Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634765/Gau-143968.inp" -scrdir="/scratch/webmo-5066/634765/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 143969. 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 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.55487 B2 1.19786 B3 1.08962 B4 1.01981 B5 1.02017 B6 1.42218 A1 120.52051 A2 107.70845 A3 114.36226 A4 124.23405 A5 70.40191 D1 -163.03076 D2 -1.04819 D3 146.76669 D4 -107.80609 Add virtual bond connecting atoms O7 and N1 Dist= 2.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5549 estimate D2E/DX2 ! ! R2 R(1,5) 1.0198 estimate D2E/DX2 ! ! R3 R(1,6) 1.0202 estimate D2E/DX2 ! ! R4 R(1,7) 1.4222 estimate D2E/DX2 ! ! R5 R(2,3) 1.1979 estimate D2E/DX2 ! ! R6 R(2,4) 1.0896 estimate D2E/DX2 ! ! A1 A(2,1,5) 114.3623 estimate D2E/DX2 ! ! A2 A(2,1,6) 124.234 estimate D2E/DX2 ! ! A3 A(2,1,7) 70.4019 estimate D2E/DX2 ! ! A4 A(5,1,6) 113.912 estimate D2E/DX2 ! ! A5 A(5,1,7) 112.6935 estimate D2E/DX2 ! ! A6 A(6,1,7) 113.3211 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.5205 estimate D2E/DX2 ! ! A8 A(1,2,4) 107.7085 estimate D2E/DX2 ! ! A9 A(3,2,4) 129.0816 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -1.0482 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -164.0789 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 146.7667 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -16.2641 estimate D2E/DX2 ! ! D5 D(7,1,2,3) -107.8061 estimate D2E/DX2 ! ! D6 D(7,1,2,4) 89.1632 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= 31 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 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.554874 3 8 0 1.031892 0.000000 2.163203 4 1 0 -0.992799 -0.302946 1.886308 5 1 0 0.928842 0.016994 -0.420674 6 1 0 -0.705479 -0.462238 -0.573924 7 8 0 -0.409704 1.275613 0.477029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.554874 0.000000 3 O 2.396716 1.197858 0.000000 4 H 2.153041 1.089621 2.065870 0.000000 5 H 1.019805 2.183078 2.585987 3.019476 0.000000 6 H 1.020173 2.289791 3.274749 2.482069 1.710016 7 O 1.422182 1.719534 2.559018 2.194976 2.044920 6 7 6 H 0.000000 7 O 2.052343 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 7 0 0.817547 0.628595 -0.021408 2 6 0 -0.509618 -0.053169 0.416158 3 8 0 -1.493126 0.039145 -0.261378 4 1 0 -0.425425 -0.292898 1.475741 5 1 0 0.763175 1.122156 -0.912163 6 1 0 1.503389 1.017809 0.625806 7 8 0 0.929843 -0.780172 -0.180680 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5111384 7.0056647 6.1116396 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 123.1838031095 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= 4.33D-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=33243020. 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) = -245.080228086 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0034 ********************************************************************** 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 -- -19.14987 -19.10945 -14.45666 -10.31701 -1.12010 Alpha occ. eigenvalues -- -1.04125 -0.84105 -0.66292 -0.61368 -0.52840 Alpha occ. eigenvalues -- -0.46386 -0.44820 -0.41979 -0.30042 -0.29455 Alpha occ. eigenvalues -- -0.27226 Alpha virt. eigenvalues -- -0.02480 0.00436 0.01339 0.03341 0.04021 Alpha virt. eigenvalues -- 0.06480 0.08262 0.08862 0.11058 0.13493 Alpha virt. eigenvalues -- 0.15406 0.17930 0.18930 0.19802 0.20316 Alpha virt. eigenvalues -- 0.23963 0.24908 0.26748 0.27642 0.28594 Alpha virt. eigenvalues -- 0.29786 0.35558 0.40705 0.46010 0.48953 Alpha virt. eigenvalues -- 0.54141 0.58284 0.59440 0.60931 0.64108 Alpha virt. eigenvalues -- 0.70393 0.72408 0.75334 0.77991 0.88418 Alpha virt. eigenvalues -- 0.94441 1.01263 1.02731 1.04673 1.06591 Alpha virt. eigenvalues -- 1.07870 1.09187 1.14225 1.15791 1.20429 Alpha virt. eigenvalues -- 1.27775 1.34867 1.40570 1.46251 1.48595 Alpha virt. eigenvalues -- 1.54179 1.56996 1.58232 1.60992 1.63880 Alpha virt. eigenvalues -- 1.72112 1.75195 1.81625 1.85693 1.91467 Alpha virt. eigenvalues -- 2.04804 2.10625 2.18748 2.22404 2.29184 Alpha virt. eigenvalues -- 2.32866 2.35835 2.47695 2.52037 2.58887 Alpha virt. eigenvalues -- 2.61527 2.74260 2.79613 2.92456 3.01460 Alpha virt. eigenvalues -- 3.20758 3.29111 3.35428 3.41633 3.55172 Alpha virt. eigenvalues -- 3.75960 3.92782 4.06982 4.60048 4.63241 Alpha virt. eigenvalues -- 4.86343 4.89118 4.94996 4.97210 5.04857 Alpha virt. eigenvalues -- 5.08139 5.16879 5.22226 5.34502 5.69666 Alpha virt. eigenvalues -- 6.02234 6.78779 6.81511 6.85549 6.88473 Alpha virt. eigenvalues -- 6.99619 7.10936 7.17030 7.22473 7.25385 Alpha virt. eigenvalues -- 7.29461 24.00804 35.50816 49.92109 50.00176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.010760 -0.031737 -0.102081 -0.051353 0.229635 0.249114 2 C -0.031737 4.636334 0.440064 0.460868 0.028872 0.030687 3 O -0.102081 0.440064 8.144824 -0.054791 0.017759 0.009268 4 H -0.051353 0.460868 -0.054791 0.571796 0.003183 0.002285 5 H 0.229635 0.028872 0.017759 0.003183 0.508396 -0.035496 6 H 0.249114 0.030687 0.009268 0.002285 -0.035496 0.540791 7 O -0.126630 0.126780 0.003328 -0.054594 -0.015677 -0.041288 7 1 N -0.126630 2 C 0.126780 3 O 0.003328 4 H -0.054594 5 H -0.015677 6 H -0.041288 7 O 8.410709 Mulliken charges: 1 1 N -0.177707 2 C 0.308133 3 O -0.458370 4 H 0.122606 5 H 0.263327 6 H 0.244638 7 O -0.302628 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.330258 2 C 0.430739 3 O -0.458370 7 O -0.302628 Electronic spatial extent (au): = 228.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0073 Y= 3.3499 Z= 1.7311 Tot= 4.8231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0945 YY= -22.0883 ZZ= -20.9590 XY= 4.8185 XZ= -0.8467 YZ= -1.2251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7139 YY= 1.2923 ZZ= 2.4216 XY= 4.8185 XZ= -0.8467 YZ= -1.2251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2239 YYY= 3.8530 ZZZ= 0.8868 XYY= 2.1957 XXY= 5.4691 XXZ= 3.0284 XZZ= 1.7530 YZZ= 2.3062 YYZ= -0.9145 XYZ= 0.2398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.7501 YYYY= -57.7813 ZZZZ= -38.9508 XXXY= 8.9530 XXXZ= 2.2216 YYYX= 5.0886 YYYZ= -1.1590 ZZZX= -0.9450 ZZZY= -2.6890 XXYY= -36.6378 XXZZ= -33.6119 YYZZ= -15.6938 XXYZ= 1.3758 YYXZ= 0.1689 ZZXY= 3.5043 N-N= 1.231838031095D+02 E-N=-8.229372565918D+02 KE= 2.442600361464D+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 7 0.000001387 -0.000009650 0.000031133 2 6 0.000024779 -0.000013888 -0.000013450 3 8 -0.000033164 0.000010425 -0.000027154 4 1 0.000003240 0.000005355 -0.000005139 5 1 -0.000003670 -0.000003848 -0.000001355 6 1 0.000006045 -0.000002560 0.000001022 7 8 0.000001383 0.000014165 0.000014943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033164 RMS 0.000014742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045761 RMS 0.000015451 Search for a saddle point. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00629 0.04226 0.08349 0.16000 Eigenvalues --- 0.16000 0.16000 0.22183 0.22827 0.27241 Eigenvalues --- 0.34856 0.42133 0.44310 0.44369 1.05907 Eigenvectors required to have negative eigenvalues: D1 D3 D5 D2 D4 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D6 A9 A8 R4 A5 1 -0.40825 -0.00000 -0.00000 0.00000 -0.00000 RFO step: Lambda0=2.300010445D-03 Lambda=-2.88162730D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040073 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93829 -0.00005 0.00000 -0.00017 -0.00017 2.93812 R2 1.92715 -0.00000 0.00000 -0.00001 -0.00001 1.92715 R3 1.92785 -0.00000 0.00000 -0.00001 -0.00001 1.92784 R4 2.68753 0.00002 0.00000 0.00004 0.00004 2.68758 R5 2.26362 -0.00004 0.00000 -0.00004 -0.00004 2.26358 R6 2.05909 -0.00001 0.00000 -0.00002 -0.00002 2.05907 A1 1.99600 0.00000 0.00000 0.00001 0.00001 1.99601 A2 2.16829 -0.00000 0.00000 -0.00001 -0.00001 2.16828 A3 1.22875 -0.00002 0.00000 -0.00008 -0.00008 1.22867 A4 1.98814 -0.00000 0.00000 -0.00002 -0.00002 1.98812 A5 1.96687 0.00000 0.00000 0.00001 0.00001 1.96688 A6 1.97783 0.00001 0.00000 0.00009 0.00009 1.97791 A7 2.10348 -0.00001 0.00000 0.00006 0.00006 2.10354 A8 1.87987 -0.00000 0.00000 0.00014 0.00014 1.88001 A9 2.25290 0.00001 0.00000 0.00020 0.00020 2.25310 D1 -0.01829 0.00000 0.00000 -0.00001 -0.00001 -0.01830 D2 -2.86372 -0.00000 0.00000 -0.00127 -0.00127 -2.86498 D3 2.56156 0.00000 0.00000 -0.00005 -0.00005 2.56151 D4 -0.28386 -0.00000 0.00000 -0.00131 -0.00131 -0.28517 D5 -1.88157 0.00001 0.00000 0.00001 0.00001 -1.88156 D6 1.55619 0.00000 0.00000 -0.00125 -0.00125 1.55495 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-3.813418D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5549 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0198 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0202 -DE/DX = 0.0 ! ! R4 R(1,7) 1.4222 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1979 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,5) 114.3623 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.234 -DE/DX = 0.0 ! ! A3 A(2,1,7) 70.4019 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.912 -DE/DX = 0.0 ! ! A5 A(5,1,7) 112.6935 -DE/DX = 0.0 ! ! A6 A(6,1,7) 113.3211 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5205 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.7085 -DE/DX = 0.0 ! ! A9 A(3,2,4) 129.0816 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -1.0482 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -164.0789 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 146.7667 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -16.2641 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -107.8061 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 89.1632 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.554874 3 8 0 1.031892 -0.000000 2.163203 4 1 0 -0.992799 -0.302946 1.886308 5 1 0 0.928842 0.016994 -0.420674 6 1 0 -0.705479 -0.462238 -0.573924 7 8 0 -0.409704 1.275613 0.477029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.554874 0.000000 3 O 2.396716 1.197858 0.000000 4 H 2.153041 1.089621 2.065870 0.000000 5 H 1.019805 2.183078 2.585987 3.019476 0.000000 6 H 1.020173 2.289791 3.274749 2.482069 1.710016 7 O 1.422182 1.719534 2.559018 2.194976 2.044920 6 7 6 H 0.000000 7 O 2.052343 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 7 0 0.817547 0.628595 -0.021408 2 6 0 -0.509618 -0.053169 0.416158 3 8 0 -1.493126 0.039145 -0.261378 4 1 0 -0.425425 -0.292898 1.475741 5 1 0 0.763175 1.122156 -0.912163 6 1 0 1.503389 1.017809 0.625806 7 8 0 0.929843 -0.780172 -0.180680 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5111384 7.0056647 6.1116396 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 Variables: B1=1.55487398 B2=1.19785846 B3=1.08962131 B4=1.01980549 B5=1.0201729 B6=1.42218227 A1=120.5205132 A2=107.7084504 A3=114.362261 A4=124.234047 A5=70.40191239 D1=-163.0307552 D2=-1.04818704 D3=146.7666878 D4=-107.8060948 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\\0,1\N,0.,0.,0.\C,0.,0.,1.55487398\O,1.03189 20507,0.,2.1632025823\H,-0.9927988474,-0.3029464375,1.8863079748\H,0.9 288420326,0.0169944246,-0.4206743558\H,-0.7054787206,-0.4622383739,-0. 5739235214\O,-0.4097042264,1.275613038,0.4770285576\\Version=ES64L-G16 RevC.01\State=1-A\HF=-245.0802281\RMSD=4.279e-09\RMSF=1.474e-05\Dipole =-0.6339433,-1.1179217,-1.3961103\Quadrupole=-0.2908561,-1.2334685,1.5 243246,1.9762911,-2.7608252,2.5419788\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 46.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 46.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 13:38:11 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-5066/634765/Gau-143969.chk" ------ CH3O2N ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0. C,0,0.,0.,1.55487398 O,0,1.0318920507,0.,2.1632025823 H,0,-0.9927988474,-0.3029464375,1.8863079748 H,0,0.9288420326,0.0169944246,-0.4206743558 H,0,-0.7054787206,-0.4622383739,-0.5739235214 O,0,-0.4097042264,1.275613038,0.4770285576 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5549 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0198 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0202 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.4222 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1979 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0896 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 114.3623 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 124.234 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 70.4019 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 113.912 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 112.6935 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 113.3211 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5205 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 107.7085 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 129.0816 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -1.0482 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -164.0789 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 146.7667 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -16.2641 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -107.8061 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,4) 89.1632 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 7 0 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.554874 3 8 0 1.031892 -0.000000 2.163203 4 1 0 -0.992799 -0.302946 1.886308 5 1 0 0.928842 0.016994 -0.420674 6 1 0 -0.705479 -0.462238 -0.573924 7 8 0 -0.409704 1.275613 0.477029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.554874 0.000000 3 O 2.396716 1.197858 0.000000 4 H 2.153041 1.089621 2.065870 0.000000 5 H 1.019805 2.183078 2.585987 3.019476 0.000000 6 H 1.020173 2.289791 3.274749 2.482069 1.710016 7 O 1.422182 1.719534 2.559018 2.194976 2.044920 6 7 6 H 0.000000 7 O 2.052343 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 7 0 0.817547 0.628595 -0.021408 2 6 0 -0.509618 -0.053169 0.416158 3 8 0 -1.493126 0.039145 -0.261378 4 1 0 -0.425425 -0.292898 1.475741 5 1 0 0.763175 1.122156 -0.912163 6 1 0 1.503389 1.017809 0.625806 7 8 0 0.929843 -0.780172 -0.180680 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5111384 7.0056647 6.1116396 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 123.1838031095 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= 4.33D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634765/Gau-143969.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=33243020. 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) = -245.080228086 A.U. after 1 cycles NFock= 1 Conv=0.70D-09 -V/T= 2.0034 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 0.16371215D+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=33246319. 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= 3.93D+01 3.88D+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= 1.85D+01 8.49D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 2.50D-01 9.34D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 9.43D-04 5.44D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 3.17D-06 3.50D-04. 19 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 6.55D-09 1.60D-05. 7 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 9.17D-12 4.59D-07. 3 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 1.29D-14 2.48D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 134 with 24 vectors. Isotropic polarizability for W= 0.000000 31.94 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 -- -19.14987 -19.10945 -14.45666 -10.31701 -1.12010 Alpha occ. eigenvalues -- -1.04125 -0.84105 -0.66292 -0.61368 -0.52840 Alpha occ. eigenvalues -- -0.46386 -0.44820 -0.41979 -0.30042 -0.29455 Alpha occ. eigenvalues -- -0.27226 Alpha virt. eigenvalues -- -0.02480 0.00436 0.01339 0.03341 0.04021 Alpha virt. eigenvalues -- 0.06480 0.08262 0.08862 0.11058 0.13493 Alpha virt. eigenvalues -- 0.15406 0.17930 0.18930 0.19802 0.20316 Alpha virt. eigenvalues -- 0.23963 0.24908 0.26748 0.27642 0.28594 Alpha virt. eigenvalues -- 0.29786 0.35558 0.40705 0.46010 0.48953 Alpha virt. eigenvalues -- 0.54141 0.58284 0.59440 0.60931 0.64108 Alpha virt. eigenvalues -- 0.70393 0.72408 0.75334 0.77991 0.88418 Alpha virt. eigenvalues -- 0.94441 1.01263 1.02731 1.04673 1.06591 Alpha virt. eigenvalues -- 1.07870 1.09187 1.14225 1.15791 1.20429 Alpha virt. eigenvalues -- 1.27775 1.34867 1.40570 1.46251 1.48595 Alpha virt. eigenvalues -- 1.54179 1.56996 1.58232 1.60992 1.63880 Alpha virt. eigenvalues -- 1.72112 1.75195 1.81625 1.85693 1.91467 Alpha virt. eigenvalues -- 2.04804 2.10625 2.18748 2.22404 2.29184 Alpha virt. eigenvalues -- 2.32866 2.35835 2.47695 2.52037 2.58887 Alpha virt. eigenvalues -- 2.61527 2.74260 2.79613 2.92456 3.01460 Alpha virt. eigenvalues -- 3.20758 3.29111 3.35428 3.41633 3.55172 Alpha virt. eigenvalues -- 3.75960 3.92782 4.06982 4.60048 4.63241 Alpha virt. eigenvalues -- 4.86343 4.89118 4.94996 4.97210 5.04857 Alpha virt. eigenvalues -- 5.08139 5.16879 5.22226 5.34502 5.69666 Alpha virt. eigenvalues -- 6.02234 6.78779 6.81511 6.85549 6.88473 Alpha virt. eigenvalues -- 6.99619 7.10936 7.17030 7.22473 7.25385 Alpha virt. eigenvalues -- 7.29461 24.00804 35.50816 49.92109 50.00176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 7.010760 -0.031737 -0.102081 -0.051353 0.229635 0.249114 2 C -0.031737 4.636334 0.440064 0.460868 0.028872 0.030687 3 O -0.102081 0.440064 8.144824 -0.054791 0.017759 0.009268 4 H -0.051353 0.460868 -0.054791 0.571796 0.003183 0.002285 5 H 0.229635 0.028872 0.017759 0.003183 0.508396 -0.035496 6 H 0.249114 0.030687 0.009268 0.002285 -0.035496 0.540791 7 O -0.126630 0.126780 0.003328 -0.054594 -0.015677 -0.041288 7 1 N -0.126630 2 C 0.126780 3 O 0.003328 4 H -0.054594 5 H -0.015677 6 H -0.041288 7 O 8.410709 Mulliken charges: 1 1 N -0.177708 2 C 0.308133 3 O -0.458370 4 H 0.122606 5 H 0.263327 6 H 0.244638 7 O -0.302628 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.330258 2 C 0.430740 3 O -0.458370 7 O -0.302628 APT charges: 1 1 N -0.232484 2 C 1.384364 3 O -0.848339 4 H -0.013621 5 H 0.158744 6 H 0.140305 7 O -0.588969 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.066566 2 C 1.370743 3 O -0.848339 7 O -0.588969 Electronic spatial extent (au): = 228.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0073 Y= 3.3499 Z= 1.7311 Tot= 4.8231 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.0945 YY= -22.0883 ZZ= -20.9590 XY= 4.8185 XZ= -0.8467 YZ= -1.2251 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7139 YY= 1.2923 ZZ= 2.4216 XY= 4.8185 XZ= -0.8467 YZ= -1.2251 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.2240 YYY= 3.8530 ZZZ= 0.8868 XYY= 2.1957 XXY= 5.4691 XXZ= 3.0284 XZZ= 1.7530 YZZ= 2.3062 YYZ= -0.9145 XYZ= 0.2398 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -176.7501 YYYY= -57.7813 ZZZZ= -38.9508 XXXY= 8.9530 XXXZ= 2.2216 YYYX= 5.0886 YYYZ= -1.1590 ZZZX= -0.9450 ZZZY= -2.6890 XXYY= -36.6378 XXZZ= -33.6119 YYZZ= -15.6938 XXYZ= 1.3758 YYXZ= 0.1689 ZZXY= 3.5043 N-N= 1.231838031095D+02 E-N=-8.229372578353D+02 KE= 2.442600367332D+02 Exact polarizability: 40.356 0.464 28.100 0.327 -0.657 27.360 Approx polarizability: 62.705 -2.268 43.323 1.938 0.070 37.458 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 --- -388.6466 0.0004 0.0009 0.0011 0.6043 4.2666 Low frequencies --- 4.9607 455.6831 467.1817 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 25.0708491 12.6303235 3.5627689 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 -- -388.6466 455.6831 467.1817 Red. masses -- 7.3059 2.6858 6.5111 Frc consts -- 0.6502 0.3286 0.8373 IR Inten -- 99.5256 12.8193 27.8958 Atom AN X Y Z X Y Z X Y Z 1 7 -0.27 -0.24 0.02 0.17 -0.01 0.05 -0.14 -0.03 0.09 2 6 -0.09 0.34 0.08 -0.07 0.19 -0.05 0.12 0.28 0.23 3 8 -0.05 0.08 0.00 -0.14 -0.16 0.04 0.32 -0.18 -0.13 4 1 -0.04 -0.20 -0.05 0.01 0.38 -0.01 -0.07 0.48 0.31 5 1 -0.33 -0.08 0.09 0.71 0.13 0.10 -0.40 0.16 0.20 6 1 -0.57 0.08 0.17 -0.02 -0.23 0.38 0.01 -0.18 0.02 7 8 0.42 -0.12 -0.10 0.00 0.01 -0.07 -0.25 -0.03 -0.16 4 5 6 A A A Frequencies -- 676.0441 953.4333 983.2285 Red. masses -- 2.4570 1.8957 3.7161 Frc consts -- 0.6616 1.0153 2.1166 IR Inten -- 140.9020 54.8517 11.2902 Atom AN X Y Z X Y Z X Y Z 1 7 -0.14 0.03 0.00 -0.04 -0.03 -0.10 0.06 -0.29 -0.08 2 6 0.23 0.00 -0.19 -0.10 -0.14 0.14 0.03 0.07 0.00 3 8 0.01 0.02 0.07 0.07 0.05 -0.01 0.02 -0.02 -0.00 4 1 0.20 0.13 -0.14 -0.12 0.44 0.28 0.28 -0.75 -0.21 5 1 0.31 0.07 0.00 0.60 0.02 -0.11 0.02 -0.09 0.02 6 1 -0.65 0.02 0.53 -0.39 -0.14 0.32 -0.31 -0.00 0.16 7 8 -0.06 -0.06 0.04 0.03 0.06 -0.03 -0.09 0.28 0.07 7 8 9 A A A Frequencies -- 1015.7075 1128.6435 1150.0934 Red. masses -- 1.5162 1.3652 1.1757 Frc consts -- 0.9216 1.0246 0.9162 IR Inten -- 20.5737 96.2590 10.6452 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.12 0.04 0.11 0.02 -0.09 0.07 -0.00 0.06 2 6 0.06 -0.06 -0.08 -0.03 -0.01 0.04 -0.01 -0.01 0.02 3 8 -0.05 0.02 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 4 1 -0.19 0.81 0.14 -0.04 -0.07 0.02 -0.02 0.06 0.03 5 1 -0.46 0.06 0.17 -0.47 0.60 0.27 -0.03 -0.51 -0.20 6 1 0.06 -0.01 -0.07 -0.41 0.22 0.33 -0.32 0.76 0.04 7 8 0.02 0.08 -0.01 -0.01 -0.06 0.02 -0.03 -0.01 -0.06 10 11 12 A A A Frequencies -- 1341.8483 1604.5149 1733.6324 Red. masses -- 1.0912 1.1078 6.9440 Frc consts -- 1.1576 1.6804 12.2962 IR Inten -- 1.9005 20.1571 556.9550 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.00 0.03 -0.04 -0.06 0.01 -0.01 -0.01 -0.02 2 6 -0.04 -0.02 0.02 -0.02 -0.00 -0.03 0.43 -0.04 0.33 3 8 -0.02 0.01 -0.05 0.03 -0.00 0.02 -0.34 0.03 -0.25 4 1 0.97 0.21 -0.01 0.01 0.03 -0.03 -0.13 -0.23 0.46 5 1 -0.07 0.01 0.04 0.42 0.50 0.27 0.38 0.19 0.04 6 1 0.01 0.00 0.00 0.11 0.53 -0.44 0.03 0.20 -0.15 7 8 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 13 14 15 A A A Frequencies -- 3105.4247 3394.4928 3514.1020 Red. masses -- 1.1003 1.0408 1.1065 Frc consts -- 6.2515 7.0656 8.0508 IR Inten -- 33.9182 9.6615 30.3363 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.00 0.03 0.04 -0.00 -0.03 0.01 -0.08 2 6 -0.02 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 -0.00 3 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 1 0.08 -0.22 0.97 -0.00 -0.00 0.01 -0.00 -0.00 0.01 5 1 -0.01 0.00 -0.01 0.05 -0.30 0.57 0.04 -0.36 0.68 6 1 0.01 -0.00 -0.01 -0.51 -0.27 -0.50 0.43 0.23 0.41 7 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 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 -- 87.988349 257.611702 295.295750 X 0.998559 0.052865 -0.009211 Y -0.053408 0.995749 -0.075050 Z 0.005205 0.075433 0.997137 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.98438 0.33622 0.29331 Rotational constants (GHZ): 20.51114 7.00566 6.11164 1 imaginary frequencies ignored. Zero-point vibrational energy 128742.3 (Joules/Mol) 30.77015 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 655.63 672.17 972.68 1371.78 1414.65 (Kelvin) 1461.38 1623.87 1654.73 1930.62 2308.54 2494.31 4468.01 4883.92 5056.01 Zero-point correction= 0.049035 (Hartree/Particle) Thermal correction to Energy= 0.052674 Thermal correction to Enthalpy= 0.053619 Thermal correction to Gibbs Free Energy= 0.023226 Sum of electronic and zero-point Energies= -245.031193 Sum of electronic and thermal Energies= -245.027554 Sum of electronic and thermal Enthalpies= -245.026610 Sum of electronic and thermal Free Energies= -245.057002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.054 11.405 63.966 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.419 Vibrational 31.276 5.444 2.302 Vibration 1 0.814 1.348 0.779 Vibration 2 0.824 1.323 0.745 Q Log10(Q) Ln(Q) Total Bot 0.207359D-10 -10.683277 -24.599154 Total V=0 0.743700D+12 11.871398 27.334904 Vib (Bot) 0.377946D-22 -22.422570 -51.629875 Vib (Bot) 1 0.374589D+00 -0.426445 -0.981927 Vib (Bot) 2 0.361902D+00 -0.441409 -1.016383 Vib (V=0) 0.135552D+01 0.132105 0.304183 Vib (V=0) 1 0.112475D+01 0.051057 0.117564 Vib (V=0) 2 0.111723D+01 0.048143 0.110852 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.292866D+05 4.466670 10.284887 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000001380 -0.000009650 0.000031143 2 6 0.000024758 -0.000013883 -0.000013468 3 8 -0.000033150 0.000010426 -0.000027147 4 1 0.000003240 0.000005354 -0.000005136 5 1 -0.000003657 -0.000003847 -0.000001361 6 1 0.000006044 -0.000002563 0.000001020 7 8 0.000001385 0.000014164 0.000014950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033150 RMS 0.000014740 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045770 RMS 0.000015452 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. ITU= 0 Eigenvalues --- -0.05921 0.02392 0.05092 0.06480 0.07497 Eigenvalues --- 0.10556 0.11819 0.15316 0.24370 0.30305 Eigenvalues --- 0.31823 0.34830 0.42544 0.43089 0.87755 Eigenvectors required to have negative eigenvalues: A3 D4 R1 D1 D6 1 -0.59209 0.46449 0.44595 -0.30605 0.24325 A2 A6 D5 D3 A8 1 0.15152 0.13576 -0.11784 0.10340 -0.09117 Angle between quadratic step and forces= 66.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009344 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 2.93829 -0.00005 0.00000 -0.00011 -0.00011 2.93818 R2 1.92715 -0.00000 0.00000 -0.00001 -0.00001 1.92714 R3 1.92785 -0.00000 0.00000 -0.00001 -0.00001 1.92784 R4 2.68753 0.00002 0.00000 0.00007 0.00007 2.68761 R5 2.26362 -0.00004 0.00000 -0.00002 -0.00002 2.26360 R6 2.05909 -0.00001 0.00000 -0.00000 -0.00000 2.05908 A1 1.99600 0.00000 0.00000 0.00003 0.00003 1.99603 A2 2.16829 -0.00000 0.00000 0.00004 0.00004 2.16833 A3 1.22875 -0.00002 0.00000 -0.00014 -0.00014 1.22860 A4 1.98814 -0.00000 0.00000 -0.00001 -0.00001 1.98813 A5 1.96687 0.00000 0.00000 0.00000 0.00000 1.96687 A6 1.97783 0.00001 0.00000 0.00002 0.00002 1.97785 A7 2.10348 -0.00001 0.00000 -0.00002 -0.00002 2.10346 A8 1.87987 -0.00000 0.00000 -0.00001 -0.00001 1.87986 A9 2.25290 0.00001 0.00000 -0.00000 -0.00000 2.25290 D1 -0.01829 0.00000 0.00000 -0.00000 -0.00000 -0.01830 D2 -2.86372 -0.00000 0.00000 0.00009 0.00009 -2.86363 D3 2.56156 0.00000 0.00000 0.00012 0.00012 2.56168 D4 -0.28386 -0.00000 0.00000 0.00022 0.00022 -0.28364 D5 -1.88157 0.00001 0.00000 0.00005 0.00005 -1.88152 D6 1.55619 0.00000 0.00000 0.00015 0.00015 1.55634 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000265 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-5.273102D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5549 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0198 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0202 -DE/DX = 0.0 ! ! R4 R(1,7) 1.4222 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1979 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0896 -DE/DX = 0.0 ! ! A1 A(2,1,5) 114.3623 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.234 -DE/DX = 0.0 ! ! A3 A(2,1,7) 70.4019 -DE/DX = 0.0 ! ! A4 A(5,1,6) 113.912 -DE/DX = 0.0 ! ! A5 A(5,1,7) 112.6935 -DE/DX = 0.0 ! ! A6 A(6,1,7) 113.3211 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5205 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.7085 -DE/DX = 0.0 ! ! A9 A(3,2,4) 129.0816 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -1.0482 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -164.0789 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 146.7667 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -16.2641 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -107.8061 -DE/DX = 0.0 ! ! D6 D(7,1,2,4) 89.1632 -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 0.189757D+01 0.482313D+01 0.160882D+02 x -0.633944D+00 -0.161132D+01 -0.537480D+01 y -0.111792D+01 -0.284147D+01 -0.947813D+01 z -0.139611D+01 -0.354856D+01 -0.118367D+02 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 0.319388D+02 0.473284D+01 0.526600D+01 aniso 0.127319D+02 0.188667D+01 0.209920D+01 xx 0.305534D+02 0.452754D+01 0.503757D+01 yx -0.186695D+01 -0.276653D+00 -0.307818D+00 yy 0.279397D+02 0.414024D+01 0.460664D+01 zx 0.471855D+01 0.699217D+00 0.777983D+00 zy -0.219784D+01 -0.325686D+00 -0.362375D+00 zz 0.373234D+02 0.553075D+01 0.615379D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.00000000 -0.00000000 0.00000000 6 -0.98162981 1.73104538 -2.16180695 8 0.45892275 2.62941373 -3.65905048 1 -2.88143672 2.34530529 -1.65856445 1 1.90433121 -0.29499815 -0.02043922 1 -0.78605621 -0.09128359 1.75794723 8 -1.29894336 -1.48525655 -1.82472011 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.189757D+01 0.482313D+01 0.160882D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.189757D+01 0.482313D+01 0.160882D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.319388D+02 0.473284D+01 0.526600D+01 aniso 0.127319D+02 0.188667D+01 0.209920D+01 xx 0.285550D+02 0.423141D+01 0.470808D+01 yx 0.183376D+01 0.271735D+00 0.302346D+00 yy 0.342712D+02 0.507846D+01 0.565055D+01 zx -0.889790D+00 -0.131853D+00 -0.146707D+00 zy -0.639384D+01 -0.947470D+00 -0.105420D+01 zz 0.329903D+02 0.488866D+01 0.543937D+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\\0,1\N,0.,0.,0.\C,0.,0.,1.55487398\O,1.0318920 507,0.,2.1632025823\H,-0.9927988474,-0.3029464375,1.8863079748\H,0.928 8420326,0.0169944246,-0.4206743558\H,-0.7054787206,-0.4622383739,-0.57 39235214\O,-0.4097042264,1.275613038,0.4770285576\\Version=ES64L-G16Re 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ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 3 minutes 54.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 54.3 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 13:42:05 2024.