Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634885/Gau-180317.inp" -scrdir="/scratch/webmo-5066/634885/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 180318. 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 10-Jan-2024 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-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; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ CH3O2N CH3O2N syn-Criegee intermediate (8) ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 Variables: B1 1.31676 B2 1.0071 B3 1.03963 B4 1.28192 B5 1.42778 B6 1.08501 A1 124.20956 A2 108.15381 A3 118.50682 A4 111.78504 A5 124.17311 D1 180. D2 180. D3 0. D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3168 estimate D2E/DX2 ! ! R2 R(1,5) 1.2819 estimate D2E/DX2 ! ! R3 R(1,7) 1.085 estimate D2E/DX2 ! ! R4 R(2,3) 1.0071 estimate D2E/DX2 ! ! R5 R(2,4) 1.0396 estimate D2E/DX2 ! ! R6 R(5,6) 1.4278 estimate D2E/DX2 ! ! A1 A(2,1,5) 118.5068 estimate D2E/DX2 ! ! A2 A(2,1,7) 124.1731 estimate D2E/DX2 ! ! A3 A(5,1,7) 117.3201 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.2096 estimate D2E/DX2 ! ! A5 A(1,2,4) 108.1538 estimate D2E/DX2 ! ! A6 A(3,2,4) 127.6366 estimate D2E/DX2 ! ! A7 A(1,5,6) 111.785 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,5,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.316763 3 1 0 0.832856 0.000000 1.882975 4 1 0 -0.987877 0.000000 1.640679 5 8 0 -1.126498 0.000000 -0.611812 6 8 0 -2.224899 0.000000 0.300363 7 1 0 0.897675 0.000000 -0.609443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.316763 0.000000 3 H 2.058943 1.007097 0.000000 4 H 1.915131 1.039626 1.836784 0.000000 5 O 1.281917 2.233472 3.172228 2.256752 0.000000 6 O 2.245082 2.446068 3.443041 1.823916 1.427778 7 H 1.085007 2.125110 2.493261 2.935703 2.024174 6 7 6 O 0.000000 7 H 3.252417 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.868557 0.000000 2 7 0 1.235025 0.411853 0.000000 3 1 0 2.054956 0.996626 0.000000 4 1 0 1.196200 -0.627048 0.000000 5 8 0 -0.964546 0.024187 0.000000 6 8 0 -0.489963 -1.322409 0.000000 7 1 0 -0.260264 1.921887 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5426525 8.0356907 5.6061817 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.0557185805 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.91D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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=48703991. 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. EnCoef did 3 forward-backward iterations SCF Done: E(RB3LYP) = -245.068615347 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0035 ********************************************************************** 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') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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 -- -19.23557 -19.09970 -14.38240 -10.31785 -1.16198 Alpha occ. eigenvalues -- -0.96935 -0.86483 -0.65724 -0.61907 -0.55148 Alpha occ. eigenvalues -- -0.48691 -0.48400 -0.40929 -0.35431 -0.24379 Alpha occ. eigenvalues -- -0.22938 Alpha virt. eigenvalues -- -0.04643 -0.02063 0.01106 0.03746 0.04588 Alpha virt. eigenvalues -- 0.05010 0.08194 0.09295 0.13183 0.14565 Alpha virt. eigenvalues -- 0.15472 0.18648 0.19119 0.20716 0.22771 Alpha virt. eigenvalues -- 0.23758 0.24758 0.26113 0.28661 0.30617 Alpha virt. eigenvalues -- 0.33980 0.35757 0.40885 0.44882 0.47602 Alpha virt. eigenvalues -- 0.49563 0.57332 0.61457 0.62825 0.66203 Alpha virt. eigenvalues -- 0.70540 0.71685 0.76872 0.77063 0.86387 Alpha virt. eigenvalues -- 0.89632 0.94338 1.00345 1.04321 1.06462 Alpha virt. eigenvalues -- 1.07879 1.11143 1.12926 1.14233 1.17779 Alpha virt. eigenvalues -- 1.23781 1.26887 1.30905 1.44708 1.48037 Alpha virt. eigenvalues -- 1.50897 1.51471 1.56718 1.63571 1.66076 Alpha virt. eigenvalues -- 1.70436 1.71874 1.79584 1.83165 1.86526 Alpha virt. eigenvalues -- 1.93504 2.06945 2.12595 2.19766 2.27329 Alpha virt. eigenvalues -- 2.31963 2.40923 2.51558 2.59380 2.66087 Alpha virt. eigenvalues -- 2.72393 2.75104 2.75139 2.86234 3.17961 Alpha virt. eigenvalues -- 3.18931 3.24926 3.32932 3.36390 3.48740 Alpha virt. eigenvalues -- 3.62671 3.80488 3.90530 4.76546 4.78247 Alpha virt. eigenvalues -- 4.85502 4.86567 4.88164 4.91748 5.02276 Alpha virt. eigenvalues -- 5.07065 5.13305 5.30122 5.33045 5.61146 Alpha virt. eigenvalues -- 6.00229 6.75380 6.77699 6.87066 6.92365 Alpha virt. eigenvalues -- 6.96537 6.98830 7.04795 7.14830 7.24254 Alpha virt. eigenvalues -- 7.50668 23.98803 35.55185 49.86148 49.92599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.630372 0.457405 -0.028045 -0.012956 0.328323 -0.080009 2 N 0.457405 6.394605 0.348011 0.299601 -0.019358 -0.078129 3 H -0.028045 0.348011 0.433847 -0.008604 0.003737 0.009111 4 H -0.012956 0.299601 -0.008604 0.358974 -0.022262 0.085939 5 O 0.328323 -0.019358 0.003737 -0.022262 7.771079 0.080721 6 O -0.080009 -0.078129 0.009111 0.085939 0.080721 8.481465 7 H 0.427570 -0.050340 -0.002186 0.004668 -0.040560 0.003753 7 1 C 0.427570 2 N -0.050340 3 H -0.002186 4 H 0.004668 5 O -0.040560 6 O 0.003753 7 H 0.516879 Mulliken charges: 1 1 C 0.277341 2 N -0.351794 3 H 0.244129 4 H 0.294640 5 O -0.101682 6 O -0.502851 7 H 0.140217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.417558 2 N 0.186975 5 O -0.101682 6 O -0.502851 Electronic spatial extent (au): = 230.9865 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6211 Y= 4.9087 Z= 0.0000 Tot= 6.0998 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.2079 YY= -22.7708 ZZ= -24.9022 XY= -1.0620 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4191 YY= -0.1439 ZZ= -2.2752 XY= -1.0620 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.1910 YYY= 11.6900 ZZZ= 0.0000 XYY= 4.9922 XXY= 4.8712 XXZ= 0.0000 XZZ= -1.3740 YZZ= 0.3651 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.1078 YYYY= -122.5398 ZZZZ= -24.1932 XXXY= -10.9528 XXXZ= 0.0000 YYYX= -24.9246 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.0357 XXZZ= -27.3215 YYZZ= -28.1455 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.7761 N-N= 1.230557185805D+02 E-N=-8.225721390692D+02 KE= 2.442168635356D+02 Symmetry A' KE= 2.321882920750D+02 Symmetry A" KE= 1.202857146064D+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 6 -0.004534466 -0.000000000 0.004645923 2 7 -0.001403646 -0.000000000 -0.006128858 3 1 -0.001587466 -0.000000000 -0.001907578 4 1 0.002218766 -0.000000000 0.001191160 5 8 0.006402418 -0.000000000 0.002031928 6 8 0.000719276 -0.000000000 -0.000355803 7 1 -0.001814882 -0.000000000 0.000523227 ------------------------------------------------------------------- Cartesian Forces: Max 0.006402418 RMS 0.002614165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007058217 RMS 0.002630339 Search for a local minimum. Step number 1 out of a maximum of 50 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 0.62745 R2 0.00000 0.72476 R3 0.00000 0.00000 0.35396 R4 0.00000 0.00000 0.00000 0.46462 R5 0.00000 0.00000 0.00000 0.00000 0.41349 R6 0.00000 0.00000 0.00000 0.00000 0.00000 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 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.41310 A1 0.00000 0.25000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 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 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.02793 D2 0.00000 0.00000 0.00000 0.00000 0.02793 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 0.00000 0.00000 0.00000 0.03254 ITU= 0 Eigenvalues --- 0.02793 0.02793 0.02932 0.03254 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.25000 0.35396 Eigenvalues --- 0.41310 0.41349 0.46462 0.62745 0.72476 RFO step: Lambda=-2.97243566D-04 EMin= 2.79284077D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01275427 RMS(Int)= 0.00009676 Iteration 2 RMS(Cart)= 0.00010183 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.54D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48832 -0.00685 0.00000 -0.01090 -0.01090 2.47742 R2 2.42247 -0.00706 0.00000 -0.00973 -0.00973 2.41274 R3 2.05037 -0.00180 0.00000 -0.00507 -0.00507 2.04530 R4 1.90314 -0.00239 0.00000 -0.00513 -0.00513 1.89801 R5 1.96461 -0.00174 0.00000 -0.00420 -0.00420 1.96041 R6 2.69811 -0.00078 0.00000 -0.00189 -0.00189 2.69622 A1 2.06833 0.00238 0.00000 0.01079 0.01079 2.07912 A2 2.16723 -0.00059 0.00000 -0.00164 -0.00164 2.16559 A3 2.04762 -0.00179 0.00000 -0.00914 -0.00914 2.03848 A4 2.16787 -0.00206 0.00000 -0.01287 -0.01287 2.15500 A5 1.88764 0.00282 0.00000 0.01761 0.01761 1.90525 A6 2.22768 -0.00076 0.00000 -0.00474 -0.00474 2.22294 A7 1.95102 -0.00050 0.00000 -0.00200 -0.00200 1.94902 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007058 0.000002 NO RMS Force 0.002630 0.000001 NO Maximum Displacement 0.032356 0.000006 NO RMS Displacement 0.012732 0.000004 NO Predicted change in Energy=-1.487693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004408 0.000000 0.005261 2 7 0 -0.003044 0.000000 1.316253 3 1 0 0.835341 0.000000 1.869331 4 1 0 -0.982612 0.000000 1.657800 5 8 0 -1.120387 0.000000 -0.614997 6 8 0 -2.225046 0.000000 0.288013 7 1 0 0.891414 0.000000 -0.602137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.310993 0.000000 3 H 2.044489 1.004382 0.000000 4 H 1.920357 1.037404 1.830218 0.000000 5 O 1.276765 2.231184 3.161765 2.276969 0.000000 6 O 2.238566 2.448381 3.444783 1.849313 1.426778 7 H 1.082326 2.116666 2.472104 2.935863 2.011842 6 7 6 O 0.000000 7 H 3.241093 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.861649 0.000000 2 7 0 1.233159 0.416653 0.000000 3 1 0 2.038602 1.016692 0.000000 4 1 0 1.220851 -0.620678 0.000000 5 8 0 -0.963107 0.023464 0.000000 6 8 0 -0.490067 -1.322616 0.000000 7 1 0 -0.266173 1.910735 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6772524 8.0365031 5.6188205 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2753074555 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.87D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001453 Ang= -0.17 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') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. 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) = -245.068798427 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0033 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 6 -0.002141660 -0.000000000 -0.000641513 2 7 -0.002368892 -0.000000000 -0.000604032 3 1 0.000119035 -0.000000000 0.000300238 4 1 0.002380120 -0.000000000 0.000252077 5 8 0.002175169 -0.000000000 0.000698866 6 8 -0.000565351 -0.000000000 -0.000024445 7 1 0.000401578 -0.000000000 0.000018810 ------------------------------------------------------------------- Cartesian Forces: Max 0.002380120 RMS 0.001035310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002164395 RMS 0.000842248 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-04 DEPred=-1.49D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 1.6818D-01 9.4466D-02 Trust test= 1.23D+00 RLast= 3.15D-02 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.67134 R2 -0.00464 0.68088 R3 0.02148 0.00660 0.36270 R4 0.02369 0.00496 0.01010 0.47615 R5 -0.05267 -0.05118 -0.01444 -0.01888 0.40414 R6 0.01771 0.00943 0.00641 0.00766 -0.00681 A1 0.02580 0.03560 0.00497 0.00748 0.01805 A2 -0.01304 -0.01172 -0.00376 -0.00483 -0.00110 A3 0.00960 -0.00082 0.00466 0.00515 -0.01128 A4 0.00090 -0.01104 0.00263 0.00233 -0.01508 A5 0.01732 0.02964 0.00219 0.00405 0.01946 A6 -0.01822 -0.01860 -0.00481 -0.00638 -0.00438 A7 0.03347 0.02337 0.01100 0.01354 -0.00576 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 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.41737 A1 0.00065 0.23206 A2 -0.00193 0.00364 0.16001 A3 0.00382 0.00548 -0.00280 0.16210 A4 0.00315 0.00998 -0.00350 0.00024 0.15732 A5 -0.00103 -0.01700 0.00414 0.00365 0.00812 A6 -0.00212 0.00702 -0.00064 -0.00390 -0.00544 A7 0.00665 -0.00357 -0.00200 0.00720 0.00732 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 D5 0.00000 -0.00000 -0.00000 0.00000 0.00000 D6 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.14451 A6 0.00737 0.15807 A7 -0.00588 -0.00145 0.25921 D1 0.00000 0.00000 -0.00000 0.02793 D2 0.00000 0.00000 -0.00000 0.00000 0.02793 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D6 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 -0.00000 0.02793 D5 0.00000 -0.00000 0.03254 D6 -0.00000 0.00000 -0.00000 0.03254 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02793 0.02793 0.02932 0.03254 0.11962 Eigenvalues --- 0.16000 0.16478 0.20451 0.25603 0.35883 Eigenvalues --- 0.39267 0.41575 0.47600 0.68282 0.70590 RFO step: Lambda=-4.82810614D-05 EMin= 2.79284077D-02 Quartic linear search produced a step of 0.29455. Iteration 1 RMS(Cart)= 0.01136707 RMS(Int)= 0.00006919 Iteration 2 RMS(Cart)= 0.00006439 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.69D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47742 -0.00005 -0.00321 0.00134 -0.00187 2.47555 R2 2.41274 -0.00173 -0.00287 -0.00181 -0.00467 2.40806 R3 2.04530 0.00032 -0.00149 0.00186 0.00036 2.04566 R4 1.89801 0.00026 -0.00151 0.00142 -0.00009 1.89792 R5 1.96041 -0.00216 -0.00124 -0.00621 -0.00745 1.95296 R6 2.69622 0.00042 -0.00056 0.00158 0.00102 2.69724 A1 2.07912 0.00115 0.00318 0.00531 0.00849 2.08761 A2 2.16559 -0.00082 -0.00048 -0.00516 -0.00565 2.15994 A3 2.03848 -0.00033 -0.00269 -0.00015 -0.00284 2.03564 A4 2.15500 -0.00043 -0.00379 -0.00174 -0.00553 2.14946 A5 1.90525 0.00122 0.00519 0.00744 0.01263 1.91787 A6 2.22294 -0.00078 -0.00140 -0.00570 -0.00709 2.21585 A7 1.94902 0.00102 -0.00059 0.00553 0.00494 1.95396 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002164 0.000002 NO RMS Force 0.000842 0.000001 NO Maximum Displacement 0.028236 0.000006 NO RMS Displacement 0.011353 0.000004 NO Predicted change in Energy=-3.450389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008403 0.000000 0.007485 2 7 0 -0.003370 0.000000 1.317479 3 1 0 0.839556 0.000000 1.863525 4 1 0 -0.973850 0.000000 1.672743 5 8 0 -1.118682 0.000000 -0.617897 6 8 0 -2.233296 0.000000 0.273659 7 1 0 0.889302 0.000000 -0.597469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.310004 0.000000 3 H 2.040568 1.004335 0.000000 4 H 1.924882 1.033462 1.823413 0.000000 5 O 1.274292 2.233742 3.161036 2.295213 0.000000 6 O 2.240758 2.462139 3.459782 1.882456 1.427318 7 H 1.082518 2.112792 2.461496 2.936868 2.008088 6 7 6 O 0.000000 7 H 3.241833 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.858049 0.000000 2 7 0 1.235746 0.423258 0.000000 3 1 0 2.032959 1.034110 0.000000 4 1 0 1.244797 -0.610164 0.000000 5 8 0 -0.961653 0.021961 -0.000000 6 8 0 -0.495758 -1.327178 -0.000000 7 1 0 -0.268685 1.906693 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7782816 7.9709142 5.5956849 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1848619800 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.89D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000923 Ang= -0.11 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. 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) = -245.068839039 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0033 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 6 -0.000903532 -0.000000000 -0.002475667 2 7 -0.001889753 0.000000000 0.000902144 3 1 -0.000018040 0.000000000 0.000601805 4 1 0.001373015 -0.000000000 0.000454728 5 8 0.000550646 -0.000000000 0.000069224 6 8 0.000418790 -0.000000000 0.000365224 7 1 0.000468875 -0.000000000 0.000082541 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475667 RMS 0.000834614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001956632 RMS 0.000759154 Search for a local minimum. Step number 3 out of a maximum of 50 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 3 DE= -4.06D-05 DEPred=-3.45D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 1.6818D-01 6.4260D-02 Trust test= 1.18D+00 RLast= 2.14D-02 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.81529 R2 0.02355 0.63321 R3 0.04058 0.01345 0.36503 R4 0.04581 0.00974 0.01299 0.47952 R5 -0.04445 -0.09539 -0.01060 -0.01717 0.36495 R6 0.00459 0.00978 0.00447 0.00558 -0.00495 A1 -0.04961 0.04015 -0.00622 -0.00433 0.03054 A2 0.01336 -0.01717 0.00039 -0.00065 -0.00883 A3 0.06538 0.00983 0.01209 0.01374 -0.00837 A4 0.02768 -0.01649 0.00681 0.00654 -0.02278 A5 0.01405 0.06139 -0.00016 0.00327 0.04722 A6 -0.04173 -0.04490 -0.00666 -0.00980 -0.02444 A7 -0.07266 0.00137 -0.00310 -0.00287 -0.01260 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 D5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.41837 A1 0.00639 0.26442 A2 -0.00370 -0.00625 0.16268 A3 -0.00122 -0.02361 0.00736 0.18370 A4 0.00131 -0.00015 -0.00073 0.01056 0.16015 A5 -0.00253 -0.02709 0.01003 0.00256 0.01403 A6 0.00122 0.02724 -0.00930 -0.01312 -0.01417 A7 0.01626 0.05224 -0.02157 -0.03386 -0.01264 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 D5 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.12485 A6 0.02112 0.15305 A7 -0.00279 0.01543 0.33703 D1 0.00000 0.00000 -0.00000 0.02793 D2 -0.00000 -0.00000 -0.00000 -0.00000 0.02793 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 -0.00000 -0.00000 -0.00000 0.03254 ITU= 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02932 0.03254 0.06206 Eigenvalues --- 0.16018 0.16798 0.22358 0.34781 0.35830 Eigenvalues --- 0.36479 0.42226 0.47504 0.66674 0.86491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.66753984D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.89515 -0.89515 Iteration 1 RMS(Cart)= 0.00712824 RMS(Int)= 0.00005528 Iteration 2 RMS(Cart)= 0.00005574 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47555 0.00196 -0.00167 0.00281 0.00114 2.47669 R2 2.40806 -0.00106 -0.00418 -0.00150 -0.00569 2.40238 R3 2.04566 0.00034 0.00033 0.00032 0.00064 2.04631 R4 1.89792 0.00031 -0.00008 0.00011 0.00003 1.89795 R5 1.95296 -0.00113 -0.00667 -0.00131 -0.00798 1.94498 R6 2.69724 -0.00010 0.00091 -0.00089 0.00002 2.69726 A1 2.08761 -0.00060 0.00760 -0.00462 0.00298 2.09059 A2 2.15994 -0.00004 -0.00506 0.00080 -0.00426 2.15568 A3 2.03564 0.00064 -0.00254 0.00382 0.00127 2.03691 A4 2.14946 0.00007 -0.00495 0.00058 -0.00437 2.14509 A5 1.91787 0.00084 0.01130 0.00442 0.01572 1.93360 A6 2.21585 -0.00091 -0.00635 -0.00500 -0.01135 2.20450 A7 1.95396 -0.00147 0.00442 -0.00894 -0.00452 1.94944 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001957 0.000002 NO RMS Force 0.000759 0.000001 NO Maximum Displacement 0.022622 0.000006 NO RMS Displacement 0.007107 0.000004 NO Predicted change in Energy=-2.334792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011638 -0.000000 0.005792 2 7 0 -0.007478 -0.000000 1.316392 3 1 0 0.837478 -0.000000 1.859321 4 1 0 -0.968557 0.000000 1.684714 5 8 0 -1.117011 -0.000000 -0.622151 6 8 0 -2.230856 0.000000 0.270381 7 1 0 0.889319 -0.000000 -0.594924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.310606 0.000000 3 H 2.038766 1.004352 0.000000 4 H 1.932478 1.029240 1.814456 0.000000 5 O 1.271283 2.233609 3.158754 2.311636 0.000000 6 O 2.234935 2.457143 3.455345 1.895715 1.427328 7 H 1.082859 2.111249 2.454792 2.940825 2.006514 6 7 6 O 0.000000 7 H 3.237939 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.855215 -0.000000 2 7 0 1.235737 0.418588 -0.000000 3 1 0 2.031098 1.031877 -0.000000 4 1 0 1.259570 -0.610376 0.000000 5 8 0 -0.962964 0.025239 0.000000 6 8 0 -0.496775 -1.323811 0.000000 7 1 0 -0.262913 1.905672 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7469116 7.9994008 5.6069060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.2674646965 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.88D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000930 Ang= 0.11 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. 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) = -245.068848970 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0032 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 6 0.001257058 -0.000000000 -0.001440716 2 7 0.001000527 -0.000000000 0.001417177 3 1 0.000231956 -0.000000000 0.000488577 4 1 -0.000326552 0.000000000 -0.000043241 5 8 -0.001592263 0.000000000 -0.000265764 6 8 -0.000932741 0.000000000 -0.000356976 7 1 0.000362015 -0.000000000 0.000200944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001592263 RMS 0.000718501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002503073 RMS 0.000947545 Search for a local minimum. Step number 4 out of a maximum of 50 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 3 4 DE= -9.93D-06 DEPred=-2.33D-05 R= 4.25D-01 Trust test= 4.25D-01 RLast= 2.33D-02 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.75220 R2 0.08713 0.79527 R3 0.01935 0.01400 0.36029 R4 0.02889 0.02588 0.00799 0.47569 R5 0.00472 -0.05031 -0.00501 -0.00627 0.36496 R6 0.01215 0.03752 0.00482 0.00838 0.00454 A1 -0.01013 0.08085 0.00158 0.00729 0.03837 A2 -0.00644 -0.06143 -0.00243 -0.00718 -0.02539 A3 0.03052 -0.00699 0.00383 0.00363 -0.00581 A4 0.02630 0.00819 0.00388 0.00586 -0.01287 A5 -0.01316 0.02245 -0.00234 -0.00327 0.04406 A6 -0.01314 -0.03063 -0.00153 -0.00259 -0.03118 A7 0.02397 0.15662 0.01011 0.02499 0.02582 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 D5 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.42272 A1 0.01192 0.25950 A2 -0.00895 -0.00740 0.16489 A3 -0.00381 -0.01484 0.00542 0.17302 A4 0.00555 0.01060 -0.00946 0.00346 0.16223 A5 -0.01126 -0.03906 0.02601 0.00614 0.00756 A6 0.00571 0.02846 -0.01656 -0.00960 -0.00979 A7 0.04041 0.06602 -0.04651 -0.02892 0.01833 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 D5 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.12945 A6 0.02300 0.14679 A7 -0.04497 0.02665 0.44386 D1 0.00000 0.00000 -0.00000 0.02793 D2 0.00000 -0.00000 -0.00000 0.00000 0.02793 D3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 -0.00000 0.00000 -0.00000 0.03254 ITU= 0 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02933 0.03254 0.05546 Eigenvalues --- 0.16022 0.16905 0.22203 0.35085 0.36189 Eigenvalues --- 0.40285 0.45172 0.47834 0.71405 0.93648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.15887728D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74655 0.40988 -0.15644 Iteration 1 RMS(Cart)= 0.00241375 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.85D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47669 0.00187 -0.00058 0.00249 0.00191 2.47860 R2 2.40238 0.00250 0.00071 0.00142 0.00213 2.40451 R3 2.04631 0.00019 -0.00011 0.00034 0.00024 2.04654 R4 1.89795 0.00046 -0.00002 0.00052 0.00050 1.89845 R5 1.94498 0.00029 0.00086 0.00024 0.00110 1.94608 R6 2.69726 0.00050 0.00015 0.00027 0.00042 2.69768 A1 2.09059 0.00067 0.00057 -0.00035 0.00022 2.09081 A2 2.15568 -0.00071 0.00020 -0.00145 -0.00125 2.15443 A3 2.03691 0.00004 -0.00077 0.00180 0.00103 2.03794 A4 2.14509 0.00046 0.00024 0.00187 0.00211 2.14721 A5 1.93360 -0.00038 -0.00201 -0.00025 -0.00226 1.93133 A6 2.20450 -0.00008 0.00177 -0.00162 0.00015 2.20465 A7 1.94944 0.00232 0.00192 0.00149 0.00341 1.95284 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D4 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002503 0.000002 NO RMS Force 0.000948 0.000001 NO Maximum Displacement 0.006913 0.000006 NO RMS Displacement 0.002413 0.000004 NO Predicted change in Energy=-1.070312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011351 -0.000000 0.005580 2 7 0 -0.005662 -0.000000 1.317186 3 1 0 0.839003 -0.000000 1.861061 4 1 0 -0.967686 0.000000 1.684660 5 8 0 -1.118296 -0.000000 -0.621879 6 8 0 -2.234515 0.000000 0.268042 7 1 0 0.889764 -0.000000 -0.595126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.311618 0.000000 3 H 2.041056 1.004618 0.000000 4 H 1.932326 1.029819 1.815280 0.000000 5 O 1.272412 2.235605 3.161647 2.311452 0.000000 6 O 2.238603 2.463431 3.461823 1.900438 1.427552 7 H 1.082985 2.111569 2.456711 2.940670 2.008238 6 7 6 O 0.000000 7 H 3.241323 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.856099 0.000000 2 7 0 1.237426 0.421221 0.000000 3 1 0 2.033259 1.034335 0.000000 4 1 0 1.260682 -0.608335 0.000000 5 8 0 -0.962602 0.023975 -0.000000 6 8 0 -0.498963 -1.326189 -0.000000 7 1 0 -0.263401 1.906563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7625582 7.9652432 5.5914939 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1540701998 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.90D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000202 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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=48703991. 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) = -245.068861114 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0033 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 6 0.000252564 -0.000000000 -0.000828693 2 7 -0.000012326 0.000000000 0.000460429 3 1 0.000008777 0.000000000 0.000246126 4 1 0.000090520 -0.000000000 0.000055947 5 8 -0.000464858 0.000000000 0.000048874 6 8 -0.000015573 -0.000000000 -0.000075442 7 1 0.000140896 -0.000000000 0.000092759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828693 RMS 0.000247609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762835 RMS 0.000226582 Search for a local minimum. Step number 5 out of a maximum of 50 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 3 4 5 DE= -1.21D-05 DEPred=-1.07D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-03 DXNew= 1.6818D-01 1.7436D-02 Trust test= 1.13D+00 RLast= 5.81D-03 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.62385 R2 0.00426 0.75400 R3 0.00645 0.00512 0.36067 R4 0.00343 0.00957 0.00689 0.47195 R5 0.01889 -0.04250 -0.00444 -0.00461 0.36526 R6 0.00306 0.04313 0.00453 0.00796 0.00481 A1 -0.01417 0.09801 -0.00015 0.00669 0.03746 A2 0.02442 -0.05715 0.00234 -0.00097 -0.02764 A3 0.00776 -0.03534 0.00221 -0.00144 -0.00284 A4 -0.00131 -0.01391 0.00111 0.00004 -0.01017 A5 -0.01452 0.02533 -0.00356 -0.00405 0.04458 A6 0.01583 -0.01142 0.00245 0.00401 -0.03441 A7 -0.03858 0.14923 0.00127 0.01280 0.02852 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 D5 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.43047 A1 0.02629 0.28754 A2 -0.01612 -0.02764 0.17276 A3 -0.01351 -0.03281 0.02203 0.17740 A4 0.00146 0.00522 -0.00060 0.00028 0.15656 A5 -0.01076 -0.03513 0.02383 0.00486 0.00758 A6 0.00931 0.02992 -0.02323 -0.00514 -0.00414 A7 0.06121 0.11337 -0.07007 -0.07077 -0.00304 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 D5 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.12959 A6 0.02284 0.14130 A7 -0.03752 0.04055 0.50074 D1 0.00000 -0.00000 -0.00000 0.02793 D2 0.00000 -0.00000 -0.00000 -0.00000 0.02793 D3 -0.00000 0.00000 0.00000 0.00000 -0.00000 D4 0.00000 0.00000 -0.00000 0.00000 -0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 -0.00000 0.00000 -0.00000 0.03254 ITU= 1 0 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02933 0.03254 0.06180 Eigenvalues --- 0.15451 0.16033 0.22016 0.35678 0.36427 Eigenvalues --- 0.40575 0.47083 0.50806 0.63232 0.89032 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.47947212D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66582 -0.42639 -0.37491 0.13547 Iteration 1 RMS(Cart)= 0.00084275 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.72D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47860 0.00076 0.00180 -0.00041 0.00139 2.47999 R2 2.40451 0.00043 0.00069 -0.00022 0.00047 2.40498 R3 2.04654 0.00007 0.00026 -0.00015 0.00012 2.04666 R4 1.89845 0.00014 0.00035 -0.00008 0.00028 1.89873 R5 1.94608 -0.00006 -0.00017 -0.00026 -0.00043 1.94565 R6 2.69768 -0.00003 0.00015 -0.00039 -0.00024 2.69744 A1 2.09081 -0.00011 -0.00029 -0.00029 -0.00058 2.09024 A2 2.15443 -0.00010 -0.00109 0.00006 -0.00103 2.15340 A3 2.03794 0.00022 0.00138 0.00023 0.00161 2.03955 A4 2.14721 0.00020 0.00111 0.00032 0.00143 2.14863 A5 1.93133 -0.00002 0.00055 -0.00010 0.00045 1.93178 A6 2.20465 -0.00018 -0.00166 -0.00022 -0.00188 2.20277 A7 1.95284 0.00019 0.00052 0.00023 0.00075 1.95359 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000763 0.000002 NO RMS Force 0.000227 0.000001 NO Maximum Displacement 0.001910 0.000006 NO RMS Displacement 0.000843 0.000004 NO Predicted change in Energy=-1.227711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011340 -0.000000 0.004726 2 7 0 -0.005401 -0.000000 1.317069 3 1 0 0.838710 -0.000000 1.862071 4 1 0 -0.966979 0.000000 1.685073 5 8 0 -1.118980 -0.000000 -0.622008 6 8 0 -2.235087 0.000000 0.267848 7 1 0 0.890333 -0.000000 -0.595254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.312356 0.000000 3 H 2.042625 1.004765 0.000000 4 H 1.933084 1.029592 1.814344 0.000000 5 O 1.272660 2.236085 3.162784 2.312083 0.000000 6 O 2.239260 2.464216 3.462626 1.901742 1.427424 7 H 1.083047 2.111710 2.457868 2.941004 2.009491 6 7 6 O 0.000000 7 H 3.242406 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.856532 -0.000000 2 7 0 1.237943 0.420901 0.000000 3 1 0 2.035019 1.032638 0.000000 4 1 0 1.261232 -0.608428 0.000000 5 8 0 -0.962651 0.024086 -0.000000 6 8 0 -0.499843 -1.326228 0.000000 7 1 0 -0.261902 1.907435 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7569852 7.9602483 5.5885375 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1263895359 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.91D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000221 Ang= 0.03 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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=48703991. 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) = -245.068862478 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0033 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 6 -0.000000348 0.000000000 -0.000000545 2 7 0.000026129 -0.000000000 -0.000022445 3 1 -0.000021691 0.000000000 0.000019509 4 1 0.000001332 0.000000000 0.000022756 5 8 -0.000076520 0.000000000 0.000042756 6 8 0.000080735 -0.000000000 -0.000057750 7 1 -0.000009637 0.000000000 -0.000004280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080735 RMS 0.000031019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099062 RMS 0.000025565 Search for a local minimum. Step number 6 out of a maximum of 50 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 3 4 5 6 DE= -1.36D-06 DEPred=-1.23D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-03 DXNew= 1.6818D-01 1.0738D-02 Trust test= 1.11D+00 RLast= 3.58D-03 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.61727 R2 0.00441 0.75245 R3 0.01227 0.00791 0.36284 R4 0.00865 0.01242 0.00957 0.47509 R5 0.01297 -0.04638 -0.00721 -0.00768 0.36769 R6 0.04378 0.06431 0.00908 0.01640 -0.00263 A1 -0.00038 0.10091 0.00023 0.00784 0.03615 A2 0.02147 -0.05663 0.00150 -0.00188 -0.02488 A3 0.00709 -0.03091 0.00426 0.00076 -0.00232 A4 -0.01340 -0.01903 0.00145 -0.00068 -0.00933 A5 -0.01471 0.02528 -0.00377 -0.00448 0.04465 A6 0.02811 -0.00625 0.00231 0.00517 -0.03532 A7 -0.02386 0.15180 0.00405 0.01645 0.02407 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 D5 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 0.00000 -0.00000 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.43721 A1 0.02499 0.28303 A2 -0.02488 -0.03012 0.17569 A3 -0.00349 -0.03010 0.02213 0.17774 A4 0.00910 0.00766 0.00180 -0.00159 0.15216 A5 -0.00916 -0.03311 0.02168 0.00231 0.00633 A6 0.00005 0.02545 -0.02349 -0.00073 0.00151 A7 0.07658 0.11069 -0.07343 -0.06572 -0.00446 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 D5 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D6 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.13085 A6 0.02282 0.13567 A7 -0.03556 0.04003 0.50107 D1 0.00000 -0.00000 -0.00000 0.02793 D2 0.00000 -0.00000 -0.00000 -0.00000 0.02793 D3 -0.00000 0.00000 0.00000 0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 -0.00000 0.00000 -0.00000 0.03254 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02933 0.03254 0.06470 Eigenvalues --- 0.14308 0.16195 0.21905 0.35622 0.36477 Eigenvalues --- 0.40185 0.47315 0.50591 0.63176 0.89958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.74890411D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.02422 0.00632 -0.01511 -0.01543 0.00000 Iteration 1 RMS(Cart)= 0.00016165 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.76D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47999 0.00002 0.00011 -0.00003 0.00008 2.48007 R2 2.40498 0.00000 -0.00001 0.00000 -0.00001 2.40497 R3 2.04666 -0.00001 0.00002 -0.00003 -0.00001 2.04666 R4 1.89873 -0.00001 0.00002 -0.00003 -0.00000 1.89873 R5 1.94565 0.00001 -0.00010 0.00005 -0.00005 1.94559 R6 2.69744 -0.00010 0.00001 -0.00024 -0.00023 2.69721 A1 2.09024 0.00001 0.00004 0.00006 0.00009 2.09033 A2 2.15340 0.00000 -0.00013 0.00008 -0.00005 2.15335 A3 2.03955 -0.00001 0.00009 -0.00013 -0.00004 2.03951 A4 2.14863 0.00002 0.00003 0.00011 0.00014 2.14878 A5 1.93178 0.00001 0.00018 -0.00000 0.00018 1.93196 A6 2.20277 -0.00003 -0.00022 -0.00011 -0.00032 2.20244 A7 1.95359 -0.00001 0.00005 -0.00003 0.00002 1.95362 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000099 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000162 0.000004 NO Predicted change in Energy=-2.093150D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011398 -0.000000 0.004697 2 7 0 -0.005374 -0.000000 1.317080 3 1 0 0.838693 -0.000000 1.862146 4 1 0 -0.966835 0.000000 1.685312 5 8 0 -1.119017 -0.000000 -0.622069 6 8 0 -2.235076 0.000000 0.267650 7 1 0 0.890265 -0.000000 -0.595292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.312397 0.000000 3 H 2.042736 1.004762 0.000000 4 H 1.933216 1.029564 1.814167 0.000000 5 O 1.272656 2.236179 3.162902 2.312393 0.000000 6 O 2.239171 2.464320 3.462727 1.902157 1.427301 7 H 1.083044 2.111714 2.457979 2.941084 2.009460 6 7 6 O 0.000000 7 H 3.242287 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.856476 0.000000 2 7 0 1.238016 0.420929 -0.000000 3 1 0 2.035128 1.032614 -0.000000 4 1 0 1.261572 -0.608366 -0.000000 5 8 0 -0.962662 0.024048 0.000000 6 8 0 -0.499949 -1.326169 -0.000000 7 1 0 -0.261927 1.907369 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7585871 7.9596964 5.5884076 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1265361984 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.91D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000008 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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=48703991. 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) = -245.068862504 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0033 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 6 0.000020241 -0.000000000 0.000016710 2 7 -0.000004393 -0.000000000 -0.000029162 3 1 -0.000008663 0.000000000 0.000001717 4 1 0.000002113 0.000000000 0.000005937 5 8 -0.000038991 0.000000000 0.000040548 6 8 0.000036686 -0.000000000 -0.000032699 7 1 -0.000006993 0.000000000 -0.000003051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040548 RMS 0.000018663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049003 RMS 0.000013386 Search for a local minimum. Step number 7 out of a maximum of 50 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 3 4 5 6 7 DE= -2.60D-08 DEPred=-2.09D-08 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.84D-04 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.67826 R2 0.01310 0.75231 R3 0.01247 0.00707 0.36217 R4 0.01131 0.01218 0.00873 0.47412 R5 0.02141 -0.04370 -0.00657 -0.00673 0.36845 R6 0.02724 0.06600 -0.00104 0.00231 0.00129 A1 0.02345 0.10315 -0.00169 0.00701 0.04141 A2 0.00309 -0.06013 0.00319 -0.00050 -0.02838 A3 -0.00418 -0.03222 0.00409 -0.00001 -0.00408 A4 0.00397 -0.01667 0.00377 0.00290 -0.00888 A5 -0.01266 0.02458 -0.00349 -0.00374 0.04529 A6 0.00869 -0.00791 -0.00028 0.00084 -0.03641 A7 -0.05319 0.14406 0.00069 0.01234 0.02381 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 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.30226 A1 0.01102 0.29125 A2 0.00227 -0.03696 0.17820 A3 -0.00463 -0.03475 0.02651 0.18002 A4 0.02847 0.01670 -0.00742 -0.00432 0.15285 A5 0.00435 -0.03230 0.01886 0.00266 0.00464 A6 -0.03282 0.01560 -0.01144 0.00165 0.00251 A7 0.07974 0.09560 -0.06469 -0.05972 -0.01005 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 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.12941 A6 0.02594 0.13155 A7 -0.03781 0.04787 0.50550 D1 0.00000 -0.00000 -0.00000 0.02793 D2 0.00000 0.00000 -0.00000 -0.00000 0.02793 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 -0.00000 0.00000 -0.00000 0.03254 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02933 0.03254 0.06282 Eigenvalues --- 0.12565 0.15584 0.23459 0.30533 0.35808 Eigenvalues --- 0.37411 0.47381 0.49192 0.69237 0.88547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.27719318D-08. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79284077D-02 Quartic linear search produced a step of 0.42517. Iteration 1 RMS(Cart)= 0.00006216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.59D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48007 -0.00002 0.00003 -0.00005 -0.00001 2.48006 R2 2.40497 -0.00000 -0.00000 0.00001 0.00001 2.40498 R3 2.04666 -0.00000 -0.00000 -0.00001 -0.00001 2.04664 R4 1.89873 -0.00001 -0.00000 -0.00001 -0.00001 1.89871 R5 1.94559 0.00000 -0.00002 0.00001 -0.00001 1.94558 R6 2.69721 -0.00005 -0.00010 -0.00011 -0.00021 2.69700 A1 2.09033 -0.00001 0.00004 -0.00010 -0.00005 2.09028 A2 2.15335 0.00001 -0.00002 0.00009 0.00007 2.15342 A3 2.03951 -0.00000 -0.00002 0.00000 -0.00001 2.03949 A4 2.14878 0.00000 0.00006 0.00002 0.00008 2.14885 A5 1.93196 0.00000 0.00008 -0.00001 0.00007 1.93203 A6 2.20244 -0.00001 -0.00014 -0.00001 -0.00015 2.20230 A7 1.95362 0.00001 0.00001 0.00007 0.00008 1.95370 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000049 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-7.229854D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011384 -0.000000 0.004689 2 7 0 -0.005367 -0.000000 1.317066 3 1 0 0.838649 -0.000000 1.862199 4 1 0 -0.966798 0.000000 1.685357 5 8 0 -1.119038 -0.000000 -0.622024 6 8 0 -2.235041 0.000000 0.267589 7 1 0 0.890236 -0.000000 -0.595352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.312390 0.000000 3 H 2.042767 1.004755 0.000000 4 H 1.933251 1.029557 1.814087 0.000000 5 O 1.272662 2.236143 3.162895 2.312398 0.000000 6 O 2.239144 2.464314 3.462708 1.902237 1.427191 7 H 1.083037 2.111740 2.458092 2.941124 2.009451 6 7 6 O 0.000000 7 H 3.242225 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.856483 -0.000000 2 7 0 1.238009 0.420935 -0.000000 3 1 0 2.035165 1.032551 -0.000000 4 1 0 1.261634 -0.608351 -0.000000 5 8 0 -0.962622 0.024001 0.000000 6 8 0 -0.499986 -1.326125 0.000000 7 1 0 -0.261994 1.907353 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7601387 7.9597199 5.5885569 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1286917078 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.90D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000001 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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=48703991. 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) = -245.068862512 A.U. after 5 cycles NFock= 5 Conv=0.92D-08 -V/T= 2.0033 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 6 0.000008273 -0.000000000 0.000014117 2 7 -0.000004141 0.000000000 -0.000004197 3 1 0.000001315 -0.000000000 -0.000002919 4 1 0.000000761 -0.000000000 -0.000002969 5 8 -0.000010636 0.000000000 0.000003688 6 8 0.000007857 -0.000000000 -0.000006532 7 1 -0.000003430 0.000000000 -0.000001187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014117 RMS 0.000005194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010155 RMS 0.000003758 Search for a local minimum. Step number 8 out of a maximum of 50 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 3 4 5 6 7 8 DE= -8.17D-09 DEPred=-7.23D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.03D-04 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63180 R2 0.00508 0.75099 R3 0.00596 0.00647 0.36140 R4 0.00091 0.01200 0.00791 0.47379 R5 0.03112 -0.04323 -0.00796 -0.00881 0.37615 R6 -0.01144 0.07808 -0.00826 0.00010 -0.00867 A1 0.00624 0.10296 -0.00501 0.00372 0.04428 A2 0.02399 -0.05925 0.00518 0.00154 -0.02991 A3 -0.00436 -0.03144 0.00394 -0.00075 -0.00765 A4 0.00219 -0.02077 0.00366 0.00050 -0.00384 A5 -0.01483 0.02234 -0.00312 -0.00457 0.04483 A6 0.01264 -0.00156 -0.00053 0.00407 -0.04099 A7 -0.05324 0.14371 0.00343 0.01520 0.01282 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 D5 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.25834 A1 -0.00329 0.28563 A2 0.00641 -0.03193 0.17199 A3 -0.02119 -0.03836 0.02854 0.18128 A4 0.02044 0.01515 -0.00276 -0.00201 0.15599 A5 0.00403 -0.03416 0.02170 0.00669 0.00468 A6 -0.02447 0.01901 -0.01894 -0.00467 -0.00067 A7 0.09042 0.09400 -0.06479 -0.05203 -0.01327 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 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.13105 A6 0.02427 0.13641 A7 -0.03327 0.04654 0.52358 D1 0.00000 -0.00000 -0.00000 0.02793 D2 0.00000 0.00000 -0.00000 -0.00000 0.02793 D3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D5 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D6 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 -0.00000 0.00000 -0.00000 0.03254 ITU= 0 0 1 1 0 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02933 0.03254 0.06441 Eigenvalues --- 0.12535 0.15098 0.22436 0.27951 0.35906 Eigenvalues --- 0.38685 0.47483 0.49002 0.64542 0.89250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-9.51688738D-10. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79284077D-02 Quartic linear search produced a step of 0.14194. Iteration 1 RMS(Cart)= 0.00002220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.94D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48006 -0.00001 -0.00000 -0.00002 -0.00002 2.48004 R2 2.40498 0.00000 0.00000 0.00001 0.00001 2.40500 R3 2.04664 -0.00000 -0.00000 -0.00001 -0.00001 2.04664 R4 1.89871 -0.00000 -0.00000 0.00000 -0.00000 1.89871 R5 1.94558 -0.00000 -0.00000 0.00001 0.00001 1.94559 R6 2.69700 -0.00001 -0.00003 -0.00001 -0.00004 2.69696 A1 2.09028 -0.00000 -0.00001 -0.00001 -0.00001 2.09026 A2 2.15342 0.00000 0.00001 0.00003 0.00004 2.15345 A3 2.03949 -0.00000 -0.00000 -0.00002 -0.00003 2.03947 A4 2.14885 -0.00000 0.00001 -0.00002 -0.00000 2.14885 A5 1.93203 -0.00000 0.00001 -0.00004 -0.00003 1.93201 A6 2.20230 0.00000 -0.00002 0.00006 0.00003 2.20233 A7 1.95370 0.00000 0.00001 -0.00001 0.00000 1.95370 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.409549D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011375 -0.000000 0.004703 2 7 0 -0.005366 -0.000000 1.317069 3 1 0 0.838648 -0.000000 1.862203 4 1 0 -0.966814 0.000000 1.685327 5 8 0 -1.119039 -0.000000 -0.622008 6 8 0 -2.235019 0.000000 0.267597 7 1 0 0.890223 -0.000000 -0.595365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.312380 0.000000 3 H 2.042754 1.004754 0.000000 4 H 1.933226 1.029561 1.814106 0.000000 5 O 1.272669 2.236132 3.162885 2.312351 0.000000 6 O 2.239131 2.464294 3.462687 1.902184 1.427167 7 H 1.083033 2.111749 2.458109 2.941113 2.009439 6 7 6 O 0.000000 7 H 3.242197 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.856484 0.000000 2 7 0 1.237999 0.420941 0.000000 3 1 0 2.035151 1.032561 0.000000 4 1 0 1.261595 -0.608350 -0.000000 5 8 0 -0.962617 0.023984 -0.000000 6 8 0 -0.499972 -1.326114 -0.000000 7 1 0 -0.262034 1.907340 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7604878 7.9598155 5.5886350 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1294769785 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.90D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000004 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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=48703991. 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) = -245.068862513 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0033 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 6 0.000002510 -0.000000000 0.000000383 2 7 -0.000002839 0.000000000 0.000001696 3 1 0.000000755 -0.000000000 -0.000000957 4 1 0.000000976 -0.000000000 -0.000000742 5 8 -0.000001641 0.000000000 0.000000292 6 8 0.000000334 -0.000000000 -0.000000709 7 1 -0.000000094 0.000000000 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002839 RMS 0.000001064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001451 RMS 0.000000639 Search for a local minimum. Step number 9 out of a maximum of 50 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 3 4 5 6 7 8 9 DE= -5.78D-10 DEPred=-5.41D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.44D-05 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63455 R2 0.02122 0.75239 R3 0.00531 0.00816 0.36145 R4 0.00426 0.01476 0.00842 0.47539 R5 0.01473 -0.04458 -0.01125 -0.01285 0.38094 R6 -0.00787 0.08791 -0.00861 0.00020 -0.01752 A1 0.00548 0.10619 -0.00704 0.00315 0.04495 A2 0.01750 -0.06787 0.00565 -0.00006 -0.02488 A3 -0.00837 -0.03218 0.00482 -0.00056 -0.01072 A4 -0.01342 -0.01653 0.00090 -0.00045 -0.00625 A5 -0.00965 0.02317 -0.00240 -0.00383 0.04351 A6 0.02308 -0.00664 0.00150 0.00428 -0.03726 A7 -0.03750 0.14446 0.00519 0.01736 0.01254 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 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.25239 A1 -0.00786 0.28838 A2 0.01170 -0.03530 0.17491 A3 -0.01653 -0.04410 0.03161 0.18473 A4 0.00720 0.01484 0.00052 -0.00723 0.15225 A5 0.00898 -0.03502 0.01989 0.00773 0.00346 A6 -0.01618 0.02018 -0.02040 -0.00049 0.00429 A7 0.09374 0.09226 -0.06797 -0.05043 -0.01039 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 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.13206 A6 0.02447 0.13124 A7 -0.03296 0.04335 0.51556 D1 0.00000 -0.00000 -0.00000 0.02793 D2 0.00000 0.00000 -0.00000 -0.00000 0.02793 D3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 -0.00000 0.00000 -0.00000 0.03254 ITU= 0 0 0 1 1 0 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02933 0.03254 0.06519 Eigenvalues --- 0.13195 0.14066 0.21137 0.28508 0.35846 Eigenvalues --- 0.39440 0.47762 0.48455 0.64643 0.89638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.85169179D-11. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79284077D-02 Quartic linear search produced a step of 0.08284. Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.41D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48004 -0.00000 -0.00000 0.00000 -0.00000 2.48004 R2 2.40500 0.00000 0.00000 0.00000 0.00000 2.40500 R3 2.04664 -0.00000 -0.00000 0.00000 -0.00000 2.04663 R4 1.89871 0.00000 -0.00000 0.00000 0.00000 1.89871 R5 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 R6 2.69696 -0.00000 -0.00000 -0.00000 -0.00000 2.69695 A1 2.09026 -0.00000 -0.00000 -0.00000 -0.00000 2.09026 A2 2.15345 0.00000 0.00000 -0.00000 0.00000 2.15346 A3 2.03947 0.00000 -0.00000 0.00000 -0.00000 2.03947 A4 2.14885 -0.00000 -0.00000 -0.00001 -0.00001 2.14884 A5 1.93201 0.00000 -0.00000 0.00001 0.00000 1.93201 A6 2.20233 0.00000 0.00000 0.00000 0.00001 2.20234 A7 1.95370 0.00000 0.00000 0.00000 0.00000 1.95370 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.597120D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011374 -0.000000 0.004705 2 7 0 -0.005368 -0.000000 1.317070 3 1 0 0.838650 -0.000000 1.862198 4 1 0 -0.966815 0.000000 1.685329 5 8 0 -1.119039 0.000000 -0.622007 6 8 0 -2.235020 0.000000 0.267594 7 1 0 0.890223 -0.000000 -0.595364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.312379 0.000000 3 H 2.042749 1.004754 0.000000 4 H 1.933226 1.029560 1.814108 0.000000 5 O 1.272670 2.236132 3.162882 2.312351 0.000000 6 O 2.239132 2.464294 3.462688 1.902187 1.427166 7 H 1.083033 2.111750 2.458103 2.941113 2.009439 6 7 6 O 0.000000 7 H 3.242196 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.856485 0.000000 2 7 0 1.237999 0.420941 -0.000000 3 1 0 2.035145 1.032570 -0.000000 4 1 0 1.261598 -0.608348 -0.000000 5 8 0 -0.962616 0.023982 0.000000 6 8 0 -0.499971 -1.326115 0.000000 7 1 0 -0.262038 1.907339 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7605233 7.9598112 5.5886360 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1295012152 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.90D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000001 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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=48703991. 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) = -245.068862513 A.U. after 4 cycles NFock= 4 Conv=0.75D-09 -V/T= 2.0033 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 6 0.000000419 -0.000000000 -0.000000541 2 7 -0.000000752 0.000000000 0.000001003 3 1 0.000000269 -0.000000000 -0.000000146 4 1 0.000000188 -0.000000000 -0.000000234 5 8 -0.000000390 0.000000000 -0.000000015 6 8 0.000000135 -0.000000000 -0.000000214 7 1 0.000000132 -0.000000000 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001003 RMS 0.000000344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000575 RMS 0.000000212 Search for a local minimum. Step number 10 out of a maximum of 50 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 3 4 5 6 7 8 9 10 DE= -1.51D-11 DEPred=-1.60D-11 R= 9.47D-01 Trust test= 9.47D-01 RLast= 1.34D-05 DXMaxT set to 1.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66503 R2 0.00013 0.73740 R3 0.00867 0.00689 0.36164 R4 0.00559 0.00712 0.00900 0.47510 R5 0.03687 -0.02940 -0.01092 -0.00704 0.36913 R6 0.00273 0.09409 -0.00915 0.00340 -0.02315 A1 0.00809 0.10927 -0.00811 0.00384 0.04331 A2 0.00625 -0.06209 0.00466 -0.00144 -0.03145 A3 -0.00406 -0.03519 0.00591 -0.00009 -0.00888 A4 0.00919 0.00080 0.00132 0.00702 -0.02208 A5 -0.01626 0.01927 -0.00285 -0.00648 0.04787 A6 0.00707 -0.02007 0.00153 -0.00054 -0.02579 A7 -0.05950 0.13803 0.00323 0.01140 0.01840 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 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 D6 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.24399 A1 -0.01107 0.28996 A2 0.00911 -0.03837 0.17952 A3 -0.01551 -0.04642 0.03145 0.18752 A4 -0.00147 0.01178 -0.00561 -0.00520 0.13313 A5 0.01027 -0.03477 0.02253 0.00760 0.00766 A6 -0.00880 0.02299 -0.01693 -0.00239 0.01921 A7 0.09230 0.09330 -0.05955 -0.05170 -0.00578 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 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.13149 A6 0.02086 0.11993 A7 -0.03393 0.03971 0.51572 D1 0.00000 -0.00000 -0.00000 0.02793 D2 0.00000 -0.00000 -0.00000 0.00000 0.02793 D3 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D6 0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02793 D4 0.00000 0.02793 D5 0.00000 0.00000 0.03254 D6 -0.00000 0.00000 -0.00000 0.03254 ITU= 0 0 0 0 1 1 0 1 1 0 Eigenvalues --- 0.02793 0.02793 0.02933 0.03254 0.06481 Eigenvalues --- 0.11210 0.14371 0.19305 0.28600 0.35762 Eigenvalues --- 0.38751 0.47523 0.48484 0.67757 0.88365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.18326676D-12. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.79284077D-02 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.67D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48004 0.00000 0.00000 0.00000 0.00000 2.48004 R2 2.40500 0.00000 0.00000 0.00000 0.00000 2.40500 R3 2.04663 0.00000 0.00000 -0.00000 -0.00000 2.04663 R4 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 R5 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 R6 2.69695 -0.00000 0.00000 -0.00000 -0.00000 2.69695 A1 2.09026 -0.00000 0.00000 0.00000 0.00000 2.09026 A2 2.15346 -0.00000 0.00000 -0.00000 -0.00000 2.15346 A3 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 A4 2.14884 -0.00000 0.00000 -0.00000 -0.00000 2.14884 A5 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A6 2.20234 0.00000 0.00000 0.00000 0.00000 2.20234 A7 1.95370 0.00000 0.00000 0.00000 0.00000 1.95370 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.820414D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3124 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2727 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0048 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0296 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4272 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7632 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.384 -DE/DX = 0.0 ! ! A3 A(5,1,7) 116.8528 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1195 -DE/DX = 0.0 ! ! A5 A(1,2,4) 110.6959 -DE/DX = 0.0 ! ! A6 A(3,2,4) 126.1846 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.939 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011374 -0.000000 0.004705 2 7 0 -0.005368 -0.000000 1.317070 3 1 0 0.838650 -0.000000 1.862198 4 1 0 -0.966815 0.000000 1.685329 5 8 0 -1.119039 0.000000 -0.622007 6 8 0 -2.235020 0.000000 0.267594 7 1 0 0.890223 -0.000000 -0.595364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.312379 0.000000 3 H 2.042749 1.004754 0.000000 4 H 1.933226 1.029560 1.814108 0.000000 5 O 1.272670 2.236132 3.162882 2.312351 0.000000 6 O 2.239132 2.464294 3.462688 1.902187 1.427166 7 H 1.083033 2.111750 2.458103 2.941113 2.009439 6 7 6 O 0.000000 7 H 3.242196 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.856485 0.000000 2 7 0 1.237999 0.420941 -0.000000 3 1 0 2.035145 1.032570 -0.000000 4 1 0 1.261598 -0.608348 -0.000000 5 8 0 -0.962616 0.023982 0.000000 6 8 0 -0.499971 -1.326115 0.000000 7 1 0 -0.262038 1.907339 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7605233 7.9598112 5.5886360 ********************************************************************** 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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 -- -19.23541 -19.09659 -14.38405 -10.31671 -1.16408 Alpha occ. eigenvalues -- -0.97343 -0.86432 -0.65973 -0.62021 -0.55323 Alpha occ. eigenvalues -- -0.49068 -0.48612 -0.40804 -0.35615 -0.24024 Alpha occ. eigenvalues -- -0.22723 Alpha virt. eigenvalues -- -0.04432 -0.02143 0.01090 0.03930 0.04590 Alpha virt. eigenvalues -- 0.04987 0.08279 0.09169 0.13122 0.14282 Alpha virt. eigenvalues -- 0.15491 0.18852 0.19099 0.20817 0.22808 Alpha virt. eigenvalues -- 0.23881 0.24879 0.26138 0.28445 0.30901 Alpha virt. eigenvalues -- 0.34079 0.36171 0.41084 0.45198 0.47742 Alpha virt. eigenvalues -- 0.49581 0.57231 0.61382 0.63021 0.66244 Alpha virt. eigenvalues -- 0.70338 0.71711 0.76893 0.77041 0.85940 Alpha virt. eigenvalues -- 0.89468 0.94460 1.00283 1.04453 1.06882 Alpha virt. eigenvalues -- 1.07538 1.11196 1.13000 1.14128 1.18347 Alpha virt. eigenvalues -- 1.24226 1.26902 1.32033 1.45012 1.47887 Alpha virt. eigenvalues -- 1.51320 1.52422 1.56850 1.64488 1.66004 Alpha virt. eigenvalues -- 1.70561 1.72160 1.78443 1.82485 1.86796 Alpha virt. eigenvalues -- 1.93078 2.06655 2.12731 2.20097 2.25503 Alpha virt. eigenvalues -- 2.31197 2.41035 2.50833 2.59224 2.66441 Alpha virt. eigenvalues -- 2.72595 2.75112 2.75322 2.85455 3.17860 Alpha virt. eigenvalues -- 3.19292 3.25121 3.32978 3.37486 3.48171 Alpha virt. eigenvalues -- 3.63165 3.80460 3.91323 4.77553 4.78068 Alpha virt. eigenvalues -- 4.86848 4.87366 4.87865 4.91832 5.02444 Alpha virt. eigenvalues -- 5.06785 5.13744 5.31027 5.34078 5.62300 Alpha virt. eigenvalues -- 6.02058 6.75591 6.77932 6.86035 6.92759 Alpha virt. eigenvalues -- 6.96748 6.99111 7.03771 7.14616 7.24228 Alpha virt. eigenvalues -- 7.51010 24.00134 35.55966 49.86189 49.92651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.625702 0.454862 -0.027624 -0.011410 0.336004 -0.081486 2 N 0.454862 6.363093 0.348345 0.312161 -0.018430 -0.067221 3 H -0.027624 0.348345 0.435652 -0.009587 0.002955 0.009740 4 H -0.011410 0.312161 -0.009587 0.360355 -0.020179 0.072769 5 O 0.336004 -0.018430 0.002955 -0.020179 7.760923 0.074007 6 O -0.081486 -0.067221 0.009740 0.072769 0.074007 8.499574 7 H 0.428823 -0.051810 -0.002401 0.004904 -0.040771 0.003935 7 1 C 0.428823 2 N -0.051810 3 H -0.002401 4 H 0.004904 5 O -0.040771 6 O 0.003935 7 H 0.519532 Mulliken charges: 1 1 C 0.275129 2 N -0.341001 3 H 0.242921 4 H 0.290987 5 O -0.094507 6 O -0.511317 7 H 0.137788 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.412917 2 N 0.192907 5 O -0.094507 6 O -0.511317 Electronic spatial extent (au): = 231.6283 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7122 Y= 4.9584 Z= -0.0000 Tot= 6.1941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1294 YY= -22.8650 ZZ= -24.8744 XY= -1.1130 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4935 YY= -0.2420 ZZ= -2.2515 XY= -1.1130 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2780 YYY= 11.8717 ZZZ= -0.0000 XYY= 5.3243 XXY= 4.8721 XXZ= -0.0000 XZZ= -1.3525 YZZ= 0.4193 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.3556 YYYY= -123.0249 ZZZZ= -24.1631 XXXY= -11.9952 XXXZ= -0.0000 YYYX= -25.1589 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -37.8851 XXZZ= -27.4286 YYZZ= -28.1785 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -7.9885 N-N= 1.231295012152D+02 E-N=-8.227431121071D+02 KE= 2.442643363069D+02 Symmetry A' KE= 2.322392264305D+02 Symmetry A" KE= 1.202510987637D+01 B after Tr= 0.001611 0.000000 0.003160 Rot= 0.999991 -0.000000 -0.004245 -0.000000 Ang= -0.49 deg. Final structure in terms of initial Z-matrix: C N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 Variables: B1=1.31237949 B2=1.00475417 B3=1.02955999 B4=1.27267048 B5=1.42716554 B6=1.08303257 A1=123.11947747 A2=110.69588583 A3=119.76316977 A4=111.939019 A5=123.38402933 D1=180. D2=180. D3=0. D4=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\10-J an-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTig ht) Geom=Connectivity int=ultrafine FREQ\\CH3O2N CH3O2N syn-Criegee in termediate (8)\\0,1\C,-0.0113739952,0.,0.0047047145\N,-0.0053681523,0. ,1.3170704641\H,0.8386501483,0.,1.8621980133\H,-0.9668148319,0.,1.6853 285873\O,-1.1190394295,0.,-0.6220068927\O,-2.2350196132,0.,0.267593970 9\H,0.8902229246,0.,-0.5953640666\\Version=ES64L-G16RevC.01\State=1-A' \HF=-245.0688625\RMSD=7.472e-10\RMSF=3.436e-07\Dipole=2.3282476,0.,0.7 196595\Quadrupole=-0.4740645,-1.6739131,2.1479775,0.,0.0035046,0.\PG=C S [SG(C1H3N1O2)]\\@ The archive entry for this job was punched. I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 3 minutes 15.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 14.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 10 19:48:28 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,75=-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; 1/6=50,7=1,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.chk" ------------------------------------------ CH3O2N CH3O2N syn-Criegee intermediate (8) ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0113739952,0.,0.0047047145 N,0,-0.0053681523,0.,1.3170704641 H,0,0.8386501483,0.,1.8621980133 H,0,-0.9668148319,0.,1.6853285873 O,0,-1.1190394295,0.,-0.6220068927 O,0,-2.2350196132,0.,0.2675939709 H,0,0.8902229246,0.,-0.5953640666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3124 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2727 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0048 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0296 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4272 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.7632 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.384 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 116.8528 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.1195 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 110.6959 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 126.1846 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 111.939 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,1,5,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-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 6 0 -0.011374 -0.000000 0.004705 2 7 0 -0.005368 -0.000000 1.317070 3 1 0 0.838650 -0.000000 1.862198 4 1 0 -0.966815 0.000000 1.685329 5 8 0 -1.119039 0.000000 -0.622007 6 8 0 -2.235020 0.000000 0.267594 7 1 0 0.890223 -0.000000 -0.595364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.312379 0.000000 3 H 2.042749 1.004754 0.000000 4 H 1.933226 1.029560 1.814108 0.000000 5 O 1.272670 2.236132 3.162882 2.312351 0.000000 6 O 2.239132 2.464294 3.462688 1.902187 1.427166 7 H 1.083033 2.111750 2.458103 2.941113 2.009439 6 7 6 O 0.000000 7 H 3.242196 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.856485 0.000000 2 7 0 1.237999 0.420941 0.000000 3 1 0 2.035145 1.032570 0.000000 4 1 0 1.261598 -0.608348 0.000000 5 8 0 -0.962616 0.023982 -0.000000 6 8 0 -0.499971 -1.326115 -0.000000 7 1 0 -0.262038 1.907339 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7605233 7.9598112 5.5886360 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.1295012152 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 126 RedAO= T EigKep= 4.90D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634885/Gau-180318.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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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=48703991. 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) = -245.068862513 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0033 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 126 NBasis= 126 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 126 NOA= 16 NOB= 16 NVA= 110 NVB= 110 **** Warning!!: The largest alpha MO coefficient is 0.15090120D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 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=48707304. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 4.40D+01 3.97D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 2.31D+01 1.80D+00. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 3.70D-01 1.36D-01. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 2.41D-03 7.81D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 7.82D-06 4.55D-04. 21 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 1.65D-08 2.31D-05. 7 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 1.33D-11 8.52D-07. 2 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 1.13D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 135 with 24 vectors. Isotropic polarizability for W= 0.000000 33.12 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') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (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 -- -19.23541 -19.09659 -14.38405 -10.31671 -1.16408 Alpha occ. eigenvalues -- -0.97343 -0.86432 -0.65973 -0.62021 -0.55323 Alpha occ. eigenvalues -- -0.49068 -0.48612 -0.40804 -0.35615 -0.24024 Alpha occ. eigenvalues -- -0.22723 Alpha virt. eigenvalues -- -0.04432 -0.02143 0.01090 0.03930 0.04590 Alpha virt. eigenvalues -- 0.04987 0.08279 0.09169 0.13122 0.14282 Alpha virt. eigenvalues -- 0.15491 0.18852 0.19099 0.20817 0.22808 Alpha virt. eigenvalues -- 0.23881 0.24879 0.26138 0.28445 0.30901 Alpha virt. eigenvalues -- 0.34079 0.36171 0.41084 0.45198 0.47742 Alpha virt. eigenvalues -- 0.49581 0.57231 0.61382 0.63021 0.66244 Alpha virt. eigenvalues -- 0.70338 0.71711 0.76893 0.77041 0.85940 Alpha virt. eigenvalues -- 0.89468 0.94460 1.00283 1.04453 1.06882 Alpha virt. eigenvalues -- 1.07538 1.11196 1.13000 1.14128 1.18347 Alpha virt. eigenvalues -- 1.24226 1.26902 1.32033 1.45012 1.47887 Alpha virt. eigenvalues -- 1.51320 1.52422 1.56850 1.64488 1.66004 Alpha virt. eigenvalues -- 1.70561 1.72160 1.78443 1.82485 1.86796 Alpha virt. eigenvalues -- 1.93078 2.06655 2.12731 2.20097 2.25503 Alpha virt. eigenvalues -- 2.31197 2.41035 2.50833 2.59224 2.66441 Alpha virt. eigenvalues -- 2.72595 2.75112 2.75322 2.85455 3.17860 Alpha virt. eigenvalues -- 3.19292 3.25121 3.32978 3.37486 3.48171 Alpha virt. eigenvalues -- 3.63165 3.80460 3.91323 4.77553 4.78068 Alpha virt. eigenvalues -- 4.86848 4.87366 4.87865 4.91832 5.02444 Alpha virt. eigenvalues -- 5.06785 5.13744 5.31027 5.34078 5.62300 Alpha virt. eigenvalues -- 6.02058 6.75591 6.77932 6.86035 6.92759 Alpha virt. eigenvalues -- 6.96748 6.99111 7.03771 7.14616 7.24228 Alpha virt. eigenvalues -- 7.51010 24.00134 35.55966 49.86189 49.92651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.625702 0.454862 -0.027624 -0.011410 0.336004 -0.081486 2 N 0.454862 6.363093 0.348345 0.312161 -0.018430 -0.067221 3 H -0.027624 0.348345 0.435652 -0.009587 0.002955 0.009740 4 H -0.011410 0.312161 -0.009587 0.360355 -0.020179 0.072769 5 O 0.336004 -0.018430 0.002955 -0.020179 7.760923 0.074007 6 O -0.081486 -0.067221 0.009740 0.072769 0.074007 8.499574 7 H 0.428823 -0.051810 -0.002401 0.004904 -0.040771 0.003935 7 1 C 0.428823 2 N -0.051810 3 H -0.002401 4 H 0.004904 5 O -0.040771 6 O 0.003935 7 H 0.519532 Mulliken charges: 1 1 C 0.275129 2 N -0.341001 3 H 0.242921 4 H 0.290987 5 O -0.094507 6 O -0.511317 7 H 0.137788 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.412917 2 N 0.192907 5 O -0.094507 6 O -0.511317 APT charges: 1 1 C 0.636190 2 N -0.564755 3 H 0.274472 4 H 0.304065 5 O -0.309434 6 O -0.430702 7 H 0.090163 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.726353 2 N 0.013783 5 O -0.309434 6 O -0.430702 Electronic spatial extent (au): = 231.6283 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7122 Y= 4.9584 Z= 0.0000 Tot= 6.1941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1294 YY= -22.8649 ZZ= -24.8744 XY= -1.1130 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4935 YY= -0.2420 ZZ= -2.2515 XY= -1.1130 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2780 YYY= 11.8717 ZZZ= -0.0000 XYY= 5.3243 XXY= 4.8721 XXZ= 0.0000 XZZ= -1.3525 YZZ= 0.4193 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.3556 YYYY= -123.0249 ZZZZ= -24.1631 XXXY= -11.9952 XXXZ= -0.0000 YYYX= -25.1589 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -37.8851 XXZZ= -27.4286 YYZZ= -28.1785 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -7.9885 N-N= 1.231295012152D+02 E-N=-8.227431118941D+02 KE= 2.442643360671D+02 Symmetry A' KE= 2.322392263889D+02 Symmetry A" KE= 1.202510967821D+01 Exact polarizability: 36.296 6.178 41.712 0.000 0.000 21.347 Approx polarizability: 56.961 11.112 68.157 0.000 0.000 28.196 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 --- -9.1509 -4.7650 0.0004 0.0007 0.0007 1.9595 Low frequencies --- 334.8648 346.8671 488.3885 Diagonal vibrational polarizability: 9.7580434 2.9844214 40.9722188 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 -- 334.8648 346.8671 488.3884 Red. masses -- 3.1091 1.2869 2.4802 Frc consts -- 0.2054 0.0912 0.3486 IR Inten -- 25.1511 173.5790 7.0086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.00 -0.00 0.00 0.04 0.00 -0.00 -0.19 2 7 -0.16 -0.19 0.00 -0.00 -0.00 -0.14 0.00 0.00 0.05 3 1 0.04 -0.46 -0.00 0.00 -0.00 0.94 -0.00 0.00 0.25 4 1 -0.74 -0.27 -0.00 -0.00 -0.00 0.28 0.00 0.00 0.66 5 8 -0.04 0.04 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.22 6 8 0.25 0.11 -0.00 0.00 0.00 0.03 -0.00 -0.00 -0.14 7 1 0.03 0.09 -0.00 0.00 0.00 0.14 0.00 -0.00 -0.63 4 5 6 A' A" A' Frequencies -- 677.5828 782.8860 812.6386 Red. masses -- 3.3346 1.2611 7.6213 Frc consts -- 0.9020 0.4554 2.9653 IR Inten -- 3.3397 19.8739 47.6126 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.24 0.00 0.00 0.00 0.12 -0.05 -0.01 0.00 2 7 0.09 -0.08 -0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.00 3 1 -0.25 0.38 -0.00 0.00 0.00 -0.45 0.12 -0.21 -0.00 4 1 0.74 0.02 0.00 0.00 0.00 0.88 -0.24 -0.03 0.00 5 8 -0.20 0.01 -0.00 -0.00 0.00 -0.05 0.26 -0.39 -0.00 6 8 0.11 0.22 0.00 0.00 -0.00 -0.01 -0.16 0.44 -0.00 7 1 0.20 -0.19 0.00 0.00 0.00 -0.02 -0.64 -0.19 0.00 7 8 9 A" A' A' Frequencies -- 923.1944 1082.7119 1302.8004 Red. masses -- 1.2918 2.1027 1.9389 Frc consts -- 0.6487 1.4523 1.9389 IR Inten -- 15.3456 5.9602 3.4430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.16 -0.03 0.01 -0.00 -0.11 0.22 -0.00 2 7 0.00 0.00 0.03 -0.19 -0.10 -0.00 0.05 -0.09 0.00 3 1 0.00 0.00 -0.10 -0.62 0.45 -0.00 0.27 -0.37 -0.00 4 1 -0.00 -0.00 0.27 0.51 -0.01 0.00 0.79 0.05 -0.00 5 8 -0.00 0.00 0.02 0.18 0.05 0.00 -0.04 -0.07 -0.00 6 8 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 -0.01 0.00 7 1 0.00 0.00 0.94 0.27 0.09 0.00 0.07 0.29 0.00 10 11 12 A' A' A' Frequencies -- 1306.1540 1453.3305 1672.9229 Red. masses -- 1.3496 1.7068 3.9822 Frc consts -- 1.3566 2.1240 6.5663 IR Inten -- 25.2983 54.4656 293.5187 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.06 0.15 -0.00 0.42 0.07 -0.00 2 7 -0.03 0.06 -0.00 0.11 -0.09 -0.00 -0.23 0.04 0.00 3 1 -0.04 0.07 0.00 -0.48 0.70 -0.00 -0.01 -0.27 0.00 4 1 -0.19 0.02 -0.00 -0.31 -0.18 0.00 0.55 0.11 -0.00 5 8 -0.05 -0.11 0.00 -0.07 -0.06 0.00 -0.12 -0.06 -0.00 6 8 -0.02 0.02 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 7 1 0.93 0.24 -0.00 -0.30 0.08 -0.00 -0.56 -0.21 0.00 13 14 15 A' A' A' Frequencies -- 3207.2935 3322.2065 3699.4461 Red. masses -- 1.0954 1.0571 1.0899 Frc consts -- 6.6390 6.8741 8.7880 IR Inten -- 1.3745 91.8639 120.0355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 2 7 -0.00 0.01 0.00 0.02 -0.06 0.00 -0.06 -0.05 -0.00 3 1 0.00 -0.01 0.00 -0.19 -0.11 -0.00 0.78 0.60 0.00 4 1 0.01 -0.06 -0.00 -0.15 0.96 0.00 -0.03 0.18 0.00 5 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.24 0.96 -0.00 -0.02 0.06 0.00 -0.01 0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 7 and mass 14.00307 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 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 96.198874 226.731659 322.930533 X 0.721782 -0.692120 0.000000 Y 0.692120 0.721782 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.90036 0.38201 0.26821 Rotational constants (GHZ): 18.76052 7.95981 5.58864 Zero-point vibrational energy 128079.9 (Joules/Mol) 30.61183 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 481.80 499.06 702.68 974.89 1126.40 (Kelvin) 1169.21 1328.27 1557.78 1874.44 1879.26 2091.02 2406.96 4614.58 4779.91 5322.68 Zero-point correction= 0.048783 (Hartree/Particle) Thermal correction to Energy= 0.052978 Thermal correction to Enthalpy= 0.053923 Thermal correction to Gibbs Free Energy= 0.022640 Sum of electronic and zero-point Energies= -245.020079 Sum of electronic and thermal Energies= -245.015884 Sum of electronic and thermal Enthalpies= -245.014940 Sum of electronic and thermal Free Energies= -245.046223 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.244 13.792 65.840 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.470 Vibrational 31.467 7.830 4.125 Vibration 1 0.716 1.606 1.237 Vibration 2 0.725 1.582 1.180 Vibration 3 0.844 1.276 0.688 Q Log10(Q) Ln(Q) Total Bot 0.385892D-10 -10.413535 -23.978049 Total V=0 0.105949D+13 12.025095 27.688805 Vib (Bot) 0.685647D-22 -22.163899 -51.034264 Vib (Bot) 1 0.556297D+00 -0.254693 -0.586453 Vib (Bot) 2 0.532980D+00 -0.273289 -0.629271 Vib (Bot) 3 0.339973D+00 -0.468556 -1.078890 Vib (V=0) 0.188248D+01 0.274730 0.632590 Vib (V=0) 1 0.124797D+01 0.096206 0.221522 Vib (V=0) 2 0.123080D+01 0.090187 0.207664 Vib (V=0) 3 0.110463D+01 0.043218 0.099513 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.300429D+05 4.477741 10.310380 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000452 -0.000000000 -0.000000521 2 7 -0.000000756 0.000000000 0.000001026 3 1 0.000000265 -0.000000000 -0.000000152 4 1 0.000000197 -0.000000000 -0.000000243 5 8 -0.000000432 0.000000000 -0.000000036 6 8 0.000000121 -0.000000000 -0.000000207 7 1 0.000000152 -0.000000000 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001026 RMS 0.000000350 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000584 RMS 0.000000219 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 0.56348 R2 0.06266 0.62746 R3 0.00606 0.01370 0.36208 R4 0.00442 -0.00017 0.00025 0.48327 R5 0.04592 -0.01153 -0.00071 -0.00368 0.39271 R6 0.01573 0.05372 -0.00628 -0.00305 -0.00960 A1 0.00784 0.11025 -0.01031 0.00643 0.03022 A2 0.01275 -0.07559 0.00565 -0.00391 -0.01584 A3 -0.02059 -0.03466 0.00466 -0.00252 -0.01438 A4 0.01534 -0.00299 -0.00080 0.00678 -0.02703 A5 -0.00461 -0.00268 0.00193 -0.00874 0.05949 A6 -0.01073 0.00566 -0.00113 0.00196 -0.03246 A7 -0.05468 0.14603 0.00311 0.00980 0.01555 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 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 D6 0.00000 -0.00000 0.00000 0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.23236 A1 -0.00586 0.21764 A2 0.00608 -0.10234 0.11308 A3 -0.00022 -0.11531 -0.01075 0.12606 A4 -0.00299 0.01460 -0.01193 -0.00268 0.07929 A5 0.00445 -0.03657 0.02627 0.01030 -0.04818 A6 -0.00145 0.02197 -0.01435 -0.00762 -0.03111 A7 0.09760 0.09211 -0.05503 -0.03708 -0.00596 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 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.07737 A6 -0.02919 0.06030 A7 -0.03058 0.03654 0.50704 D1 -0.00000 0.00000 0.00000 0.01618 D2 0.00000 0.00000 0.00000 0.01594 0.02602 D3 -0.00000 0.00000 -0.00000 -0.00266 -0.00235 D4 -0.00000 0.00000 -0.00000 -0.00290 0.00772 D5 -0.00000 0.00000 -0.00000 -0.00981 -0.00244 D6 0.00000 0.00000 -0.00000 0.00783 0.01469 D3 D4 D5 D6 D3 0.00802 D4 0.00833 0.01895 D5 0.00732 0.01469 0.04000 D6 -0.00267 0.00418 0.02396 0.03380 ITU= 0 Eigenvalues --- 0.00500 0.02251 0.04746 0.06348 0.06800 Eigenvalues --- 0.10272 0.13287 0.18182 0.29147 0.36334 Eigenvalues --- 0.37410 0.42994 0.48464 0.60535 0.81241 Angle between quadratic step and forces= 38.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.25D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48004 0.00000 0.00000 0.00000 0.00000 2.48004 R2 2.40500 0.00000 0.00000 0.00000 0.00000 2.40500 R3 2.04663 0.00000 0.00000 0.00000 0.00000 2.04663 R4 1.89871 0.00000 0.00000 0.00000 0.00000 1.89871 R5 1.94559 -0.00000 0.00000 -0.00000 -0.00000 1.94559 R6 2.69695 -0.00000 0.00000 -0.00000 -0.00000 2.69695 A1 2.09026 -0.00000 0.00000 -0.00000 -0.00000 2.09026 A2 2.15346 -0.00000 0.00000 -0.00000 -0.00000 2.15346 A3 2.03947 0.00000 0.00000 0.00000 0.00000 2.03947 A4 2.14884 -0.00000 0.00000 -0.00000 -0.00000 2.14884 A5 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A6 2.20234 0.00000 0.00000 0.00000 0.00000 2.20234 A7 1.95370 0.00000 0.00000 0.00000 0.00000 1.95370 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.072147D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3124 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2727 -DE/DX = 0.0 ! ! R3 R(1,7) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0048 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0296 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4272 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.7632 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.384 -DE/DX = 0.0 ! ! A3 A(5,1,7) 116.8528 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.1195 -DE/DX = 0.0 ! ! A5 A(1,2,4) 110.6959 -DE/DX = 0.0 ! ! A6 A(3,2,4) 126.1846 -DE/DX = 0.0 ! ! A7 A(1,5,6) 111.939 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.243693D+01 0.619407D+01 0.206612D+02 x 0.232825D+01 0.591781D+01 0.197397D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.719660D+00 0.182919D+01 0.610153D+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 0.331185D+02 0.490766D+01 0.546050D+01 aniso 0.211730D+02 0.313751D+01 0.349095D+01 xx 0.450123D+02 0.667014D+01 0.742153D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.213466D+02 0.316324D+01 0.351958D+01 zx 0.306658D+01 0.454421D+00 0.505611D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.329966D+02 0.488959D+01 0.544040D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01484150 -0.00000000 -0.01790960 7 -2.38089401 0.00000000 0.72531517 1 -2.89407720 0.00000000 2.55335877 1 -3.58231071 0.00000000 -0.80501302 8 0.49850576 -0.00000000 -2.36748257 8 -1.73040586 0.00000000 -3.88587088 1 1.57169671 -0.00000000 1.27499840 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.243693D+01 0.619407D+01 0.206612D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.243693D+01 0.619407D+01 0.206612D+02 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 0.331185D+02 0.490766D+01 0.546050D+01 aniso 0.211730D+02 0.313751D+01 0.349095D+01 xx 0.323141D+02 0.478845D+01 0.532787D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.213466D+02 0.316324D+01 0.351958D+01 zx 0.858444D+00 0.127208D+00 0.141538D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.456948D+02 0.677128D+01 0.753406D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\10-J an-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\CH3O2N CH3O2N syn-Criegee intermediate (8)\\0,1\C,-0.0 113739952,0.,0.0047047145\N,-0.0053681523,0.,1.3170704641\H,0.83865014 83,0.,1.8621980133\H,-0.9668148319,0.,1.6853285873\O,-1.1190394295,0., -0.6220068927\O,-2.2350196132,0.,0.2675939709\H,0.8902229246,0.,-0.595 3640666\\Version=ES64L-G16RevC.01\State=1-A'\HF=-245.0688625\RMSD=1.03 5e-09\RMSF=3.503e-07\ZeroPoint=0.0487831\Thermal=0.0529784\ETot=-245.0 158842\HTot=-245.01494\GTot=-245.0462228\Dipole=2.328247,0.,0.7196599\ DipoleDeriv=0.4491225,0.,0.2689001,0.,0.23097,0.,0.8054088,0.,1.228476 3,-0.3010185,0.,-0.0320723,0.,-0.4577271,0.,-0.5912066,0.,-0.935518,0. 2211056,0.,0.0248355,0.,0.3367781,0.,0.0432387,0.,0.2655332,0.3703695, 0.,0.0726039,0.,0.2833497,0.,-0.0336178,0.,0.258477,-0.1358734,0.,-0.0 701264,0.,-0.1348173,0.,-0.3729361,0.,-0.6576125,-0.6366113,0.,-0.2979 713,0.,-0.4169326,0.,0.1464007,0.,-0.2385616,0.0329056,0.,0.0338305,0. ,0.1583792,0.,0.0027122,0.,0.0792056\Polar=45.0123156,0.,21.3465955,3. 0665824,0.,32.9965864\Quadrupole=-0.4740637,-1.6739136,2.1479774,0.,0. 0035049,0.\PG=CS [SG(C1H3N1O2)]\NImag=0\\0.81209554,0.,0.14657107,-0.0 3018075,0.,0.85571041,-0.15141251,0.,0.00887686,0.84080172,0.,-0.04833 425,0.,0.,0.03157081,0.02491259,0.,-0.45760108,0.11047246,0.,0.8331691 8,0.00876181,0.,0.00135367,-0.35910792,0.,-0.18357766,0.35518262,0.,-0 .00829929,0.,0.,0.00065891,0.,0.,0.00746553,-0.03384710,0.,-0.01167537 ,-0.17317175,0.,-0.18300383,0.19578052,0.,0.18406873,0.01589058,0.,0.0 3879184,-0.31787068,0.,0.10284404,-0.00111601,0.,0.00444451,0.31751776 ,0.,0.00555827,0.,0.,-0.01200685,0.,0.,-0.00657122,0.,0.,0.01822301,0. 04237500,0.,-0.01655305,0.11608849,0.,-0.12014084,-0.01590860,0.,0.012 73964,-0.14903939,0.,0.12698418,-0.34498524,0.,-0.17569081,-0.01603592 ,0.,-0.04048871,-0.00089308,0.,0.00111026,-0.01229597,0.,0.00165126,0. 51395723,0.,-0.06791586,0.,0.,0.02748384,0.,0.,0.00826680,0.,0.,-0.003 18718,0.,0.,0.06271777,-0.14949643,0.,-0.20285698,-0.05984067,0.,-0.07 564177,0.00946715,0.,-0.00519115,-0.00815676,0.,-0.00548939,0.14303794 ,0.,0.38115011,-0.09415710,0.,0.02513925,-0.00519882,0.,-0.01119516,-0 .00304475,0.,0.00494181,-0.00164513,0.,0.00663027,-0.10409705,0.,0.047 69916,0.20444035,0.,0.01207136,0.,0.,-0.00565066,0.,0.,0.00067259,0.,0 .,-0.00684070,0.,0.,-0.02684873,0.,0.,0.01945468,0.01435629,0.,-0.0127 3272,-0.03165598,0.,0.01596992,-0.00723427,0.,0.00245812,0.01404833,0. ,0.00735477,0.08817491,0.,-0.10962411,-0.07120668,0.,0.09761723,-0.246 19308,0.,0.13170995,0.00882414,0.,-0.00296756,0.00021734,0.,0.00074176 ,-0.00048056,0.,-0.00179703,-0.03564997,0.,0.01728961,0.00370250,0.,-0 .00648259,0.26957963,0.,-0.03965129,0.,0.,0.00627821,0.,0.,-0.00219332 ,0.,0.,0.00482467,0.,0.,-0.00051666,0.,0.,0.00714147,0.,0.,0.02411693, 0.13188041,0.,-0.15429120,0.02923059,0.,-0.01275159,0.00011920,0.,0.00 060386,-0.00293257,0.,-0.00489531,-0.01779486,0.,0.01765328,-0.0020086 4,0.,-0.00104321,-0.13849414,0.,0.15472416\\-0.00000045,0.,0.00000052, 0.00000076,0.,-0.00000103,-0.00000027,0.,0.00000015,-0.00000020,0.,0.0 0000024,0.00000043,0.,0.00000004,-0.00000012,0.,0.00000021,-0.00000015 ,0.,-0.00000013\\\@ The archive entry for this job was punched. GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 2 minutes 1.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 1.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 10 19:50:30 2024.