Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634769/Gau-144387.inp" -scrdir="/scratch/webmo-5066/634769/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 144388. 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 9-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 TS? ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 H 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.19651 B2 1.42023 B3 1.01824 B4 1.10345 B5 1.09871 B6 2.49209 A1 121.94107 A2 114.7912 A3 121.74194 A4 126.34254 A5 148.28131 D1 -16.63645 D2 139.90883 D3 179.53487 D4 -29.71355 Add virtual bond connecting atoms O7 and H5 Dist= 2.54D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1965 estimate D2E/DX2 ! ! R2 R(1,3) 1.4202 estimate D2E/DX2 ! ! R3 R(1,6) 1.0987 estimate D2E/DX2 ! ! R4 R(3,4) 1.0182 estimate D2E/DX2 ! ! R5 R(3,5) 1.1034 estimate D2E/DX2 ! ! R6 R(5,7) 1.3449 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.9411 estimate D2E/DX2 ! ! A2 A(2,1,6) 126.3425 estimate D2E/DX2 ! ! A3 A(3,1,6) 111.715 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.7912 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.7419 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.1871 estimate D2E/DX2 ! ! A7 A(3,5,7) 75.8151 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -16.6364 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 139.9088 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 163.7668 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -39.6879 estimate D2E/DX2 ! ! D5 D(1,3,5,7) 103.5494 estimate D2E/DX2 ! ! D6 D(4,3,5,7) -100.9003 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.196513 3 7 0 1.205200 0.000000 -0.751370 4 1 0 2.036093 0.264653 -0.225651 5 1 0 1.318023 -0.604335 -1.667692 6 1 0 -0.884969 -0.007184 -0.651108 7 8 0 1.137940 0.649426 -2.119871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.196513 0.000000 3 N 1.420234 2.290580 0.000000 4 H 2.065584 2.497652 1.018237 0.000000 5 H 2.209887 3.210307 1.103447 1.830369 0.000000 6 H 1.098710 2.048639 2.092585 2.964374 2.498640 7 O 2.492090 3.565819 1.516269 2.131385 1.344921 6 7 6 H 0.000000 7 O 2.584678 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 6 0 0.702353 0.367643 0.104071 2 8 0 1.783788 -0.086373 -0.132594 3 7 0 -0.459639 -0.447279 0.156436 4 1 0 -0.357154 -1.365071 -0.272470 5 1 0 -1.242246 -0.294075 0.919096 6 1 0 0.469526 1.421360 0.310554 7 8 0 -1.767135 0.231734 -0.201988 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8755770 4.4329709 4.1748053 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 116.2094958891 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= 6.29D-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) = -245.048540727 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 -- -19.16831 -19.13194 -14.44235 -10.32720 -1.11695 Alpha occ. eigenvalues -- -1.05652 -0.84918 -0.67885 -0.59212 -0.54520 Alpha occ. eigenvalues -- -0.49909 -0.46545 -0.40701 -0.33205 -0.28793 Alpha occ. eigenvalues -- -0.27046 Alpha virt. eigenvalues -- -0.07880 -0.01168 0.00375 0.01541 0.04516 Alpha virt. eigenvalues -- 0.05260 0.07887 0.09378 0.11408 0.13632 Alpha virt. eigenvalues -- 0.14423 0.16721 0.18345 0.20069 0.20799 Alpha virt. eigenvalues -- 0.23373 0.23638 0.24767 0.27038 0.27513 Alpha virt. eigenvalues -- 0.30399 0.34445 0.39559 0.45091 0.47176 Alpha virt. eigenvalues -- 0.48721 0.56677 0.59703 0.62205 0.63655 Alpha virt. eigenvalues -- 0.65978 0.67765 0.76646 0.78783 0.85754 Alpha virt. eigenvalues -- 0.90406 0.98053 1.01168 1.01606 1.06176 Alpha virt. eigenvalues -- 1.07904 1.09524 1.12138 1.15330 1.19117 Alpha virt. eigenvalues -- 1.24980 1.30970 1.32861 1.43801 1.48925 Alpha virt. eigenvalues -- 1.50200 1.52162 1.55243 1.58657 1.62005 Alpha virt. eigenvalues -- 1.65055 1.73294 1.77132 1.84946 1.86403 Alpha virt. eigenvalues -- 2.00390 2.02267 2.06047 2.15508 2.23464 Alpha virt. eigenvalues -- 2.30450 2.41462 2.47348 2.50890 2.57594 Alpha virt. eigenvalues -- 2.60384 2.74589 2.76495 2.84296 2.99414 Alpha virt. eigenvalues -- 3.22359 3.26792 3.31491 3.36984 3.39795 Alpha virt. eigenvalues -- 3.66728 3.88505 3.94411 4.57524 4.81629 Alpha virt. eigenvalues -- 4.89735 4.92122 4.93251 4.98308 5.00429 Alpha virt. eigenvalues -- 5.11774 5.13245 5.17435 5.40417 5.76603 Alpha virt. eigenvalues -- 5.99841 6.74682 6.76742 6.79429 6.79809 Alpha virt. eigenvalues -- 6.94021 6.98383 7.04380 7.15909 7.18298 Alpha virt. eigenvalues -- 7.27784 24.00224 35.46040 49.90787 49.92036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.729362 0.392907 0.147656 -0.016580 0.010047 0.433950 2 O 0.392907 8.046919 -0.059291 0.019624 0.003692 -0.047656 3 N 0.147656 -0.059291 7.002565 0.232292 0.158597 -0.089039 4 H -0.016580 0.019624 0.232292 0.485616 0.009368 0.007805 5 H 0.010047 0.003692 0.158597 0.009368 0.364018 0.002909 6 H 0.433950 -0.047656 -0.089039 0.007805 0.002909 0.543197 7 O -0.008317 0.003738 -0.125463 -0.012650 0.111729 0.010006 7 1 C -0.008317 2 O 0.003738 3 N -0.125463 4 H -0.012650 5 H 0.111729 6 H 0.010006 7 O 8.457671 Mulliken charges: 1 1 C 0.310975 2 O -0.359934 3 N -0.267317 4 H 0.274525 5 H 0.339640 6 H 0.138826 7 O -0.436714 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.449801 2 O -0.359934 3 N 0.346847 7 O -0.436714 Electronic spatial extent (au): = 290.0222 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4479 Y= -0.9641 Z= 1.5608 Tot= 1.8884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4301 YY= -20.3906 ZZ= -22.3078 XY= 2.9331 XZ= -1.6305 YZ= 0.7025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7206 YY= 5.3189 ZZ= 3.4017 XY= 2.9331 XZ= -1.6305 YZ= 0.7025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1752 YYY= -3.3071 ZZZ= 1.2457 XYY= 0.3766 XXY= -1.2242 XXZ= 4.1499 XZZ= -0.4844 YZZ= -0.7777 YYZ= -0.6665 XYZ= 0.4101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.8202 YYYY= -40.7774 ZZZZ= -26.6977 XXXY= 0.1803 XXXZ= -2.7013 YYYX= 4.0008 YYYZ= 2.5857 ZZZX= -3.4174 ZZZY= 0.1483 XXYY= -54.3330 XXZZ= -48.2753 YYZZ= -12.7827 XXYZ= -1.5315 YYXZ= 0.3843 ZZXY= 0.8925 N-N= 1.162094958891D+02 E-N=-8.086629392864D+02 KE= 2.442417504271D+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 6 -0.000000780 0.000000010 0.000029882 2 8 0.000000426 0.000000802 -0.000033124 3 7 0.000000657 0.000001818 0.000003416 4 1 -0.000000033 -0.000001001 -0.000000803 5 1 0.000000510 0.000000068 -0.000003134 6 1 0.000000098 0.000000135 0.000000303 7 8 -0.000000880 -0.000001831 0.000003460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033124 RMS 0.000009844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033069 RMS 0.000007820 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 1.06595 R2 -0.00000 0.42425 R3 -0.00000 0.00000 0.33825 R4 -0.00000 0.00000 0.00000 0.44621 R5 -0.00000 0.00000 -0.00000 -0.00000 0.33304 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 0.16519 A1 -0.00000 0.14667 A2 0.00000 -0.07333 0.11666 A3 0.00000 -0.07333 -0.04333 0.11667 A4 -0.00000 -0.00000 0.00000 -0.00000 0.10126 A5 0.00000 0.00000 -0.00000 -0.00000 -0.05202 A6 -0.00000 0.00000 -0.00000 0.00000 -0.04980 A7 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D1 0.00000 0.00009 -0.00002 -0.00002 0.00543 D2 0.00000 0.00009 -0.00002 -0.00002 -0.00543 D3 0.00000 -0.00009 0.00002 0.00002 0.00543 D4 0.00000 -0.00009 0.00002 0.00002 -0.00543 D5 0.00000 0.00000 -0.00000 -0.00000 -0.01127 D6 0.00000 -0.00000 -0.00000 0.00000 0.01127 A5 A6 A7 D1 D2 A5 0.11035 A6 -0.05242 0.09845 A7 0.00000 -0.00000 0.25000 D1 -0.00012 -0.00684 -0.00000 0.00989 D2 0.00012 0.00684 -0.00000 0.00435 0.00989 D3 -0.00012 -0.00684 -0.00000 0.00277 -0.00277 D4 0.00012 0.00684 -0.00000 -0.00277 0.00277 D5 -0.00132 0.01056 0.00000 0.00146 -0.00146 D6 0.00132 -0.01056 0.00000 -0.00146 0.00146 D3 D4 D5 D6 D3 0.00989 D4 0.00435 0.00989 D5 0.00146 -0.00146 0.00521 D6 -0.00146 0.00146 -0.00291 0.00521 ITU= 0 Eigenvalues --- 0.00230 0.01424 0.01424 0.01440 0.15485 Eigenvalues --- 0.16000 0.16000 0.16519 0.22000 0.25000 Eigenvalues --- 0.33304 0.33825 0.42425 0.44621 1.06595 Eigenvectors required to have negative eigenvalues: D5 D6 D4 D3 D2 1 0.70711 0.70711 -0.00000 -0.00000 -0.00000 R6 R4 A4 D1 A7 1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=2.300012246D-03 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005820 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26108 -0.00003 0.00000 -0.00003 -0.00003 2.26105 R2 2.68385 -0.00000 0.00000 -0.00000 -0.00000 2.68385 R3 2.07626 -0.00000 0.00000 -0.00000 -0.00000 2.07626 R4 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 R5 2.08521 0.00000 0.00000 0.00000 0.00000 2.08522 R6 2.54153 -0.00000 0.00000 -0.00002 -0.00002 2.54152 A1 2.12827 -0.00000 0.00000 -0.00000 -0.00000 2.12827 A2 2.20509 0.00000 0.00000 0.00000 0.00000 2.20509 A3 1.94979 0.00000 0.00000 0.00000 0.00000 1.94980 A4 2.00348 0.00000 0.00000 0.00002 0.00002 2.00350 A5 2.12480 -0.00000 0.00000 0.00001 0.00001 2.12481 A6 2.08021 -0.00000 0.00000 0.00001 0.00001 2.08021 A7 1.32322 -0.00001 0.00000 -0.00003 -0.00003 1.32320 D1 -0.29036 0.00000 0.00000 0.00001 0.00001 -0.29035 D2 2.44187 0.00000 0.00000 0.00010 0.00010 2.44197 D3 2.85827 -0.00000 0.00000 -0.00003 -0.00003 2.85824 D4 -0.69268 0.00000 0.00000 0.00006 0.00006 -0.69263 D5 1.80728 -0.00000 0.00000 0.00006 0.00006 1.80734 D6 -1.76104 -0.00000 0.00000 0.00016 0.00016 -1.76089 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-4.194010D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1965 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4202 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0987 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0182 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1034 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3449 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9411 -DE/DX = 0.0 ! ! A2 A(2,1,6) 126.3425 -DE/DX = 0.0 ! ! A3 A(3,1,6) 111.715 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.7912 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7419 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.1871 -DE/DX = 0.0 ! ! A7 A(3,5,7) 75.8151 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -16.6364 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 139.9088 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 163.7668 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -39.6879 -DE/DX = 0.0 ! ! D5 D(1,3,5,7) 103.5494 -DE/DX = 0.0 ! ! D6 D(4,3,5,7) -100.9003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 8 0 0.000000 -0.000000 1.196513 3 7 0 1.205200 -0.000000 -0.751370 4 1 0 2.036093 0.264653 -0.225651 5 1 0 1.318023 -0.604335 -1.667692 6 1 0 -0.884969 -0.007184 -0.651108 7 8 0 1.137940 0.649426 -2.119871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.196513 0.000000 3 N 1.420234 2.290580 0.000000 4 H 2.065584 2.497652 1.018237 0.000000 5 H 2.209887 3.210307 1.103447 1.830369 0.000000 6 H 1.098710 2.048639 2.092585 2.964374 2.498640 7 O 2.492090 3.565819 1.516269 2.131385 1.344921 6 7 6 H 0.000000 7 O 2.584678 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 6 0 0.702353 0.367643 0.104071 2 8 0 1.783788 -0.086373 -0.132594 3 7 0 -0.459639 -0.447279 0.156436 4 1 0 -0.357154 -1.365071 -0.272470 5 1 0 -1.242246 -0.294075 0.919096 6 1 0 0.469526 1.421360 0.310554 7 8 0 -1.767135 0.231734 -0.201988 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8755770 4.4329709 4.1748053 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 H,1,B5,2,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 Variables: B1=1.19651265 B2=1.42023427 B3=1.01823656 B4=1.10344708 B5=1.09870977 B6=2.49209036 A1=121.9410727 A2=114.7912003 A3=121.7419406 A4=126.3425445 A5=148.2813147 D1=-16.63644866 D2=139.9088333 D3=179.5348703 D4=-29.71354997 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FTS\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09-J an-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom= Connectivity FREQ\\CH3O2N TS?\\0,1\C,0.,0.,0.\O,0.,0.,1.196512645\N,1. 2052003678,0.,-0.7513703754\H,2.0360934245,0.2646531911,-0.2256507688\ H,1.3180226151,-0.6043351663,-1.667692156\H,-0.8849688844,-0.007184374 8,-0.6511079902\O,1.1379398245,0.6494261323,-2.1198709871\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-245.0485407\RMSD=6.616e-09\RMSF=9.844e-06\ Dipole=0.2265729,-0.6838287,0.1817256\Quadrupole=3.8632649,1.7487274,- 5.6119923,-0.6024563,2.3915514,2.7770263\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 44.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 44.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 13:50:09 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-5066/634769/Gau-144388.chk" ---------- CH3O2N TS? ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. O,0,0.,0.,1.196512645 N,0,1.2052003678,0.,-0.7513703754 H,0,2.0360934245,0.2646531911,-0.2256507688 H,0,1.3180226151,-0.6043351663,-1.667692156 H,0,-0.8849688844,-0.0071843748,-0.6511079902 O,0,1.1379398245,0.6494261323,-2.1198709871 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1965 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4202 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0182 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.1034 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.3449 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.9411 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 126.3425 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 111.715 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.7912 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.7419 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 119.1871 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 75.8151 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -16.6364 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 139.9088 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 163.7668 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -39.6879 calculate D2E/DX2 analytically ! ! D5 D(1,3,5,7) 103.5494 calculate D2E/DX2 analytically ! ! D6 D(4,3,5,7) -100.9003 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 6 0 0.000000 -0.000000 0.000000 2 8 0 -0.000000 -0.000000 1.196513 3 7 0 1.205200 -0.000000 -0.751370 4 1 0 2.036093 0.264653 -0.225651 5 1 0 1.318023 -0.604335 -1.667692 6 1 0 -0.884969 -0.007184 -0.651108 7 8 0 1.137940 0.649426 -2.119871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.196513 0.000000 3 N 1.420234 2.290580 0.000000 4 H 2.065584 2.497652 1.018237 0.000000 5 H 2.209887 3.210307 1.103447 1.830369 0.000000 6 H 1.098710 2.048639 2.092585 2.964374 2.498640 7 O 2.492090 3.565819 1.516269 2.131385 1.344921 6 7 6 H 0.000000 7 O 2.584678 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 6 0 0.702353 0.367643 0.104071 2 8 0 1.783788 -0.086373 -0.132594 3 7 0 -0.459639 -0.447279 0.156436 4 1 0 -0.357154 -1.365071 -0.272470 5 1 0 -1.242246 -0.294075 0.919096 6 1 0 0.469526 1.421360 0.310554 7 8 0 -1.767135 0.231734 -0.201988 --------------------------------------------------------------------- Rotational constants (GHZ): 42.8755770 4.4329709 4.1748053 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 116.2094958891 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= 6.29D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634769/Gau-144388.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) = -245.048540727 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 0.12836314D+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= 5.30D+01 4.00D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 7.33D-15 4.17D-09 XBig12= 2.40D+01 9.30D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 5.11D-01 1.47D-01. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 3.28D-03 1.25D-02. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 7.80D-06 4.89D-04. 19 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 1.69D-08 2.32D-05. 5 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 2.65D-11 1.05D-06. 2 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 4.22D-14 4.73D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 131 with 24 vectors. Isotropic polarizability for W= 0.000000 32.81 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 -- -19.16831 -19.13193 -14.44235 -10.32720 -1.11695 Alpha occ. eigenvalues -- -1.05652 -0.84918 -0.67885 -0.59212 -0.54520 Alpha occ. eigenvalues -- -0.49909 -0.46545 -0.40701 -0.33205 -0.28793 Alpha occ. eigenvalues -- -0.27046 Alpha virt. eigenvalues -- -0.07880 -0.01168 0.00375 0.01541 0.04516 Alpha virt. eigenvalues -- 0.05260 0.07887 0.09378 0.11408 0.13632 Alpha virt. eigenvalues -- 0.14423 0.16721 0.18345 0.20069 0.20799 Alpha virt. eigenvalues -- 0.23373 0.23638 0.24767 0.27038 0.27513 Alpha virt. eigenvalues -- 0.30399 0.34445 0.39559 0.45091 0.47176 Alpha virt. eigenvalues -- 0.48721 0.56677 0.59703 0.62205 0.63655 Alpha virt. eigenvalues -- 0.65978 0.67765 0.76646 0.78783 0.85754 Alpha virt. eigenvalues -- 0.90406 0.98053 1.01168 1.01606 1.06176 Alpha virt. eigenvalues -- 1.07904 1.09524 1.12138 1.15330 1.19117 Alpha virt. eigenvalues -- 1.24980 1.30970 1.32861 1.43801 1.48925 Alpha virt. eigenvalues -- 1.50200 1.52162 1.55243 1.58657 1.62005 Alpha virt. eigenvalues -- 1.65055 1.73294 1.77132 1.84946 1.86403 Alpha virt. eigenvalues -- 2.00390 2.02267 2.06047 2.15508 2.23464 Alpha virt. eigenvalues -- 2.30450 2.41462 2.47348 2.50890 2.57594 Alpha virt. eigenvalues -- 2.60384 2.74589 2.76495 2.84296 2.99414 Alpha virt. eigenvalues -- 3.22359 3.26792 3.31491 3.36984 3.39795 Alpha virt. eigenvalues -- 3.66728 3.88505 3.94411 4.57524 4.81629 Alpha virt. eigenvalues -- 4.89735 4.92122 4.93251 4.98308 5.00429 Alpha virt. eigenvalues -- 5.11774 5.13245 5.17435 5.40417 5.76603 Alpha virt. eigenvalues -- 5.99841 6.74682 6.76742 6.79429 6.79809 Alpha virt. eigenvalues -- 6.94021 6.98383 7.04380 7.15909 7.18298 Alpha virt. eigenvalues -- 7.27784 24.00224 35.46040 49.90787 49.92036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.729362 0.392907 0.147656 -0.016580 0.010047 0.433950 2 O 0.392907 8.046919 -0.059291 0.019624 0.003692 -0.047656 3 N 0.147656 -0.059291 7.002566 0.232292 0.158597 -0.089039 4 H -0.016580 0.019624 0.232292 0.485616 0.009368 0.007805 5 H 0.010047 0.003692 0.158597 0.009368 0.364018 0.002909 6 H 0.433950 -0.047656 -0.089039 0.007805 0.002909 0.543197 7 O -0.008317 0.003738 -0.125463 -0.012650 0.111729 0.010006 7 1 C -0.008317 2 O 0.003738 3 N -0.125463 4 H -0.012650 5 H 0.111729 6 H 0.010006 7 O 8.457671 Mulliken charges: 1 1 C 0.310975 2 O -0.359934 3 N -0.267318 4 H 0.274525 5 H 0.339640 6 H 0.138826 7 O -0.436714 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.449801 2 O -0.359934 3 N 0.346847 7 O -0.436714 APT charges: 1 1 C 0.967054 2 O -0.701970 3 N -0.498703 4 H 0.183341 5 H 0.486850 6 H 0.026995 7 O -0.463568 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.994049 2 O -0.701970 3 N 0.171488 7 O -0.463568 Electronic spatial extent (au): = 290.0222 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4479 Y= -0.9641 Z= 1.5608 Tot= 1.8884 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4301 YY= -20.3906 ZZ= -22.3078 XY= 2.9331 XZ= -1.6305 YZ= 0.7025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7206 YY= 5.3189 ZZ= 3.4017 XY= 2.9331 XZ= -1.6305 YZ= 0.7025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1752 YYY= -3.3071 ZZZ= 1.2457 XYY= 0.3766 XXY= -1.2242 XXZ= 4.1499 XZZ= -0.4844 YZZ= -0.7777 YYZ= -0.6665 XYZ= 0.4101 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.8202 YYYY= -40.7774 ZZZZ= -26.6977 XXXY= 0.1803 XXXZ= -2.7013 YYYX= 4.0008 YYYZ= 2.5857 ZZZX= -3.4174 ZZZY= 0.1483 XXYY= -54.3330 XXZZ= -48.2753 YYZZ= -12.7827 XXYZ= -1.5315 YYXZ= 0.3843 ZZXY= 0.8925 N-N= 1.162094958891D+02 E-N=-8.086629391781D+02 KE= 2.442417501892D+02 Exact polarizability: 47.549 -2.935 28.809 0.310 0.490 22.084 Approx polarizability: 74.954 -9.737 39.634 0.503 0.044 31.209 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 ----1522.0205 -0.0010 -0.0007 -0.0006 2.4486 3.1220 Low frequencies --- 7.1572 143.1804 311.7816 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 19.0368299 8.4906797 38.0969573 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 -- -1522.0205 143.1803 311.7816 Red. masses -- 1.0938 5.1956 4.4835 Frc consts -- 1.4929 0.0628 0.2568 IR Inten -- 994.1026 27.2907 28.3799 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 0.05 -0.27 0.15 0.12 0.15 2 8 -0.01 0.00 -0.00 0.10 -0.06 0.27 0.00 -0.16 -0.07 3 7 -0.05 0.01 0.02 0.00 0.07 -0.27 0.05 0.28 -0.06 4 1 0.01 -0.01 0.05 -0.03 0.07 -0.28 0.22 0.27 0.02 5 1 0.80 -0.45 0.38 0.26 -0.14 0.02 0.02 0.08 -0.03 6 1 -0.00 0.00 -0.01 -0.03 0.13 -0.71 0.52 0.12 0.58 7 8 -0.01 0.02 -0.05 -0.14 -0.04 0.23 -0.20 -0.20 -0.04 4 5 6 A A A Frequencies -- 523.3539 696.3528 835.0387 Red. masses -- 4.5410 1.5273 4.6331 Frc consts -- 0.7328 0.4364 1.9034 IR Inten -- 7.8721 42.0037 3.8005 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.20 0.01 -0.07 -0.05 0.00 -0.05 0.06 0.02 2 8 0.29 0.14 -0.02 -0.04 0.01 0.01 -0.11 -0.05 0.02 3 7 -0.10 -0.06 0.02 -0.01 0.05 -0.13 0.37 -0.17 -0.01 4 1 -0.46 -0.27 0.40 -0.07 -0.26 0.51 0.52 -0.31 0.35 5 1 0.02 0.43 0.04 0.33 0.59 0.14 0.40 0.20 -0.16 6 1 0.04 -0.26 0.21 -0.06 -0.11 0.36 -0.13 0.03 0.05 7 8 -0.27 0.06 -0.04 0.09 -0.04 0.04 -0.23 0.15 -0.04 7 8 9 A A A Frequencies -- 1030.9767 1119.2446 1164.8493 Red. masses -- 1.7171 2.7316 1.3511 Frc consts -- 1.0753 2.0161 1.0802 IR Inten -- 17.9050 66.2538 86.2419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.21 0.14 0.25 0.00 0.07 0.09 0.08 2 8 -0.00 -0.01 0.06 0.00 -0.04 -0.01 -0.03 -0.02 -0.01 3 7 0.01 -0.05 0.09 -0.16 -0.17 -0.07 -0.00 -0.09 -0.00 4 1 -0.18 0.12 -0.30 0.23 -0.46 0.59 -0.50 0.08 -0.45 5 1 0.05 0.09 0.07 -0.25 -0.16 -0.10 0.26 0.58 0.13 6 1 0.20 -0.10 0.86 0.26 0.25 0.13 -0.07 0.14 -0.23 7 8 0.00 -0.00 -0.01 0.02 0.03 0.03 -0.00 -0.03 -0.01 10 11 12 A A A Frequencies -- 1328.0080 1395.1177 1809.3722 Red. masses -- 1.1407 1.1515 8.5403 Frc consts -- 1.1852 1.3205 16.4733 IR Inten -- 22.6698 15.4772 278.5303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.00 -0.02 -0.04 0.01 0.58 -0.23 -0.13 2 8 0.00 0.03 0.00 -0.05 0.04 0.01 -0.40 0.17 0.09 3 7 -0.06 -0.04 0.01 0.06 -0.00 -0.01 -0.02 0.03 0.01 4 1 0.63 0.13 -0.23 -0.53 -0.12 0.14 0.30 0.06 -0.00 5 1 0.11 0.35 0.12 -0.03 -0.22 -0.08 -0.08 0.05 -0.05 6 1 0.59 0.09 -0.12 0.76 0.14 -0.13 -0.24 -0.48 -0.02 7 8 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 13 14 15 A A A Frequencies -- 2781.6528 3038.1632 3493.7841 Red. masses -- 1.0615 1.0931 1.0785 Frc consts -- 4.8391 5.9446 7.7562 IR Inten -- 163.2487 17.2895 40.2417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.08 -0.02 0.00 -0.00 -0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 7 0.04 -0.00 -0.04 0.00 0.00 0.00 0.01 -0.07 -0.03 4 1 -0.01 -0.08 -0.03 0.01 -0.01 -0.00 -0.07 0.90 0.43 5 1 -0.42 -0.04 0.90 0.00 -0.01 -0.01 -0.02 -0.01 0.05 6 1 -0.00 0.01 -0.00 -0.19 0.96 0.19 0.00 0.01 0.00 7 8 -0.01 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 42.092523 407.117761 432.293504 X 0.999855 0.015385 -0.007263 Y -0.014803 0.997124 0.074327 Z 0.008386 -0.074208 0.997208 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.05770 0.21275 0.20036 Rotational constants (GHZ): 42.87558 4.43297 4.17481 1 imaginary frequencies ignored. Zero-point vibrational energy 117658.0 (Joules/Mol) 28.12093 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 206.00 448.58 752.99 1001.90 1201.43 (Kelvin) 1483.35 1610.34 1675.96 1910.71 2007.26 2603.28 4002.18 4371.24 5026.78 Zero-point correction= 0.044814 (Hartree/Particle) Thermal correction to Energy= 0.049191 Thermal correction to Enthalpy= 0.050136 Thermal correction to Gibbs Free Energy= 0.018204 Sum of electronic and zero-point Energies= -245.003727 Sum of electronic and thermal Energies= -244.999349 Sum of electronic and thermal Enthalpies= -244.998405 Sum of electronic and thermal Free Energies= -245.030337 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.868 13.257 67.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.520 Vibrational 29.091 7.296 5.441 Vibration 1 0.616 1.910 2.761 Vibration 2 0.700 1.651 1.353 Vibration 3 0.878 1.198 0.602 Q Log10(Q) Ln(Q) Total Bot 0.423470D-08 -8.373177 -19.279953 Total V=0 0.173623D+13 12.239608 28.182739 Vib (Bot) 0.733672D-20 -20.134498 -46.361396 Vib (Bot) 1 0.141890D+01 0.151953 0.349885 Vib (Bot) 2 0.605862D+00 -0.217626 -0.501103 Vib (Bot) 3 0.307472D+00 -0.512195 -1.179372 Vib (V=0) 0.300806D+01 0.478287 1.101296 Vib (V=0) 1 0.200442D+01 0.301989 0.695356 Vib (V=0) 2 0.128554D+01 0.109085 0.251177 Vib (V=0) 3 0.108697D+01 0.036219 0.083398 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.308104D+05 4.488697 10.335608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000799 0.000000010 0.000029890 2 8 0.000000422 0.000000802 -0.000033097 3 7 0.000000667 0.000001811 0.000003389 4 1 -0.000000011 -0.000001000 -0.000000784 5 1 0.000000507 0.000000093 -0.000003141 6 1 0.000000092 0.000000140 0.000000294 7 8 -0.000000878 -0.000001856 0.000003448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033097 RMS 0.000009840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033042 RMS 0.000007812 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 0.87590 R2 0.08516 0.30486 R3 0.02623 0.00873 0.32611 R4 0.00013 0.00293 -0.00006 0.43406 R5 -0.01148 0.03695 -0.00096 0.00484 0.19717 R6 0.01163 -0.00334 0.00223 0.00534 0.19773 A1 0.03015 0.01054 -0.01110 -0.00549 0.00426 A2 0.00960 -0.02856 -0.00089 0.00135 0.00070 A3 -0.03974 0.01802 0.01198 0.00415 -0.00491 A4 -0.00214 0.00950 0.00276 0.01084 -0.01279 A5 0.00498 -0.00003 -0.00123 -0.00599 -0.00179 A6 -0.00147 -0.01182 -0.00116 -0.00373 0.00771 A7 0.00477 0.05431 0.00060 0.01666 0.16145 D1 -0.00070 0.00634 -0.00035 -0.00054 0.01293 D2 0.00237 -0.00242 0.00041 0.00176 -0.00328 D3 -0.00172 0.00624 0.00008 -0.00198 0.00517 D4 0.00135 -0.00252 0.00085 0.00033 -0.01104 D5 -0.00028 0.00955 -0.00362 0.00084 0.00917 D6 0.00286 0.00536 -0.00194 0.00647 -0.01245 R6 A1 A2 A3 A4 R6 0.08186 A1 0.00771 0.16021 A2 -0.00261 -0.08145 0.11139 A3 -0.00515 -0.07876 -0.02995 0.10873 A4 -0.01250 -0.02189 0.00183 0.02007 0.07478 A5 0.00739 0.01527 -0.00210 -0.01319 -0.03785 A6 0.00417 0.00491 0.00058 -0.00549 -0.03297 A7 0.25912 0.02466 -0.00569 -0.01893 -0.04428 D1 -0.00577 0.00160 -0.00032 -0.00098 -0.00168 D2 -0.00757 -0.00226 0.00067 0.00186 0.00260 D3 0.00133 0.00192 0.00084 -0.00304 -0.00277 D4 -0.00047 -0.00194 0.00183 -0.00019 0.00151 D5 0.00642 0.01116 -0.00003 -0.01108 -0.02080 D6 0.00085 0.00127 0.00124 -0.00249 0.00776 A5 A6 A7 D1 D2 A5 0.06354 A6 -0.02337 0.05282 A7 0.00603 0.01936 0.68460 D1 0.00057 -0.00314 0.02110 0.02986 D2 -0.00061 0.00013 -0.02427 0.01800 0.02360 D3 0.00279 -0.00290 0.01572 -0.01320 -0.02148 D4 0.00161 0.00037 -0.02965 -0.02506 -0.01588 D5 0.01647 0.00094 0.03431 0.01037 0.00115 D6 0.01322 -0.01597 -0.02745 -0.00160 0.00753 D3 D4 D5 D6 D3 0.02608 D4 0.01780 0.02698 D5 0.00254 -0.00668 0.05702 D6 -0.00597 0.00316 0.04275 0.05800 ITU= 0 Eigenvalues --- -0.09451 0.00537 0.02522 0.06459 0.08439 Eigenvalues --- 0.09425 0.11104 0.13948 0.19386 0.24262 Eigenvalues --- 0.30038 0.32982 0.43469 0.86509 0.90127 Eigenvectors required to have negative eigenvalues: R6 R5 A7 D1 D6 1 0.83174 -0.48214 -0.19571 0.10566 -0.08406 R2 D4 D3 D5 A5 1 0.08306 -0.06763 0.04748 0.04550 -0.03846 Angle between quadratic step and forces= 77.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005874 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26108 -0.00003 0.00000 -0.00004 -0.00004 2.26104 R2 2.68385 -0.00000 0.00000 0.00001 0.00001 2.68386 R3 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 R4 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 R5 2.08521 0.00000 0.00000 -0.00000 -0.00000 2.08521 R6 2.54153 -0.00000 0.00000 0.00001 0.00001 2.54154 A1 2.12827 -0.00000 0.00000 0.00000 0.00000 2.12828 A2 2.20509 0.00000 0.00000 0.00001 0.00001 2.20510 A3 1.94979 0.00000 0.00000 -0.00001 -0.00001 1.94978 A4 2.00348 0.00000 0.00000 0.00001 0.00001 2.00349 A5 2.12480 -0.00000 0.00000 0.00001 0.00001 2.12481 A6 2.08021 -0.00000 0.00000 0.00001 0.00001 2.08022 A7 1.32322 -0.00001 0.00000 -0.00000 -0.00000 1.32322 D1 -0.29036 0.00000 0.00000 0.00008 0.00008 -0.29028 D2 2.44187 0.00000 0.00000 0.00015 0.00015 2.44202 D3 2.85827 -0.00000 0.00000 0.00006 0.00006 2.85833 D4 -0.69268 0.00000 0.00000 0.00013 0.00013 -0.69256 D5 1.80728 -0.00000 0.00000 -0.00006 -0.00006 1.80722 D6 -1.76104 -0.00000 0.00000 0.00001 0.00001 -1.76103 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-8.613328D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1965 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4202 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0987 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0182 -DE/DX = 0.0 ! ! R5 R(3,5) 1.1034 -DE/DX = 0.0 ! ! R6 R(5,7) 1.3449 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.9411 -DE/DX = 0.0 ! ! A2 A(2,1,6) 126.3425 -DE/DX = 0.0 ! ! A3 A(3,1,6) 111.715 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.7912 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.7419 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.1871 -DE/DX = 0.0 ! ! A7 A(3,5,7) 75.8151 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -16.6364 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 139.9088 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 163.7668 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -39.6879 -DE/DX = 0.0 ! ! D5 D(1,3,5,7) 103.5494 -DE/DX = 0.0 ! ! D6 D(4,3,5,7) -100.9003 -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 0.742954D+00 0.188840D+01 0.629903D+01 x 0.226573D+00 0.575891D+00 0.192097D+01 y -0.683829D+00 -0.173812D+01 -0.579774D+01 z 0.181725D+00 0.461899D+00 0.154073D+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 0.328141D+02 0.486255D+01 0.541031D+01 aniso 0.234371D+02 0.347302D+01 0.386425D+01 xx 0.297198D+02 0.440402D+01 0.490014D+01 yx 0.935435D+00 0.138617D+00 0.154232D+00 yy 0.228922D+02 0.339227D+01 0.377441D+01 zx -0.481216D+01 -0.713089D+00 -0.793418D+00 zy -0.451089D+01 -0.668445D+00 -0.743745D+00 zz 0.458302D+02 0.679134D+01 0.755638D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 8 -0.68954406 2.08114065 0.55305586 7 2.54032469 -0.79324594 0.34724995 1 3.80297811 0.63497505 0.60876759 1 3.00810765 -2.70363145 1.03986718 1 -1.17521522 -1.51399541 -0.79846413 8 3.48815572 -2.81031309 -1.45363658 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.742954D+00 0.188840D+01 0.629903D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.742954D+00 0.188840D+01 0.629903D+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 0.328141D+02 0.486255D+01 0.541031D+01 aniso 0.234371D+02 0.347302D+01 0.386425D+01 xx 0.345975D+02 0.512682D+01 0.570436D+01 yx -0.895416D+01 -0.132687D+01 -0.147634D+01 yy 0.381572D+02 0.565431D+01 0.629127D+01 zx -0.267332D+01 -0.396145D+00 -0.440771D+00 zy 0.738356D+01 0.109413D+01 0.121739D+01 zz 0.256876D+02 0.380651D+01 0.423531D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N TS?\\0,1\C,0.,0.,0.\O,0.,0.,1.196512645\N,1.20 52003678,0.,-0.7513703754\H,2.0360934245,0.2646531911,-0.2256507688\H, 1.3180226151,-0.6043351663,-1.667692156\H,-0.8849688844,-0.0071843748, -0.6511079902\O,1.1379398245,0.6494261323,-2.1198709871\\Version=ES64L 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00186,-0.00000345\\\@ The archive entry for this job was punched. The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 3 minutes 58.0 seconds. Elapsed time: 0 days 0 hours 3 minutes 57.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 13:54:07 2024.