Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/225175/Gau-2195351.inp" -scrdir="/scratch/webmo-1704971/225175/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2195353. 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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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 16-Feb-2025 ****************************************** -------------------------- #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; ---------------------------- C3H7ON dimethyl formamide Cs ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C N 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 3 B4 4 A3 2 D2 0 C 2 B5 3 A4 4 D3 0 H 6 B6 2 A5 3 D4 0 H 6 B7 2 A6 3 D5 0 H 6 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.45216 B2 1.35911 B3 1.21615 B4 1.10484 B5 1.44863 B6 1.0947 B7 1.0947 B8 1.09014 B9 1.09433 B10 1.08743 B11 1.09433 A1 120.48907 A2 125.75214 A3 122.15894 A4 121.68381 A5 110.95695 A6 110.95695 A7 109.67444 A8 110.5158 A9 108.4189 A10 110.5158 D1 0. D2 180. D3 180. D4 119.76231 D5 -119.76231 D6 0. D7 -119.8889 D8 0. D9 119.8889 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 1.452160 3 6 0 1.171184 0.000000 2.141740 4 8 0 2.284267 0.000000 1.651768 5 1 0 1.009783 0.000000 3.234728 6 6 0 -1.281115 0.000000 2.128391 7 1 0 -1.864263 0.887439 1.862380 8 1 0 -1.864263 -0.887439 1.862380 9 1 0 -1.126520 0.000000 3.207513 10 1 0 -0.510740 0.888603 -0.383526 11 1 0 1.031722 0.000000 -0.343586 12 1 0 -0.510740 -0.888603 -0.383526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 N 1.452160 0.000000 3 C 2.441049 1.359115 0.000000 4 O 2.818903 2.292972 1.216152 0.000000 5 H 3.388676 2.048709 1.104841 2.032258 0.000000 6 C 2.484210 1.448634 2.452335 3.597098 2.544051 7 H 2.780555 2.105067 3.174828 4.247612 3.306211 8 H 2.780555 2.105067 3.174828 4.247612 3.306211 9 H 3.399586 2.085740 2.532848 3.748841 2.136477 10 H 1.094332 2.102431 3.161559 3.569888 4.024098 11 H 1.087429 2.071028 2.489236 2.355909 3.578382 12 H 1.094332 2.102431 3.161559 3.569888 4.024098 6 7 8 9 10 6 C 0.000000 7 H 1.094702 0.000000 8 H 1.094702 1.774878 0.000000 9 H 1.090139 1.772342 1.772342 0.000000 10 H 2.773593 2.622235 3.167087 3.750248 0.000000 11 H 3.385245 3.747074 3.747074 4.155516 1.780562 12 H 2.773593 3.167087 2.622235 3.750248 1.777206 11 12 11 H 0.000000 12 H 1.780562 0.000000 Stoichiometry C3H7NO Framework group CS[SG(C3H3NO),X(H4)] Deg. of freedom 19 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 1.452157 0.341327 0.000000 2 7 0 0.000000 0.344489 -0.000000 3 6 0 -0.692128 -0.825191 -0.000000 4 8 0 -0.204581 -1.939338 -0.000000 5 1 0 -1.784762 -0.661410 -0.000000 6 6 0 -0.673439 1.627073 -0.000000 7 1 0 -0.406159 2.209641 0.887439 8 1 0 -0.406159 2.209641 -0.887439 9 1 0 -1.752895 1.474829 -0.000000 10 1 0 1.836794 0.851231 0.888603 11 1 0 1.793496 -0.691141 0.000000 12 1 0 1.836794 0.851231 -0.888603 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9165454 4.1919559 2.9575081 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 132 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 122 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 177 basis functions, 266 primitive gaussians, 187 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 181.5868437019 Hartrees. NAtoms= 12 NActive= 12 NUniq= 10 SFac= 1.44D+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= 177 RedAO= T EigKep= 3.50D-04 NBF= 122 55 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 122 55 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') (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') (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) = -248.595277764 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 177 NBasis= 177 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 177 NOA= 20 NOB= 20 NVA= 157 NVB= 157 **** Warning!!: The largest alpha MO coefficient is 0.16835160D+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= 12 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= 1.05D-13 3.33D-08 XBig12= 3.29D+00 9.26D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.05D-13 3.33D-08 XBig12= 1.56D-02 6.65D-02. 3 vectors produced by pass 2 Test12= 1.05D-13 3.33D-08 XBig12= 6.91D-05 3.02D-03. 3 vectors produced by pass 3 Test12= 1.05D-13 3.33D-08 XBig12= 1.34D-07 1.06D-04. 3 vectors produced by pass 4 Test12= 1.05D-13 3.33D-08 XBig12= 2.92D-10 4.71D-06. 3 vectors produced by pass 5 Test12= 1.05D-13 3.33D-08 XBig12= 7.92D-13 2.38D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 = 153.0195 Anisotropy = 45.5725 XX= 183.3266 YX= -5.2211 ZX= -0.0000 XY= 1.0380 YY= 124.7072 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 151.0248 Eigenvalues: 124.6326 151.0248 183.4012 2 N Isotropic = 132.2582 Anisotropy = 128.5969 XX= 114.6420 YX= 74.2185 ZX= 0.0000 XY= 133.7474 YY= 113.3671 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 168.7654 Eigenvalues: 10.0197 168.7654 217.9894 3 C Isotropic = 19.1795 Anisotropy = 78.8804 XX= -63.8190 YX= -23.5908 ZX= 0.0000 XY= -36.8866 YY= 49.5910 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 71.7664 Eigenvalues: -71.3778 57.1498 71.7664 4 O Isotropic = -70.4901 Anisotropy = 578.8354 XX= -177.0911 YX= -15.1655 ZX= -0.0000 XY= 33.8324 YY= -349.7795 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 315.4002 Eigenvalues: -350.2825 -176.5881 315.4002 5 H Isotropic = 23.6470 Anisotropy = 2.7083 XX= 25.2262 YX= 2.4276 ZX= 0.0000 XY= -2.2154 YY= 25.4028 ZY= -0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 20.3120 Eigenvalues: 20.3120 25.1765 25.4525 6 C Isotropic = 146.6695 Anisotropy = 56.6062 XX= 141.1478 YX= -23.9425 ZX= 0.0000 XY= -27.4651 YY= 169.1342 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 129.7264 Eigenvalues: 125.8751 129.7264 184.4069 7 H Isotropic = 29.2973 Anisotropy = 8.6265 XX= 26.1968 YX= -2.0517 ZX= -0.3667 XY= -0.5413 YY= 31.7930 ZY= 3.9641 XZ= 0.4831 YZ= 3.9963 ZZ= 29.9021 Eigenvalues: 25.5139 27.3296 35.0483 8 H Isotropic = 29.2973 Anisotropy = 8.6265 XX= 26.1968 YX= -2.0517 ZX= 0.3667 XY= -0.5413 YY= 31.7930 ZY= -3.9641 XZ= -0.4831 YZ= -3.9963 ZZ= 29.9021 Eigenvalues: 25.5139 27.3296 35.0483 9 H Isotropic = 28.7658 Anisotropy = 6.2792 XX= 32.4293 YX= -0.7560 ZX= -0.0000 XY= -2.4370 YY= 28.0753 ZY= 0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 25.7929 Eigenvalues: 25.7929 27.5527 32.9520 10 H Isotropic = 29.8772 Anisotropy = 9.2308 XX= 31.8121 YX= 2.1506 ZX= 3.8168 XY= 1.0363 YY= 26.6399 ZY= 1.9151 XZ= 3.5820 YZ= 2.8085 ZZ= 31.1797 Eigenvalues: 25.6339 27.9666 36.0311 11 H Isotropic = 27.4444 Anisotropy = 5.8377 XX= 29.4165 YX= -2.8690 ZX= 0.0000 XY= -0.6816 YY= 29.6943 ZY= -0.0000 XZ= 0.0000 YZ= -0.0000 ZZ= 23.2223 Eigenvalues: 23.2223 27.7747 31.3362 12 H Isotropic = 29.8772 Anisotropy = 9.2308 XX= 31.8121 YX= 2.1506 ZX= -3.8168 XY= 1.0363 YY= 26.6399 ZY= -1.9151 XZ= -3.5820 YZ= -2.8085 ZZ= 31.1797 Eigenvalues: 25.6339 27.9666 36.0311 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") 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') (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 -- -19.09193 -14.35514 -10.26776 -10.21973 -10.20632 Alpha occ. eigenvalues -- -1.04192 -0.95061 -0.74312 -0.71275 -0.57864 Alpha occ. eigenvalues -- -0.52615 -0.48929 -0.47674 -0.42257 -0.42002 Alpha occ. eigenvalues -- -0.41347 -0.39719 -0.38582 -0.26492 -0.25545 Alpha virt. eigenvalues -- -0.00579 0.00264 0.01946 0.02794 0.04263 Alpha virt. eigenvalues -- 0.04489 0.05414 0.06920 0.07263 0.08077 Alpha virt. eigenvalues -- 0.10060 0.11382 0.11505 0.12984 0.14713 Alpha virt. eigenvalues -- 0.16687 0.17030 0.18552 0.20019 0.20703 Alpha virt. eigenvalues -- 0.20837 0.21923 0.24326 0.25234 0.26084 Alpha virt. eigenvalues -- 0.27420 0.27534 0.29318 0.31439 0.36137 Alpha virt. eigenvalues -- 0.37091 0.38762 0.40276 0.44071 0.45083 Alpha virt. eigenvalues -- 0.47566 0.49162 0.50125 0.53205 0.54859 Alpha virt. eigenvalues -- 0.54907 0.57338 0.60323 0.60991 0.61320 Alpha virt. eigenvalues -- 0.64593 0.67318 0.67506 0.67877 0.71281 Alpha virt. eigenvalues -- 0.75057 0.78884 0.79538 0.82646 0.86933 Alpha virt. eigenvalues -- 0.88715 0.93378 0.96606 1.01341 1.04862 Alpha virt. eigenvalues -- 1.07147 1.09622 1.09887 1.13082 1.13823 Alpha virt. eigenvalues -- 1.14348 1.18701 1.22158 1.22955 1.28443 Alpha virt. eigenvalues -- 1.30505 1.35163 1.36033 1.41038 1.43628 Alpha virt. eigenvalues -- 1.44657 1.45914 1.58182 1.61752 1.63822 Alpha virt. eigenvalues -- 1.71150 1.72490 1.77994 1.82609 1.83800 Alpha virt. eigenvalues -- 1.84273 1.90078 1.90314 1.92097 1.95784 Alpha virt. eigenvalues -- 2.01297 2.15000 2.15271 2.16998 2.19016 Alpha virt. eigenvalues -- 2.25258 2.32010 2.32864 2.33565 2.36096 Alpha virt. eigenvalues -- 2.37524 2.42841 2.47118 2.57414 2.59624 Alpha virt. eigenvalues -- 2.62921 2.68743 2.69414 2.73086 2.82058 Alpha virt. eigenvalues -- 2.82379 2.83480 2.99191 3.08654 3.10884 Alpha virt. eigenvalues -- 3.14716 3.24302 3.27976 3.31052 3.32463 Alpha virt. eigenvalues -- 3.34003 3.41626 3.42959 3.49423 3.50997 Alpha virt. eigenvalues -- 3.57299 3.62158 3.67731 3.75982 3.78144 Alpha virt. eigenvalues -- 3.83830 3.92019 3.99978 4.15499 4.22725 Alpha virt. eigenvalues -- 4.22878 4.26239 5.01090 5.03739 5.04868 Alpha virt. eigenvalues -- 5.09584 5.11956 5.19565 5.35121 5.47047 Alpha virt. eigenvalues -- 5.83414 6.06524 6.82314 6.87660 7.03931 Alpha virt. eigenvalues -- 7.24261 7.25754 23.97597 24.06976 24.09493 Alpha virt. eigenvalues -- 35.49846 50.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.904801 0.258934 -0.046353 -0.008875 0.013077 -0.056463 2 N 0.258934 6.481345 0.378366 -0.059348 -0.125240 0.311264 3 C -0.046353 0.378366 4.697664 0.380981 0.439505 -0.096225 4 O -0.008875 -0.059348 0.380981 8.200923 -0.048646 0.016520 5 H 0.013077 -0.125240 0.439505 -0.048646 0.642264 -0.002673 6 C -0.056463 0.311264 -0.096225 0.016520 -0.002673 4.894396 7 H 0.001147 -0.045254 -0.002211 0.000710 0.000131 0.410270 8 H 0.001147 -0.045254 -0.002211 0.000710 0.000131 0.410270 9 H 0.006525 -0.056333 0.008699 0.001171 0.014247 0.404298 10 H 0.408464 -0.045560 -0.000122 0.001364 -0.000205 0.000063 11 H 0.415870 -0.035255 -0.001858 0.006980 0.001124 0.002850 12 H 0.408464 -0.045560 -0.000122 0.001364 -0.000205 0.000063 7 8 9 10 11 12 1 C 0.001147 0.001147 0.006525 0.408464 0.415870 0.408464 2 N -0.045254 -0.045254 -0.056333 -0.045560 -0.035255 -0.045560 3 C -0.002211 -0.002211 0.008699 -0.000122 -0.001858 -0.000122 4 O 0.000710 0.000710 0.001171 0.001364 0.006980 0.001364 5 H 0.000131 0.000131 0.014247 -0.000205 0.001124 -0.000205 6 C 0.410270 0.410270 0.404298 0.000063 0.002850 0.000063 7 H 0.586869 -0.054632 -0.025461 0.009310 -0.000034 -0.003823 8 H -0.054632 0.586869 -0.025461 -0.003823 -0.000034 0.009310 9 H -0.025461 -0.025461 0.558744 0.000021 -0.000316 0.000021 10 H 0.009310 -0.003823 0.000021 0.587599 -0.022715 -0.049097 11 H -0.000034 -0.000034 -0.000316 -0.022715 0.488354 -0.022715 12 H -0.003823 0.009310 0.000021 -0.049097 -0.022715 0.587599 Mulliken charges: 1 1 C -0.306738 2 N 0.027895 3 C 0.243886 4 O -0.493854 5 H 0.066490 6 C -0.294629 7 H 0.122979 8 H 0.122979 9 H 0.113845 10 H 0.114700 11 H 0.167748 12 H 0.114700 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090410 2 N 0.027895 3 C 0.310376 4 O -0.493854 6 C 0.065174 Electronic spatial extent (au): = 444.2822 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1554 Y= 4.1817 Z= 0.0000 Tot= 4.1846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.9685 YY= -37.7986 ZZ= -31.4022 XY= -0.6150 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4213 YY= -5.4089 ZZ= 0.9876 XY= -0.6150 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.9199 YYY= 17.0029 ZZZ= -0.0000 XYY= 0.8976 XXY= -1.4425 XXZ= 0.0000 XZZ= 0.7154 YZZ= -0.0200 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -193.3733 YYYY= -375.0104 ZZZZ= -45.6637 XXXY= -4.1981 XXXZ= -0.0000 YYYX= -10.7008 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -89.1429 XXZZ= -41.4829 YYZZ= -61.9829 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.3568 N-N= 1.815868437019D+02 E-N=-9.434885868860D+02 KE= 2.475951287073D+02 Symmetry A' KE= 2.363586282839D+02 Symmetry A" KE= 1.123650042344D+01 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H7N1O1\ESSELMAN\16-Feb- 2025\0\\#N B3LYP/6-311+G(2d,p) NMR\\C3H7ON dimethyl formamide Cs\\0,1\ C\N,1,1.452160443\C,2,1.359114591,1,120.4890729\O,3,1.21615197,2,125.7 521428,1,0.,0\H,3,1.104840836,4,122.1589398,2,180.,0\C,2,1.448634462,3 ,121.6838103,4,180.,0\H,6,1.09470181,2,110.9569545,3,119.7623133,0\H,6 ,1.09470181,2,110.9569545,3,-119.7623133,0\H,6,1.090139207,2,109.67444 3,3,0.,0\H,1,1.094332218,2,110.5157961,3,-119.8888989,0\H,1,1.08742930 1,2,108.4188984,3,0.,0\H,1,1.094332218,2,110.5157961,3,119.8888989,0\\ Version=ES64L-G16RevC.01\State=1-A'\HF=-248.5952778\RMSD=3.687e-09\Dip ole=-1.6450609,0.,0.0647145\Quadrupole=-4.0233213,0.7342596,3.2890617, 0.,-0.4413196,0.\PG=CS [SG(C3H3N1O1),X(H4)]\\@ The archive entry for this job was punched. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 1 minutes 12.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 12.3 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Feb 16 10:12:37 2025.