Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385151/Gau-216082.inp" -scrdir="/scratch/webmo-1704971/385151/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 216083. 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 17-May-2026 ****************************************** -------------------------- #N B3LYP/6-311+G(2d,p) NMR -------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,74=-5/1,2,3,8; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------------- C2H3O2Cl chloroacetic acid Cs ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.51668 B2 1.35529 B3 0.97066 B4 1.19645 B5 1.78496 B6 1.08865 B7 1.08865 A1 108.81969 A2 107.17571 A3 127.4021 A4 112.99841 A5 109.22273 A6 109.22273 D1 180. D2 180. D3 180. D4 -59.1618 D5 59.1618 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.516680 3 8 0 1.282837 0.000000 1.953885 4 1 0 1.254990 0.000000 2.924141 5 8 0 -0.950452 0.000000 2.243411 6 17 0 -1.643080 0.000000 -0.697392 7 1 0 0.526947 0.882623 -0.358430 8 1 0 0.526947 -0.882623 -0.358430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516680 0.000000 3 O 2.337378 1.355293 0.000000 4 H 3.182075 1.885722 0.970656 0.000000 5 O 2.436442 1.196451 2.251978 2.308109 0.000000 6 Cl 1.784956 2.757141 3.948450 4.638352 3.021267 7 H 1.088654 2.138395 2.587894 3.476254 3.119504 8 H 1.088654 2.138395 2.587894 3.476254 3.119504 6 7 8 6 Cl 0.000000 7 H 2.367052 0.000000 8 H 2.367052 1.765246 0.000000 Stoichiometry C2H3ClO2 Framework group CS[SG(C2HClO2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.838098 -0.000000 2 6 0 0.865791 -0.407183 0.000000 3 8 0 2.168650 -0.033851 0.000000 4 1 0 2.699653 -0.846383 0.000000 5 8 0 0.500267 -1.546432 0.000000 6 17 0 -1.747166 0.472751 -0.000000 7 1 0 0.228045 1.433195 0.882623 8 1 0 0.228045 1.433195 -0.882623 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5531809 2.3101842 1.9178767 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A' symmetry. There are 49 symmetry adapted cartesian basis functions of A" symmetry. There are 112 symmetry adapted basis functions of A' symmetry. There are 49 symmetry adapted basis functions of A" symmetry. 161 basis functions, 251 primitive gaussians, 171 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 214.5373994771 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 161 RedAO= T EigKep= 7.65D-05 NBF= 112 49 NBsUse= 161 1.00D-06 EigRej= -1.00D+00 NBFU= 112 49 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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') (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') (A") (A') (A") (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'. 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) = -688.784293474 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 161 NBasis= 161 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 161 NOA= 24 NOB= 24 NVA= 137 NVB= 137 **** Warning!!: The largest alpha MO coefficient is 0.34467682D+02 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 8 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.10D-13 3.33D-08 XBig12= 4.21D+00 8.24D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.10D-13 3.33D-08 XBig12= 1.49D-02 5.66D-02. 3 vectors produced by pass 2 Test12= 1.10D-13 3.33D-08 XBig12= 6.33D-05 2.54D-03. 3 vectors produced by pass 3 Test12= 1.10D-13 3.33D-08 XBig12= 1.13D-07 1.16D-04. 3 vectors produced by pass 4 Test12= 1.10D-13 3.33D-08 XBig12= 4.28D-10 7.33D-06. 3 vectors produced by pass 5 Test12= 1.10D-13 3.33D-08 XBig12= 1.28D-12 4.83D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 133.7457 Anisotropy = 55.6005 XX= 170.3757 YX= 2.6264 ZX= -0.0000 XY= -11.2393 YY= 128.3756 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 102.4859 Eigenvalues: 102.4859 127.9386 170.8127 2 C Isotropic = 10.1292 Anisotropy = 84.6631 XX= -87.7008 YX= 42.3505 ZX= 0.0000 XY= 21.8783 YY= 51.5171 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 66.5713 Eigenvalues: -94.7517 58.5681 66.5713 3 O Isotropic = 126.6101 Anisotropy = 208.9160 XX= 261.3307 YX= -29.9738 ZX= 0.0000 XY= 103.1046 YY= -27.5254 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 146.0251 Eigenvalues: -32.0822 146.0251 265.8875 4 H Isotropic = 26.1675 Anisotropy = 11.6090 XX= 30.5523 YX= -8.5271 ZX= 0.0000 XY= -2.6135 YY= 24.6575 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 23.2929 Eigenvalues: 21.3029 23.2929 33.9069 5 O Isotropic = -103.1577 Anisotropy = 565.1716 XX= -305.2478 YX= -94.6839 ZX= 0.0000 XY= -39.6488 YY= -277.8485 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 273.6234 Eigenvalues: -360.0974 -222.9989 273.6234 6 Cl Isotropic = 842.1049 Anisotropy = 350.5704 XX= 1071.0052 YX= 29.0209 ZX= -0.0000 XY= 46.6894 YY= 778.1008 ZY= -0.0000 XZ= -0.0000 YZ= -0.0000 ZZ= 677.2087 Eigenvalues: 677.2087 773.2875 1075.8185 7 H Isotropic = 27.6451 Anisotropy = 9.1554 XX= 31.1120 YX= 2.0801 ZX= 2.7787 XY= 2.0696 YY= 26.0206 ZY= 4.0085 XZ= 1.9612 YZ= 4.1695 ZZ= 25.8029 Eigenvalues: 21.8135 27.3732 33.7487 8 H Isotropic = 27.6451 Anisotropy = 9.1554 XX= 31.1120 YX= 2.0801 ZX= -2.7787 XY= 2.0696 YY= 26.0206 ZY= -4.0085 XZ= -1.9612 YZ= -4.1695 ZZ= 25.8029 Eigenvalues: 21.8135 27.3732 33.7487 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") (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') (A") (A') (A") (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 -- -101.55656 -19.19746 -19.14073 -10.33382 -10.26090 Alpha occ. eigenvalues -- -9.47059 -7.23565 -7.22509 -7.22509 -1.13857 Alpha occ. eigenvalues -- -1.05183 -0.87790 -0.75046 -0.62845 -0.53066 Alpha occ. eigenvalues -- -0.51353 -0.51098 -0.44065 -0.43806 -0.43093 Alpha occ. eigenvalues -- -0.35455 -0.31971 -0.31491 -0.31019 Alpha virt. eigenvalues -- -0.02412 -0.02079 0.00341 0.01401 0.04341 Alpha virt. eigenvalues -- 0.05368 0.06132 0.07577 0.07622 0.08608 Alpha virt. eigenvalues -- 0.09732 0.10607 0.11666 0.15631 0.16319 Alpha virt. eigenvalues -- 0.16518 0.19476 0.20536 0.20542 0.20920 Alpha virt. eigenvalues -- 0.25447 0.26404 0.26936 0.28329 0.29057 Alpha virt. eigenvalues -- 0.31295 0.33935 0.36885 0.39256 0.42324 Alpha virt. eigenvalues -- 0.43910 0.44735 0.46040 0.46897 0.48385 Alpha virt. eigenvalues -- 0.51458 0.52440 0.52668 0.54604 0.56839 Alpha virt. eigenvalues -- 0.60355 0.62361 0.65930 0.71947 0.74133 Alpha virt. eigenvalues -- 0.74931 0.76545 0.82523 0.85354 0.96354 Alpha virt. eigenvalues -- 0.96410 0.97971 0.99897 1.04391 1.07222 Alpha virt. eigenvalues -- 1.10343 1.11078 1.15704 1.15936 1.16934 Alpha virt. eigenvalues -- 1.22561 1.24600 1.28910 1.41112 1.46650 Alpha virt. eigenvalues -- 1.50163 1.54441 1.54738 1.58025 1.67255 Alpha virt. eigenvalues -- 1.74170 1.85391 1.88018 1.93024 1.94097 Alpha virt. eigenvalues -- 2.04557 2.09281 2.09845 2.19969 2.21322 Alpha virt. eigenvalues -- 2.25833 2.34338 2.34446 2.37045 2.37594 Alpha virt. eigenvalues -- 2.39763 2.41024 2.49083 2.49832 2.52972 Alpha virt. eigenvalues -- 2.59202 2.62787 2.70330 2.74067 2.81120 Alpha virt. eigenvalues -- 2.83535 2.90923 3.05359 3.14030 3.29757 Alpha virt. eigenvalues -- 3.31318 3.32529 3.38903 3.44346 3.45416 Alpha virt. eigenvalues -- 3.49053 3.55463 3.61774 3.74889 3.85506 Alpha virt. eigenvalues -- 4.15553 4.26792 4.93395 5.03227 5.17072 Alpha virt. eigenvalues -- 5.41053 5.73361 6.07805 6.73118 6.78144 Alpha virt. eigenvalues -- 6.82408 6.93021 6.96736 7.06207 7.10621 Alpha virt. eigenvalues -- 7.18798 7.26089 7.32352 9.75807 23.86997 Alpha virt. eigenvalues -- 24.00919 25.88606 25.97184 26.96923 49.89408 Alpha virt. eigenvalues -- 49.97508 215.74974 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139260 0.130389 -0.126776 0.006722 -0.045013 0.200796 2 C 0.130389 4.858581 0.329377 -0.017715 0.423419 0.085141 3 O -0.126776 0.329377 8.003797 0.264227 -0.096438 0.003922 4 H 0.006722 -0.017715 0.264227 0.419981 0.028272 -0.000330 5 O -0.045013 0.423419 -0.096438 0.028272 8.116528 -0.033054 6 Cl 0.200796 0.085141 0.003922 -0.000330 -0.033054 16.842972 7 H 0.418331 -0.050610 0.004175 -0.000508 -0.003538 -0.041893 8 H 0.418331 -0.050610 0.004175 -0.000508 -0.003538 -0.041893 7 8 1 C 0.418331 0.418331 2 C -0.050610 -0.050610 3 O 0.004175 0.004175 4 H -0.000508 -0.000508 5 O -0.003538 -0.003538 6 Cl -0.041893 -0.041893 7 H 0.540461 -0.035876 8 H -0.035876 0.540461 Mulliken charges: 1 1 C -0.142040 2 C 0.292028 3 O -0.386459 4 H 0.299858 5 O -0.386639 6 Cl -0.015661 7 H 0.169457 8 H 0.169457 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.196873 2 C 0.292028 3 O -0.086601 5 O -0.386639 6 Cl -0.015661 Electronic spatial extent (au): = 571.8401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3869 Y= 1.5863 Z= -0.0000 Tot= 2.8660 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3992 YY= -38.1016 ZZ= -35.0795 XY= -2.3924 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1276 YY= -2.5748 ZZ= 0.4473 XY= -2.3924 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.7660 YYY= 5.5137 ZZZ= -0.0000 XYY= 4.7087 XXY= -15.8287 XXZ= 0.0000 XZZ= 2.6273 YZZ= 0.1224 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -411.3653 YYYY= -191.8663 ZZZZ= -41.8633 XXXY= 20.2582 XXXZ= 0.0000 YYYX= 57.2492 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -105.2835 XXZZ= -90.5156 YYZZ= -34.8028 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 18.2780 N-N= 2.145373994771D+02 E-N=-2.059922404551D+03 KE= 6.869017613979D+02 Symmetry A' KE= 6.305989744426D+02 Symmetry A" KE= 5.630278695526D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C2H3Cl1O2\ESSELMAN\17-May -2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C2H3O2Cl chloroacetic acid Cs\\0, 1\C\C,1,1.516680199\O,2,1.35529272,1,108.8196851\H,3,0.970655674,2,107 .1757111,1,180.,0\O,2,1.196451453,1,127.4020969,3,180.,0\Cl,1,1.784955 871,2,112.9984087,3,180.,0\H,1,1.088654363,2,109.222733,3,-59.16180118 ,0\H,1,1.088654363,2,109.222733,3,59.16180118,0\\Version=ES64L-G16RevC .01\State=1-A'\HF=-688.7842935\RMSD=9.545e-09\Dipole=1.127313,0.,0.023 6663\Quadrupole=-1.2248034,0.3325449,0.8922586,0.,2.258078,0.\PG=CS [S G(C2H1Cl1O2),X(H2)]\\@ The archive entry for this job was punched. HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 54.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.7 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun May 17 08:28:16 2026.