Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/635209/Gau-167277.inp" -scrdir="/scratch/webmo-5066/635209/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 167278. 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 18-Jan-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ CH3O2N TS3-5 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 N 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 3 B5 2 A4 4 D3 0 H 2 B6 1 A5 3 D4 0 Variables: B1 1.19115 B2 1.45705 B3 1.4578 B4 0.96552 B5 1.01969 B6 1.10563 A1 121.35161 A2 102.12055 A3 102.17128 A4 108.52649 A5 122.64597 D1 108.00003 D2 -109.93693 D3 107.10598 D4 178.02808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1911 estimate D2E/DX2 ! ! R2 R(2,3) 1.457 estimate D2E/DX2 ! ! R3 R(2,7) 1.1056 estimate D2E/DX2 ! ! R4 R(3,4) 1.4578 estimate D2E/DX2 ! ! R5 R(3,6) 1.0197 estimate D2E/DX2 ! ! R6 R(4,5) 0.9655 estimate D2E/DX2 ! ! A1 A(1,2,3) 121.3516 estimate D2E/DX2 ! ! A2 A(1,2,7) 122.646 estimate D2E/DX2 ! ! A3 A(3,2,7) 115.9753 estimate D2E/DX2 ! ! A4 A(2,3,4) 102.1205 estimate D2E/DX2 ! ! A5 A(2,3,6) 108.5265 estimate D2E/DX2 ! ! A6 A(4,3,6) 101.8859 estimate D2E/DX2 ! ! A7 A(3,4,5) 102.1713 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 108.0 estimate D2E/DX2 ! ! D2 D(1,2,3,6) -144.894 estimate D2E/DX2 ! ! D3 D(7,2,3,4) -70.153 estimate D2E/DX2 ! ! D4 D(7,2,3,6) 36.9529 estimate D2E/DX2 ! ! D5 D(2,3,4,5) -109.9369 estimate D2E/DX2 ! ! D6 D(6,3,4,5) 137.896 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 29 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.191147 3 7 0 1.244303 0.000000 1.949232 4 8 0 1.276546 1.355546 2.484624 5 1 0 1.999657 1.754743 1.984643 6 1 0 1.109464 -0.556024 2.793282 7 1 0 -0.930411 0.032034 1.787576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191147 0.000000 3 N 2.312530 1.457045 0.000000 4 O 3.104904 2.267191 1.457803 0.000000 5 H 3.319120 2.776218 1.910742 0.965520 0.000000 6 H 3.056550 2.026551 1.019689 1.943525 2.604992 7 H 2.015470 1.105630 2.180949 2.666125 3.404682 6 7 6 H 0.000000 7 H 2.349117 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.611390 -0.352122 -0.188174 2 6 0 0.707025 0.227208 0.326931 3 7 0 -0.516659 0.526582 -0.405157 4 8 0 -1.468874 -0.396827 0.199653 5 1 0 -1.621681 -1.028380 -0.514503 6 1 0 -0.870302 1.429451 -0.089674 7 1 0 0.726317 0.541198 1.386863 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1191043 5.2409353 4.9368506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.1790653950 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= 4.36D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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 canonical form, NReq=33243006. 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) = -245.114687025 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0033 ********************************************************************** 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 -- -19.18499 -19.15406 -14.38532 -10.30530 -1.10699 Alpha occ. eigenvalues -- -1.07638 -0.85990 -0.62263 -0.55815 -0.53779 Alpha occ. eigenvalues -- -0.47905 -0.46518 -0.41628 -0.34561 -0.30807 Alpha occ. eigenvalues -- -0.28427 Alpha virt. eigenvalues -- -0.06813 -0.00049 0.02219 0.03201 0.04346 Alpha virt. eigenvalues -- 0.06882 0.09314 0.11054 0.12277 0.13952 Alpha virt. eigenvalues -- 0.15483 0.16897 0.20006 0.20325 0.21864 Alpha virt. eigenvalues -- 0.23454 0.24506 0.25551 0.27363 0.28295 Alpha virt. eigenvalues -- 0.29434 0.35964 0.42343 0.47245 0.50214 Alpha virt. eigenvalues -- 0.50874 0.55505 0.62288 0.64114 0.69029 Alpha virt. eigenvalues -- 0.70485 0.75382 0.76018 0.79073 0.83161 Alpha virt. eigenvalues -- 0.90420 0.94990 1.00634 1.02283 1.04182 Alpha virt. eigenvalues -- 1.05907 1.09469 1.10921 1.11552 1.19867 Alpha virt. eigenvalues -- 1.26149 1.33212 1.35193 1.40553 1.46814 Alpha virt. eigenvalues -- 1.49731 1.50582 1.59832 1.64508 1.66284 Alpha virt. eigenvalues -- 1.69746 1.80528 1.81149 1.85838 1.91250 Alpha virt. eigenvalues -- 1.97056 2.06069 2.12891 2.13547 2.24492 Alpha virt. eigenvalues -- 2.31598 2.34700 2.47530 2.52379 2.56129 Alpha virt. eigenvalues -- 2.61212 2.66335 2.77901 2.81272 2.93561 Alpha virt. eigenvalues -- 3.16603 3.25296 3.32929 3.35805 3.43781 Alpha virt. eigenvalues -- 3.65962 3.91365 4.04928 4.31988 4.71112 Alpha virt. eigenvalues -- 4.92829 4.93630 4.98501 5.01198 5.08722 Alpha virt. eigenvalues -- 5.13514 5.15884 5.24706 5.34801 5.66787 Alpha virt. eigenvalues -- 5.97579 6.76876 6.78939 6.80768 6.91150 Alpha virt. eigenvalues -- 6.94196 6.99282 7.00739 7.17382 7.18104 Alpha virt. eigenvalues -- 7.30004 24.01962 35.48475 49.88711 49.92107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.959952 0.446174 0.002235 -0.004396 -0.001995 -0.002108 2 C 0.446174 4.616857 0.278289 -0.031905 0.004108 -0.031842 3 N 0.002235 0.278289 6.607187 0.151594 -0.023950 0.361697 4 O -0.004396 -0.031905 0.151594 7.994516 0.258067 -0.076622 5 H -0.001995 0.004108 -0.023950 0.258067 0.461442 0.006984 6 H -0.002108 -0.031842 0.361697 -0.076622 0.006984 0.503326 7 H -0.067008 0.430267 -0.092071 0.018686 -0.002109 0.001917 7 1 O -0.067008 2 C 0.430267 3 N -0.092071 4 O 0.018686 5 H -0.002109 6 H 0.001917 7 H 0.604697 Mulliken charges: 1 1 O -0.332854 2 C 0.288050 3 N -0.284981 4 O -0.309939 5 H 0.297453 6 H 0.236649 7 H 0.105621 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.332854 2 C 0.393671 3 N -0.048332 4 O -0.012486 Electronic spatial extent (au): = 264.3608 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5874 Y= 1.2090 Z= 0.8127 Tot= 2.1546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0567 YY= -19.4563 ZZ= -24.2269 XY= 2.3389 XZ= 3.0765 YZ= 2.1694 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4767 YY= 4.1237 ZZ= -0.6470 XY= 2.3389 XZ= 3.0765 YZ= 2.1694 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8233 YYY= 0.1891 ZZZ= 2.7711 XYY= -5.5627 XXY= -0.4360 XXZ= -2.9744 XZZ= 0.0711 YZZ= -1.2554 YYZ= -1.1824 XYZ= -2.5493 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -233.7047 YYYY= -43.6192 ZZZZ= -45.5989 XXXY= 10.0796 XXXZ= 6.1395 YYYX= 1.2372 YYYZ= 2.2517 ZZZX= 1.0090 ZZZY= 3.3585 XXYY= -37.4862 XXZZ= -43.2558 YYZZ= -16.1155 XXYZ= 3.7050 YYXZ= 1.9124 ZZXY= 2.2023 N-N= 1.181790653950D+02 E-N=-8.129508822666D+02 KE= 2.443175707754D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 -0.001254171 0.000002439 -0.001954341 2 6 0.001591032 -0.001582604 -0.000339688 3 7 -0.002055474 0.001196713 0.000993582 4 8 0.000969388 0.000530333 0.000784533 5 1 0.000071644 0.000171408 -0.000093380 6 1 0.000348883 -0.000759516 0.000252320 7 1 0.000328697 0.000441227 0.000356974 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055474 RMS 0.000982228 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002710570 RMS 0.001075780 Search for a saddle point. Step number 1 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 1.09400 R2 -0.00000 0.37337 R3 -0.00000 0.00000 0.33067 R4 -0.00000 -0.00000 0.00000 0.37241 R5 -0.00000 -0.00000 -0.00000 0.00000 0.44388 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 0.54303 A1 -0.00000 0.14672 A2 0.00000 -0.07335 0.11662 A3 0.00000 -0.07331 -0.04335 0.11667 A4 -0.00000 0.00000 -0.00000 -0.00000 0.21923 A5 0.00000 0.00000 0.00000 -0.00000 -0.03281 A6 -0.00000 0.00000 0.00000 -0.00000 -0.05363 A7 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D1 0.00000 0.00034 -0.00010 -0.00010 -0.01068 D2 -0.00000 0.00034 -0.00010 -0.00010 0.01068 D3 0.00000 -0.00034 0.00010 0.00010 -0.01068 D4 0.00000 -0.00034 0.00010 0.00010 0.01068 D5 0.00000 0.00000 0.00000 -0.00000 0.00843 D6 0.00000 -0.00000 0.00000 0.00000 -0.00843 A5 A6 A7 D1 D2 A5 0.07558 A6 -0.01908 0.05460 A7 0.00000 0.00000 0.16000 D1 0.00498 -0.01585 0.00000 0.01486 D2 -0.00498 0.01585 0.00000 -0.00546 0.01486 D3 0.00498 -0.01585 -0.00000 0.01015 -0.01017 D4 -0.00498 0.01585 0.00000 -0.01017 0.01015 D5 0.03225 -0.00998 0.00000 -0.00153 0.00153 D6 -0.03225 0.00998 -0.00000 0.00153 -0.00153 D3 D4 D5 D6 D3 0.01486 D4 -0.00546 0.01486 D5 -0.00153 0.00153 0.01965 D6 0.00153 -0.00153 -0.01435 0.01965 ITU= 0 Eigenvalues --- 0.00530 0.00937 0.00942 0.06464 0.11873 Eigenvalues --- 0.16000 0.16000 0.22002 0.24067 0.33067 Eigenvalues --- 0.37241 0.37337 0.44388 0.54303 1.09400 Eigenvectors required to have negative eigenvalues: D5 D6 D1 D2 D4 1 -0.70711 -0.70711 0.00000 0.00000 -0.00000 D3 A4 A2 R4 R3 1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 RFO step: Lambda0=5.303199925D-03 Lambda=-1.25517667D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01928502 RMS(Int)= 0.00036153 Iteration 2 RMS(Cart)= 0.00033504 RMS(Int)= 0.00010970 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25094 0.00195 0.00000 0.00179 0.00179 2.25273 R2 2.75342 0.00044 0.00000 0.00118 0.00118 2.75459 R3 2.08934 -0.00007 0.00000 -0.00022 -0.00022 2.08912 R4 2.75485 0.00093 0.00000 0.00250 0.00250 2.75734 R5 1.92693 0.00058 0.00000 0.00130 0.00130 1.92823 R6 1.82457 0.00017 0.00000 0.00032 0.00032 1.82489 A1 2.11799 0.00221 0.00000 0.00978 0.00951 2.12749 A2 2.14058 -0.00061 0.00000 -0.00235 -0.00262 2.13795 A3 2.02415 -0.00162 0.00000 -0.00867 -0.00893 2.01522 A4 1.78234 0.00271 0.00000 0.01256 0.01253 1.79487 A5 1.89414 0.00007 0.00000 0.00455 0.00450 1.89864 A6 1.77824 -0.00028 0.00000 0.00411 0.00404 1.78229 A7 1.78323 0.00017 0.00000 0.00106 0.00106 1.78428 D1 1.88496 -0.00042 0.00000 -0.00532 -0.00533 1.87962 D2 -2.52888 0.00043 0.00000 0.00594 0.00597 -2.52290 D3 -1.22440 -0.00002 0.00000 0.03695 0.03692 -1.18748 D4 0.64495 0.00082 0.00000 0.04821 0.04823 0.69318 D5 -1.91876 0.00048 0.00000 -0.04071 -0.04068 -1.95944 D6 2.40674 -0.00036 0.00000 -0.05083 -0.05086 2.35588 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.045492 0.001800 NO RMS Displacement 0.019282 0.001200 NO Predicted change in Energy=-4.625996D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013466 -0.014733 -0.006579 2 6 0 -0.003173 -0.014189 1.185469 3 7 0 1.240823 0.007003 1.944957 4 8 0 1.269420 1.363188 2.482534 5 1 0 2.013862 1.755433 2.008717 6 1 0 1.120686 -0.555104 2.788030 7 1 0 -0.928593 0.044700 1.787378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192093 0.000000 3 N 2.319958 1.457668 0.000000 4 O 3.120921 2.280139 1.459124 0.000000 5 H 3.362285 2.806728 1.912763 0.965688 0.000000 6 H 3.064008 2.030726 1.020377 1.948151 2.596858 7 H 2.014764 1.105516 2.175458 2.655732 3.410812 6 7 6 H 0.000000 7 H 2.358095 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.620470 -0.350131 -0.189976 2 6 0 0.713062 0.226723 0.324742 3 7 0 -0.517121 0.527370 -0.397101 4 8 0 -1.476013 -0.398274 0.196828 5 1 0 -1.660258 -0.999945 -0.535702 6 1 0 -0.869738 1.431876 -0.082937 7 1 0 0.715818 0.503383 1.395077 --------------------------------------------------------------------- Rotational constants (GHZ): 26.3317414 5.1890007 4.8925468 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 117.9418180158 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= 4.45D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635209/Gau-167278.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999981 -0.006129 0.000123 0.000695 Ang= -0.71 deg. 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 canonical form, NReq=33243006. 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) = -245.114662696 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000270085 -0.002011298 0.000436228 2 6 0.000303829 0.004879185 -0.000164732 3 7 0.000341264 0.000168104 0.000362785 4 8 -0.000232903 -0.001377882 0.000065994 5 1 -0.000321403 -0.000161217 -0.000452482 6 1 -0.000124386 -0.000178779 -0.000400770 7 1 -0.000236487 -0.001318114 0.000152977 ------------------------------------------------------------------- Cartesian Forces: Max 0.004879185 RMS 0.001250272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001981458 RMS 0.000892885 Search for a saddle point. Step number 2 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.09437 R2 0.00041 0.37381 R3 -0.00015 -0.00016 0.33073 R4 0.00117 0.00127 -0.00046 0.37602 R5 0.00020 0.00022 -0.00008 0.00065 0.44398 R6 0.00007 0.00008 -0.00003 0.00024 0.00004 A1 0.00060 0.00072 -0.00028 0.00212 0.00031 A2 -0.00025 -0.00028 0.00011 -0.00083 -0.00013 A3 -0.00059 -0.00069 0.00027 -0.00205 -0.00030 A4 0.00103 0.00120 -0.00046 0.00350 0.00054 A5 0.00016 0.00020 -0.00008 0.00062 0.00007 A6 0.00005 0.00008 -0.00004 0.00027 0.00001 A7 0.00042 0.00046 -0.00017 0.00132 0.00023 D1 -0.00155 -0.00170 0.00063 -0.00486 -0.00085 D2 -0.00101 -0.00103 0.00036 -0.00286 -0.00058 D3 0.00231 0.00275 -0.00108 0.00815 0.00118 D4 0.00286 0.00343 -0.00135 0.01015 0.00145 D5 -0.00170 -0.00213 0.00086 -0.00639 -0.00082 D6 -0.00222 -0.00276 0.00111 -0.00828 -0.00108 R6 A1 A2 A3 A4 R6 0.54304 A1 0.00013 0.14729 A2 -0.00005 -0.07366 0.11677 A3 -0.00012 -0.07388 -0.04304 0.11724 A4 0.00021 0.00121 -0.00059 -0.00119 0.22156 A5 0.00003 0.00002 -0.00006 -0.00003 -0.03264 A6 0.00001 -0.00016 0.00002 0.00015 -0.05378 A7 0.00009 0.00076 -0.00030 -0.00073 0.00126 D1 -0.00031 -0.00235 0.00097 0.00250 -0.01519 D2 -0.00020 -0.00201 0.00073 0.00214 0.00707 D3 0.00048 0.00182 -0.00110 -0.00206 -0.00609 D4 0.00060 0.00216 -0.00135 -0.00241 0.01617 D5 -0.00036 -0.00071 0.00069 0.00078 0.00606 D6 -0.00047 -0.00108 0.00094 0.00115 -0.01170 A5 A6 A7 D1 D2 A5 0.07551 A6 -0.01920 0.05446 A7 0.00022 0.00009 0.16048 D1 0.00423 -0.01613 -0.00177 0.02137 D2 -0.00581 0.01531 -0.00106 -0.00145 0.01646 D3 0.00505 -0.01649 0.00292 -0.00017 -0.01922 D4 -0.00499 0.01495 0.00364 -0.02299 -0.00131 D5 0.03269 -0.00900 -0.00228 0.00633 0.00960 D6 -0.03175 0.01117 -0.00295 0.01175 0.00877 D3 D4 D5 D6 D3 0.02300 D4 0.00395 0.02563 D5 -0.00410 -0.00083 0.01724 D6 -0.00240 -0.00538 -0.01677 0.01737 ITU= 0 0 Eigenvalues --- -0.01281 0.00792 0.04803 0.06560 0.11876 Eigenvalues --- 0.15991 0.16089 0.22120 0.24354 0.33074 Eigenvalues --- 0.37324 0.37784 0.44401 0.54305 1.09440 Eigenvectors required to have negative eigenvalues: D6 D5 D2 D1 D4 1 -0.54684 -0.52645 0.44621 0.42002 0.16579 D3 A6 R4 A7 A5 1 0.13959 0.01986 -0.01896 -0.01490 0.01302 RFO step: Lambda0=5.859736225D-05 Lambda=-2.18646356D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02071913 RMS(Int)= 0.00077773 Iteration 2 RMS(Cart)= 0.00064686 RMS(Int)= 0.00005940 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00005940 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25273 -0.00044 0.00000 -0.00003 -0.00003 2.25269 R2 2.75459 -0.00053 0.00000 -0.00012 -0.00012 2.75448 R3 2.08912 0.00021 0.00000 0.00005 0.00005 2.08917 R4 2.75734 -0.00158 0.00000 -0.00035 -0.00035 2.75700 R5 1.92823 -0.00022 0.00000 -0.00004 -0.00004 1.92819 R6 1.82489 -0.00009 0.00000 -0.00001 -0.00001 1.82487 A1 2.12749 -0.00032 0.00000 0.00042 0.00027 2.12777 A2 2.13795 0.00021 0.00000 0.00080 0.00065 2.13860 A3 2.01522 0.00032 0.00000 0.00091 0.00076 2.01597 A4 1.79487 -0.00077 0.00000 -0.00036 -0.00036 1.79451 A5 1.89864 0.00004 0.00000 -0.00014 -0.00014 1.89850 A6 1.78229 0.00017 0.00000 -0.00012 -0.00012 1.78217 A7 1.78428 -0.00057 0.00000 -0.00029 -0.00029 1.78399 D1 1.87962 0.00198 0.00000 0.01521 0.01521 1.89484 D2 -2.52290 0.00186 0.00000 0.01488 0.01488 -2.50802 D3 -1.18748 -0.00119 0.00000 -0.01617 -0.01617 -1.20365 D4 0.69318 -0.00131 0.00000 -0.01650 -0.01651 0.67667 D5 -1.95944 0.00035 0.00000 0.07022 0.07022 -1.88923 D6 2.35588 0.00050 0.00000 0.07052 0.07052 2.42640 Item Value Threshold Converged? Maximum Force 0.001981 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.050792 0.001800 NO RMS Displacement 0.020713 0.001200 NO Predicted change in Energy=-8.058705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.004321 -0.010945 -0.004723 2 6 0 0.001524 -0.002186 1.187306 3 7 0 1.242588 0.001507 1.951740 4 8 0 1.282718 1.354043 2.497215 5 1 0 1.990586 1.761287 1.981839 6 1 0 1.113018 -0.564063 2.791065 7 1 0 -0.926555 0.046655 1.786062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192075 0.000000 3 N 2.320061 1.457606 0.000000 4 O 3.127196 2.279622 1.458940 0.000000 5 H 3.326693 2.774435 1.912390 0.965681 0.000000 6 H 3.061178 2.030558 1.020354 1.947890 2.613853 7 H 2.015128 1.105543 2.175930 2.663811 3.389396 6 7 6 H 0.000000 7 H 2.354329 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.622053 -0.347080 -0.188432 2 6 0 0.709703 0.221498 0.326717 3 7 0 -0.516967 0.526333 -0.399210 4 8 0 -1.481311 -0.393758 0.194071 5 1 0 -1.616403 -1.034058 -0.516074 6 1 0 -0.866359 1.432931 -0.087558 7 1 0 0.717378 0.514514 1.392695 --------------------------------------------------------------------- Rotational constants (GHZ): 26.4175960 5.1831679 4.8888036 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 117.9487218738 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= 4.45D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635209/Gau-167278.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002301 0.000748 -0.000554 Ang= 0.28 deg. 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 canonical form, NReq=33243006. 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) = -245.114739425 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000324317 -0.000606958 0.000222234 2 6 0.000034246 0.000695324 0.000438767 3 7 0.000190133 0.000998152 -0.000374590 4 8 -0.000573387 -0.001029727 -0.000039210 5 1 0.000172466 -0.000220401 0.000008021 6 1 -0.000012773 0.000094023 -0.000341101 7 1 -0.000135003 0.000069586 0.000085879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029727 RMS 0.000436312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181417 RMS 0.000423616 Search for a saddle point. Step number 3 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.09461 R2 0.00084 0.37437 R3 -0.00026 -0.00030 0.33076 R4 0.00204 0.00240 -0.00074 0.37833 R5 0.00048 0.00065 -0.00019 0.00151 0.44429 R6 0.00007 0.00011 -0.00004 0.00030 0.00005 A1 0.00149 0.00262 -0.00079 0.00598 0.00147 A2 -0.00052 -0.00076 0.00023 -0.00180 -0.00045 A3 -0.00123 -0.00217 0.00067 -0.00504 -0.00118 A4 0.00185 0.00325 -0.00103 0.00768 0.00173 A5 0.00056 0.00105 -0.00031 0.00234 0.00059 A6 0.00039 0.00083 -0.00024 0.00178 0.00046 A7 0.00071 0.00084 -0.00026 0.00208 0.00052 D1 -0.00138 -0.00048 0.00026 -0.00239 -0.00030 D2 0.00003 0.00217 -0.00055 0.00363 0.00116 D3 0.00336 0.00581 -0.00194 0.01434 0.00286 D4 0.00477 0.00846 -0.00275 0.02036 0.00431 D5 0.00049 0.00341 -0.00068 0.00483 0.00238 D6 -0.00084 0.00096 0.00007 -0.00074 0.00103 R6 A1 A2 A3 A4 R6 0.54304 A1 0.00008 0.15002 A2 -0.00005 -0.07466 0.11707 A3 -0.00007 -0.07567 -0.04232 0.11835 A4 0.00012 0.00324 -0.00151 -0.00234 0.22254 A5 0.00001 0.00124 -0.00050 -0.00083 -0.03173 A6 -0.00001 0.00084 -0.00036 -0.00050 -0.05306 A7 0.00010 0.00200 -0.00061 -0.00170 0.00260 D1 -0.00045 -0.00320 0.00077 0.00359 -0.01734 D2 -0.00040 -0.00046 -0.00044 0.00175 0.00645 D3 0.00030 0.00369 -0.00228 -0.00277 -0.00616 D4 0.00035 0.00643 -0.00349 -0.00461 0.01762 D5 -0.00061 0.00455 -0.00177 -0.00213 0.00841 D6 -0.00066 0.00189 -0.00062 -0.00032 -0.01087 A5 A6 A7 D1 D2 A5 0.07606 A6 -0.01875 0.05483 A7 0.00077 0.00058 0.16073 D1 0.00386 -0.01654 -0.00099 0.01735 D2 -0.00511 0.01577 0.00101 -0.00694 0.01147 D3 0.00589 -0.01589 0.00490 -0.00489 -0.02301 D4 -0.00308 0.01642 0.00690 -0.02918 -0.00460 D5 0.03505 -0.00716 0.00132 0.00029 0.00744 D6 -0.03042 0.01218 -0.00054 0.00693 0.00589 D3 D4 D5 D6 D3 0.02028 D4 0.00216 0.02675 D5 -0.00476 0.00238 0.02288 D6 -0.00414 -0.00518 -0.01505 0.01705 ITU= 0 0 0 Eigenvalues --- -0.01753 0.00180 0.04771 0.07031 0.11890 Eigenvalues --- 0.15964 0.16145 0.22486 0.24451 0.33080 Eigenvalues --- 0.37325 0.38285 0.44449 0.54304 1.09467 Eigenvectors required to have negative eigenvalues: D2 D1 D4 D3 D6 1 0.57313 0.55096 0.40994 0.38777 -0.16040 D5 R4 A7 R2 A6 1 -0.14537 -0.03554 -0.02577 -0.01525 0.01467 RFO step: Lambda0=3.654842609D-05 Lambda=-1.24817934D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01335083 RMS(Int)= 0.00010346 Iteration 2 RMS(Cart)= 0.00010330 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25269 -0.00022 0.00000 -0.00002 -0.00002 2.25268 R2 2.75448 -0.00058 0.00000 -0.00023 -0.00023 2.75424 R3 2.08917 0.00016 0.00000 0.00005 0.00005 2.08922 R4 2.75700 -0.00118 0.00000 -0.00031 -0.00031 2.75669 R5 1.92819 -0.00033 0.00000 -0.00015 -0.00015 1.92804 R6 1.82487 0.00003 0.00000 0.00003 0.00003 1.82490 A1 2.12777 -0.00048 0.00000 -0.00087 -0.00087 2.12690 A2 2.13860 0.00025 0.00000 0.00029 0.00028 2.13888 A3 2.01597 0.00025 0.00000 0.00071 0.00071 2.01668 A4 1.79451 -0.00016 0.00000 -0.00082 -0.00082 1.79369 A5 1.89850 -0.00022 0.00000 -0.00165 -0.00165 1.89686 A6 1.78217 -0.00017 0.00000 -0.00207 -0.00208 1.78009 A7 1.78399 -0.00038 0.00000 -0.00020 -0.00020 1.78380 D1 1.89484 0.00074 0.00000 -0.02238 -0.02238 1.87246 D2 -2.50802 0.00041 0.00000 -0.02561 -0.02561 -2.53363 D3 -1.20365 0.00023 0.00000 -0.02553 -0.02553 -1.22918 D4 0.67667 -0.00010 0.00000 -0.02876 -0.02876 0.64791 D5 -1.88923 -0.00034 0.00000 -0.01158 -0.01158 -1.90081 D6 2.42640 0.00000 0.00000 -0.00884 -0.00884 2.41756 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000424 0.000300 NO Maximum Displacement 0.037790 0.001800 NO RMS Displacement 0.013340 0.001200 NO Predicted change in Energy= 1.207138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.003609 0.003633 -0.003957 2 6 0 0.000485 -0.003068 1.188081 3 7 0 1.240957 0.001603 1.953237 4 8 0 1.283672 1.357386 2.489950 5 1 0 2.000198 1.756317 1.980039 6 1 0 1.106652 -0.556230 2.796885 7 1 0 -0.928797 0.026657 1.786271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192064 0.000000 3 N 2.319387 1.457483 0.000000 4 O 3.115977 2.278654 1.458778 0.000000 5 H 3.320148 2.778756 1.912116 0.965694 0.000000 6 H 3.064448 2.029247 1.020273 1.946142 2.610275 7 H 2.015296 1.105567 2.176313 2.676008 3.407092 6 7 6 H 0.000000 7 H 2.346092 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.616110 -0.356496 -0.183197 2 6 0 0.711196 0.233622 0.320698 3 7 0 -0.518608 0.522609 -0.406162 4 8 0 -1.475753 -0.395168 0.201778 5 1 0 -1.617220 -1.039359 -0.503609 6 1 0 -0.872423 1.429971 -0.102080 7 1 0 0.729862 0.562705 1.375987 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1700330 5.2098220 4.9029022 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 117.9950830724 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= 4.42D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635209/Gau-167278.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999956 0.009297 -0.000839 -0.000107 Ang= 1.07 deg. 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 canonical form, NReq=33243006. 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) = -245.114722565 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000180622 -0.000307587 0.000180687 2 6 0.000320252 0.000275193 0.000225985 3 7 -0.000437056 0.000900126 0.000038123 4 8 -0.000043256 -0.000641413 -0.000147306 5 1 0.000082802 -0.000100569 -0.000001345 6 1 0.000047312 -0.000076456 -0.000337588 7 1 -0.000150676 -0.000049294 0.000041443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900126 RMS 0.000308050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742893 RMS 0.000284754 Search for a saddle point. Step number 4 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.09545 R2 0.00259 0.37735 R3 -0.00073 -0.00107 0.33096 R4 0.00455 0.00684 -0.00189 0.38488 R5 0.00139 0.00235 -0.00064 0.00400 0.44522 R6 0.00007 0.00018 -0.00006 0.00038 0.00007 A1 0.00377 0.00839 -0.00237 0.01400 0.00423 A2 -0.00109 -0.00209 0.00059 -0.00367 -0.00110 A3 -0.00303 -0.00686 0.00196 -0.01153 -0.00340 A4 0.00229 0.00673 -0.00204 0.01203 0.00293 A5 0.00143 0.00301 -0.00084 0.00511 0.00158 A6 0.00049 0.00131 -0.00038 0.00239 0.00065 A7 0.00132 0.00194 -0.00055 0.00370 0.00113 D1 -0.00513 -0.01136 0.00327 -0.01737 -0.00525 D2 -0.00315 -0.00607 0.00170 -0.00794 -0.00277 D3 0.00214 0.00129 -0.00067 0.00816 0.00095 D4 0.00412 0.00658 -0.00223 0.01759 0.00343 D5 0.00222 0.00843 -0.00206 0.01171 0.00465 D6 -0.00020 0.00264 -0.00039 0.00162 0.00182 R6 A1 A2 A3 A4 R6 0.54303 A1 -0.00006 0.15489 A2 -0.00003 -0.07605 0.11745 A3 0.00005 -0.07937 -0.04124 0.12113 A4 -0.00019 0.00090 -0.00137 -0.00006 0.21354 A5 -0.00001 0.00348 -0.00108 -0.00259 -0.03169 A6 -0.00004 0.00073 -0.00038 -0.00037 -0.05402 A7 0.00012 0.00391 -0.00106 -0.00324 0.00355 D1 -0.00005 -0.00936 0.00287 0.00793 -0.00870 D2 -0.00018 -0.00702 0.00152 0.00664 0.01022 D3 0.00056 0.00302 -0.00172 -0.00263 0.00000 D4 0.00043 0.00536 -0.00308 -0.00391 0.01893 D5 -0.00079 0.00737 -0.00272 -0.00412 0.00437 D6 -0.00071 0.00314 -0.00101 -0.00123 -0.01174 A5 A6 A7 D1 D2 A5 0.07696 A6 -0.01869 0.05473 A7 0.00144 0.00071 0.16113 D1 0.00039 -0.01589 -0.00454 0.02192 D2 -0.00821 0.01592 -0.00177 0.00092 0.02011 D3 0.00493 -0.01536 0.00343 -0.00736 -0.02258 D4 -0.00368 0.01645 0.00620 -0.02837 -0.00339 D5 0.03665 -0.00747 0.00294 -0.00170 0.00389 D6 -0.02980 0.01215 0.00003 0.00558 0.00433 D3 D4 D5 D6 D3 0.01696 D4 0.00174 0.02671 D5 -0.00352 0.00207 0.02378 D6 -0.00404 -0.00529 -0.01442 0.01732 ITU= 0 0 0 0 Eigenvalues --- -0.00913 0.00258 0.04907 0.06720 0.11975 Eigenvalues --- 0.15925 0.16227 0.23150 0.23531 0.33099 Eigenvalues --- 0.37338 0.39630 0.44638 0.54303 1.09560 Eigenvectors required to have negative eigenvalues: D1 D3 D2 D4 D5 1 0.52925 0.50383 0.48999 0.46457 -0.05704 D6 A4 A6 A3 A1 1 -0.05208 -0.04691 -0.02247 -0.02158 0.01965 RFO step: Lambda0=4.794431652D-06 Lambda=-9.41458330D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01194062 RMS(Int)= 0.00012220 Iteration 2 RMS(Cart)= 0.00010535 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25268 -0.00018 0.00000 -0.00009 -0.00009 2.25259 R2 2.75424 -0.00053 0.00000 -0.00083 -0.00083 2.75341 R3 2.08922 0.00015 0.00000 0.00027 0.00027 2.08949 R4 2.75669 -0.00074 0.00000 -0.00063 -0.00063 2.75606 R5 1.92804 -0.00024 0.00000 -0.00021 -0.00021 1.92783 R6 1.82490 0.00002 0.00000 0.00001 0.00001 1.82491 A1 2.12690 -0.00030 0.00000 0.00004 0.00002 2.12692 A2 2.13888 0.00010 0.00000 -0.00008 -0.00010 2.13879 A3 2.01668 0.00020 0.00000 0.00047 0.00044 2.01712 A4 1.79369 0.00042 0.00000 0.00341 0.00340 1.79709 A5 1.89686 -0.00017 0.00000 0.00111 0.00110 1.89796 A6 1.78009 0.00003 0.00000 0.00384 0.00384 1.78393 A7 1.78380 -0.00018 0.00000 -0.00003 -0.00003 1.78376 D1 1.87246 0.00022 0.00000 -0.00981 -0.00981 1.86265 D2 -2.53363 0.00037 0.00000 -0.00371 -0.00371 -2.53733 D3 -1.22918 -0.00012 0.00000 -0.02169 -0.02169 -1.25087 D4 0.64791 0.00003 0.00000 -0.01559 -0.01559 0.63233 D5 -1.90081 -0.00009 0.00000 -0.02142 -0.02141 -1.92222 D6 2.41756 -0.00006 0.00000 -0.02500 -0.02501 2.39255 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.031935 0.001800 NO RMS Displacement 0.011908 0.001200 NO Predicted change in Energy=-2.315336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.006127 0.007238 -0.004229 2 6 0 -0.002635 -0.002315 1.187745 3 7 0 1.237005 0.006326 1.953378 4 8 0 1.284311 1.363915 2.484196 5 1 0 2.015019 1.752347 1.986441 6 1 0 1.104818 -0.550970 2.797580 7 1 0 -0.932832 0.009758 1.785393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192018 0.000000 3 N 2.318966 1.457044 0.000000 4 O 3.114171 2.281140 1.458442 0.000000 5 H 3.330646 2.790642 1.911803 0.965698 0.000000 6 H 3.065279 2.029543 1.020162 1.948644 2.606086 7 H 2.015325 1.105709 2.176332 2.690314 3.430286 6 7 6 H 0.000000 7 H 2.343279 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.614431 -0.362475 -0.179970 2 6 0 0.713325 0.239204 0.316918 3 7 0 -0.518714 0.517678 -0.409379 4 8 0 -1.475392 -0.394138 0.207396 5 1 0 -1.632235 -1.033789 -0.498876 6 1 0 -0.871609 1.429672 -0.118757 7 1 0 0.742579 0.598042 1.362372 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1305431 5.2104888 4.9006874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 117.9807959452 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= 4.44D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635209/Gau-167278.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999979 0.006472 -0.000624 0.000552 Ang= 0.75 deg. 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 canonical form, NReq=33243006. 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) = -245.114721872 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 0.000147531 0.000251869 0.000138200 2 6 0.000369611 -0.000858865 0.000411171 3 7 -0.000296005 0.001083543 -0.000215629 4 8 0.000128279 -0.000830296 -0.000064504 5 1 -0.000058058 -0.000067213 -0.000077535 6 1 -0.000163798 0.000202806 -0.000145230 7 1 -0.000127561 0.000218156 -0.000046471 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083543 RMS 0.000398496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884587 RMS 0.000318996 Search for a saddle point. Step number 5 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.09572 R2 0.00323 0.37779 R3 -0.00082 -0.00109 0.33096 R4 0.00559 0.00792 -0.00198 0.38712 R5 0.00169 0.00282 -0.00069 0.00483 0.44549 R6 0.00012 0.00031 -0.00008 0.00058 0.00013 A1 0.00478 0.01153 -0.00283 0.01884 0.00551 A2 -0.00128 -0.00275 0.00069 -0.00466 -0.00136 A3 -0.00384 -0.00934 0.00233 -0.01536 -0.00442 A4 0.00289 0.01132 -0.00278 0.01841 0.00430 A5 0.00200 0.00461 -0.00106 0.00761 0.00226 A6 0.00114 0.00365 -0.00071 0.00596 0.00154 A7 0.00154 0.00227 -0.00059 0.00430 0.00133 D1 -0.00641 -0.01784 0.00423 -0.02680 -0.00742 D2 -0.00325 -0.00746 0.00191 -0.00984 -0.00313 D3 0.00047 -0.00612 0.00018 -0.00313 -0.00159 D4 0.00363 0.00426 -0.00213 0.01383 0.00270 D5 0.00113 0.00403 -0.00129 0.00528 0.00301 D6 -0.00232 -0.00574 0.00097 -0.01076 -0.00130 R6 A1 A2 A3 A4 R6 0.54304 A1 0.00013 0.15792 A2 -0.00006 -0.07656 0.11753 A3 -0.00009 -0.08180 -0.04083 0.12307 A4 -0.00008 0.00062 -0.00108 0.00009 0.20514 A5 0.00010 0.00533 -0.00140 -0.00407 -0.03130 A6 0.00010 0.00256 -0.00063 -0.00184 -0.05493 A7 0.00016 0.00487 -0.00125 -0.00400 0.00461 D1 -0.00034 -0.01151 0.00299 0.00978 -0.00115 D2 -0.00022 -0.00661 0.00136 0.00640 0.01337 D3 0.00001 -0.00145 -0.00139 0.00113 0.00513 D4 0.00013 0.00345 -0.00302 -0.00225 0.01965 D5 -0.00092 0.00529 -0.00238 -0.00249 0.00839 D6 -0.00104 -0.00146 -0.00033 0.00245 -0.00518 A5 A6 A7 D1 D2 A5 0.07806 A6 -0.01751 0.05584 A7 0.00194 0.00138 0.16128 D1 -0.00141 -0.01655 -0.00620 0.01654 D2 -0.00816 0.01653 -0.00206 -0.00268 0.01852 D3 0.00178 -0.01827 0.00148 -0.00936 -0.02681 D4 -0.00496 0.01481 0.00561 -0.02859 -0.00561 D5 0.03515 -0.00821 0.00170 -0.00312 0.00281 D6 -0.03301 0.01005 -0.00232 0.00396 0.00200 D3 D4 D5 D6 D3 0.02302 D4 0.00557 0.02855 D5 -0.00304 0.00289 0.02365 D6 -0.00077 -0.00273 -0.01395 0.01989 ITU= 0 0 0 0 0 Eigenvalues --- -0.01676 0.00716 0.05613 0.06516 0.11983 Eigenvalues --- 0.15918 0.16264 0.22575 0.23588 0.33101 Eigenvalues --- 0.37335 0.40324 0.44754 0.54305 1.09594 Eigenvectors required to have negative eigenvalues: D1 D2 D3 D4 A4 1 -0.58159 -0.53351 -0.44923 -0.40114 0.08170 R4 R2 A3 A1 A5 1 -0.04079 -0.03846 0.03390 -0.03260 -0.02864 RFO step: Lambda0=2.872810726D-06 Lambda=-1.11654068D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00543493 RMS(Int)= 0.00002719 Iteration 2 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25259 -0.00014 0.00000 -0.00009 -0.00009 2.25249 R2 2.75341 -0.00059 0.00000 -0.00106 -0.00106 2.75235 R3 2.08949 0.00008 0.00000 0.00022 0.00022 2.08970 R4 2.75606 -0.00088 0.00000 -0.00189 -0.00189 2.75417 R5 1.92783 -0.00021 0.00000 -0.00037 -0.00037 1.92745 R6 1.82491 -0.00003 0.00000 -0.00002 -0.00002 1.82489 A1 2.12692 -0.00030 0.00000 -0.00100 -0.00101 2.12591 A2 2.13879 0.00004 0.00000 0.00020 0.00019 2.13898 A3 2.01712 0.00026 0.00000 0.00060 0.00059 2.01771 A4 1.79709 0.00050 0.00000 0.00058 0.00058 1.79767 A5 1.89796 -0.00022 0.00000 -0.00131 -0.00131 1.89665 A6 1.78393 -0.00016 0.00000 -0.00127 -0.00127 1.78266 A7 1.78376 -0.00016 0.00000 -0.00109 -0.00109 1.78267 D1 1.86265 -0.00022 0.00000 0.00434 0.00434 1.86700 D2 -2.53733 -0.00026 0.00000 0.00272 0.00272 -2.53461 D3 -1.25087 0.00023 0.00000 0.01224 0.01224 -1.23864 D4 0.63233 0.00018 0.00000 0.01061 0.01061 0.64294 D5 -1.92222 -0.00000 0.00000 0.00906 0.00906 -1.91316 D6 2.39255 0.00013 0.00000 0.01071 0.01071 2.40326 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.014970 0.001800 NO RMS Displacement 0.005441 0.001200 NO Predicted change in Energy=-4.146000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.004281 0.005059 -0.003613 2 6 0 -0.001320 -0.003267 1.188322 3 7 0 1.238281 0.005650 1.952948 4 8 0 1.284072 1.360808 2.487356 5 1 0 2.008468 1.753370 1.983668 6 1 0 1.105920 -0.553002 2.795986 7 1 0 -0.931580 0.017680 1.785838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191968 0.000000 3 N 2.317777 1.456483 0.000000 4 O 3.114937 2.280444 1.457443 0.000000 5 H 3.325212 2.785246 1.910145 0.965690 0.000000 6 H 3.062962 2.027997 1.019963 1.946705 2.606493 7 H 2.015484 1.105824 2.176320 2.684257 3.419889 6 7 6 H 0.000000 7 H 2.344671 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.614774 -0.360272 -0.180803 2 6 0 0.712558 0.237867 0.318221 3 7 0 -0.518188 0.517592 -0.408664 4 8 0 -1.475930 -0.393210 0.205591 5 1 0 -1.625393 -1.036295 -0.499150 6 1 0 -0.870495 1.428843 -0.115702 7 1 0 0.737102 0.584967 1.367871 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1962244 5.2105121 4.9039992 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.0232731679 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= 4.42D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635209/Gau-167278.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.001640 0.000298 -0.000131 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.114726570 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 -0.000035396 -0.000117429 -0.000107632 2 6 0.000199026 0.000114635 0.000222745 3 7 -0.000198840 0.000336713 0.000051109 4 8 0.000110634 -0.000331156 -0.000129818 5 1 -0.000025649 0.000076575 0.000044240 6 1 0.000011963 -0.000061059 -0.000033081 7 1 -0.000061738 -0.000018279 -0.000047562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336713 RMS 0.000145263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000265174 RMS 0.000102108 Search for a saddle point. Step number 6 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.09517 R2 0.00447 0.37490 R3 -0.00111 -0.00049 0.33083 R4 0.00780 0.00271 -0.00089 0.37777 R5 0.00184 0.00249 -0.00064 0.00423 0.44546 R6 0.00014 0.00016 -0.00005 0.00034 0.00009 A1 0.00453 0.01165 -0.00295 0.01917 0.00550 A2 -0.00088 -0.00377 0.00094 -0.00645 -0.00150 A3 -0.00389 -0.00853 0.00223 -0.01410 -0.00426 A4 0.00006 0.01689 -0.00407 0.02884 0.00486 A5 0.00245 0.00407 -0.00097 0.00650 0.00229 A6 0.00108 0.00434 -0.00083 0.00712 0.00172 A7 0.00141 0.00336 -0.00085 0.00588 0.00157 D1 -0.00579 -0.01683 0.00424 -0.02566 -0.00701 D2 -0.00374 -0.00353 0.00127 -0.00341 -0.00228 D3 -0.00139 -0.00405 -0.00020 0.00158 -0.00167 D4 0.00067 0.00925 -0.00316 0.02384 0.00305 D5 -0.00148 0.00548 -0.00175 0.00921 0.00251 D6 -0.00450 -0.00570 0.00086 -0.00932 -0.00206 R6 A1 A2 A3 A4 R6 0.54303 A1 0.00008 0.15782 A2 -0.00008 -0.07643 0.11723 A3 -0.00004 -0.08183 -0.04072 0.12308 A4 0.00017 0.00052 0.00112 -0.00190 0.19553 A5 0.00005 0.00545 -0.00174 -0.00387 -0.03006 A6 0.00013 0.00276 -0.00052 -0.00215 -0.05545 A7 0.00012 0.00437 -0.00116 -0.00345 0.00113 D1 -0.00027 -0.01155 0.00274 0.01026 -0.00338 D2 -0.00003 -0.00642 0.00205 0.00577 0.00693 D3 0.00028 -0.00090 -0.00001 -0.00083 0.00348 D4 0.00052 0.00422 -0.00070 -0.00532 0.01380 D5 -0.00078 0.00452 -0.00062 -0.00350 0.00549 D6 -0.00093 -0.00241 0.00106 0.00196 -0.00620 A5 A6 A7 D1 D2 A5 0.07802 A6 -0.01730 0.05616 A7 0.00241 0.00104 0.16234 D1 -0.00094 -0.01621 -0.00448 0.02004 D2 -0.00695 0.01709 -0.00203 0.00044 0.02000 D3 0.00229 -0.01758 -0.00197 -0.01190 -0.02910 D4 -0.00371 0.01571 0.00049 -0.03150 -0.00954 D5 0.03532 -0.00811 -0.00228 -0.00545 -0.00058 D6 -0.03325 0.00996 -0.00557 0.00171 -0.00087 D3 D4 D5 D6 D3 0.02489 D4 0.00770 0.02966 D5 -0.00167 0.00319 0.02267 D6 0.00030 -0.00228 -0.01426 0.02018 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01568 0.00700 0.06123 0.06540 0.11968 Eigenvalues --- 0.16000 0.16292 0.21268 0.23530 0.33102 Eigenvalues --- 0.37338 0.39618 0.44717 0.54304 1.09543 Eigenvectors required to have negative eigenvalues: D1 D2 D3 D4 D5 1 -0.56082 -0.52531 -0.46094 -0.42543 -0.06996 D6 A4 A1 A7 R2 1 -0.06919 0.05007 -0.03070 -0.02494 -0.02391 RFO step: Lambda0=5.718845554D-07 Lambda=-9.87708611D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200564 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25249 0.00011 0.00000 0.00008 0.00008 2.25257 R2 2.75235 -0.00012 0.00000 -0.00054 -0.00054 2.75182 R3 2.08970 0.00003 0.00000 0.00012 0.00012 2.08982 R4 2.75417 -0.00027 0.00000 -0.00087 -0.00087 2.75330 R5 1.92745 0.00000 0.00000 -0.00006 -0.00006 1.92740 R6 1.82489 -0.00001 0.00000 -0.00002 -0.00002 1.82487 A1 2.12591 0.00000 0.00000 -0.00007 -0.00007 2.12584 A2 2.13898 -0.00008 0.00000 -0.00047 -0.00047 2.13850 A3 2.01771 0.00008 0.00000 0.00057 0.00057 2.01829 A4 1.79767 0.00018 0.00000 0.00152 0.00152 1.79919 A5 1.89665 -0.00003 0.00000 -0.00005 -0.00005 1.89660 A6 1.78266 -0.00002 0.00000 0.00060 0.00059 1.78326 A7 1.78267 0.00017 0.00000 0.00092 0.00092 1.78360 D1 1.86700 0.00009 0.00000 -0.00322 -0.00322 1.86378 D2 -2.53461 0.00014 0.00000 -0.00192 -0.00192 -2.53653 D3 -1.23864 -0.00004 0.00000 -0.00420 -0.00420 -1.24284 D4 0.64294 0.00001 0.00000 -0.00290 -0.00290 0.64004 D5 -1.91316 0.00002 0.00000 0.00067 0.00068 -1.91249 D6 2.40326 -0.00000 0.00000 0.00002 0.00002 2.40328 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.005991 0.001800 NO RMS Displacement 0.002005 0.001200 NO Predicted change in Energy=-2.079041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.004083 0.006742 -0.003396 2 6 0 -0.001596 -0.003302 1.188570 3 7 0 1.237491 0.006218 1.953479 4 8 0 1.285411 1.361160 2.486987 5 1 0 2.009826 1.753289 1.983008 6 1 0 1.104997 -0.552317 2.796540 7 1 0 -0.932487 0.014509 1.785318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192010 0.000000 3 N 2.317513 1.456199 0.000000 4 O 3.114361 2.281234 1.456981 0.000000 5 H 3.324464 2.786139 1.910402 0.965680 0.000000 6 H 3.063045 2.027692 1.019934 1.946732 2.606985 7 H 2.015314 1.105885 2.176499 2.687913 3.423396 6 7 6 H 0.000000 7 H 2.344185 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.614141 -0.361924 -0.179686 2 6 0 0.713051 0.239910 0.317025 3 7 0 -0.518269 0.516023 -0.409698 4 8 0 -1.475992 -0.392527 0.206823 5 1 0 -1.625414 -1.038501 -0.495266 6 1 0 -0.870461 1.428463 -0.120426 7 1 0 0.740259 0.594026 1.364328 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1889933 5.2117223 4.9041027 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.0291107595 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= 4.43D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635209/Gau-167278.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002040 -0.000122 0.000079 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.114726931 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 8 -0.000027762 -0.000051948 -0.000100801 2 6 0.000096297 0.000095735 0.000149222 3 7 -0.000083443 0.000169638 0.000023293 4 8 0.000025534 -0.000186338 -0.000060597 5 1 -0.000005523 0.000008289 0.000010745 6 1 0.000016418 -0.000002976 0.000007871 7 1 -0.000021522 -0.000032400 -0.000029732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186338 RMS 0.000079467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182915 RMS 0.000057564 Search for a saddle point. Step number 7 out of a maximum of 29 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.09399 R2 0.00811 0.37150 R3 -0.00177 0.00002 0.33078 R4 0.01455 -0.00585 0.00053 0.35845 R5 0.00243 0.00251 -0.00065 0.00380 0.44563 R6 0.00027 -0.00010 0.00000 -0.00018 0.00006 A1 0.00490 0.01230 -0.00307 0.01999 0.00579 A2 0.00072 -0.00606 0.00125 -0.01169 -0.00177 A3 -0.00584 -0.00675 0.00201 -0.00949 -0.00424 A4 -0.00740 0.02345 -0.00486 0.04641 0.00495 A5 0.00342 0.00395 -0.00097 0.00553 0.00251 A6 0.00018 0.00459 -0.00070 0.00877 0.00174 A7 -0.00008 0.00568 -0.00107 0.01137 0.00206 D1 0.00279 -0.01820 0.00388 -0.03658 -0.00571 D2 0.00102 -0.00192 0.00075 -0.00545 -0.00086 D3 0.00542 -0.00844 -0.00010 -0.01288 -0.00171 D4 0.00366 0.00783 -0.00323 0.01825 0.00315 D5 -0.00630 0.00858 -0.00191 0.01918 0.00241 D6 -0.00765 -0.00460 0.00089 -0.00440 -0.00241 R6 A1 A2 A3 A4 R6 0.54302 A1 0.00008 0.15829 A2 -0.00021 -0.07647 0.11612 A3 0.00010 -0.08223 -0.03953 0.12221 A4 0.00077 -0.00012 0.00526 -0.00567 0.18558 A5 -0.00000 0.00584 -0.00210 -0.00385 -0.02982 A6 0.00023 0.00291 -0.00048 -0.00239 -0.05419 A7 0.00023 0.00452 -0.00062 -0.00416 -0.00255 D1 -0.00078 -0.00954 -0.00051 0.01200 -0.00360 D2 -0.00020 -0.00440 0.00045 0.00568 0.00411 D3 -0.00023 -0.00021 -0.00297 0.00178 0.00893 D4 0.00035 0.00493 -0.00201 -0.00454 0.01664 D5 -0.00038 0.00425 0.00159 -0.00564 0.00255 D6 -0.00070 -0.00292 0.00235 0.00105 -0.00682 A5 A6 A7 D1 D2 A5 0.07820 A6 -0.01747 0.05731 A7 0.00286 0.00156 0.16391 D1 0.00093 -0.01914 -0.00175 0.03209 D2 -0.00511 0.01594 -0.00008 0.00965 0.02730 D3 0.00288 -0.01970 -0.00163 -0.01026 -0.02744 D4 -0.00316 0.01538 0.00004 -0.03270 -0.00979 D5 0.03513 -0.00618 -0.00395 -0.00861 -0.00281 D6 -0.03363 0.01123 -0.00677 -0.00217 -0.00366 D3 D4 D5 D6 D3 0.02272 D4 0.00553 0.02845 D5 -0.00098 0.00482 0.02347 D6 -0.00046 -0.00196 -0.01311 0.02140 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00929 0.00854 0.05704 0.07272 0.12012 Eigenvalues --- 0.15746 0.16401 0.19909 0.23573 0.33104 Eigenvalues --- 0.37331 0.38582 0.44713 0.54303 1.09465 Eigenvectors required to have negative eigenvalues: D3 D1 D4 D2 D6 1 -0.51848 -0.49768 -0.46447 -0.44367 -0.18773 D5 A4 R4 A3 R2 1 -0.14951 0.08286 -0.05599 0.03404 -0.03230 RFO step: Lambda0=1.045544932D-09 Lambda=-3.42666426D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055559 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25257 0.00010 0.00000 0.00013 0.00013 2.25270 R2 2.75182 -0.00005 0.00000 -0.00023 -0.00023 2.75159 R3 2.08982 0.00000 0.00000 0.00002 0.00002 2.08984 R4 2.75330 -0.00018 0.00000 -0.00069 -0.00069 2.75261 R5 1.92740 0.00001 0.00000 0.00001 0.00001 1.92741 R6 1.82487 -0.00001 0.00000 -0.00001 -0.00001 1.82486 A1 2.12584 0.00002 0.00000 0.00017 0.00017 2.12601 A2 2.13850 -0.00005 0.00000 -0.00038 -0.00038 2.13812 A3 2.01829 0.00003 0.00000 0.00025 0.00025 2.01854 A4 1.79919 0.00007 0.00000 0.00074 0.00074 1.79993 A5 1.89660 0.00001 0.00000 0.00027 0.00027 1.89687 A6 1.78326 -0.00003 0.00000 0.00010 0.00010 1.78336 A7 1.78360 0.00002 0.00000 0.00029 0.00029 1.78389 D1 1.86378 0.00005 0.00000 0.00036 0.00036 1.86414 D2 -2.53653 0.00005 0.00000 0.00089 0.00089 -2.53564 D3 -1.24284 -0.00003 0.00000 -0.00084 -0.00084 -1.24368 D4 0.64004 -0.00003 0.00000 -0.00032 -0.00032 0.63972 D5 -1.91249 0.00001 0.00000 0.00171 0.00171 -1.91078 D6 2.40328 -0.00001 0.00000 0.00113 0.00113 2.40442 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000555 0.001200 YES Predicted change in Energy=-1.708112D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.192 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.4562 -DE/DX = 0.0 ! ! R3 R(2,7) 1.1059 -DE/DX = 0.0 ! ! R4 R(3,4) 1.457 -DE/DX = -0.0002 ! ! R5 R(3,6) 1.0199 -DE/DX = 0.0 ! ! R6 R(4,5) 0.9657 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.8015 -DE/DX = 0.0 ! ! A2 A(1,2,7) 122.5272 -DE/DX = 0.0 ! ! A3 A(3,2,7) 115.6395 -DE/DX = 0.0 ! ! A4 A(2,3,4) 103.0857 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 108.6672 -DE/DX = 0.0 ! ! A6 A(4,3,6) 102.1731 -DE/DX = 0.0 ! ! A7 A(3,4,5) 102.1925 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 106.7867 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) -145.3325 -DE/DX = 0.0001 ! ! D3 D(7,2,3,4) -71.2094 -DE/DX = 0.0 ! ! D4 D(7,2,3,6) 36.6714 -DE/DX = 0.0 ! ! D5 D(2,3,4,5) -109.5774 -DE/DX = 0.0 ! ! D6 D(6,3,4,5) 137.6979 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.004083 0.006742 -0.003396 2 6 0 -0.001596 -0.003302 1.188570 3 7 0 1.237491 0.006218 1.953479 4 8 0 1.285411 1.361160 2.486987 5 1 0 2.009826 1.753289 1.983008 6 1 0 1.104997 -0.552317 2.796540 7 1 0 -0.932487 0.014509 1.785318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192010 0.000000 3 N 2.317513 1.456199 0.000000 4 O 3.114361 2.281234 1.456981 0.000000 5 H 3.324464 2.786139 1.910402 0.965680 0.000000 6 H 3.063045 2.027692 1.019934 1.946732 2.606985 7 H 2.015314 1.105885 2.176499 2.687913 3.423396 6 7 6 H 0.000000 7 H 2.344185 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.614141 -0.361924 -0.179686 2 6 0 0.713051 0.239910 0.317025 3 7 0 -0.518269 0.516023 -0.409698 4 8 0 -1.475992 -0.392527 0.206823 5 1 0 -1.625414 -1.038501 -0.495266 6 1 0 -0.870461 1.428463 -0.120426 7 1 0 0.740259 0.594026 1.364328 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1889933 5.2117223 4.9041027 ********************************************************************** 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 -- -19.18514 -19.15479 -14.38508 -10.30572 -1.10651 Alpha occ. eigenvalues -- -1.07638 -0.86025 -0.62285 -0.55799 -0.53799 Alpha occ. eigenvalues -- -0.47947 -0.46502 -0.41652 -0.34595 -0.30817 Alpha occ. eigenvalues -- -0.28336 Alpha virt. eigenvalues -- -0.06942 -0.00054 0.02212 0.03240 0.04363 Alpha virt. eigenvalues -- 0.06869 0.09344 0.11078 0.12308 0.13998 Alpha virt. eigenvalues -- 0.15480 0.16950 0.20010 0.20330 0.21857 Alpha virt. eigenvalues -- 0.23408 0.24483 0.25524 0.27368 0.28301 Alpha virt. eigenvalues -- 0.29370 0.35923 0.42394 0.47192 0.50190 Alpha virt. eigenvalues -- 0.50888 0.55281 0.62255 0.64070 0.69038 Alpha virt. eigenvalues -- 0.70371 0.75286 0.76058 0.78958 0.83142 Alpha virt. eigenvalues -- 0.90399 0.95016 1.00620 1.02104 1.04171 Alpha virt. eigenvalues -- 1.05885 1.09661 1.10905 1.11567 1.19709 Alpha virt. eigenvalues -- 1.26141 1.33218 1.34956 1.40716 1.46743 Alpha virt. eigenvalues -- 1.49605 1.50681 1.59943 1.64035 1.66131 Alpha virt. eigenvalues -- 1.69642 1.80535 1.81297 1.85782 1.91305 Alpha virt. eigenvalues -- 1.96819 2.06264 2.12065 2.13453 2.24494 Alpha virt. eigenvalues -- 2.31055 2.34873 2.47428 2.52385 2.56230 Alpha virt. eigenvalues -- 2.61252 2.66390 2.77685 2.81245 2.93468 Alpha virt. eigenvalues -- 3.16557 3.25328 3.32985 3.35620 3.43488 Alpha virt. eigenvalues -- 3.65817 3.91291 4.04494 4.32003 4.71397 Alpha virt. eigenvalues -- 4.92915 4.93817 4.98565 5.01121 5.08283 Alpha virt. eigenvalues -- 5.13466 5.15861 5.24979 5.34949 5.66899 Alpha virt. eigenvalues -- 5.97449 6.76834 6.78815 6.80710 6.91125 Alpha virt. eigenvalues -- 6.94174 6.99263 7.00306 7.17336 7.17949 Alpha virt. eigenvalues -- 7.29818 24.01792 35.48403 49.88644 49.91954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.958346 0.446404 0.002236 -0.003210 -0.002150 -0.002056 2 C 0.446404 4.614743 0.279820 -0.031164 0.003707 -0.032815 3 N 0.002236 0.279820 6.606335 0.150938 -0.023479 0.363917 4 O -0.003210 -0.031164 0.150938 7.992654 0.257429 -0.076783 5 H -0.002150 0.003707 -0.023479 0.257429 0.461971 0.006946 6 H -0.002056 -0.032815 0.363917 -0.076783 0.006946 0.502221 7 H -0.066982 0.430640 -0.093687 0.018968 -0.002128 0.002083 7 1 O -0.066982 2 C 0.430640 3 N -0.093687 4 O 0.018968 5 H -0.002128 6 H 0.002083 7 H 0.606460 Mulliken charges: 1 1 O -0.332587 2 C 0.288665 3 N -0.286082 4 O -0.308833 5 H 0.297704 6 H 0.236486 7 H 0.104646 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.332587 2 C 0.393312 3 N -0.049596 4 O -0.011129 Electronic spatial extent (au): = 265.4784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5694 Y= 1.2472 Z= 0.7619 Tot= 2.1446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0537 YY= -19.3667 ZZ= -24.3289 XY= 2.4277 XZ= 3.0196 YZ= 2.0554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4706 YY= 4.2164 ZZ= -0.7458 XY= 2.4277 XZ= 3.0196 YZ= 2.0554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8019 YYY= 0.1251 ZZZ= 2.7709 XYY= -5.6889 XXY= -0.4863 XXZ= -3.0010 XZZ= 0.1529 YZZ= -1.1427 YYZ= -1.2340 XYZ= -2.4483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.1930 YYYY= -43.7342 ZZZZ= -45.5448 XXXY= 10.2527 XXXZ= 5.9430 YYYX= 1.3172 YYYZ= 1.9680 ZZZX= 0.8424 ZZZY= 3.2347 XXYY= -37.6092 XXZZ= -43.5530 YYZZ= -16.0378 XXYZ= 3.5377 YYXZ= 2.0236 ZZXY= 2.1541 N-N= 1.180291107595D+02 E-N=-8.126398355289D+02 KE= 2.443079885145D+02 B after Tr= 0.003297 -0.008688 -0.000774 Rot= 0.999999 -0.000044 0.000159 -0.001043 Ang= -0.12 deg. Final structure in terms of initial Z-matrix: O C,1,B1 N,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,3,B5,2,A4,4,D3,0 H,2,B6,1,A5,3,D4,0 Variables: B1=1.19201047 B2=1.45619856 B3=1.45698129 B4=0.96568048 B5=1.01993399 B6=1.10588512 A1=121.80154515 A2=103.08572662 A3=102.1925435 A4=108.6671793 A5=122.52715205 D1=106.78667504 D2=-109.57736321 D3=107.88083494 D4=177.85724927 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FTS\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18-J an-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom= Connectivity freq\\CH3O2N TS3-5\\0,1\O,-0.0040830502,0.0067419791,-0.0 03395979\C,-0.001596435,-0.0033024426,1.1885695787\N,1.2374905279,0.00 6217531,1.9534794433\O,1.2854105066,1.3611597231,2.486986522\H,2.00982 64815,1.753289203,1.9830075948\H,1.104997077,-0.5523165439,2.796539648 9\H,-0.9324865498,0.0145092345,1.7853176232\\Version=ES64L-G16RevC.01\ State=1-A\HF=-245.1147269\RMSD=8.436e-09\RMSF=7.947e-05\Dipole=0.03006 78,-0.0874845,0.8386475\Quadrupole=1.2555361,1.7045544,-2.9600905,2.15 59404,-1.0540199,-2.5783148\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 4 minutes 34.1 seconds. Elapsed time: 0 days 0 hours 4 minutes 33.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 07:07:04 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/635209/Gau-167278.chk" ------------ CH3O2N TS3-5 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0040830502,0.0067419791,-0.003395979 C,0,-0.001596435,-0.0033024426,1.1885695787 N,0,1.2374905279,0.006217531,1.9534794433 O,0,1.2854105066,1.3611597231,2.486986522 H,0,2.0098264815,1.753289203,1.9830075948 H,0,1.104997077,-0.5523165439,2.7965396489 H,0,-0.9324865498,0.0145092345,1.7853176232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.192 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4562 calculate D2E/DX2 analytically ! ! R3 R(2,7) 1.1059 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.457 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.0199 calculate D2E/DX2 analytically ! ! R6 R(4,5) 0.9657 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 121.8015 calculate D2E/DX2 analytically ! ! A2 A(1,2,7) 122.5272 calculate D2E/DX2 analytically ! ! A3 A(3,2,7) 115.6395 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 103.0857 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 108.6672 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 102.1731 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 102.1925 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) 106.7867 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,6) -145.3325 calculate D2E/DX2 analytically ! ! D3 D(7,2,3,4) -71.2094 calculate D2E/DX2 analytically ! ! D4 D(7,2,3,6) 36.6714 calculate D2E/DX2 analytically ! ! D5 D(2,3,4,5) -109.5774 calculate D2E/DX2 analytically ! ! D6 D(6,3,4,5) 137.6979 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.004083 0.006742 -0.003396 2 6 0 -0.001596 -0.003302 1.188570 3 7 0 1.237491 0.006218 1.953479 4 8 0 1.285411 1.361160 2.486987 5 1 0 2.009826 1.753289 1.983008 6 1 0 1.104997 -0.552317 2.796540 7 1 0 -0.932487 0.014509 1.785318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.192010 0.000000 3 N 2.317513 1.456199 0.000000 4 O 3.114361 2.281234 1.456981 0.000000 5 H 3.324464 2.786139 1.910402 0.965680 0.000000 6 H 3.063045 2.027692 1.019934 1.946732 2.606985 7 H 2.015314 1.105885 2.176499 2.687913 3.423396 6 7 6 H 0.000000 7 H 2.344185 0.000000 Stoichiometry CH3NO2 Framework group C1[X(CH3NO2)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.614141 -0.361924 -0.179686 2 6 0 0.713051 0.239910 0.317025 3 7 0 -0.518269 0.516023 -0.409698 4 8 0 -1.475992 -0.392527 0.206823 5 1 0 -1.625414 -1.038501 -0.495266 6 1 0 -0.870461 1.428463 -0.120426 7 1 0 0.740259 0.594026 1.364328 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1889933 5.2117223 4.9041027 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 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 118.0291107595 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= 4.43D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/635209/Gau-167278.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=33243006. 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) = -245.114726931 A.U. after 1 cycles NFock= 1 Conv=0.45D-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 0.17702991D+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 canonical form, NReq=33246312. 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= 2.76D+01 2.72D+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= 8.79D+00 6.57D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 1.09D-01 6.70D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 4.49D-04 4.32D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 1.55D-06 2.33D-04. 19 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 2.67D-09 7.70D-06. 5 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 2.63D-12 2.66D-07. 3 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 3.60D-15 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 132 with 24 vectors. Isotropic polarizability for W= 0.000000 30.84 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 -- -19.18514 -19.15479 -14.38508 -10.30572 -1.10651 Alpha occ. eigenvalues -- -1.07638 -0.86025 -0.62285 -0.55799 -0.53799 Alpha occ. eigenvalues -- -0.47947 -0.46502 -0.41652 -0.34595 -0.30817 Alpha occ. eigenvalues -- -0.28336 Alpha virt. eigenvalues -- -0.06942 -0.00054 0.02212 0.03240 0.04363 Alpha virt. eigenvalues -- 0.06869 0.09344 0.11078 0.12308 0.13998 Alpha virt. eigenvalues -- 0.15480 0.16950 0.20010 0.20330 0.21857 Alpha virt. eigenvalues -- 0.23408 0.24483 0.25524 0.27368 0.28301 Alpha virt. eigenvalues -- 0.29370 0.35923 0.42394 0.47192 0.50190 Alpha virt. eigenvalues -- 0.50888 0.55281 0.62255 0.64070 0.69038 Alpha virt. eigenvalues -- 0.70371 0.75286 0.76058 0.78958 0.83142 Alpha virt. eigenvalues -- 0.90399 0.95016 1.00620 1.02104 1.04171 Alpha virt. eigenvalues -- 1.05885 1.09661 1.10905 1.11567 1.19709 Alpha virt. eigenvalues -- 1.26141 1.33218 1.34956 1.40716 1.46743 Alpha virt. eigenvalues -- 1.49605 1.50681 1.59943 1.64035 1.66131 Alpha virt. eigenvalues -- 1.69642 1.80535 1.81297 1.85782 1.91305 Alpha virt. eigenvalues -- 1.96819 2.06264 2.12065 2.13453 2.24494 Alpha virt. eigenvalues -- 2.31055 2.34873 2.47428 2.52385 2.56230 Alpha virt. eigenvalues -- 2.61252 2.66390 2.77685 2.81245 2.93468 Alpha virt. eigenvalues -- 3.16557 3.25328 3.32985 3.35620 3.43488 Alpha virt. eigenvalues -- 3.65817 3.91291 4.04494 4.32003 4.71397 Alpha virt. eigenvalues -- 4.92915 4.93817 4.98565 5.01121 5.08283 Alpha virt. eigenvalues -- 5.13466 5.15861 5.24979 5.34949 5.66899 Alpha virt. eigenvalues -- 5.97449 6.76834 6.78815 6.80710 6.91125 Alpha virt. eigenvalues -- 6.94174 6.99263 7.00306 7.17336 7.17949 Alpha virt. eigenvalues -- 7.29818 24.01792 35.48403 49.88643 49.91954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.958346 0.446404 0.002236 -0.003210 -0.002150 -0.002056 2 C 0.446404 4.614743 0.279820 -0.031164 0.003707 -0.032815 3 N 0.002236 0.279820 6.606336 0.150938 -0.023479 0.363917 4 O -0.003210 -0.031164 0.150938 7.992654 0.257429 -0.076783 5 H -0.002150 0.003707 -0.023479 0.257429 0.461971 0.006946 6 H -0.002056 -0.032815 0.363917 -0.076783 0.006946 0.502221 7 H -0.066982 0.430640 -0.093687 0.018968 -0.002128 0.002083 7 1 O -0.066982 2 C 0.430640 3 N -0.093687 4 O 0.018968 5 H -0.002128 6 H 0.002083 7 H 0.606460 Mulliken charges: 1 1 O -0.332588 2 C 0.288666 3 N -0.286083 4 O -0.308833 5 H 0.297704 6 H 0.236487 7 H 0.104646 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.332588 2 C 0.393312 3 N -0.049596 4 O -0.011129 APT charges: 1 1 O -0.605832 2 C 0.887167 3 N -0.225306 4 O -0.418528 5 H 0.271166 6 H 0.144376 7 H -0.053044 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.605832 2 C 0.834123 3 N -0.080930 4 O -0.147362 Electronic spatial extent (au): = 265.4784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5694 Y= 1.2472 Z= 0.7619 Tot= 2.1446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0537 YY= -19.3667 ZZ= -24.3289 XY= 2.4277 XZ= 3.0196 YZ= 2.0554 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4706 YY= 4.2164 ZZ= -0.7458 XY= 2.4277 XZ= 3.0196 YZ= 2.0554 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.8019 YYY= 0.1251 ZZZ= 2.7709 XYY= -5.6889 XXY= -0.4863 XXZ= -3.0010 XZZ= 0.1529 YZZ= -1.1427 YYZ= -1.2340 XYZ= -2.4483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -235.1930 YYYY= -43.7342 ZZZZ= -45.5447 XXXY= 10.2527 XXXZ= 5.9430 YYYX= 1.3172 YYYZ= 1.9680 ZZZX= 0.8424 ZZZY= 3.2347 XXYY= -37.6092 XXZZ= -43.5530 YYZZ= -16.0378 XXYZ= 3.5377 YYXZ= 2.0236 ZZXY= 2.1541 N-N= 1.180291107595D+02 E-N=-8.126398452065D+02 KE= 2.443079928512D+02 Exact polarizability: 37.211 -0.996 27.610 -0.423 1.864 27.703 Approx polarizability: 50.932 -2.795 39.907 -4.327 3.535 37.386 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -225.8229 -2.0547 -0.0003 0.0003 0.0008 4.9578 Low frequencies --- 12.1631 290.6941 381.8486 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3793316 12.3036543 7.4134553 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 -- -225.8224 290.6941 381.8485 Red. masses -- 2.6120 2.4678 1.4248 Frc consts -- 0.0785 0.1229 0.1224 IR Inten -- 10.2637 9.6638 106.9655 Atom AN X Y Z X Y Z X Y Z 1 8 -0.12 -0.15 0.03 -0.12 -0.05 0.01 0.02 0.00 -0.04 2 6 0.07 0.19 -0.04 -0.12 -0.03 0.01 0.05 0.01 0.03 3 7 -0.02 0.09 0.10 -0.01 0.14 -0.10 0.02 -0.03 0.06 4 8 0.06 -0.11 -0.08 0.20 -0.01 0.04 -0.12 0.05 -0.05 5 1 0.10 0.00 -0.19 0.65 -0.36 0.26 0.73 -0.55 0.32 6 1 -0.14 -0.01 0.26 -0.09 0.08 -0.00 0.00 -0.03 0.01 7 1 0.41 0.73 -0.23 -0.32 -0.37 0.12 0.15 0.07 0.00 4 5 6 A A A Frequencies -- 597.4765 891.3410 927.9430 Red. masses -- 4.7259 8.3444 1.9064 Frc consts -- 0.9940 3.9060 0.9672 IR Inten -- 7.0404 35.0522 4.9322 Atom AN X Y Z X Y Z X Y Z 1 8 0.27 -0.07 0.15 0.05 0.05 0.05 -0.04 0.06 0.00 2 6 0.03 -0.08 -0.25 -0.23 -0.16 -0.18 -0.14 -0.09 -0.04 3 7 -0.23 0.21 -0.06 -0.23 -0.26 0.33 0.18 0.00 -0.04 4 8 -0.08 -0.04 0.05 0.31 0.27 -0.18 -0.03 -0.02 0.03 5 1 0.13 -0.15 0.10 0.16 0.04 0.08 0.01 -0.04 0.04 6 1 -0.07 0.02 0.76 0.18 -0.02 -0.01 0.38 -0.13 0.66 7 1 -0.17 -0.07 -0.24 0.01 0.48 -0.39 -0.02 0.51 -0.25 7 8 9 A A A Frequencies -- 1038.5932 1096.1375 1329.5175 Red. masses -- 2.9833 1.5500 1.2213 Frc consts -- 1.8960 1.0973 1.2720 IR Inten -- 84.4881 53.4831 95.5241 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.02 -0.05 -0.05 -0.02 0.01 -0.01 -0.00 -0.01 2 6 0.10 -0.12 0.26 0.07 0.14 -0.04 0.05 0.02 0.04 3 7 -0.16 -0.00 -0.18 0.01 -0.10 -0.01 -0.07 -0.06 -0.04 4 8 0.07 0.06 -0.04 0.02 0.05 -0.03 -0.01 0.00 0.04 5 1 -0.25 -0.17 0.25 -0.19 -0.10 0.16 0.55 0.42 -0.46 6 1 -0.15 -0.17 0.47 0.05 -0.30 0.69 0.47 0.12 0.12 7 1 0.41 0.48 0.05 -0.31 -0.43 0.17 -0.21 0.08 0.03 10 11 12 A A A Frequencies -- 1397.4758 1470.9563 1838.0462 Red. masses -- 1.1476 1.0939 9.5639 Frc consts -- 1.3205 1.3946 19.0370 IR Inten -- 2.3302 9.3051 210.9713 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.03 0.05 -0.02 0.00 0.00 -0.36 0.24 0.20 2 6 -0.04 0.01 -0.05 0.03 0.02 0.01 0.52 -0.35 -0.26 3 7 -0.01 -0.02 -0.04 -0.04 0.02 0.01 0.01 0.03 0.03 4 8 0.00 -0.00 0.01 0.01 -0.04 -0.03 -0.01 -0.00 -0.00 5 1 0.09 0.06 -0.07 -0.31 -0.31 0.27 0.03 -0.00 0.00 6 1 0.18 0.02 0.08 0.75 0.39 -0.11 -0.27 -0.04 -0.17 7 1 0.87 -0.41 0.07 -0.06 -0.00 0.02 -0.20 -0.02 -0.40 13 14 15 A A A Frequencies -- 2938.1184 3456.0482 3803.1050 Red. masses -- 1.0879 1.0740 1.0682 Frc consts -- 5.5330 7.5583 9.1028 IR Inten -- 81.1205 4.1259 73.9364 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.03 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 7 0.00 0.00 -0.00 0.03 -0.06 -0.02 0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 -0.05 5 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.15 0.66 0.73 6 1 -0.01 -0.02 -0.01 -0.36 0.89 0.27 -0.00 0.01 0.00 7 1 0.03 0.32 0.94 -0.00 0.00 0.01 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 -- 68.912202 346.284987 368.006407 X 0.999694 0.005966 0.024014 Y -0.010583 0.980343 0.197016 Z -0.022366 -0.197209 0.980106 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.25687 0.25012 0.23536 Rotational constants (GHZ): 26.18899 5.21172 4.90410 1 imaginary frequencies ignored. Zero-point vibrational energy 128343.2 (Joules/Mol) 30.67475 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 418.24 549.39 859.64 1282.44 1335.10 (Kelvin) 1494.30 1577.10 1912.88 2010.66 2116.38 2644.54 4227.30 4972.48 5471.82 Zero-point correction= 0.048883 (Hartree/Particle) Thermal correction to Energy= 0.052822 Thermal correction to Enthalpy= 0.053766 Thermal correction to Gibbs Free Energy= 0.022711 Sum of electronic and zero-point Energies= -245.065844 Sum of electronic and thermal Energies= -245.061905 Sum of electronic and thermal Enthalpies= -245.060961 Sum of electronic and thermal Free Energies= -245.092016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.146 12.140 65.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.689 Vibrational 31.369 6.178 3.427 Vibration 1 0.687 1.691 1.470 Vibration 2 0.751 1.509 1.032 Vibration 3 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.357775D-10 -10.446390 -24.053702 Total V=0 0.109235D+13 12.038361 27.719350 Vib (Bot) 0.569309D-22 -22.244652 -51.220203 Vib (Bot) 1 0.657601D+00 -0.182038 -0.419157 Vib (Bot) 2 0.472887D+00 -0.325242 -0.748898 Vib (Bot) 3 0.250565D+00 -0.601079 -1.384036 Vib (V=0) 0.173820D+01 0.240099 0.552848 Vib (V=0) 1 0.132610D+01 0.122576 0.282241 Vib (V=0) 2 0.118820D+01 0.074890 0.172441 Vib (V=0) 3 0.105927D+01 0.025007 0.057580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.335458D+05 4.525638 10.420667 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000027744 -0.000051994 -0.000100753 2 6 0.000096191 0.000095789 0.000149182 3 7 -0.000083430 0.000169569 0.000023245 4 8 0.000025454 -0.000186303 -0.000060495 5 1 -0.000005453 0.000008328 0.000010699 6 1 0.000016438 -0.000002977 0.000007874 7 1 -0.000021456 -0.000032411 -0.000029752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186303 RMS 0.000079441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000182833 RMS 0.000057548 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.90133 R2 0.06686 0.27632 R3 0.03188 0.00939 0.30614 R4 0.00228 0.01698 0.00217 0.29383 R5 0.00233 0.00078 0.00062 0.00286 0.42590 R6 -0.00228 0.00211 -0.00042 -0.00307 -0.00100 A1 0.02423 0.02189 -0.01311 0.00866 0.00941 A2 0.01899 -0.03155 0.00607 -0.00311 -0.00346 A3 -0.04317 0.00981 0.00707 -0.00585 -0.00596 A4 0.00406 0.02022 -0.00427 0.04337 0.00296 A5 0.00337 0.02100 0.00159 -0.01608 0.01291 A6 -0.00361 -0.00706 0.00024 0.02658 -0.00074 A7 0.00121 0.00040 0.00033 0.06872 0.00378 D1 0.00157 -0.00355 0.00125 -0.02536 -0.00342 D2 0.00049 0.00470 0.00024 0.01719 0.00159 D3 -0.00019 -0.00750 0.00014 -0.01581 -0.00301 D4 -0.00127 0.00076 -0.00087 0.02674 0.00199 D5 0.00012 0.01313 0.00007 0.00325 0.00840 D6 -0.00363 -0.01380 -0.00032 -0.00287 -0.00625 R6 A1 A2 A3 A4 R6 0.51868 A1 -0.00034 0.16505 A2 0.00074 -0.08585 0.11718 A3 -0.00039 -0.07908 -0.03141 0.11052 A4 0.00178 0.00899 0.00330 -0.01283 0.16753 A5 -0.00145 0.01356 -0.00606 -0.00725 -0.01933 A6 0.00059 -0.00814 0.00309 0.00511 -0.05195 A7 0.00226 -0.00116 0.00067 0.00041 0.00278 D1 -0.00002 0.00034 -0.00166 0.00262 -0.00720 D2 0.00089 -0.00007 0.00105 0.00023 0.00018 D3 -0.00044 -0.00143 -0.00179 0.00203 0.00971 D4 0.00047 -0.00183 0.00092 -0.00036 0.01709 D5 -0.00130 0.00825 -0.00264 -0.00551 0.00864 D6 -0.00053 -0.00657 0.00174 0.00481 -0.00821 A5 A6 A7 D1 D2 A5 0.07861 A6 -0.02949 0.06861 A7 -0.00802 0.01129 0.20907 D1 0.01022 -0.02091 -0.00560 0.02885 D2 -0.00315 0.02270 0.00533 0.00608 0.03031 D3 0.00213 -0.02270 -0.00330 -0.01173 -0.03207 D4 -0.01124 0.02091 0.00763 -0.03449 -0.00784 D5 0.03422 -0.01070 -0.00205 0.00024 0.00414 D6 -0.03408 0.01483 0.00182 -0.00124 -0.00030 D3 D4 D5 D6 D3 0.02555 D4 0.00521 0.03186 D5 -0.00308 0.00081 0.02238 D6 -0.00082 0.00012 -0.01373 0.02068 ITU= 0 Eigenvalues --- -0.00939 0.00738 0.05763 0.07374 0.11806 Eigenvalues --- 0.13388 0.16680 0.19714 0.22839 0.29635 Eigenvalues --- 0.31012 0.35726 0.42822 0.51876 0.91404 Eigenvectors required to have negative eigenvalues: D3 D1 D4 D2 A4 1 -0.53798 -0.51514 -0.47868 -0.45584 0.06953 D6 A6 A3 R2 R4 1 -0.03609 0.02376 0.02167 -0.02021 -0.01570 Angle between quadratic step and forces= 49.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078687 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25257 0.00010 0.00000 0.00016 0.00016 2.25273 R2 2.75182 -0.00005 0.00000 -0.00038 -0.00038 2.75144 R3 2.08982 0.00000 0.00000 0.00002 0.00002 2.08984 R4 2.75330 -0.00018 0.00000 -0.00092 -0.00092 2.75238 R5 1.92740 0.00001 0.00000 -0.00001 -0.00001 1.92739 R6 1.82487 -0.00001 0.00000 -0.00002 -0.00002 1.82485 A1 2.12584 0.00002 0.00000 0.00007 0.00007 2.12590 A2 2.13850 -0.00005 0.00000 -0.00043 -0.00043 2.13807 A3 2.01829 0.00003 0.00000 0.00041 0.00041 2.01869 A4 1.79919 0.00007 0.00000 0.00091 0.00091 1.80010 A5 1.89660 0.00001 0.00000 0.00016 0.00016 1.89676 A6 1.78326 -0.00003 0.00000 0.00029 0.00029 1.78354 A7 1.78360 0.00002 0.00000 0.00038 0.00038 1.78398 D1 1.86378 0.00005 0.00000 -0.00007 -0.00007 1.86371 D2 -2.53653 0.00005 0.00000 0.00070 0.00070 -2.53583 D3 -1.24284 -0.00003 0.00000 -0.00125 -0.00125 -1.24409 D4 0.64004 -0.00003 0.00000 -0.00048 -0.00048 0.63956 D5 -1.91249 0.00001 0.00000 -0.00046 -0.00046 -1.91295 D6 2.40328 -0.00001 0.00000 -0.00104 -0.00104 2.40224 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001917 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-2.007917D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1921 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.456 -DE/DX = 0.0 ! ! R3 R(2,7) 1.1059 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4565 -DE/DX = -0.0002 ! ! R5 R(3,6) 1.0199 -DE/DX = 0.0 ! ! R6 R(4,5) 0.9657 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.8053 -DE/DX = 0.0 ! ! A2 A(1,2,7) 122.5023 -DE/DX = 0.0 ! ! A3 A(3,2,7) 115.6627 -DE/DX = 0.0 ! ! A4 A(2,3,4) 103.1381 -DE/DX = 0.0001 ! ! A5 A(2,3,6) 108.6765 -DE/DX = 0.0 ! ! A6 A(4,3,6) 102.1896 -DE/DX = 0.0 ! ! A7 A(3,4,5) 102.2144 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 106.7826 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) -145.2924 -DE/DX = 0.0001 ! ! D3 D(7,2,3,4) -71.281 -DE/DX = 0.0 ! ! D4 D(7,2,3,6) 36.6439 -DE/DX = 0.0 ! ! D5 D(2,3,4,5) -109.6039 -DE/DX = 0.0 ! ! D6 D(6,3,4,5) 137.6383 -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 0.843735D+00 0.214456D+01 0.715348D+01 x 0.300668D-01 0.764222D-01 0.254917D+00 y -0.874855D-01 -0.222366D+00 -0.741733D+00 z 0.838648D+00 0.213163D+01 0.711035D+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 0.308414D+02 0.457022D+01 0.508505D+01 aniso 0.102576D+02 0.152002D+01 0.169125D+01 xx 0.300902D+02 0.445891D+01 0.496121D+01 yx 0.270233D+01 0.400444D+00 0.445554D+00 yy 0.274857D+02 0.407296D+01 0.453178D+01 zx 0.294421D+01 0.436287D+00 0.485435D+00 zy 0.218098D+01 0.323188D+00 0.359595D+00 zz 0.349482D+02 0.517878D+01 0.576217D+01 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00745863 0.01199208 -0.00797478 6 -0.08306610 0.22667897 2.23306954 7 2.20550111 0.39878972 3.75140146 8 2.26481684 3.05015825 4.49124148 1 3.66820448 3.69096581 3.51654908 1 1.89655572 -0.48626809 5.43546808 1 -1.88119647 0.37382535 3.28778406 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.843735D+00 0.214456D+01 0.715348D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.843735D+00 0.214456D+01 0.715348D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.308414D+02 0.457022D+01 0.508505D+01 aniso 0.102576D+02 0.152002D+01 0.169125D+01 xx 0.298964D+02 0.443019D+01 0.492925D+01 yx 0.289131D+01 0.428448D+00 0.476713D+00 yy 0.280269D+02 0.415316D+01 0.462101D+01 zx 0.248152D+01 0.367723D+00 0.409147D+00 zy 0.301353D+01 0.446559D+00 0.496864D+00 zz 0.346008D+02 0.512731D+01 0.570490D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\18- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N TS3-5\\0,1\O,-0.0040830502,0.0067419791,-0.003 395979\C,-0.001596435,-0.0033024426,1.1885695787\N,1.2374905279,0.0062 17531,1.9534794433\O,1.2854105066,1.3611597231,2.486986522\H,2.0098264 815,1.753289203,1.9830075948\H,1.104997077,-0.5523165439,2.7965396489\ 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70,-0.00001644,0.00000298,-0.00000787,0.00002146,0.00003241,0.00002975 \\\@ The archive entry for this job was punched. Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 3 minutes 47.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 47.2 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 18 07:10:51 2024.