Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/634728/Gau-138342.inp" -scrdir="/scratch/webmo-5066/634728/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 138343. 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). 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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 ****************************************** %mem=3gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTight) Geom=Co nnectivity int=ultrafine FREQ ---------------------------------------------------------------------- 1/6=50,7=1,8=10,18=20,19=15,26=4,38=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=-5,75=-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//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,7=1,8=10,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ CH3O2N carbamic acid (1) ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 Variables: B1 1.20969 B2 1.36296 B3 0.96716 B4 1.35479 B5 1.00477 B6 1.00414 A1 123.3999 A2 105.85359 A3 125.79438 A4 121.20574 A5 118.35224 D1 0. D2 180. D3 180. D4 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2097 estimate D2E/DX2 ! ! R2 R(1,3) 1.363 estimate D2E/DX2 ! ! R3 R(1,5) 1.3548 estimate D2E/DX2 ! ! R4 R(3,4) 0.9672 estimate D2E/DX2 ! ! R5 R(5,6) 1.0048 estimate D2E/DX2 ! ! R6 R(5,7) 1.0041 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.3999 estimate D2E/DX2 ! ! A2 A(2,1,5) 125.7944 estimate D2E/DX2 ! ! A3 A(3,1,5) 110.8057 estimate D2E/DX2 ! ! A4 A(1,3,4) 105.8536 estimate D2E/DX2 ! ! A5 A(1,5,6) 121.2057 estimate D2E/DX2 ! ! A6 A(1,5,7) 118.3522 estimate D2E/DX2 ! ! A7 A(6,5,7) 120.442 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,5,7) 0.0 estimate D2E/DX2 ! ! D5 D(3,1,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(3,1,5,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.209687 3 8 0 1.137861 0.000000 -0.750279 4 1 0 1.870589 0.000000 -0.118998 5 7 0 -1.098901 0.000000 -0.792388 6 1 0 -1.018518 0.000000 -1.793940 7 1 0 -2.002535 0.000000 -0.354515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209687 0.000000 3 O 1.362955 2.266317 0.000000 4 H 1.874371 2.294451 0.967164 0.000000 5 N 1.354792 2.283832 2.237158 3.044885 0.000000 6 H 2.062911 3.171617 2.395663 3.339517 1.004773 7 H 2.033674 2.541038 3.165236 3.880279 1.004136 6 7 6 H 0.000000 7 H 1.743627 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.129596 -0.000000 2 8 0 -0.075877 1.336901 -0.000000 3 8 0 -1.088560 -0.690577 0.000000 4 1 0 -1.859442 -0.106499 0.000000 5 7 0 1.146439 -0.592304 -0.000000 6 1 0 1.129036 -1.596926 -0.000000 7 1 0 2.020829 -0.098613 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5966253 10.8455501 5.6042598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5169327982 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= 7.25D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 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 (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. 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) = -245.232857584 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.17503 -19.10415 -14.35070 -10.33221 -1.11977 Alpha occ. eigenvalues -- -1.02446 -0.92937 -0.65807 -0.57738 -0.52105 Alpha occ. eigenvalues -- -0.48151 -0.46797 -0.42155 -0.33675 -0.29465 Alpha occ. eigenvalues -- -0.29343 Alpha virt. eigenvalues -- -0.00992 0.01847 0.03180 0.04929 0.06388 Alpha virt. eigenvalues -- 0.07838 0.08950 0.11940 0.13430 0.15940 Alpha virt. eigenvalues -- 0.17190 0.19179 0.20265 0.21170 0.23027 Alpha virt. eigenvalues -- 0.25496 0.27035 0.27352 0.29513 0.30157 Alpha virt. eigenvalues -- 0.32593 0.37983 0.45766 0.49220 0.52294 Alpha virt. eigenvalues -- 0.56383 0.62156 0.63503 0.67798 0.69278 Alpha virt. eigenvalues -- 0.70626 0.72292 0.77455 0.78867 0.88108 Alpha virt. eigenvalues -- 0.94456 0.99830 1.00908 1.01702 1.02712 Alpha virt. eigenvalues -- 1.08619 1.12294 1.12402 1.17554 1.20151 Alpha virt. eigenvalues -- 1.20209 1.32082 1.39202 1.43188 1.47590 Alpha virt. eigenvalues -- 1.51212 1.57994 1.62870 1.71210 1.73157 Alpha virt. eigenvalues -- 1.74909 1.78953 1.80205 1.81161 1.93425 Alpha virt. eigenvalues -- 2.00325 2.09013 2.10934 2.21871 2.28675 Alpha virt. eigenvalues -- 2.34559 2.48086 2.56958 2.62685 2.66575 Alpha virt. eigenvalues -- 2.72229 2.77838 2.80219 2.92510 3.20924 Alpha virt. eigenvalues -- 3.23526 3.30308 3.41219 3.46938 3.50762 Alpha virt. eigenvalues -- 3.63217 3.82704 3.83677 4.80813 4.83127 Alpha virt. eigenvalues -- 4.90256 4.92721 4.94661 4.99334 5.04073 Alpha virt. eigenvalues -- 5.16708 5.19849 5.33348 5.63531 5.89999 Alpha virt. eigenvalues -- 6.09618 6.75222 6.80727 6.86083 6.95689 Alpha virt. eigenvalues -- 6.99132 7.08575 7.16544 7.21103 7.28367 Alpha virt. eigenvalues -- 7.35618 24.04344 35.60044 49.90809 50.01947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.275384 0.422730 0.302706 -0.022223 0.469073 -0.015003 2 O 0.422730 8.236255 -0.096578 0.027887 -0.084604 0.005811 3 O 0.302706 -0.096578 8.047976 0.270237 -0.082143 -0.000005 4 H -0.022223 0.027887 0.270237 0.414708 0.007562 -0.000521 5 N 0.469073 -0.084604 -0.082143 0.007562 6.369319 0.357647 6 H -0.015003 0.005811 -0.000005 -0.000521 0.357647 0.436703 7 H -0.026788 0.002649 0.007501 -0.000567 0.378056 -0.020695 7 1 C -0.026788 2 O 0.002649 3 O 0.007501 4 H -0.000567 5 N 0.378056 6 H -0.020695 7 H 0.414200 Mulliken charges: 1 1 C 0.594122 2 O -0.514149 3 O -0.449692 4 H 0.302918 5 N -0.414909 6 H 0.236064 7 H 0.245646 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.594122 2 O -0.514149 3 O -0.146773 5 N 0.066801 Electronic spatial extent (au): = 231.1199 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8864 Y= -2.3918 Z= -0.0000 Tot= 2.5508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6272 YY= -26.7833 ZZ= -24.5306 XY= -2.3634 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6866 YY= -4.4696 ZZ= -2.2169 XY= -2.3634 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9551 YYY= -11.6105 ZZZ= -0.0000 XYY= 4.5722 XXY= 0.2495 XXZ= -0.0000 XZZ= -1.7549 YZZ= 0.8121 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.3449 YYYY= -120.5657 ZZZZ= -23.4758 XXXY= 1.5377 XXXZ= 0.0000 YYYX= -4.4502 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -41.8594 XXZZ= -28.5105 YYZZ= -25.3239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.7863 N-N= 1.235169327982D+02 E-N=-8.239042914801D+02 KE= 2.444115507075D+02 Symmetry A' KE= 2.326460172353D+02 Symmetry A" KE= 1.176553347215D+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 0.000000284 0.000000000 0.000000291 2 8 -0.000000179 -0.000000000 0.000000211 3 8 -0.000000293 -0.000000000 -0.000000352 4 1 0.000000436 0.000000000 0.000000449 5 7 -0.000001091 -0.000000000 -0.000000117 6 1 0.000000252 0.000000000 -0.000000215 7 1 0.000000590 0.000000000 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001091 RMS 0.000000350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000590 RMS 0.000000240 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 1.00102 R2 0.00000 0.52355 R3 0.00000 0.00000 0.54014 R4 0.00000 0.00000 0.00000 0.53961 R5 0.00000 0.00000 0.00000 0.00000 0.46859 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.46969 A1 0.00000 0.25000 A2 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 D1 D2 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.02182 D2 0.00000 0.00000 0.00000 0.00000 0.02182 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 D3 D4 D5 D6 D3 0.02290 D4 0.00000 0.02290 D5 0.00000 0.00000 0.02290 D6 0.00000 0.00000 0.00000 0.02290 ITU= 0 Eigenvalues --- 0.02182 0.02255 0.02290 0.02290 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.25000 0.46859 Eigenvalues --- 0.46969 0.52355 0.53961 0.54014 1.00102 RFO step: Lambda= 0.00000000D+00 EMin= 2.18181330D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.18D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28598 0.00000 0.00000 0.00000 0.00000 2.28598 R2 2.57561 0.00000 0.00000 0.00000 0.00000 2.57561 R3 2.56019 0.00000 0.00000 0.00000 0.00000 2.56019 R4 1.82768 0.00000 0.00000 0.00000 0.00000 1.82768 R5 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 R6 1.89754 -0.00000 0.00000 -0.00000 -0.00000 1.89754 A1 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A2 2.19553 -0.00000 0.00000 -0.00000 -0.00000 2.19553 A3 1.93392 -0.00000 0.00000 -0.00000 -0.00000 1.93392 A4 1.84749 0.00000 0.00000 0.00000 0.00000 1.84749 A5 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A6 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 A7 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.216957D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2097 -DE/DX = 0.0 ! ! R2 R(1,3) 1.363 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3548 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9672 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0048 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0041 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.3999 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.7944 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.8057 -DE/DX = 0.0 ! ! A4 A(1,3,4) 105.8536 -DE/DX = 0.0 ! ! A5 A(1,5,6) 121.2057 -DE/DX = 0.0 ! ! A6 A(1,5,7) 118.3522 -DE/DX = 0.0 ! ! A7 A(6,5,7) 120.442 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) 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 8 0 -0.000000 -0.000000 1.209687 3 8 0 1.137861 0.000000 -0.750279 4 1 0 1.870589 0.000000 -0.118998 5 7 0 -1.098901 -0.000000 -0.792388 6 1 0 -1.018518 -0.000000 -1.793940 7 1 0 -2.002535 -0.000000 -0.354515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209687 0.000000 3 O 1.362955 2.266317 0.000000 4 H 1.874371 2.294451 0.967164 0.000000 5 N 1.354792 2.283832 2.237158 3.044885 0.000000 6 H 2.062911 3.171617 2.395663 3.339517 1.004773 7 H 2.033674 2.541038 3.165236 3.880279 1.004136 6 7 6 H 0.000000 7 H 1.743627 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.129596 0.000000 2 8 0 -0.075877 1.336901 0.000000 3 8 0 -1.088560 -0.690577 0.000000 4 1 0 -1.859442 -0.106499 0.000000 5 7 0 1.146439 -0.592304 -0.000000 6 1 0 1.129036 -1.596926 -0.000000 7 1 0 2.020829 -0.098613 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5966253 10.8455501 5.6042598 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 O,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 N,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 Variables: B1=1.20968702 B2=1.36295511 B3=0.96716398 B4=1.35479223 B5=1.00477272 B6=1.00413579 A1=123.3999031 A2=105.8535893 A3=125.7943781 A4=121.2057371 A5=118.3522414 D1=0. D2=180. D3=180. D4=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-42\FOpt\RB3LYP\6-311+G(2d,p)\C1H3N1O2\BESSELMAN\09- Jan-2024\0\\#N B3LYP/6-311+G(2d,p) OPT=(maxstep=10,maxcycles=50,VeryTi ght) Geom=Connectivity int=ultrafine FREQ\\CH3O2N carbamic acid (1)\\0 ,1\C,0.,0.,0.\O,0.,0.,1.209687018\O,1.1378614277,0.,-0.7502786116\H,1. 870589475,0.,-0.1189975516\N,-1.0989007166,0.,-0.7923882931\H,-1.01851 7583,0.,-1.7939404778\H,-2.0025354537,0.,-0.3545150962\\Version=ES64L- G16RevC.01\State=1-A'\HF=-245.2328576\RMSD=3.711e-09\RMSF=3.503e-07\Di pole=-0.2890093,0.,-0.9610297\Quadrupole=4.7186588,-1.6482263,-3.07043 25,0.,2.2625431,0.\PG=CS [SG(C1H3N1O2)]\\@ The archive entry for this job was punched. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 27.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 28.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 09:42:20 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 ---------------------------------------------------------------------- 1/6=50,7=1,8=10,10=4,29=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=-5,75=-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; 1/6=50,7=1,8=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/634728/Gau-138343.chk" ------------------------ CH3O2N carbamic acid (1) ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. O,0,0.,0.,1.209687018 O,0,1.1378614277,0.,-0.7502786116 H,0,1.870589475,0.,-0.1189975516 N,0,-1.0989007166,0.,-0.7923882931 H,0,-1.018517583,0.,-1.7939404778 H,0,-2.0025354537,0.,-0.3545150962 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2097 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.363 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3548 calculate D2E/DX2 analytically ! ! R4 R(3,4) 0.9672 calculate D2E/DX2 analytically ! ! R5 R(5,6) 1.0048 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.0041 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.3999 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.7944 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 110.8057 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 105.8536 calculate D2E/DX2 analytically ! ! A5 A(1,5,6) 121.2057 calculate D2E/DX2 analytically ! ! A6 A(1,5,7) 118.3522 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 120.442 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,5,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,5,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=1.00D-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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 -0.000000 0.000000 1.209687 3 8 0 1.137861 -0.000000 -0.750279 4 1 0 1.870589 -0.000000 -0.118998 5 7 0 -1.098901 0.000000 -0.792388 6 1 0 -1.018518 0.000000 -1.793940 7 1 0 -2.002535 0.000000 -0.354515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.209687 0.000000 3 O 1.362955 2.266317 0.000000 4 H 1.874371 2.294451 0.967164 0.000000 5 N 1.354792 2.283832 2.237158 3.044885 0.000000 6 H 2.062911 3.171617 2.395663 3.339517 1.004773 7 H 2.033674 2.541038 3.165236 3.880279 1.004136 6 7 6 H 0.000000 7 H 1.743627 0.000000 Stoichiometry CH3NO2 Framework group CS[SG(CH3NO2)] Deg. of freedom 11 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.129596 -0.000000 2 8 0 -0.075877 1.336901 -0.000000 3 8 0 -1.088560 -0.690577 -0.000000 4 1 0 -1.859442 -0.106499 -0.000000 5 7 0 1.146439 -0.592304 0.000000 6 1 0 1.129036 -1.596926 0.000000 7 1 0 2.020829 -0.098613 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5966253 10.8455501 5.6042598 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 99 symmetry adapted cartesian basis functions of A' symmetry. There are 35 symmetry adapted cartesian basis functions of A" symmetry. There are 91 symmetry adapted basis functions of A' symmetry. There are 35 symmetry adapted basis functions of A" symmetry. 126 basis functions, 192 primitive gaussians, 134 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 123.5169327982 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= 7.25D-04 NBF= 91 35 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 91 35 Initial guess from the checkpoint file: "/scratch/webmo-5066/634728/Gau-138343.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 (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') Keep R1 ints in memory in symmetry-blocked form, NReq=48703991. 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) = -245.232857584 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -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 0.11892567D+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=48707297. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 7.33D-15 4.17D-09 XBig12= 2.51D+01 2.86D+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= 1.16D+01 1.15D+00. 21 vectors produced by pass 2 Test12= 7.33D-15 4.17D-09 XBig12= 1.07D-01 5.94D-02. 21 vectors produced by pass 3 Test12= 7.33D-15 4.17D-09 XBig12= 5.06D-04 5.00D-03. 21 vectors produced by pass 4 Test12= 7.33D-15 4.17D-09 XBig12= 1.14D-06 1.98D-04. 18 vectors produced by pass 5 Test12= 7.33D-15 4.17D-09 XBig12= 1.36D-09 7.13D-06. 7 vectors produced by pass 6 Test12= 7.33D-15 4.17D-09 XBig12= 1.95D-12 2.68D-07. 1 vectors produced by pass 7 Test12= 7.33D-15 4.17D-09 XBig12= 2.81D-15 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 131 with 24 vectors. Isotropic polarizability for W= 0.000000 29.11 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 -- -19.17503 -19.10415 -14.35070 -10.33221 -1.11977 Alpha occ. eigenvalues -- -1.02446 -0.92937 -0.65807 -0.57738 -0.52105 Alpha occ. eigenvalues -- -0.48151 -0.46797 -0.42155 -0.33675 -0.29465 Alpha occ. eigenvalues -- -0.29343 Alpha virt. eigenvalues -- -0.00992 0.01847 0.03180 0.04929 0.06388 Alpha virt. eigenvalues -- 0.07838 0.08950 0.11940 0.13430 0.15940 Alpha virt. eigenvalues -- 0.17190 0.19179 0.20265 0.21170 0.23027 Alpha virt. eigenvalues -- 0.25496 0.27035 0.27352 0.29513 0.30157 Alpha virt. eigenvalues -- 0.32593 0.37983 0.45766 0.49220 0.52294 Alpha virt. eigenvalues -- 0.56383 0.62156 0.63503 0.67798 0.69278 Alpha virt. eigenvalues -- 0.70626 0.72292 0.77455 0.78867 0.88108 Alpha virt. eigenvalues -- 0.94456 0.99830 1.00908 1.01702 1.02712 Alpha virt. eigenvalues -- 1.08619 1.12294 1.12402 1.17554 1.20151 Alpha virt. eigenvalues -- 1.20209 1.32082 1.39202 1.43188 1.47590 Alpha virt. eigenvalues -- 1.51212 1.57994 1.62870 1.71210 1.73157 Alpha virt. eigenvalues -- 1.74909 1.78953 1.80205 1.81161 1.93425 Alpha virt. eigenvalues -- 2.00325 2.09013 2.10934 2.21871 2.28675 Alpha virt. eigenvalues -- 2.34559 2.48086 2.56958 2.62685 2.66575 Alpha virt. eigenvalues -- 2.72229 2.77838 2.80219 2.92510 3.20924 Alpha virt. eigenvalues -- 3.23526 3.30308 3.41219 3.46938 3.50762 Alpha virt. eigenvalues -- 3.63217 3.82704 3.83677 4.80813 4.83127 Alpha virt. eigenvalues -- 4.90256 4.92721 4.94661 4.99334 5.04073 Alpha virt. eigenvalues -- 5.16708 5.19849 5.33348 5.63531 5.89999 Alpha virt. eigenvalues -- 6.09618 6.75222 6.80727 6.86083 6.95689 Alpha virt. eigenvalues -- 6.99132 7.08575 7.16544 7.21103 7.28367 Alpha virt. eigenvalues -- 7.35618 24.04344 35.60044 49.90809 50.01947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.275384 0.422730 0.302706 -0.022223 0.469073 -0.015003 2 O 0.422730 8.236255 -0.096578 0.027887 -0.084604 0.005811 3 O 0.302706 -0.096578 8.047976 0.270237 -0.082143 -0.000005 4 H -0.022223 0.027887 0.270237 0.414708 0.007562 -0.000521 5 N 0.469073 -0.084604 -0.082143 0.007562 6.369319 0.357647 6 H -0.015003 0.005811 -0.000005 -0.000521 0.357647 0.436703 7 H -0.026788 0.002649 0.007501 -0.000567 0.378056 -0.020695 7 1 C -0.026788 2 O 0.002649 3 O 0.007501 4 H -0.000567 5 N 0.378056 6 H -0.020695 7 H 0.414200 Mulliken charges: 1 1 C 0.594122 2 O -0.514149 3 O -0.449692 4 H 0.302918 5 N -0.414909 6 H 0.236064 7 H 0.245646 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.594122 2 O -0.514149 3 O -0.146773 5 N 0.066801 APT charges: 1 1 C 1.493844 2 O -0.841036 3 O -0.726516 4 H 0.309761 5 N -0.711738 6 H 0.236012 7 H 0.239673 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.493844 2 O -0.841036 3 O -0.416755 5 N -0.236053 Electronic spatial extent (au): = 231.1199 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8864 Y= -2.3918 Z= 0.0000 Tot= 2.5508 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6272 YY= -26.7833 ZZ= -24.5306 XY= -2.3634 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6866 YY= -4.4696 ZZ= -2.2169 XY= -2.3634 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9551 YYY= -11.6105 ZZZ= 0.0000 XYY= 4.5722 XXY= 0.2495 XXZ= -0.0000 XZZ= -1.7549 YZZ= 0.8121 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.3449 YYYY= -120.5657 ZZZZ= -23.4758 XXXY= 1.5377 XXXZ= -0.0000 YYYX= -4.4502 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -41.8594 XXZZ= -28.5105 YYZZ= -25.3239 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 1.7863 N-N= 1.235169327982D+02 E-N=-8.239042930772D+02 KE= 2.444115515634D+02 Symmetry A' KE= 2.326460178477D+02 Symmetry A" KE= 1.176553371571D+01 Exact polarizability: 33.199 -2.149 33.443 0.000 -0.000 20.703 Approx polarizability: 42.348 -2.993 49.669 0.000 -0.000 27.464 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 --- -166.2087 -3.5069 -0.0009 -0.0005 0.0010 2.2680 Low frequencies --- 5.2254 471.3252 490.9379 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.7298802 6.2429329 224.4579166 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 -- -166.2085 471.3252 490.9379 Red. masses -- 1.2322 1.1053 2.7260 Frc consts -- 0.0201 0.1447 0.3871 IR Inten -- 215.7256 71.6106 7.2148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.04 0.14 -0.00 2 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.07 0.14 -0.00 3 8 0.00 0.00 0.01 0.00 0.00 -0.08 0.19 -0.08 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 0.74 0.00 -0.34 -0.00 5 7 -0.00 0.00 -0.13 0.00 -0.00 0.03 -0.13 -0.13 -0.00 6 1 -0.00 -0.00 0.74 -0.00 -0.00 0.50 -0.64 -0.12 -0.00 7 1 -0.00 0.00 0.66 0.00 -0.00 -0.44 0.11 -0.57 0.00 4 5 6 A" A' A" Frequencies -- 582.3127 584.9352 782.5741 Red. masses -- 1.0461 4.5391 9.5726 Frc consts -- 0.2090 0.9150 3.4541 IR Inten -- 57.9214 30.4752 23.5926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.05 -0.15 0.05 -0.00 -0.00 -0.00 0.78 2 8 -0.00 -0.00 -0.02 0.33 0.08 -0.00 0.00 -0.00 -0.25 3 8 0.00 0.00 -0.01 -0.04 -0.24 -0.00 -0.00 0.00 -0.19 4 1 0.00 0.00 0.65 -0.34 -0.65 0.00 -0.00 0.00 0.26 5 7 0.00 -0.00 0.02 -0.16 0.15 0.00 -0.00 0.00 -0.16 6 1 0.00 -0.00 -0.46 0.03 0.15 -0.00 0.00 0.00 -0.44 7 1 0.00 -0.00 0.61 -0.28 0.35 0.00 -0.00 0.00 0.00 7 8 9 A' A' A' Frequencies -- 946.5358 1076.5844 1230.7786 Red. masses -- 4.5923 1.7666 1.5512 Frc consts -- 2.4241 1.2064 1.3844 IR Inten -- 52.8375 50.9065 209.1114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.13 -0.00 -0.07 0.04 -0.00 0.09 0.00 0.00 2 8 0.01 -0.16 -0.00 -0.03 0.11 -0.00 -0.01 0.09 -0.00 3 8 0.31 0.18 0.00 0.01 0.03 0.00 -0.02 -0.12 0.00 4 1 0.24 0.08 -0.00 -0.26 -0.35 -0.00 0.55 0.69 -0.00 5 7 -0.27 0.03 0.00 0.06 -0.18 -0.00 -0.08 -0.04 0.00 6 1 0.23 0.03 -0.00 0.75 -0.20 -0.00 0.22 -0.04 -0.00 7 1 -0.57 0.55 -0.00 -0.22 0.33 0.00 -0.25 0.27 -0.00 10 11 12 A' A' A' Frequencies -- 1420.4645 1616.5233 1810.0425 Red. masses -- 2.7570 1.2640 7.7359 Frc consts -- 3.2775 1.9461 14.9327 IR Inten -- 138.1804 110.2395 592.5765 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.07 -0.00 0.05 0.05 -0.00 -0.15 0.63 -0.00 2 8 -0.04 -0.07 0.00 -0.00 -0.04 -0.00 0.03 -0.35 -0.00 3 8 -0.08 0.03 0.00 -0.01 -0.00 0.00 0.01 -0.07 0.00 4 1 -0.44 -0.51 -0.00 -0.02 -0.03 -0.00 0.32 0.39 -0.00 5 7 -0.10 -0.00 -0.00 -0.10 0.05 -0.00 0.08 -0.11 -0.00 6 1 -0.12 0.01 0.00 0.74 0.04 0.00 -0.04 -0.10 0.00 7 1 -0.38 0.49 0.00 0.26 -0.60 0.00 -0.17 0.37 0.00 13 14 15 A' A' A' Frequencies -- 3620.1854 3753.0426 3800.7078 Red. masses -- 1.0444 1.1071 1.0649 Frc consts -- 8.0646 9.1872 9.0637 IR Inten -- 58.5481 74.5721 95.4722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.04 -0.00 4 1 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.81 -0.58 -0.00 5 7 0.04 -0.03 0.00 -0.05 -0.07 -0.00 0.00 -0.00 0.00 6 1 0.02 0.74 0.00 0.01 0.66 0.00 0.00 0.01 -0.00 7 1 -0.58 -0.33 -0.00 0.65 0.36 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 61.01638 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 155.626413 166.403842 322.030255 X 0.950866 0.309604 0.000000 Y -0.309604 0.950866 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.55655 0.52050 0.26896 Rotational constants (GHZ): 11.59663 10.84555 5.60426 1 imaginary frequencies ignored. Zero-point vibrational energy 132707.4 (Joules/Mol) 31.71784 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 678.13 706.35 837.82 841.59 1125.95 (Kelvin) 1361.85 1548.96 1770.82 2043.73 2325.82 2604.25 5208.64 5399.79 5468.37 Zero-point correction= 0.050546 (Hartree/Particle) Thermal correction to Energy= 0.054376 Thermal correction to Enthalpy= 0.055320 Thermal correction to Gibbs Free Energy= 0.024567 Sum of electronic and zero-point Energies= -245.182312 Sum of electronic and thermal Energies= -245.178482 Sum of electronic and thermal Enthalpies= -245.177538 Sum of electronic and thermal Free Energies= -245.208291 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.121 12.457 64.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.245 Rotational 0.889 2.981 23.637 Vibrational 32.344 6.496 2.842 Vibration 1 0.828 1.314 0.734 Vibration 2 0.847 1.270 0.681 Vibration 3 0.939 1.070 0.481 Vibration 4 0.942 1.064 0.476 Q Log10(Q) Ln(Q) Total Bot 0.501122D-11 -11.300057 -26.019342 Total V=0 0.889776D+12 11.949281 27.514236 Vib (Bot) 0.818281D-23 -23.087098 -53.160007 Vib (Bot) 1 0.357472D+00 -0.446758 -1.028698 Vib (Bot) 2 0.337456D+00 -0.471783 -1.086320 Vib (Bot) 3 0.261078D+00 -0.583230 -1.342938 Vib (Bot) 4 0.259222D+00 -0.586328 -1.350071 Vib (V=0) 0.145291D+01 0.162240 0.373571 Vib (V=0) 1 0.111464D+01 0.047136 0.108534 Vib (V=0) 2 0.110322D+01 0.042663 0.098235 Vib (V=0) 3 0.106406D+01 0.026965 0.062090 Vib (V=0) 4 0.106320D+01 0.026616 0.061285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.187337D+08 7.272624 16.745835 Rotational 0.326902D+05 4.514417 10.394830 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000280 0.000000000 0.000000182 2 8 -0.000000177 -0.000000000 0.000000256 3 8 -0.000000317 -0.000000000 -0.000000323 4 1 0.000000436 0.000000000 0.000000449 5 7 -0.000001046 -0.000000000 -0.000000129 6 1 0.000000251 0.000000000 -0.000000179 7 1 0.000000573 0.000000000 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001046 RMS 0.000000338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000570 RMS 0.000000232 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.80789 R2 0.07779 0.37329 R3 0.07420 0.05086 0.46850 R4 -0.00608 0.00707 -0.00274 0.51944 R5 -0.00266 -0.00194 0.00462 0.00021 0.48252 R6 -0.00276 -0.00152 0.00438 0.00009 -0.00185 A1 0.03003 0.00550 -0.04559 -0.00901 0.00030 A2 0.02451 -0.05486 0.01399 0.00305 0.00625 A3 -0.05454 0.04937 0.03160 0.00596 -0.00655 A4 0.00482 0.03934 0.00536 0.02902 -0.00033 A5 0.00619 -0.00007 0.00752 -0.00084 0.00476 A6 -0.00164 0.00413 0.00792 0.00065 -0.00896 A7 -0.00454 -0.00406 -0.01545 0.00019 0.00420 D1 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D5 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 0.00000 0.00000 -0.00000 0.00000 -0.00000 R6 A1 A2 A3 A4 R6 0.48660 A1 0.00060 0.19436 A2 -0.00544 -0.08773 0.17616 A3 0.00483 -0.10663 -0.08844 0.19506 A4 0.00114 -0.03200 -0.00066 0.03266 0.17796 A5 -0.01016 -0.00353 0.01930 -0.01577 -0.00187 A6 0.00760 0.00051 -0.01916 0.01865 0.00411 A7 0.00256 0.00301 -0.00013 -0.00288 -0.00225 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 0.00000 0.00000 -0.00000 0.00000 0.00000 D4 0.00000 0.00000 -0.00000 0.00000 -0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D6 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A5 A6 A7 D1 D2 A5 0.07910 A6 -0.04334 0.07906 A7 -0.03576 -0.03571 0.07148 D1 -0.00000 -0.00000 0.00000 0.01868 D2 0.00000 0.00000 -0.00000 -0.00556 0.02210 D3 0.00000 0.00000 -0.00000 -0.01414 0.01435 D4 0.00000 0.00000 -0.00000 -0.01283 0.01108 D5 -0.00000 -0.00000 0.00000 0.01080 -0.01411 D6 -0.00000 -0.00000 0.00000 0.01211 -0.01738 D3 D4 D5 D6 D3 0.01859 D4 0.01702 0.01486 D5 -0.01074 -0.00759 0.01491 D6 -0.01230 -0.00975 0.01806 0.02061 ITU= 0 Eigenvalues --- -0.00111 0.01112 0.01825 0.08149 0.10600 Eigenvalues --- 0.11226 0.15555 0.22669 0.28218 0.39269 Eigenvalues --- 0.48168 0.48674 0.49818 0.52569 0.84376 Eigenvalue 1 is -1.11D-03 should be greater than 0.000000 Eigenvector: D5 D4 D3 D6 D2 1 -0.54604 0.50345 -0.49135 0.44876 0.07211 D1 R4 R6 R2 A2 1 0.01897 0.00000 -0.00000 0.00000 0.00000 Angle between quadratic step and forces= 37.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.84D-15 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28598 0.00000 0.00000 0.00000 0.00000 2.28598 R2 2.57561 0.00000 0.00000 0.00000 0.00000 2.57561 R3 2.56019 0.00000 0.00000 0.00000 0.00000 2.56019 R4 1.82768 0.00000 0.00000 0.00000 0.00000 1.82768 R5 1.89875 0.00000 0.00000 0.00000 0.00000 1.89875 R6 1.89754 -0.00000 0.00000 -0.00000 -0.00000 1.89754 A1 2.15373 0.00000 0.00000 0.00000 0.00000 2.15374 A2 2.19553 -0.00000 0.00000 -0.00000 -0.00000 2.19553 A3 1.93392 -0.00000 0.00000 -0.00000 -0.00000 1.93392 A4 1.84749 0.00000 0.00000 0.00000 0.00000 1.84749 A5 2.11544 -0.00000 0.00000 -0.00000 -0.00000 2.11544 A6 2.06564 -0.00000 0.00000 -0.00000 -0.00000 2.06564 A7 2.10211 0.00000 0.00000 0.00000 0.00000 2.10211 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.279439D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2097 -DE/DX = 0.0 ! ! R2 R(1,3) 1.363 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3548 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9672 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0048 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0041 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.3999 -DE/DX = 0.0 ! ! A2 A(2,1,5) 125.7944 -DE/DX = 0.0 ! ! A3 A(3,1,5) 110.8057 -DE/DX = 0.0 ! ! A4 A(1,3,4) 105.8536 -DE/DX = 0.0 ! ! A5 A(1,5,6) 121.2057 -DE/DX = 0.0 ! ! A6 A(1,5,7) 118.3522 -DE/DX = 0.0 ! ! A7 A(6,5,7) 120.442 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,4) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D4 D(2,1,5,7) 0.0 -DE/DX = 0.0 ! ! D5 D(3,1,5,6) 0.0 -DE/DX = 0.0 ! ! D6 D(3,1,5,7) 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 0.100355D+01 0.255076D+01 0.850842D+01 x -0.289009D+00 -0.734588D+00 -0.245032D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.961031D+00 -0.244270D+01 -0.814796D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.291149D+02 0.431438D+01 0.480040D+01 aniso 0.131571D+02 0.194968D+01 0.216931D+01 xx 0.329311D+02 0.487988D+01 0.542960D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.207029D+02 0.306786D+01 0.341345D+01 zx 0.211662D+01 0.313650D+00 0.348983D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.337107D+02 0.499541D+01 0.555814D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 -0.00000000 8 -0.65833312 0.00000000 -2.18912976 8 2.46746433 -0.00000000 0.73850952 1 3.44990320 -0.00000000 -0.80266210 7 -1.55741177 0.00000000 2.03199959 1 -0.86688268 0.00000000 3.80072884 1 -3.43098740 0.00000000 1.73136929 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100355D+01 0.255076D+01 0.850842D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100355D+01 0.255076D+01 0.850842D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.291149D+02 0.431438D+01 0.480040D+01 aniso 0.131571D+02 0.194968D+01 0.216931D+01 xx 0.318283D+02 0.471646D+01 0.524777D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.207029D+02 0.306786D+01 0.341345D+01 zx -0.155051D+01 -0.229763D+00 -0.255645D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.348135D+02 0.515883D+01 0.573997D+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 carbamic acid (1)\\0,1\C,0.,0.,0.\O,0.,0.,1.20 9687018\O,1.1378614277,0.,-0.7502786116\H,1.870589475,0.,-0.1189975516 \N,-1.0989007166,0.,-0.7923882931\H,-1.018517583,0.,-1.7939404778\H,-2 .0025354537,0.,-0.3545150962\\Version=ES64L-G16RevC.01\State=1-A'\HF=- 245.2328576\RMSD=1.616e-09\RMSF=3.385e-07\ZeroPoint=0.0505456\Thermal= 0.0543758\ETot=-245.1784818\HTot=-245.1775376\GTot=-245.2082905\Dipole =-0.2890091,0.,-0.9610307\DipoleDeriv=2.0029386,0.,0.1405259,0.,0.3491 822,0.,0.1246552,0.,2.1294115,-0.683445,0.,-0.0336645,0.,-0.4024532,0. ,-0.0589815,0.,-1.4372084,-1.1790211,0.,0.4046934,0.,-0.3783752,0.,0.3 953927,0.,-0.6221519,0.3709432,0.,-0.02102,0.,0.3426587,0.,-0.0345753, 0.,0.2156802,-0.9141416,0.,-0.4780722,0.,-0.570279,0.,-0.4024534,0.,-0 .6507934,0.1586092,0.,-0.001169,0.,0.3355218,0.,-0.000087,0.,0.2139059 ,0.2441168,0.,-0.0112935,0.,0.3237447,0.,-0.0239507,0.,0.1511563\Polar =32.931069,0.,20.7029207,2.1166161,0.,33.7106945\Quadrupole=4.7186589, -1.648226,-3.0704329,0.,2.2625432,0.\PG=CS [SG(C1H3N1O2)]\NImag=1\\0.6 5786122,0.,0.21883380,0.07363716,0.,0.99558093,-0.12110066,0.,-0.00395 753,0.10447926,0.,-0.08833256,0.,0.,0.04000038,-0.00514613,0.,-0.66829 104,-0.00241483,0.,0.80789030,-0.20589888,0.,0.06008291,0.00006660,0., 0.05078558,0.58429138,0.,-0.06639224,0.,0.,0.02794162,0.,0.,0.03329856 ,0.02610280,0.,-0.15510439,0.06379645,0.,-0.06270608,0.12929875,0.,0.4 4890960,-0.04689717,0.,-0.03091727,0.00889202,0.,-0.00288678,-0.294700 58,0.,-0.19996622,0.33654168,0.,0.00075178,0.,0.,-0.00437899,0.,0.,-0. 00995406,0.,0.,0.00959854,0.02103906,0.,0.02472816,-0.00223909,0.,-0.0 0596736,-0.25328915,0.,-0.25303164,0.22817041,0.,0.23617848,-0.2766967 0,0.,-0.08684398,0.00937912,0.,-0.03631114,-0.08015914,0.,-0.01638261, -0.00314974,0.,0.00494706,0.82225322,0.,-0.05360796,0.,0.,0.02135377,0 .,0.,0.01290297,0.,0.,0.00267925,0.,0.,0.01142690,-0.10045636,0.,-0.19 881979,-0.05438973,0.,-0.07054264,0.01539055,0.,0.02260204,0.00664888, 0.,-0.00259587,-0.05913775,0.,0.86476248,0.01568704,0.,-0.02813719,-0. 00575602,0.,-0.00584344,-0.00167244,0.,0.00161103,0.00034215,0.,0.0004 5821,-0.07923832,0.,0.03703917,0.06425458,0.,-0.00741330,0.,0.,0.00681 874,0.,0.,-0.00069728,0.,0.,-0.00108696,0.,0.,0.00341993,0.,0.,0.00456 195,0.00302353,0.,-0.01732199,-0.00307217,0.,0.00219444,0.00307064,0., 0.00166552,-0.00001408,0.,-0.00023690,0.03446206,0.,-0.46298739,-0.033 27513,0.,0.47987628,-0.02295486,0.,0.01613591,0.00403969,0.,0.00181673 ,-0.00192695,0.,-0.00446020,-0.00102836,0.,0.00091351,-0.39238844,0.,0 .15490525,0.00638301,0.,-0.00419485,0.40787591,0.,-0.00383952,0.,0.,-0 .00340296,0.,0.,0.00290042,0.,0.,0.00239044,0.,0.,0.00182513,0.,0.,-0. 00560308,0.,0.,0.00572957,-0.01820007,0.,0.01922812,0.00227691,0.,-0.0 0257761,-0.00533927,0.,-0.00233505,-0.00103494,0.,0.00092514,0.1592663 5,0.,-0.15241882,0.02814736,0.,-0.00318996,-0.16511634,0.,0.14036818\\ -0.00000028,0.,-0.00000018,0.00000018,0.,-0.00000026,0.00000032,0.,0.0 0000032,-0.00000044,0.,-0.00000045,0.00000105,0.,0.00000013,-0.0000002 5,0.,0.00000018,-0.00000057,0.,0.00000026\\\@ The archive entry for this job was punched. KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 2 minutes 27.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 27.4 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 9 09:44:48 2024.