Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634804/Gau-157830.inp" -scrdir="/scratch/webmo-5066/634804/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 157831. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Jan-2024 ****************************************** ---------------------------------------------------------------------- #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 formamide-N-oxide to anti-N-hydroxyformamide ------------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.43029 B2 1.01886 B3 1.09644 B4 1.19007 B5 1.10474 B6 2.52898 A1 114.51256 A2 121.0005 A3 124.17214 A4 110.76873 A5 30.65328 D1 148.42008 D2 157.5944 D3 -24.63468 D4 138.28136 Add virtual bond connecting atoms O7 and N2 Dist= 2.81D+00. Add virtual bond connecting atoms O7 and H4 Dist= 2.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4303 estimate D2E/DX2 ! ! R2 R(1,5) 1.1901 estimate D2E/DX2 ! ! R3 R(1,6) 1.1047 estimate D2E/DX2 ! ! R4 R(2,3) 1.0189 estimate D2E/DX2 ! ! R5 R(2,4) 1.0964 estimate D2E/DX2 ! ! R6 R(2,7) 1.4893 estimate D2E/DX2 ! ! R7 R(4,7) 1.3718 estimate D2E/DX2 ! ! A1 A(2,1,5) 124.1721 estimate D2E/DX2 ! ! A2 A(2,1,6) 110.7687 estimate D2E/DX2 ! ! A3 A(5,1,6) 125.0182 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.5126 estimate D2E/DX2 ! ! A5 A(1,2,4) 121.0005 estimate D2E/DX2 ! ! A6 A(1,2,7) 120.0296 estimate D2E/DX2 ! ! A7 A(3,2,4) 116.79 estimate D2E/DX2 ! ! A8 A(3,2,7) 112.3555 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 157.5944 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -53.9855 estimate D2E/DX2 ! ! D3 D(5,1,2,7) 19.313 estimate D2E/DX2 ! ! D4 D(6,1,2,3) -24.6347 estimate D2E/DX2 ! ! D5 D(6,1,2,4) 123.7854 estimate D2E/DX2 ! ! D6 D(6,1,2,7) -162.916 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 6 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.430289 3 1 0 0.927029 0.000000 1.853006 4 1 0 -0.800651 0.492177 1.995007 5 8 0 -0.910282 -0.375295 -0.668441 6 1 0 0.938937 0.430567 -0.391737 7 8 0 -0.962419 -0.858046 2.175599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.430289 0.000000 3 H 2.071959 1.018858 0.000000 4 H 2.205297 1.096443 1.802021 0.000000 5 O 1.190073 2.318217 3.142333 2.803299 0.000000 6 H 1.104739 2.094462 2.285695 2.954067 2.036072 7 O 2.528977 1.489289 2.100077 1.371818 2.885192 6 7 6 H 0.000000 7 O 3.444836 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 -0.849793 0.422886 -0.050468 2 7 0 0.565490 0.584393 0.078439 3 1 0 0.935000 1.431786 -0.349883 4 1 0 1.100180 0.200214 0.955194 5 8 0 -1.412832 -0.622871 0.024717 6 1 0 -1.344754 1.400902 -0.188115 7 8 0 1.469070 -0.584750 -0.107650 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1327776 5.9539660 4.7644874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.9465055471 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= 6.91D-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) = -245.041860249 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -- -19.16081 -19.12463 -14.44654 -10.32287 -1.11238 Alpha occ. eigenvalues -- -1.05472 -0.85480 -0.65451 -0.60168 -0.56041 Alpha occ. eigenvalues -- -0.48912 -0.45480 -0.40683 -0.32233 -0.27847 Alpha occ. eigenvalues -- -0.26382 Alpha virt. eigenvalues -- -0.07487 -0.02385 0.00838 0.01543 0.04006 Alpha virt. eigenvalues -- 0.05216 0.08068 0.09165 0.11888 0.13434 Alpha virt. eigenvalues -- 0.14095 0.17747 0.19430 0.20181 0.22268 Alpha virt. eigenvalues -- 0.23437 0.24553 0.24941 0.26436 0.27171 Alpha virt. eigenvalues -- 0.28770 0.35854 0.39642 0.45498 0.48470 Alpha virt. eigenvalues -- 0.49599 0.54786 0.58275 0.60292 0.62900 Alpha virt. eigenvalues -- 0.65904 0.72283 0.77396 0.78362 0.83739 Alpha virt. eigenvalues -- 0.91147 0.96820 1.01598 1.05094 1.07130 Alpha virt. eigenvalues -- 1.07895 1.09802 1.11866 1.15718 1.18557 Alpha virt. eigenvalues -- 1.26342 1.31334 1.32558 1.42748 1.49292 Alpha virt. eigenvalues -- 1.50340 1.53780 1.57267 1.61088 1.63822 Alpha virt. eigenvalues -- 1.68665 1.70143 1.77163 1.85439 1.86152 Alpha virt. eigenvalues -- 1.98728 2.03815 2.05213 2.20154 2.25428 Alpha virt. eigenvalues -- 2.34722 2.39529 2.47540 2.49524 2.51608 Alpha virt. eigenvalues -- 2.60912 2.69757 2.76150 2.85542 2.96363 Alpha virt. eigenvalues -- 3.22848 3.25955 3.31954 3.33494 3.45064 Alpha virt. eigenvalues -- 3.66691 3.88635 3.97966 4.56767 4.79449 Alpha virt. eigenvalues -- 4.90076 4.92174 4.94724 4.98581 4.99704 Alpha virt. eigenvalues -- 5.09857 5.15512 5.19558 5.41973 5.78246 Alpha virt. eigenvalues -- 6.01782 6.75865 6.77243 6.79600 6.81979 Alpha virt. eigenvalues -- 6.96924 6.98416 7.05052 7.16599 7.18928 Alpha virt. eigenvalues -- 7.29531 24.01031 35.47223 49.91797 49.94361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826337 0.000128 -0.004685 0.021743 0.452891 0.428878 2 N 0.000128 7.274330 0.204410 0.119195 -0.115976 -0.095524 3 H -0.004685 0.204410 0.534025 0.013848 0.003100 0.008354 4 H 0.021743 0.119195 0.013848 0.361977 0.007411 0.001510 5 O 0.452891 -0.115976 0.003100 0.007411 8.025997 -0.051310 6 H 0.428878 -0.095524 0.008354 0.001510 -0.051310 0.592627 7 O -0.004277 -0.143177 -0.017634 0.125959 0.009663 0.005651 7 1 C -0.004277 2 N -0.143177 3 H -0.017634 4 H 0.125959 5 O 0.009663 6 H 0.005651 7 O 8.444390 Mulliken charges: 1 1 C 0.278985 2 N -0.243387 3 H 0.258582 4 H 0.348357 5 O -0.331776 6 H 0.109815 7 O -0.420576 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.388800 2 N 0.363552 5 O -0.331776 7 O -0.420576 Electronic spatial extent (au): = 262.0658 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4418 Y= 5.0123 Z= 0.6569 Tot= 5.0744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4245 YY= -22.1864 ZZ= -21.9458 XY= 0.8677 XZ= 1.5491 YZ= -0.9607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2389 YY= 1.9992 ZZ= 2.2398 XY= 0.8677 XZ= 1.5491 YZ= -0.9607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3816 YYY= 5.0954 ZZZ= 1.7338 XYY= 1.3696 XXY= 7.8702 XXZ= 1.4627 XZZ= 1.0875 YZZ= 0.2833 YYZ= -1.9128 XYZ= -0.4158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.3279 YYYY= -72.8889 ZZZZ= -23.6637 XXXY= 1.0579 XXXZ= 2.4813 YYYX= 3.8507 YYYZ= -2.6780 ZZZX= 2.2518 ZZZY= -0.5583 XXYY= -44.6799 XXZZ= -38.3652 YYZZ= -17.8299 XXYZ= -0.5398 YYXZ= -1.3399 ZZXY= 2.0239 N-N= 1.179465055471D+02 E-N=-8.122407553699D+02 KE= 2.442335522535D+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 0.000006426 0.000004493 0.000010512 2 7 0.000034372 0.000032485 -0.000051131 3 1 -0.000005857 -0.000003028 -0.000008314 4 1 0.000006397 -0.000046423 0.000005186 5 8 0.000008133 -0.000005340 0.000010176 6 1 -0.000004492 0.000007408 0.000001229 7 8 -0.000044979 0.000010404 0.000032341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051131 RMS 0.000022689 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061519 RMS 0.000018879 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 --- 0.01291 0.01296 0.04422 0.10333 0.15867 Eigenvalues --- 0.16000 0.16000 0.20981 0.22003 0.31135 Eigenvalues --- 0.33163 0.34012 0.40948 0.44521 1.09974 Eigenvectors required to have negative eigenvalues: D1 D3 D2 D4 D6 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D5 A2 A3 A1 A5 1 -0.40825 0.00000 0.00000 0.00000 -0.00000 RFO step: Lambda0=1.291112291D-02 Lambda=-3.35260878D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011559 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70286 -0.00002 0.00000 -0.00005 -0.00005 2.70280 R2 2.24891 -0.00001 0.00000 -0.00001 -0.00001 2.24890 R3 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 R4 1.92536 -0.00001 0.00000 -0.00002 -0.00002 1.92534 R5 2.07198 -0.00001 0.00000 -0.00003 -0.00003 2.07195 R6 2.81435 0.00006 0.00000 0.00021 0.00021 2.81456 R7 2.59236 -0.00003 0.00000 -0.00030 -0.00030 2.59207 A1 2.16721 -0.00001 0.00000 -0.00003 -0.00003 2.16718 A2 1.93328 0.00000 0.00000 0.00001 0.00001 1.93329 A3 2.18198 0.00000 0.00000 0.00002 0.00002 2.18200 A4 1.99862 -0.00001 0.00000 -0.00002 -0.00002 1.99860 A5 2.11186 0.00002 0.00000 0.00006 0.00006 2.11192 A6 2.09491 0.00002 0.00000 0.00006 0.00006 2.09497 A7 2.03837 -0.00000 0.00000 -0.00000 -0.00000 2.03837 A8 1.96097 0.00000 0.00000 0.00005 0.00005 1.96103 D1 2.75054 -0.00000 0.00000 0.00023 0.00023 2.75078 D2 -0.94223 0.00001 0.00000 0.00031 0.00031 -0.94192 D3 0.33708 -0.00002 0.00000 0.00009 0.00009 0.33716 D4 -0.42996 -0.00000 0.00000 0.00018 0.00018 -0.42977 D5 2.16046 0.00001 0.00000 0.00026 0.00026 2.16072 D6 -2.84342 -0.00002 0.00000 0.00004 0.00004 -2.84339 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-9.504611D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4303 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1901 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1047 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0189 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4893 -DE/DX = 0.0001 ! ! R7 R(4,7) 1.3718 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.1721 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7687 -DE/DX = 0.0 ! ! A3 A(5,1,6) 125.0182 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5126 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.0005 -DE/DX = 0.0 ! ! A6 A(1,2,7) 120.0296 -DE/DX = 0.0 ! ! A7 A(3,2,4) 116.79 -DE/DX = 0.0 ! ! A8 A(3,2,7) 112.3555 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 157.5944 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -53.9855 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 19.313 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) -24.6347 -DE/DX = 0.0 ! ! D5 D(6,1,2,4) 123.7854 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) -162.916 -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 7 0 0.000000 0.000000 1.430289 3 1 0 0.927029 0.000000 1.853006 4 1 0 -0.800651 0.492177 1.995007 5 8 0 -0.910282 -0.375295 -0.668441 6 1 0 0.938937 0.430567 -0.391737 7 8 0 -0.962419 -0.858046 2.175599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.430289 0.000000 3 H 2.071959 1.018858 0.000000 4 H 2.205297 1.096443 1.802021 0.000000 5 O 1.190073 2.318217 3.142333 2.803299 0.000000 6 H 1.104739 2.094462 2.285695 2.954067 2.036072 7 O 2.528977 1.489289 2.100077 1.371818 2.885192 6 7 6 H 0.000000 7 O 3.444836 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 -0.849793 0.422886 -0.050468 2 7 0 0.565490 0.584393 0.078439 3 1 0 0.935000 1.431786 -0.349883 4 1 0 1.100180 0.200214 0.955194 5 8 0 -1.412832 -0.622871 0.024717 6 1 0 -1.344754 1.400902 -0.188115 7 8 0 1.469070 -0.584750 -0.107650 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1327776 5.9539660 4.7644874 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 N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,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=1.43028931 B2=1.01885832 B3=1.09644253 B4=1.19007286 B5=1.10473906 B6=2.52897721 A1=114.512559 A2=121.0005009 A3=124.1721409 A4=110.7687342 A5=30.65327632 D1=148.4200776 D2=157.5944024 D3=-24.63468299 D4=138.2813561 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FTS\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\10-J an-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom= Connectivity freq\\CH3O2N TS formamide-N-oxide to anti-N-hydroxyformam ide\\0,1\C,0.,0.,0.\N,0.,0.,1.430289305\H,0.9270289744,0.,1.8530061758 \H,-0.8006508298,0.4921770092,1.9950071733\O,-0.9102817891,-0.37529512 26,-0.6684414993\H,0.9389371183,0.4305666736,-0.3917369162\O,-0.962419 4436,-0.858046378,2.1755989822\\Version=ES64L-G16RevC.01\State=1-A\HF= -245.0418602\RMSD=7.046e-09\RMSF=2.269e-05\Dipole=1.5801525,1.2179453, 0.0739787\Quadrupole=2.1411513,0.5770803,-2.7182316,-0.5282422,0.18632 16,1.8007969\PG=C01 [X(C1H3N1O2)]\\@ The archive entry for this job was punched. EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 47.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 47.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 10 03:47:24 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-5066/634804/Gau-157831.chk" ------------------------------------------------------ CH3O2N TS formamide-N-oxide to anti-N-hydroxyformamide ------------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. N,0,0.,0.,1.430289305 H,0,0.9270289744,0.,1.8530061758 H,0,-0.8006508298,0.4921770092,1.9950071733 O,0,-0.9102817891,-0.3752951226,-0.6684414993 H,0,0.9389371183,0.4305666736,-0.3917369162 O,0,-0.9624194436,-0.858046378,2.1755989822 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4303 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1901 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1047 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0189 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0964 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4893 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3718 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 124.1721 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.7687 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 125.0182 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.5126 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 121.0005 calculate D2E/DX2 analytically ! ! A6 A(1,2,7) 120.0296 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 116.79 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 112.3555 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 157.5944 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -53.9855 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,7) 19.313 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,3) -24.6347 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,4) 123.7854 calculate D2E/DX2 analytically ! ! D6 D(6,1,2,7) -162.916 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 7 0 0.000000 0.000000 1.430289 3 1 0 0.927029 0.000000 1.853006 4 1 0 -0.800651 0.492177 1.995007 5 8 0 -0.910282 -0.375295 -0.668441 6 1 0 0.938937 0.430567 -0.391737 7 8 0 -0.962419 -0.858046 2.175599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.430289 0.000000 3 H 2.071959 1.018858 0.000000 4 H 2.205297 1.096443 1.802021 0.000000 5 O 1.190073 2.318217 3.142333 2.803299 0.000000 6 H 1.104739 2.094462 2.285695 2.954067 2.036072 7 O 2.528977 1.489289 2.100077 1.371818 2.885192 6 7 6 H 0.000000 7 O 3.444836 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 -0.849793 0.422886 -0.050468 2 7 0 0.565490 0.584393 0.078439 3 1 0 0.935000 1.431786 -0.349883 4 1 0 1.100180 0.200214 0.955194 5 8 0 -1.412832 -0.622871 0.024717 6 1 0 -1.344754 1.400902 -0.188115 7 8 0 1.469070 -0.584750 -0.107650 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1327776 5.9539660 4.7644874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 134 symmetry adapted cartesian basis functions of A symmetry. There are 126 symmetry adapted basis functions of A symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.9465055471 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= 6.91D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Initial guess from the checkpoint file: "/scratch/webmo-5066/634804/Gau-157831.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) = -245.041860249 A.U. after 1 cycles NFock= 1 Conv=0.42D-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 0.12589863D+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=33246326. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 4.64D+01 4.70D+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= 1.78D+01 8.21D-01. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 2.55D-01 9.24D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 1.47D-03 7.67D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 6.19D-06 4.42D-04. 21 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 1.37D-08 1.87D-05. 7 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 2.22D-11 7.05D-07. 2 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 2.99D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 135 with 24 vectors. Isotropic polarizability for W= 0.000000 33.40 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 -- -19.16081 -19.12463 -14.44654 -10.32287 -1.11238 Alpha occ. eigenvalues -- -1.05472 -0.85480 -0.65451 -0.60168 -0.56041 Alpha occ. eigenvalues -- -0.48912 -0.45480 -0.40683 -0.32233 -0.27847 Alpha occ. eigenvalues -- -0.26382 Alpha virt. eigenvalues -- -0.07487 -0.02385 0.00838 0.01543 0.04006 Alpha virt. eigenvalues -- 0.05216 0.08068 0.09165 0.11888 0.13434 Alpha virt. eigenvalues -- 0.14095 0.17747 0.19430 0.20181 0.22268 Alpha virt. eigenvalues -- 0.23437 0.24553 0.24941 0.26436 0.27171 Alpha virt. eigenvalues -- 0.28770 0.35854 0.39642 0.45498 0.48470 Alpha virt. eigenvalues -- 0.49599 0.54786 0.58275 0.60292 0.62900 Alpha virt. eigenvalues -- 0.65904 0.72283 0.77396 0.78362 0.83739 Alpha virt. eigenvalues -- 0.91147 0.96820 1.01598 1.05094 1.07130 Alpha virt. eigenvalues -- 1.07895 1.09802 1.11866 1.15718 1.18557 Alpha virt. eigenvalues -- 1.26342 1.31334 1.32558 1.42748 1.49292 Alpha virt. eigenvalues -- 1.50340 1.53780 1.57267 1.61088 1.63822 Alpha virt. eigenvalues -- 1.68665 1.70143 1.77163 1.85439 1.86152 Alpha virt. eigenvalues -- 1.98728 2.03815 2.05213 2.20154 2.25428 Alpha virt. eigenvalues -- 2.34722 2.39529 2.47540 2.49524 2.51608 Alpha virt. eigenvalues -- 2.60912 2.69757 2.76150 2.85542 2.96363 Alpha virt. eigenvalues -- 3.22848 3.25955 3.31954 3.33494 3.45064 Alpha virt. eigenvalues -- 3.66691 3.88635 3.97966 4.56767 4.79449 Alpha virt. eigenvalues -- 4.90076 4.92174 4.94724 4.98581 4.99704 Alpha virt. eigenvalues -- 5.09857 5.15512 5.19558 5.41973 5.78246 Alpha virt. eigenvalues -- 6.01782 6.75865 6.77243 6.79600 6.81979 Alpha virt. eigenvalues -- 6.96924 6.98416 7.05052 7.16599 7.18928 Alpha virt. eigenvalues -- 7.29531 24.01031 35.47223 49.91797 49.94361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826337 0.000127 -0.004685 0.021743 0.452891 0.428878 2 N 0.000127 7.274331 0.204410 0.119195 -0.115976 -0.095524 3 H -0.004685 0.204410 0.534025 0.013848 0.003100 0.008354 4 H 0.021743 0.119195 0.013848 0.361977 0.007411 0.001510 5 O 0.452891 -0.115976 0.003100 0.007411 8.025997 -0.051310 6 H 0.428878 -0.095524 0.008354 0.001510 -0.051310 0.592627 7 O -0.004277 -0.143177 -0.017634 0.125959 0.009663 0.005651 7 1 C -0.004277 2 N -0.143177 3 H -0.017634 4 H 0.125959 5 O 0.009663 6 H 0.005651 7 O 8.444390 Mulliken charges: 1 1 C 0.278985 2 N -0.243387 3 H 0.258583 4 H 0.348357 5 O -0.331776 6 H 0.109815 7 O -0.420576 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.388800 2 N 0.363552 5 O -0.331776 7 O -0.420576 APT charges: 1 1 C 0.940907 2 N -0.449979 3 H 0.161986 4 H 0.451812 5 O -0.603478 6 H -0.022643 7 O -0.478604 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.918263 2 N 0.163819 5 O -0.603478 7 O -0.478604 Electronic spatial extent (au): = 262.0658 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4418 Y= 5.0123 Z= 0.6569 Tot= 5.0744 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.4245 YY= -22.1864 ZZ= -21.9458 XY= 0.8677 XZ= 1.5491 YZ= -0.9607 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2389 YY= 1.9992 ZZ= 2.2398 XY= 0.8677 XZ= 1.5491 YZ= -0.9607 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3816 YYY= 5.0954 ZZZ= 1.7338 XYY= 1.3696 XXY= 7.8701 XXZ= 1.4627 XZZ= 1.0875 YZZ= 0.2833 YYZ= -1.9128 XYZ= -0.4158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -234.3279 YYYY= -72.8889 ZZZZ= -23.6637 XXXY= 1.0579 XXXZ= 2.4813 YYYX= 3.8507 YYYZ= -2.6780 ZZZX= 2.2518 ZZZY= -0.5583 XXYY= -44.6799 XXZZ= -38.3652 YYZZ= -17.8299 XXYZ= -0.5398 YYXZ= -1.3399 ZZXY= 2.0239 N-N= 1.179465055471D+02 E-N=-8.122407543319D+02 KE= 2.442335515567D+02 Exact polarizability: 42.737 -2.714 35.691 -0.382 -0.148 21.771 Approx polarizability: 62.644 -4.659 56.683 -1.267 0.347 30.452 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 ----1470.2454 -4.8520 0.0006 0.0009 0.0011 0.8115 Low frequencies --- 5.9455 219.9617 261.5036 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 13.4624531 8.0204773 2.6214519 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 -- -1470.2453 219.9616 261.5035 Red. masses -- 1.1122 2.7471 4.8730 Frc consts -- 1.4165 0.0783 0.1963 IR Inten -- 809.0878 6.3257 0.5222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.00 0.04 0.18 -0.06 -0.04 0.16 2 7 0.05 -0.04 0.03 0.03 0.07 -0.12 0.01 -0.14 -0.17 3 1 -0.01 0.01 0.03 -0.03 -0.07 -0.46 -0.16 -0.13 -0.30 4 1 -0.56 0.78 0.28 0.19 0.36 -0.09 0.16 0.23 -0.09 5 8 0.00 0.00 -0.00 0.14 -0.05 -0.12 -0.28 0.06 -0.08 6 1 -0.02 -0.01 -0.03 -0.11 0.05 0.68 0.09 0.12 0.70 7 8 0.00 -0.02 -0.04 -0.16 -0.06 0.09 0.30 0.08 0.09 4 5 6 A A A Frequencies -- 594.5363 728.4537 835.2877 Red. masses -- 1.5948 5.9969 3.7844 Frc consts -- 0.3321 1.8749 1.5557 IR Inten -- 14.8563 62.5999 3.4170 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.01 0.30 -0.18 -0.04 0.01 -0.13 -0.02 2 7 0.07 0.05 0.13 0.16 -0.19 -0.11 0.19 0.32 -0.06 3 1 -0.14 -0.17 -0.51 -0.01 0.12 0.30 0.29 0.53 0.43 4 1 0.61 0.36 -0.06 -0.26 -0.20 0.21 -0.29 -0.16 -0.01 5 8 -0.09 -0.01 -0.03 -0.10 0.01 0.03 -0.17 -0.07 0.01 6 1 0.10 -0.10 -0.35 0.53 -0.02 0.30 -0.16 -0.19 0.28 7 8 -0.04 0.01 -0.03 -0.28 0.30 0.04 0.01 -0.12 0.01 7 8 9 A A A Frequencies -- 973.4195 1047.8272 1178.4795 Red. masses -- 2.2021 2.4833 1.1222 Frc consts -- 1.2294 1.6064 0.9183 IR Inten -- 27.7797 6.7308 30.2265 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.04 0.20 0.19 -0.08 -0.17 -0.04 0.02 -0.05 2 7 -0.14 0.04 -0.08 -0.18 0.07 0.08 0.02 -0.05 -0.02 3 1 -0.38 0.31 0.24 -0.39 0.02 -0.18 -0.25 0.39 0.56 4 1 -0.16 0.10 -0.08 -0.04 0.20 -0.02 0.55 0.37 -0.13 5 8 -0.00 0.03 -0.05 0.00 0.05 0.04 0.01 0.00 0.01 6 1 0.28 -0.10 -0.68 0.16 0.05 0.79 -0.02 0.05 0.07 7 8 0.02 -0.06 0.00 0.03 -0.07 -0.02 -0.01 -0.02 0.01 10 11 12 A A A Frequencies -- 1384.0556 1399.4586 1836.5817 Red. masses -- 1.1922 1.1492 8.8801 Frc consts -- 1.3456 1.3260 17.6477 IR Inten -- 97.7096 8.1341 252.4878 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.01 -0.05 0.01 -0.00 0.33 0.57 -0.05 2 7 -0.09 0.00 -0.01 -0.03 0.04 -0.00 0.01 -0.03 0.01 3 1 0.78 -0.26 0.27 0.29 -0.07 0.07 -0.29 0.05 -0.10 4 1 0.21 0.29 -0.09 0.03 0.10 -0.03 -0.01 0.04 0.12 5 8 -0.02 0.01 -0.00 -0.01 -0.07 0.01 -0.21 -0.40 0.03 6 1 -0.24 -0.20 0.00 0.81 0.47 0.01 -0.45 0.22 -0.04 7 8 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 13 14 15 A A A Frequencies -- 2831.3683 2956.1902 3470.6283 Red. masses -- 1.0590 1.0890 1.0783 Frc consts -- 5.0020 5.6069 7.6525 IR Inten -- 182.9802 54.4857 22.1778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.04 -0.08 0.01 0.00 -0.00 0.00 2 7 -0.03 0.02 -0.05 0.00 0.00 -0.00 -0.03 -0.06 0.03 3 1 0.04 0.06 -0.03 0.01 -0.01 0.01 0.38 0.82 -0.42 4 1 0.30 -0.08 0.94 -0.00 0.00 -0.01 -0.01 -0.01 -0.05 5 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 1 -0.00 0.01 -0.01 -0.46 0.87 -0.13 -0.01 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 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 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 -- 85.400094 303.115805 378.790211 X 0.999919 -0.004333 0.011927 Y 0.004643 0.999650 -0.026044 Z -0.011810 0.026097 0.999590 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.01421 0.28575 0.22866 Rotational constants (GHZ): 21.13278 5.95397 4.76449 1 imaginary frequencies ignored. Zero-point vibrational energy 117938.3 (Joules/Mol) 28.18794 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 316.48 376.25 855.41 1048.08 1201.79 (Kelvin) 1400.53 1507.59 1695.57 1991.35 2013.51 2642.43 4073.71 4253.30 4993.46 Zero-point correction= 0.044920 (Hartree/Particle) Thermal correction to Energy= 0.049193 Thermal correction to Enthalpy= 0.050138 Thermal correction to Gibbs Free Energy= 0.018382 Sum of electronic and zero-point Energies= -244.996940 Sum of electronic and thermal Energies= -244.992667 Sum of electronic and thermal Enthalpies= -244.991723 Sum of electronic and thermal Free Energies= -245.023478 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.869 13.124 66.835 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.798 Vibrational 29.092 7.162 4.791 Vibration 1 0.647 1.811 1.959 Vibration 2 0.669 1.743 1.652 Vibration 3 0.952 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.350624D-08 -8.455158 -19.468722 Total V=0 0.160971D+13 12.206747 28.107074 Vib (Bot) 0.528007D-20 -20.277360 -46.690348 Vib (Bot) 1 0.899278D+00 -0.046106 -0.106163 Vib (Bot) 2 0.742198D+00 -0.129480 -0.298139 Vib (Bot) 3 0.252563D+00 -0.597630 -1.376094 Vib (V=0) 0.242407D+01 0.384545 0.885448 Vib (V=0) 1 0.152893D+01 0.184388 0.424570 Vib (V=0) 2 0.139491D+01 0.144545 0.332828 Vib (V=0) 3 0.106017D+01 0.025375 0.058427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.354469D+05 4.549578 10.475791 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006421 0.000004503 0.000010495 2 7 0.000034423 0.000032466 -0.000051131 3 1 -0.000005843 -0.000003018 -0.000008321 4 1 0.000006361 -0.000046424 0.000005212 5 8 0.000008117 -0.000005351 0.000010168 6 1 -0.000004465 0.000007410 0.000001219 7 8 -0.000045014 0.000010413 0.000032358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051131 RMS 0.000022695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061556 RMS 0.000018885 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 --- -0.07473 0.00403 0.03152 0.05061 0.06529 Eigenvalues --- 0.08993 0.13648 0.16015 0.17916 0.23765 Eigenvalues --- 0.24693 0.30616 0.31560 0.42992 0.91708 Eigenvectors required to have negative eigenvalues: R7 R5 D2 D5 D6 1 -0.75550 0.39281 0.27377 0.25640 -0.21290 D3 A5 R1 A6 D4 1 -0.19552 0.14460 -0.10114 0.07256 -0.07134 Angle between quadratic step and forces= 81.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050310 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70286 -0.00002 0.00000 -0.00001 -0.00001 2.70284 R2 2.24891 -0.00001 0.00000 -0.00002 -0.00002 2.24889 R3 2.08765 -0.00000 0.00000 -0.00000 -0.00000 2.08765 R4 1.92536 -0.00001 0.00000 -0.00001 -0.00001 1.92535 R5 2.07198 -0.00001 0.00000 -0.00029 -0.00029 2.07169 R6 2.81435 0.00006 0.00000 0.00017 0.00017 2.81452 R7 2.59236 -0.00003 0.00000 0.00038 0.00038 2.59274 A1 2.16721 -0.00001 0.00000 -0.00001 -0.00001 2.16720 A2 1.93328 0.00000 0.00000 -0.00002 -0.00002 1.93326 A3 2.18198 0.00000 0.00000 0.00003 0.00003 2.18200 A4 1.99862 -0.00001 0.00000 -0.00007 -0.00007 1.99855 A5 2.11186 0.00002 0.00000 0.00007 0.00007 2.11192 A6 2.09491 0.00002 0.00000 0.00009 0.00009 2.09500 A7 2.03837 -0.00000 0.00000 -0.00015 -0.00015 2.03822 A8 1.96097 0.00000 0.00000 0.00002 0.00002 1.96099 D1 2.75054 -0.00000 0.00000 -0.00096 -0.00096 2.74958 D2 -0.94223 0.00001 0.00000 -0.00129 -0.00129 -0.94352 D3 0.33708 -0.00002 0.00000 -0.00101 -0.00101 0.33606 D4 -0.42996 -0.00000 0.00000 -0.00098 -0.00098 -0.43093 D5 2.16046 0.00001 0.00000 -0.00131 -0.00131 2.15915 D6 -2.84342 -0.00002 0.00000 -0.00103 -0.00103 -2.84445 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.781417D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4303 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1901 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1047 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0189 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0964 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4893 -DE/DX = 0.0001 ! ! R7 R(4,7) 1.3718 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.1721 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7687 -DE/DX = 0.0 ! ! A3 A(5,1,6) 125.0182 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.5126 -DE/DX = 0.0 ! ! A5 A(1,2,4) 121.0005 -DE/DX = 0.0 ! ! A6 A(1,2,7) 120.0296 -DE/DX = 0.0 ! ! A7 A(3,2,4) 116.79 -DE/DX = 0.0 ! ! A8 A(3,2,7) 112.3555 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 157.5944 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -53.9855 -DE/DX = 0.0 ! ! D3 D(5,1,2,7) 19.313 -DE/DX = 0.0 ! ! D4 D(6,1,2,3) -24.6347 -DE/DX = 0.0 ! ! D5 D(6,1,2,4) 123.7854 -DE/DX = 0.0 ! ! D6 D(6,1,2,7) -162.916 -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 0.199643D+01 0.507442D+01 0.169265D+02 x 0.158015D+01 0.401635D+01 0.133971D+02 y 0.121794D+01 0.309571D+01 0.103262D+02 z 0.739789D-01 0.188035D+00 0.627219D+00 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 0.333996D+02 0.494930D+01 0.550684D+01 aniso 0.190807D+02 0.282747D+01 0.314599D+01 xx 0.325407D+02 0.482204D+01 0.536524D+01 yx 0.637311D+01 0.944397D+00 0.105078D+01 yy 0.258589D+02 0.383189D+01 0.426356D+01 zx -0.184668D+01 -0.273650D+00 -0.304477D+00 zy -0.364088D+01 -0.539523D+00 -0.600300D+00 zz 0.417990D+02 0.619398D+01 0.689173D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 7 -2.13927733 -1.64890474 0.10015573 1 -2.07792916 -2.95188912 1.51630949 1 -4.01601827 -0.99917965 -0.49042510 8 0.64891881 1.11684327 -1.84096975 1 0.90959398 0.14713179 1.87331026 8 -3.21915535 -2.70090370 -2.27633677 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.199643D+01 0.507442D+01 0.169265D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.199643D+01 0.507442D+01 0.169265D+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 0.333996D+02 0.494930D+01 0.550684D+01 aniso 0.190807D+02 0.282747D+01 0.314599D+01 xx 0.330163D+02 0.489252D+01 0.544366D+01 yx 0.100432D+02 0.148826D+01 0.165591D+01 yy 0.312341D+02 0.462841D+01 0.514980D+01 zx 0.376777D+01 0.558326D+00 0.621222D+00 zy 0.793091D+00 0.117524D+00 0.130763D+00 zz 0.359483D+02 0.532699D+01 0.592707D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\Freq\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\10- Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\CH3O2N TS formamide-N-oxide to anti-N-hydroxyformamid e\\0,1\C,0.,0.,0.\N,0.,0.,1.430289305\H,0.9270289744,0.,1.8530061758\H ,-0.8006508298,0.4921770092,1.9950071733\O,-0.9102817891,-0.3752951226 ,-0.6684414993\H,0.9389371183,0.4305666736,-0.3917369162\O,-0.96241944 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00446,-0.00000741,-0.00000122,0.00004501,-0.00001041,-0.00003236\\\@ The archive entry for this job was punched. IT IS NOT EASY TO DESCRIBE THE SEA WITH THE MOUTH -- KOKYU Job cpu time: 0 days 0 hours 3 minutes 44.6 seconds. Elapsed time: 0 days 0 hours 3 minutes 44.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Jan 10 03:51:09 2024.