01 0.344611D+01 aniso 0.179845D+02 0.266502D+01 0.296524D+01 xx 0.244297D+02 0.362011D+01 0.402792D+01 yx -0.661330D+01 -0.979990D+00 -0.109039D+01 yy 0.119263D+02 0.176729D+01 0.196638D+01 zx 0.656004D+00 0.972098D-01 0.108160D+00 zy 0.152286D+01 0.225665D+00 0.251086D+00 zz 0.263471D+02 0.390423D+01 0.434404D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.03743611 -0.08690497 0.05726465 8 -1.41926667 -3.29471533 2.28576660 1 -0.28170062 -4.37220969 3.25159673 1 -2.98373926 -3.20825074 3.25159673 8 -1.89759033 0.96931349 -0.12934216 8 2.00796583 -0.71308548 -0.12934216 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.486226D+00 0.123586D+01 0.412240D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.486226D+00 0.123586D+01 0.412240D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.209010D+02 0.309721D+01 0.344611D+01 aniso 0.179845D+02 0.266502D+01 0.296524D+01 xx 0.261539D+02 0.387561D+01 0.431220D+01 yx -0.261067D+01 -0.386861D+00 -0.430441D+00 yy 0.212181D+02 0.314420D+01 0.349839D+01 zx -0.334856D+01 -0.496206D+00 -0.552103D+00 zy -0.777342D+01 -0.115190D+01 -0.128166D+01 zz 0.153311D+02 0.227183D+01 0.252775D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\H2N1O3(1+)\BESSELMAN\24-Dec- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\H2O3N(+1) OH-protonated nitric acid Cs\\1,1\N,-0.0002130247,-0 .0004945199,0.0585264735\O,0.0123644391,0.0287030675,2.2507585795\H,0. 8399450446,-0.01775457,2.7622804448\H,-0.5899122283,0.5981859791,2.762 2804448\O,-1.0410527688,0.427298577,-0.0987735503\O,1.0256785465,-0.46 29886183,-0.0987735503\\Version=ES64L-G16RevC.01\State=1-A'\HF=-281.15 87473\RMSD=1.136e-09\RMSF=6.434e-06\ZeroPoint=0.0353039\Thermal=0.0409 1\ETot=-281.1178373\HTot=-281.1168931\GTot=-281.1516867\Dipole=0.16365 01,0.3799008,0.2555581\DipoleDeriv=1.8069223,-0.5361009,0.1050637,-0.5 361009,0.793343,0.2438972,0.0346254,0.0803802,2.0953276,-0.4556657,-0. 062169,-0.0520216,-0.062169,-0.5732055,-0.1207639,0.0227649,0.0528469, -0.8056014,0.3252867,0.0210247,0.1585564,0.0040807,0.38649,-0.0349619, 0.0055013,-0.0485468,0.2456651,0.3450743,0.0227864,-0.1343288,0.039730 4,0.3667024,0.0912044,-0.0390579,-0.0293521,0.2456651,-0.518947,0.2646 314,-0.4438297,0.2744408,0.0214733,0.0848582,-0.1047566,0.0123286,-0.3 905282,-0.5026705,0.2898274,0.36656,0.280018,0.0051967,-0.2642339,0.08 09229,-0.0676567,-0.3905282\Polar=24.4297274,-6.6133008,11.9262884,0.6 560041,1.5228616,26.3470609\Quadrupole=-1.4029203,-3.3737673,4.7766876 ,-1.0424176,0.8060359,1.8711487\PG=CS [SG(N1O1),X(H2O2)]\NImag=0\\1.75 673039,-0.69393353,0.44474479,-0.00333393,-0.00773947,0.10214467,-0.02 788692,0.01073138,0.00725435,0.59644521,0.01073138,-0.00759764,0.01684 041,-0.21236381,0.19493952,0.00285107,0.00661854,-0.00330161,0.0697131 7,0.16183360,0.38318214,0.00338930,-0.00353029,-0.01941263,-0.36335683 ,0.04504184,-0.17809202,0.38100865,-0.00169745,-0.00194675,0.00188480, 0.01275614,-0.01799872,-0.02068305,-0.03908670,0.01940075,-0.00923860, 0.00157091,0.00886952,-0.22240351,0.00038950,-0.17301610,0.20301232,0. 00289411,0.15974436,0.00318117,-0.00189421,0.01470540,-0.20983225,0.15 788679,0.10731216,-0.02113585,0.02551222,0.02454156,0.22907445,-0.0037 2704,-0.00173861,-0.01281225,0.19017249,-0.17152330,-0.14362680,-0.004 41369,-0.00119088,-0.00357400,-0.18271391,0.17133495,0.00748814,-0.005 63448,0.00886952,0.15306574,-0.16135164,-0.17301610,-0.01945632,0.0153 7899,0.01359238,-0.13735856,0.14951590,0.15974436,-0.87602715,0.342119 60,-0.07582597,-0.00148308,-0.00847162,-0.00384135,0.00589513,0.002234 50,-0.00065125,-0.00403996,0.00510525,-0.00454058,0.93963483,0.3307764 8,-0.20841071,0.03374632,-0.00000616,0.00488855,-0.00080073,-0.0014522 4,0.00068353,0.00048741,0.00194547,-0.00070837,0.00222965,-0.37743205, 0.18943079,-0.11586442,0.05298427,-0.05829106,-0.01990351,-0.00192542, -0.01692416,0.00855685,0.00134255,-0.00602416,-0.00429795,0.00335666,- 0.00316599,0.10892310,-0.04399480,0.06580141,-0.85938678,0.34650705,0. 07661277,0.00611387,0.00717543,0.00205697,-0.00580039,0.00028129,0.004 73948,0.00275245,-0.00442309,0.00080158,-0.06397976,0.04616850,0.02258 592,0.92030061,0.35785016,-0.22505108,-0.03191981,-0.00129003,-0.00270 841,-0.00334156,0.00344107,0.00105206,-0.00176793,-0.00073635,0.003826 21,-0.00013843,0.03644432,0.01411621,-0.01176325,-0.39570917,0.2087650 1,0.11809775,-0.04779977,-0.05829106,0.01227376,-0.01578644,-0.0169241 6,0.00539179,-0.00081740,-0.00316599,-0.00490261,0.00714049,-0.0060241 6,-0.02406394,0.00833214,0.01860397,-0.10679674,0.04893098,0.06580141\ \-0.00000110,-0.00000255,0.00000659,0.00000321,0.00000744,-0.00000065, 0.00000178,-0.00000449,0.00000012,-0.00000448,-0.00000179,0.00000012,- 0.00001509,0.00000732,-0.00000309,0.00001568,-0.00000594,-0.00000309\\ \@ The archive entry for this job was punched. THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 1 minutes 7.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 06:36:35 2020.