Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634764/Gau-143873.inp" -scrdir="/scratch/webmo-5066/634764/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 143874. 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 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 5 A4 2 D3 0 O 1 B6 2 A5 3 D4 0 Variables: B1 1.33514 B2 1.00487 B3 1.00487 B4 1.28215 B5 1.50485 B6 1.28215 A1 119.87833 A2 119.87833 A3 124.95365 A4 55.04635 A5 124.95365 D1 180. D2 -180. D3 -180. D4 0. Add virtual bond connecting atoms O7 and C1 Dist= 2.42D+00. Add virtual bond connecting atoms O7 and H6 Dist= 2.46D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 estimate D2E/DX2 ! ! R2 R(1,5) 1.2822 estimate D2E/DX2 ! ! R3 R(1,6) 1.5048 estimate D2E/DX2 ! ! R4 R(1,7) 1.2822 estimate D2E/DX2 ! ! R5 R(2,3) 1.0049 estimate D2E/DX2 ! ! R6 R(2,4) 1.0049 estimate D2E/DX2 ! ! R7 R(6,7) 1.3029 estimate D2E/DX2 ! ! A1 A(2,1,5) 124.9536 estimate D2E/DX2 ! ! A2 A(2,1,7) 124.9536 estimate D2E/DX2 ! ! A3 A(5,1,6) 55.0464 estimate D2E/DX2 ! ! A4 A(5,1,7) 110.0927 estimate D2E/DX2 ! ! A5 A(1,2,3) 119.8783 estimate D2E/DX2 ! ! A6 A(1,2,4) 119.8783 estimate D2E/DX2 ! ! A7 A(3,2,4) 120.2433 estimate D2E/DX2 ! ! A8 L(2,1,6,5,-1) 180.0 estimate D2E/DX2 ! ! A9 L(2,1,6,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 30 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 1.335141 3 1 0 0.871307 0.000000 1.835726 4 1 0 -0.871307 0.000000 1.835726 5 8 0 -1.050874 0.000000 -0.734563 6 1 0 -0.000000 0.000000 -1.504848 7 8 0 1.050874 0.000000 -0.734563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335141 0.000000 3 H 2.032010 1.004869 0.000000 4 H 2.032010 1.004869 1.742613 0.000000 5 O 1.282154 2.321209 3.209543 2.576554 0.000000 6 H 1.504848 2.839989 3.452334 3.452334 1.302948 7 O 1.282154 2.321209 2.576554 3.209543 2.101747 6 7 6 H 0.000000 7 O 1.302948 0.000000 Stoichiometry CH3NO2 Framework group C2V[C2(HCN),SGV(H2O2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.007513 2 7 0 0.000000 0.000000 1.342654 3 1 0 0.000000 0.871307 1.843239 4 1 0 -0.000000 -0.871307 1.843239 5 8 0 -0.000000 -1.050874 -0.727050 6 1 0 -0.000000 -0.000000 -1.497335 7 8 0 0.000000 1.050874 -0.727050 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7116172 9.8734856 5.7401257 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.8596284054 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 6.31D-04 NBF= 54 13 22 37 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 54 13 22 37 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (A2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=40393029. 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) = -245.177062622 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13592 -19.13589 -14.37258 -10.34338 -1.14005 Alpha occ. eigenvalues -- -0.98998 -0.95600 -0.64543 -0.57952 -0.51890 Alpha occ. eigenvalues -- -0.47827 -0.45233 -0.44118 -0.32159 -0.30986 Alpha occ. eigenvalues -- -0.29933 Alpha virt. eigenvalues -- -0.01634 0.02026 0.02690 0.04387 0.06164 Alpha virt. eigenvalues -- 0.08233 0.08436 0.09751 0.12962 0.14176 Alpha virt. eigenvalues -- 0.17842 0.19803 0.20113 0.21751 0.22593 Alpha virt. eigenvalues -- 0.24351 0.26244 0.27379 0.27749 0.31002 Alpha virt. eigenvalues -- 0.34711 0.40166 0.42102 0.46820 0.48901 Alpha virt. eigenvalues -- 0.55168 0.62103 0.62800 0.66270 0.68063 Alpha virt. eigenvalues -- 0.68082 0.69932 0.75546 0.77380 0.91268 Alpha virt. eigenvalues -- 0.96414 0.98212 1.03189 1.05302 1.06351 Alpha virt. eigenvalues -- 1.06358 1.09950 1.10155 1.14376 1.15550 Alpha virt. eigenvalues -- 1.22662 1.32617 1.36797 1.49850 1.53509 Alpha virt. eigenvalues -- 1.57038 1.57615 1.62343 1.66312 1.74625 Alpha virt. eigenvalues -- 1.74777 1.77225 1.78285 1.79340 1.80776 Alpha virt. eigenvalues -- 2.08117 2.15588 2.17829 2.23287 2.27805 Alpha virt. eigenvalues -- 2.39865 2.58427 2.59761 2.65698 2.71007 Alpha virt. eigenvalues -- 2.71931 2.76359 2.80385 2.91952 3.21987 Alpha virt. eigenvalues -- 3.25925 3.26520 3.37412 3.42006 3.54106 Alpha virt. eigenvalues -- 3.63824 3.79254 3.81383 4.79948 4.82029 Alpha virt. eigenvalues -- 4.90099 4.91806 4.97012 4.97070 5.01768 Alpha virt. eigenvalues -- 5.06028 5.21372 5.36816 5.45103 5.92696 Alpha virt. eigenvalues -- 5.94577 6.75627 6.79951 6.92053 6.95478 Alpha virt. eigenvalues -- 7.01898 7.03566 7.19461 7.21623 7.26187 Alpha virt. eigenvalues -- 7.43067 24.05613 35.61632 49.93679 50.00322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.326358 0.478220 -0.020478 -0.020478 0.317264 -0.050573 2 N 0.478220 6.286528 0.372051 0.372051 -0.059288 0.004088 3 H -0.020478 0.372051 0.419092 -0.021933 0.004373 -0.001234 4 H -0.020478 0.372051 -0.021933 0.419092 -0.001352 -0.001234 5 O 0.317264 -0.059288 0.004373 -0.001352 8.300149 0.151083 6 H -0.050573 0.004088 -0.001234 -0.001234 0.151083 0.400878 7 O 0.317264 -0.059288 -0.001352 0.004373 -0.160760 0.151083 7 1 C 0.317264 2 N -0.059288 3 H -0.001352 4 H 0.004373 5 O -0.160760 6 H 0.151083 7 O 8.300149 Mulliken charges: 1 1 C 0.652425 2 N -0.394360 3 H 0.249481 4 H 0.249481 5 O -0.551469 6 H 0.345911 7 O -0.551469 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.652425 2 N 0.104602 5 O -0.205558 7 O -0.551469 Electronic spatial extent (au): = 226.9005 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 3.2166 Tot= 3.2166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5379 YY= -27.0556 ZZ= -16.7888 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7437 YY= -4.2615 ZZ= 6.0053 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 7.3601 XYY= -0.0000 XXY= 0.0000 XXZ= -1.4235 XZZ= -0.0000 YZZ= 0.0000 YYZ= 8.8836 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.1691 YYYY= -110.1726 ZZZZ= -112.8798 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -22.0884 XXZZ= -31.0480 YYZZ= -34.8848 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.248596284054D+02 E-N=-8.263785621934D+02 KE= 2.443568605496D+02 Symmetry A1 KE= 1.556198843247D+02 Symmetry A2 KE= 4.864434143242D+00 Symmetry B1 KE= 6.910218366258D+00 Symmetry B2 KE= 7.696232371540D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 -0.000067581 2 7 0.000000000 0.000000000 0.000038570 3 1 -0.000004779 0.000000000 0.000009823 4 1 0.000004779 0.000000000 0.000009823 5 8 -0.000004813 0.000000000 0.000006899 6 1 -0.000000000 -0.000000000 -0.000004433 7 8 0.000004813 0.000000000 0.000006899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067581 RMS 0.000017532 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058216 RMS 0.000013882 Search for a saddle point. Step number 1 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.58308 R2 0.00000 0.72403 R3 0.00000 0.00000 0.11109 R4 -0.00000 -0.00000 -0.01791 0.70480 R5 0.00000 0.00000 0.00000 -0.00000 0.46843 R6 -0.00000 -0.00000 0.00000 0.00000 -0.00000 R7 -0.00000 -0.00000 0.00805 0.03377 0.00000 A1 0.00000 0.00000 0.00000 -0.00000 0.00000 A2 -0.00000 -0.00000 0.01585 0.04233 -0.00000 A3 0.00000 -0.00000 0.00676 0.03738 -0.00000 A4 0.00000 -0.00000 -0.01585 -0.04233 -0.00000 A5 0.00000 0.00000 -0.00000 -0.00000 0.00000 A6 -0.00000 0.00000 0.00000 -0.00000 0.00000 A7 0.00000 -0.00000 0.00000 0.00000 -0.00000 A8 0.00000 -0.00000 0.00676 0.03738 0.00000 A9 -0.00000 -0.00000 0.00000 0.00000 0.00000 D1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 -0.00000 R6 R7 A1 A2 A3 R6 0.46843 R7 0.00000 0.16012 A1 -0.00000 -0.00000 0.11375 A2 -0.00000 -0.03918 -0.05688 0.09568 A3 0.00000 -0.02381 -0.05687 -0.01169 0.08594 A4 0.00000 0.03918 -0.05687 -0.03881 0.06856 A5 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A6 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 -0.00000 A8 0.00000 -0.02381 0.05688 -0.06856 0.02907 A9 0.00000 -0.00000 -0.00000 0.00000 0.00000 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 -0.00000 0.00000 0.00000 D4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.09568 A5 -0.00000 0.10667 A6 0.00000 -0.05333 0.10667 A7 -0.00000 -0.05333 -0.05333 0.10667 A8 0.01169 0.00000 -0.00000 0.00000 0.08594 A9 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 D3 0.00000 0.00000 -0.00000 0.00000 -0.00000 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 A9 D1 D2 D3 D4 A9 0.24267 D1 -0.00000 0.01912 D2 -0.00000 0.00637 0.01912 D3 0.00000 0.00637 -0.00637 0.01912 D4 -0.00000 -0.00637 0.00637 0.00637 0.01912 ITU= 0 Eigenvalues --- 0.02550 0.02550 0.02550 0.11581 0.16000 Eigenvalues --- 0.16000 0.17667 0.21709 0.22750 0.24267 Eigenvalues --- 0.46843 0.46843 0.58308 0.71594 0.72403 Eigenvectors required to have negative eigenvalues: D1 D4 D3 D2 R3 1 -0.64700 0.52977 -0.44193 0.32470 -0.00000 A5 A6 A3 R4 R5 1 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=2.549742858D-02 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005171 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.60D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52305 0.00006 0.00000 0.00010 0.00010 2.52315 R2 2.42292 -0.00000 0.00000 -0.00000 0.00000 2.42292 R3 2.84375 0.00000 0.00000 0.00002 0.00002 2.84377 R4 2.42292 -0.00000 0.00000 -0.00000 0.00000 2.42292 R5 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 R6 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 R7 2.46221 0.00000 0.00000 0.00002 0.00007 2.46229 A1 2.18085 -0.00001 0.00000 -0.00002 -0.00002 2.18083 A2 2.18085 -0.00000 0.00000 -0.00001 -0.00002 2.18083 A3 0.96074 0.00001 0.00000 0.00003 0.00002 0.96076 A4 1.92148 0.00001 0.00000 0.00004 0.00005 1.92153 A5 2.09227 0.00001 0.00000 0.00004 0.00004 2.09231 A6 2.09227 0.00001 0.00000 0.00004 0.00004 2.09231 A7 2.09864 -0.00001 0.00000 -0.00009 -0.00008 2.09856 A8 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 A9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00010 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00005 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00007 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00008 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-3.903926D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.2822 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5048 -DE/DX = 0.0 ! ! R4 R(1,7) 1.2822 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0049 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0049 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3029 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.9536 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.9536 -DE/DX = 0.0 ! ! A3 A(5,1,6) 55.0464 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.0927 -DE/DX = 0.0 ! ! A5 A(1,2,3) 119.8783 -DE/DX = 0.0 ! ! A6 A(1,2,4) 119.8783 -DE/DX = 0.0 ! ! A7 A(3,2,4) 120.2433 -DE/DX = 0.0 ! ! A8 L(2,1,6,5,-1) 180.0 -DE/DX = 0.0 ! ! A9 L(2,1,6,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.335141 3 1 0 0.871307 0.000000 1.835726 4 1 0 -0.871307 0.000000 1.835726 5 8 0 -1.050874 -0.000000 -0.734563 6 1 0 -0.000000 -0.000000 -1.504848 7 8 0 1.050874 -0.000000 -0.734563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335141 0.000000 3 H 2.032010 1.004869 0.000000 4 H 2.032010 1.004869 1.742613 0.000000 5 O 1.282154 2.321209 3.209543 2.576554 0.000000 6 H 1.504848 2.839989 3.452334 3.452334 1.302948 7 O 1.282154 2.321209 2.576554 3.209543 2.101747 6 7 6 H 0.000000 7 O 1.302948 0.000000 Stoichiometry CH3NO2 Framework group C2V[C2(HCN),SGV(H2O2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.007513 2 7 0 0.000000 -0.000000 1.342654 3 1 0 -0.000000 0.871307 1.843239 4 1 0 -0.000000 -0.871307 1.843239 5 8 0 0.000000 -1.050874 -0.727050 6 1 0 -0.000000 0.000000 -1.497335 7 8 0 0.000000 1.050874 -0.727050 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7116172 9.8734856 5.7401257 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,B5,5,A4,2,D3,0 O,1,B6,2,A5,3,D4,0 Variables: B1=1.33514091 B2=1.00486862 B3=1.00486862 B4=1.28215379 B5=1.50484794 B6=1.28215379 A1=119.87833278 A2=119.87833278 A3=124.95364669 A4=55.04635331 A5=124.95364669 D1=180. D2=180. D3=180. D4=0. 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\C,0.,0.0000000004,0.\N,-0.0000000003,0. 0000000016,1.335140906\H,0.8713067045,0.0000000021,1.8357261316\H,-0.8 713067052,0.0000000018,1.8357261313\O,-1.0508735134,-0.0000000004,-0.7 345632646\H,0.0000000002,-0.0000000008,-1.504847943\O,1.0508735136,0., -0.7345632643\\Version=ES64L-G16RevC.01\State=1-A1\HF=-245.1770626\RMS D=3.894e-09\RMSF=1.753e-05\Dipole=0.,0.,1.2655026\Quadrupole=-3.168344 6,-1.2964291,4.4647737,0.,0.,0.\PG=C02V [C2(H1C1N1),SGV(H2O2)]\\@ The archive entry for this job was punched. UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 18.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 13:35:05 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-5066/634764/Gau-143874.chk" ------ CH3O2N ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.0000000004,0. N,0,-0.0000000003,0.0000000016,1.335140906 H,0,0.8713067045,0.0000000021,1.8357261316 H,0,-0.8713067052,0.0000000018,1.8357261313 O,0,-1.0508735134,-0.0000000004,-0.7345632646 H,0,0.0000000002,-0.0000000008,-1.504847943 O,0,1.0508735136,0.,-0.7345632643 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2822 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5048 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.2822 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0049 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0049 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3029 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 124.9536 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.9536 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 55.0464 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 110.0927 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 119.8783 calculate D2E/DX2 analytically ! ! A6 A(1,2,4) 119.8783 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 120.2433 calculate D2E/DX2 analytically ! ! A8 L(2,1,6,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A9 L(2,1,6,5,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.335141 3 1 0 0.871307 0.000000 1.835726 4 1 0 -0.871307 0.000000 1.835726 5 8 0 -1.050874 -0.000000 -0.734563 6 1 0 0.000000 -0.000000 -1.504848 7 8 0 1.050874 -0.000000 -0.734563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.335141 0.000000 3 H 2.032010 1.004869 0.000000 4 H 2.032010 1.004869 1.742613 0.000000 5 O 1.282154 2.321209 3.209543 2.576554 0.000000 6 H 1.504848 2.839989 3.452334 3.452334 1.302948 7 O 1.282154 2.321209 2.576554 3.209543 2.101747 6 7 6 H 0.000000 7 O 1.302948 0.000000 Stoichiometry CH3NO2 Framework group C2V[C2(HCN),SGV(H2O2)] Deg. of freedom 6 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.007513 2 7 0 0.000000 0.000000 1.342654 3 1 0 0.000000 0.871307 1.843239 4 1 0 -0.000000 -0.871307 1.843239 5 8 0 -0.000000 -1.050874 -0.727050 6 1 0 0.000000 -0.000000 -1.497335 7 8 0 0.000000 1.050874 -0.727050 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7116172 9.8734856 5.7401257 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 60 symmetry adapted cartesian basis functions of A1 symmetry. There are 13 symmetry adapted cartesian basis functions of A2 symmetry. There are 22 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 54 symmetry adapted basis functions of A1 symmetry. There are 13 symmetry adapted basis functions of A2 symmetry. There are 22 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 124.8596283920 Hartrees. NAtoms= 7 NActive= 7 NUniq= 5 SFac= 1.96D+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= 6.31D-04 NBF= 54 13 22 37 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 54 13 22 37 Initial guess from the checkpoint file: "/scratch/webmo-5066/634764/Gau-143874.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=40393029. 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) = -245.177062622 A.U. after 1 cycles NFock= 1 Conv=0.83D-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 0.12171593D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=40396349. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 9.78D-15 5.56D-09 XBig12= 2.54D+01 3.50D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 9.78D-15 5.56D-09 XBig12= 1.26D+01 9.55D-01. 18 vectors produced by pass 2 Test12= 9.78D-15 5.56D-09 XBig12= 1.00D-01 1.01D-01. 18 vectors produced by pass 3 Test12= 9.78D-15 5.56D-09 XBig12= 6.92D-04 7.23D-03. 18 vectors produced by pass 4 Test12= 9.78D-15 5.56D-09 XBig12= 3.66D-06 4.61D-04. 17 vectors produced by pass 5 Test12= 9.78D-15 5.56D-09 XBig12= 9.00D-09 1.98D-05. 6 vectors produced by pass 6 Test12= 9.78D-15 5.56D-09 XBig12= 8.85D-12 5.36D-07. 3 vectors produced by pass 7 Test12= 9.78D-15 5.56D-09 XBig12= 9.48D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 2.05D-15 Solved reduced A of dimension 116 with 18 vectors. Isotropic polarizability for W= 0.000000 29.28 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 (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13592 -19.13589 -14.37258 -10.34338 -1.14005 Alpha occ. eigenvalues -- -0.98998 -0.95600 -0.64543 -0.57952 -0.51890 Alpha occ. eigenvalues -- -0.47827 -0.45233 -0.44118 -0.32159 -0.30986 Alpha occ. eigenvalues -- -0.29933 Alpha virt. eigenvalues -- -0.01634 0.02026 0.02690 0.04387 0.06164 Alpha virt. eigenvalues -- 0.08233 0.08436 0.09751 0.12962 0.14176 Alpha virt. eigenvalues -- 0.17842 0.19803 0.20113 0.21751 0.22593 Alpha virt. eigenvalues -- 0.24351 0.26244 0.27379 0.27749 0.31002 Alpha virt. eigenvalues -- 0.34711 0.40166 0.42102 0.46820 0.48901 Alpha virt. eigenvalues -- 0.55168 0.62103 0.62800 0.66270 0.68063 Alpha virt. eigenvalues -- 0.68082 0.69932 0.75546 0.77380 0.91268 Alpha virt. eigenvalues -- 0.96414 0.98212 1.03189 1.05302 1.06351 Alpha virt. eigenvalues -- 1.06358 1.09950 1.10155 1.14376 1.15550 Alpha virt. eigenvalues -- 1.22662 1.32617 1.36797 1.49850 1.53509 Alpha virt. eigenvalues -- 1.57038 1.57615 1.62343 1.66312 1.74625 Alpha virt. eigenvalues -- 1.74777 1.77225 1.78285 1.79340 1.80776 Alpha virt. eigenvalues -- 2.08117 2.15588 2.17829 2.23287 2.27805 Alpha virt. eigenvalues -- 2.39865 2.58427 2.59761 2.65698 2.71007 Alpha virt. eigenvalues -- 2.71931 2.76359 2.80385 2.91952 3.21987 Alpha virt. eigenvalues -- 3.25925 3.26520 3.37412 3.42006 3.54106 Alpha virt. eigenvalues -- 3.63824 3.79254 3.81383 4.79948 4.82029 Alpha virt. eigenvalues -- 4.90099 4.91806 4.97012 4.97070 5.01768 Alpha virt. eigenvalues -- 5.06028 5.21372 5.36816 5.45103 5.92696 Alpha virt. eigenvalues -- 5.94577 6.75627 6.79951 6.92053 6.95478 Alpha virt. eigenvalues -- 7.01898 7.03566 7.19461 7.21623 7.26187 Alpha virt. eigenvalues -- 7.43067 24.05613 35.61632 49.93679 50.00322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.326358 0.478220 -0.020478 -0.020478 0.317264 -0.050573 2 N 0.478220 6.286527 0.372051 0.372051 -0.059288 0.004088 3 H -0.020478 0.372051 0.419092 -0.021933 0.004373 -0.001234 4 H -0.020478 0.372051 -0.021933 0.419092 -0.001352 -0.001234 5 O 0.317264 -0.059288 0.004373 -0.001352 8.300149 0.151083 6 H -0.050573 0.004088 -0.001234 -0.001234 0.151083 0.400878 7 O 0.317264 -0.059288 -0.001352 0.004373 -0.160760 0.151083 7 1 C 0.317264 2 N -0.059288 3 H -0.001352 4 H 0.004373 5 O -0.160760 6 H 0.151083 7 O 8.300149 Mulliken charges: 1 1 C 0.652424 2 N -0.394360 3 H 0.249481 4 H 0.249481 5 O -0.551469 6 H 0.345911 7 O -0.551469 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.652424 2 N 0.104602 5 O -0.205558 7 O -0.551469 APT charges: 1 1 C 1.298323 2 N -0.681987 3 H 0.250269 4 H 0.250269 5 O -0.808157 6 H 0.499440 7 O -0.808157 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.298323 2 N -0.181449 5 O -0.308717 7 O -0.808157 Electronic spatial extent (au): = 226.9005 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 3.2166 Tot= 3.2166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5379 YY= -27.0556 ZZ= -16.7888 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7437 YY= -4.2615 ZZ= 6.0053 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 7.3601 XYY= -0.0000 XXY= 0.0000 XXZ= -1.4235 XZZ= -0.0000 YZZ= 0.0000 YYZ= 8.8836 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.1691 YYYY= -110.1726 ZZZZ= -112.8798 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -22.0884 XXZZ= -31.0480 YYZZ= -34.8848 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.248596283920D+02 E-N=-8.263785634563D+02 KE= 2.443568609592D+02 Symmetry A1 KE= 1.556198844855D+02 Symmetry A2 KE= 4.864434184058D+00 Symmetry B1 KE= 6.910218416942D+00 Symmetry B2 KE= 7.696232387275D+01 Exact polarizability: 20.258 0.000 32.096 -0.000 -0.000 35.495 Approx polarizability: 27.057 0.000 50.085 -0.000 0.000 48.337 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies ----1919.1355 -5.9539 -4.7992 -3.2295 0.0004 0.0007 Low frequencies --- 0.0010 147.9375 465.7867 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 278.1952338 10.6794151 7.9174016 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 B2 B1 B2 Frequencies -- -1919.1355 147.9369 465.7867 Red. masses -- 1.0940 1.2231 3.0504 Frc consts -- 2.3740 0.0158 0.3899 IR Inten -- 628.0634 224.5641 1.6307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 -0.00 0.01 0.00 -0.00 -0.00 0.16 0.00 2 7 0.00 0.01 -0.00 -0.13 -0.00 -0.00 0.00 -0.18 -0.00 3 1 0.00 0.00 0.01 0.70 -0.00 0.00 -0.00 -0.45 0.47 4 1 0.00 0.00 -0.01 0.70 0.00 -0.00 -0.00 -0.45 -0.47 5 8 -0.00 -0.01 0.03 0.01 0.00 0.00 -0.00 0.05 0.20 6 1 0.00 1.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 0.00 7 8 -0.00 -0.01 -0.03 0.01 0.00 -0.00 0.00 0.05 -0.20 4 5 6 A2 B1 A1 Frequencies -- 545.6980 702.1357 769.4431 Red. masses -- 1.0486 4.1292 8.5190 Frc consts -- 0.1840 1.1994 2.9716 IR Inten -- 0.0000 0.2104 21.3256 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.49 0.00 -0.00 0.00 0.00 0.21 2 7 -0.00 -0.00 0.00 -0.14 -0.00 -0.00 -0.00 -0.00 0.43 3 1 0.71 -0.00 0.00 -0.19 -0.00 -0.00 -0.00 -0.02 0.48 4 1 -0.71 -0.00 0.00 -0.19 -0.00 -0.00 0.00 0.02 0.48 5 8 0.04 0.00 0.00 -0.09 -0.00 0.00 -0.00 0.25 -0.30 6 1 -0.00 -0.00 0.00 -0.81 0.00 -0.00 0.00 0.00 0.01 7 8 -0.04 0.00 -0.00 -0.09 0.00 0.00 -0.00 -0.25 -0.30 7 8 9 B2 A1 B1 Frequencies -- 1072.4717 1094.1841 1111.4482 Red. masses -- 1.5412 8.7236 1.2630 Frc consts -- 1.0444 6.1535 0.9193 IR Inten -- 18.6778 0.2917 94.0739 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.00 0.11 0.10 0.00 -0.00 2 7 -0.00 0.15 -0.00 -0.00 -0.00 -0.34 -0.00 -0.00 0.00 3 1 0.00 -0.23 0.65 -0.00 0.06 -0.47 0.00 0.00 0.00 4 1 -0.00 -0.23 -0.65 -0.00 -0.06 -0.47 0.00 0.00 0.00 5 8 -0.00 -0.06 -0.06 -0.00 0.43 0.13 -0.07 -0.00 -0.00 6 1 0.00 0.04 0.00 0.00 0.00 0.11 0.99 -0.00 -0.00 7 8 -0.00 -0.06 0.06 -0.00 -0.43 0.13 -0.07 0.00 -0.00 10 11 12 A1 B2 A1 Frequencies -- 1537.7833 1619.8129 1650.4437 Red. masses -- 2.2197 5.9304 1.6872 Frc consts -- 3.0927 9.1678 2.7078 IR Inten -- 237.4705 514.2523 406.5472 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.29 -0.00 0.56 0.00 -0.00 -0.00 -0.16 2 7 -0.00 0.00 -0.04 0.00 -0.11 0.00 0.00 0.00 0.16 3 1 0.00 0.29 -0.56 -0.00 0.13 -0.39 0.00 0.40 -0.53 4 1 -0.00 -0.29 -0.56 0.00 0.13 0.39 0.00 -0.40 -0.53 5 8 -0.00 -0.07 -0.07 0.00 -0.19 -0.09 -0.00 0.03 0.03 6 1 -0.00 -0.00 0.32 -0.00 0.49 0.00 0.00 0.00 -0.22 7 8 -0.00 0.07 -0.07 0.00 -0.19 0.09 -0.00 -0.03 0.03 13 14 15 A1 A1 B2 Frequencies -- 2222.3636 3619.9234 3745.9894 Red. masses -- 1.1000 1.0444 1.1072 Frc consts -- 3.2009 8.0636 9.1539 IR Inten -- 12.1314 76.2143 92.0784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 7 -0.00 0.00 0.02 -0.00 -0.00 -0.05 0.00 -0.09 0.00 3 1 -0.00 0.01 0.00 -0.00 0.61 0.35 0.00 0.61 0.35 4 1 0.00 -0.01 0.00 0.00 -0.61 0.35 -0.00 0.61 -0.35 5 8 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.00 -0.00 1.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 8 0.00 -0.01 -0.01 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 -- 131.621324 182.786634 314.407958 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.65805 0.47385 0.27548 Rotational constants (GHZ): 13.71162 9.87349 5.74013 1 imaginary frequencies ignored. Zero-point vibrational energy 121453.4 (Joules/Mol) 29.02806 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.85 670.16 785.14 1010.22 1107.06 (Kelvin) 1543.05 1574.29 1599.13 2212.53 2330.55 2374.62 3197.49 5208.26 5389.64 Zero-point correction= 0.046259 (Hartree/Particle) Thermal correction to Energy= 0.050468 Thermal correction to Enthalpy= 0.051413 Thermal correction to Gibbs Free Energy= 0.020451 Sum of electronic and zero-point Energies= -245.130803 Sum of electronic and thermal Energies= -245.126594 Sum of electronic and thermal Enthalpies= -245.125650 Sum of electronic and thermal Free Energies= -245.156611 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.669 12.892 65.164 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 22.163 Vibrational 29.892 6.931 4.755 Vibration 1 0.617 1.905 2.699 Vibration 2 0.823 1.326 0.749 Vibration 3 0.901 1.149 0.553 Q Log10(Q) Ln(Q) Total Bot 0.391861D-09 -9.406868 -21.660113 Total V=0 0.742756D+12 11.870846 27.333634 Vib (Bot) 0.134373D-20 -20.871689 -48.058839 Vib (Bot) 1 0.137145D+01 0.137181 0.315872 Vib (Bot) 2 0.363410D+00 -0.439604 -1.012224 Vib (Bot) 3 0.288767D+00 -0.539452 -1.242135 Vib (V=0) 0.254698D+01 0.406025 0.934908 Vib (V=0) 1 0.195976D+01 0.292202 0.672820 Vib (V=0) 2 0.111812D+01 0.048487 0.111645 Vib (V=0) 3 0.107740D+01 0.032375 0.074547 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.155667D+05 4.192198 9.652892 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 -0.000067562 2 7 -0.000000000 0.000000000 0.000038580 3 1 -0.000004767 0.000000000 0.000009825 4 1 0.000004767 0.000000000 0.000009825 5 8 -0.000004834 0.000000000 0.000006886 6 1 -0.000000000 -0.000000000 -0.000004440 7 8 0.000004834 0.000000000 0.000006886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067562 RMS 0.000017529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058231 RMS 0.000013885 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.51795 R2 0.04398 0.60234 R3 0.00830 -0.01324 0.13719 R4 0.04689 0.10873 -0.08056 0.54171 R5 0.00616 -0.00412 -0.00068 -0.00313 0.48358 R6 0.00616 -0.00242 0.00175 -0.00351 -0.00106 R7 -0.00902 -0.00090 0.04179 0.09792 0.00220 A1 0.01668 -0.04109 0.00772 -0.02895 0.00316 A2 0.01467 -0.04063 0.02515 0.02810 -0.00302 A3 -0.01869 0.09398 -0.02705 0.01353 -0.00171 A4 -0.03135 0.08172 -0.03287 0.00085 -0.00014 A5 0.00917 0.00317 -0.00440 -0.00343 0.00638 A6 0.00917 -0.00089 0.00527 0.00590 -0.00971 A7 -0.01834 -0.00228 -0.00086 -0.00247 0.00333 A8 -0.00201 0.05289 -0.01933 -0.01542 0.00145 A9 0.00000 0.00000 -0.00000 0.00000 0.00000 D1 0.00000 -0.00000 -0.00000 0.00000 0.00000 D2 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 -0.00000 0.00000 0.00000 -0.00000 -0.00000 R6 R7 A1 A2 A3 R6 0.48358 R7 -0.00191 -0.02404 A1 -0.00389 -0.04413 0.10301 A2 0.00227 -0.03565 -0.02527 0.07373 A3 0.00241 0.11480 -0.06058 -0.02248 0.02794 A4 0.00162 0.07979 -0.07774 -0.04846 0.08306 A5 -0.00971 0.00788 0.01617 -0.01182 -0.00941 A6 0.00638 -0.00848 -0.01507 0.01278 0.00817 A7 0.00333 0.00060 -0.00110 -0.00097 0.00124 A8 -0.00148 0.07067 0.04243 -0.04775 -0.03264 A9 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 0.00000 0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.12620 A5 -0.00436 0.08009 A6 0.00229 -0.04390 0.08009 A7 0.00207 -0.03619 -0.03619 0.07238 A8 0.00532 0.00676 -0.00690 0.00014 0.00979 A9 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 A9 D1 D2 D3 D4 A9 0.21647 D1 0.07947 0.05759 D2 0.08221 0.05484 0.05347 D3 -0.08221 -0.04746 -0.04609 0.05347 D4 -0.07947 -0.05021 -0.04746 0.05484 0.05759 ITU= 0 Eigenvalues --- -0.18394 0.00089 0.01476 0.04995 0.10207 Eigenvalues --- 0.10722 0.13656 0.17372 0.25225 0.37300 Eigenvalues --- 0.47785 0.48548 0.48804 0.53221 0.74410 Eigenvectors required to have negative eigenvalues: R7 A3 A8 R3 R4 1 0.72398 -0.47211 -0.40911 -0.20076 -0.13525 R2 A4 A1 A5 A6 1 0.11397 -0.08570 0.06301 -0.03287 0.03247 Angle between quadratic step and forces= 34.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.47D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52305 0.00006 0.00000 0.00012 0.00012 2.52317 R2 2.42292 0.00000 0.00000 -0.00002 -0.00002 2.42290 R3 2.84375 0.00000 0.00000 0.00000 0.00000 2.84375 R4 2.42292 -0.00000 0.00000 -0.00002 -0.00002 2.42290 R5 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 R6 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 R7 2.46221 0.00000 0.00000 0.00005 0.00005 2.46226 A1 2.18085 -0.00001 0.00000 -0.00002 -0.00002 2.18083 A2 2.18085 -0.00000 0.00000 -0.00002 -0.00002 2.18083 A3 0.96074 0.00001 0.00000 0.00002 0.00002 0.96076 A4 1.92148 0.00001 0.00000 0.00004 0.00004 1.92152 A5 2.09227 0.00001 0.00000 0.00006 0.00006 2.09233 A6 2.09227 0.00001 0.00000 0.00006 0.00006 2.09233 A7 2.09864 -0.00001 0.00000 -0.00011 -0.00011 2.09853 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-4.947877D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.2822 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5048 -DE/DX = 0.0 ! ! R4 R(1,7) 1.2822 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0049 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0049 -DE/DX = 0.0 ! ! R7 R(6,7) 1.3029 -DE/DX = 0.0 ! ! A1 A(2,1,5) 124.9536 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.9536 -DE/DX = 0.0 ! ! A3 A(5,1,6) 55.0464 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.0927 -DE/DX = 0.0 ! ! A5 A(1,2,3) 119.8783 -DE/DX = 0.0 ! ! A6 A(1,2,4) 119.8783 -DE/DX = 0.0 ! ! A7 A(3,2,4) 120.2433 -DE/DX = 0.0 ! ! A8 L(2,1,6,5,-1) 180.0 -DE/DX = 0.0 ! ! A9 L(2,1,6,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126550D+01 0.321659D+01 0.107294D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.126550D+01 0.321659D+01 0.107294D+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 0.292830D+02 0.433929D+01 0.482811D+01 aniso 0.138533D+02 0.205284D+01 0.228410D+01 xx 0.320957D+02 0.475610D+01 0.529187D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.202584D+02 0.300199D+01 0.334016D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.354949D+02 0.525980D+01 0.585231D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 7 -0.00000000 0.00000000 2.52305065 1 1.64653104 0.00000000 3.46901963 1 -1.64653104 0.00000000 3.46901963 8 -1.98586313 0.00000000 -1.38812339 1 -0.00000000 0.00000000 -2.84375047 8 1.98586313 0.00000000 -1.38812339 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.126550D+01 0.321659D+01 0.107294D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.126550D+01 0.321659D+01 0.107294D+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 0.292830D+02 0.433929D+01 0.482811D+01 aniso 0.138533D+02 0.205284D+01 0.228410D+01 xx 0.320957D+02 0.475610D+01 0.529187D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.202584D+02 0.300199D+01 0.334016D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.354949D+02 0.525980D+01 0.585231D+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\C,0.,0.0000000004,0.\N,-0.0000000003,0.00 00000016,1.335140906\H,0.8713067045,0.0000000021,1.8357261316\H,-0.871 3067052,0.0000000018,1.8357261313\O,-1.0508735134,-0.0000000004,-0.734 5632646\H,0.0000000002,-0.0000000008,-1.504847943\O,1.0508735136,0.,-0 .7345632643\\Version=ES64L-G16RevC.01\State=1-A1\HF=-245.1770626\RMSD= 8.337e-10\RMSF=1.753e-05\ZeroPoint=0.0462592\Thermal=0.0504684\ETot=-2 45.1265942\HTot=-245.1256501\GTot=-245.1566115\Dipole=0.,0.,1.2655025\ DipoleDeriv=1.4081777,0.,0.,0.,0.3484479,0.,0.,0.,2.1383444,-0.2835123 ,0.,0.,0.,-0.5293882,0.,0.,0.,-1.2330602,0.2184085,0.,0.0655364,0.,0.3 329344,0.,0.0510958,0.,0.1994636,0.2184084,0.,-0.0655364,0.,0.3329344, 0.,-0.0510958,0.,0.1994636,-1.2378673,0.,-0.2957907,0.,-0.3736182,0.,- 0.0511002,0.,-0.8129854,0.9142524,0.,0.,0.,0.2623079,0.,0.,0.,0.321759 4,-1.2378673,0.,0.2957907,0.,-0.3736182,0.,0.0511002,0.,-0.8129854\Pol ar=32.0957309,0.,20.2584031,0.,0.,35.4948631\Quadrupole=-3.1683437,-1. 2964296,4.4647733,0.,0.,0.\PG=C02V [C2(H1C1N1),SGV(H2O2)]\NImag=1\\0.7 0061136,0.,0.21376515,0.,0.,0.93509679,-0.14174549,0.,0.,0.89093539,0. ,-0.05437610,0.,0.,0.01898991,0.,0.,-0.39245366,0.,0.,0.82166342,0.006 76451,0.,-0.00408464,-0.37393970,0.,-0.16863858,0.37765797,0.,-0.00503 703,0.,0.,0.00079818,0.,0.,0.00594562,-0.03584747,0.,-0.01349967,-0.16 534260,0.,-0.16748620,0.18275900,0.,0.16828166,0.00676451,0.,0.0040846 4,-0.37393970,0.,0.16863858,-0.01207401,0.,0.01599840,0.37765797,0.,-0 .00503703,0.,0.,0.00079818,0.,0.,-0.00493992,0.,0.,0.00594562,0.035847 47,0.,-0.01349967,0.16534260,0.,-0.16748620,-0.01599840,0.,0.01483443, -0.18275900,0.,0.16828166,-0.36497395,0.,-0.14539134,0.01042697,0.,-0. 02145968,0.00299800,0.,0.00394032,-0.00169986,0.,-0.00274823,0.5277943 7,0.,-0.08669487,0.,0.,0.01463936,0.,0.,0.00577371,0.,0.,-0.00325579,0 .,0.,0.05597518,-0.09378391,0.,-0.20294908,-0.05843212,0.,-0.04629434, 0.00444182,0.,-0.00639928,-0.00186008,0.,0.00492620,0.19611597,0.,0.19 376830,0.15755302,0.,0.,-0.02216445,0.,0.,0.00029310,0.,-0.00425588,0. 00029310,0.,0.00425588,-0.00586425,0.,-0.08302222,-0.12424626,0.,0.024 07475,0.,0.,0.00451111,0.,0.,0.00071523,0.,0.,0.00071523,0.,0.,-0.0349 2945,0.,0.,0.03984257,0.,0.,-0.10974564,0.,0.,-0.00164869,-0.00033928, 0.,-0.00065714,0.00033928,0.,-0.00065714,0.00608351,0.,-0.03274816,0., 0.,0.17820492,-0.36497395,0.,0.14539134,0.01042697,0.,0.02145968,-0.00 169986,0.,0.00274823,0.00299800,0.,-0.00394032,-0.16868127,0.,0.036540 54,-0.00586426,0.,-0.00608351,0.52779437,0.,-0.08669487,0.,0.,0.014639 36,0.,0.,-0.00325579,0.,0.,0.00577371,0.,0.,0.04849185,0.,0.,-0.034929 44,0.,0.,0.05597518,0.09378391,0.,-0.20294908,0.05843212,0.,-0.0462943 4,0.00186008,0.,0.00492620,-0.00444182,0.,-0.00639928,-0.03654054,0.,0 .08969635,0.08302222,0.,-0.03274816,-0.19611597,0.,0.19376830\\0.,0.,0 .00006756,0.,0.,-0.00003858,0.00000477,0.,-0.00000983,-0.00000477,0.,- 0.00000983,0.00000483,0.,-0.00000689,0.,0.,0.00000444,-0.00000483,0.,- 0.00000689\\\@ The archive entry for this job was punched. HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 1 minutes 47.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 47.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 13:36:52 2024.