Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/388825/Gau-1445106.inp" -scrdir="/scratch/webmo-1704971/388825/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1445107. 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 22-Jun-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; --------------------------------------- C3H9ON 2-methylaminoethanol conformer 3 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 H 1 B9 2 A8 3 D7 0 H 3 B10 4 A9 5 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 2 B13 1 A12 6 D11 0 Variables: B1 1.46348 B2 1.52233 B3 1.41937 B4 0.96861 B5 1.46014 B6 1.09118 B7 1.09222 B8 1.10094 B9 1.01575 B10 1.10078 B11 1.09171 B12 1.09397 B13 1.10257 A1 109.48567 A2 111.43581 A3 105.75094 A4 114.06366 A5 109.56459 A6 109.36084 A7 113.71919 A8 109.29392 A9 110.41402 A10 107.27143 A11 107.67028 A12 113.23073 D1 -57.40084 D2 39.91322 D3 169.41567 D4 177.33848 D5 -64.72782 D6 55.89634 D7 -67.64094 D8 -82.3581 D9 160.74247 D10 51.1153 D11 -67.4813 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.463481 3 6 0 1.435142 0.000000 1.971287 4 8 0 2.161590 -1.113049 1.473284 5 1 0 1.883758 -1.217131 0.551236 6 6 0 -1.310561 -0.244894 -0.595375 7 1 0 -1.235637 -0.182323 -1.682176 8 1 0 -1.640723 -1.254549 -0.341328 9 1 0 -2.087871 0.458903 -0.259921 10 1 0 0.364698 0.886622 -0.335617 11 1 0 1.930945 0.940638 1.686495 12 1 0 1.451414 -0.063621 3.061025 13 1 0 -0.494173 -0.917765 1.795542 14 1 0 -0.553342 0.848726 1.898371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463481 0.000000 3 C 2.438362 1.522334 0.000000 4 O 2.842871 2.431347 1.419370 0.000000 5 H 2.309505 2.421186 1.923333 0.968606 0.000000 6 C 1.460142 2.452841 3.766512 4.133870 3.530388 7 H 2.095174 3.384553 4.529249 4.729094 3.973611 8 H 2.093411 2.742845 4.047595 4.215498 3.635937 9 H 2.153452 2.745890 4.195295 4.851077 4.386445 10 H 1.015747 2.038592 2.693280 3.240313 2.742231 11 H 2.730863 2.159417 1.100784 2.077567 2.438648 12 H 3.388292 2.159351 1.091714 2.031396 2.795809 13 H 2.076167 1.093967 2.143697 2.682362 2.700458 14 H 2.151822 1.102567 2.163266 3.376406 3.467275 6 7 8 9 10 6 C 0.000000 7 H 1.091176 0.000000 8 H 1.092223 1.763983 0.000000 9 H 1.100940 1.777718 1.772706 0.000000 10 H 2.038209 2.348816 2.933660 2.490736 0.000000 11 H 4.137605 4.757754 4.657008 4.491267 2.558317 12 H 4.585916 5.452732 4.749276 4.881419 3.690676 13 H 2.614523 3.631139 2.448308 2.942790 2.921526 14 H 2.826333 3.787995 3.259205 2.676746 2.415562 11 12 13 14 11 H 0.000000 12 H 1.768564 0.000000 13 H 3.057245 2.473118 0.000000 14 H 2.494998 2.490619 1.770470 0.000000 Stoichiometry C3H9NO Framework group C1[X(C3H9NO)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.865084 -0.242102 0.372949 2 6 0 -0.011454 0.762949 -0.229819 3 6 0 -1.452747 0.489150 0.176641 4 8 0 -1.859109 -0.817182 -0.201483 5 1 0 -1.098780 -1.390592 -0.024571 6 6 0 2.231723 -0.225321 -0.140890 7 1 0 2.830539 -0.967691 0.389178 8 1 0 2.224127 -0.496538 -1.198876 9 1 0 2.728301 0.752738 -0.046658 10 1 0 0.879908 -0.113648 1.380432 11 1 0 -1.565984 0.627144 1.262855 12 1 0 -2.125703 1.193365 -0.316362 13 1 0 0.074832 0.670051 -1.316414 14 1 0 0.264905 1.796677 0.036047 --------------------------------------------------------------------- Rotational constants (GHZ): 12.0589601 2.6435477 2.3896759 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 199 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 282 primitive gaussians, 199 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 191.9742228236 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 189 RedAO= T EigKep= 7.70D-05 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 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. 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) = -249.783594366 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 189 NOA= 21 NOB= 21 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.24672163D+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= 14 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= 1.18D-13 3.33D-08 XBig12= 5.05D+00 3.14D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.18D-13 3.33D-08 XBig12= 6.94D-03 2.77D-02. 3 vectors produced by pass 2 Test12= 1.18D-13 3.33D-08 XBig12= 1.06D-05 1.40D-03. 3 vectors produced by pass 3 Test12= 1.18D-13 3.33D-08 XBig12= 2.24D-08 5.32D-05. 3 vectors produced by pass 4 Test12= 1.18D-13 3.33D-08 XBig12= 7.19D-11 2.05D-06. 3 vectors produced by pass 5 Test12= 1.18D-13 3.33D-08 XBig12= 1.71D-13 8.34D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 18 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 215.3195 Anisotropy = 78.3085 XX= 201.2277 YX= -4.4893 ZX= -10.3754 XY= -14.4753 YY= 182.9365 ZY= -19.9556 XZ= -8.1243 YZ= -21.1396 ZZ= 261.7941 Eigenvalues: 173.1801 205.2531 267.5251 2 C Isotropic = 124.9133 Anisotropy = 34.8741 XX= 141.2308 YX= -1.5400 ZX= 3.2431 XY= -16.6792 YY= 124.4016 ZY= -12.6453 XZ= 11.3678 YZ= -6.6071 ZZ= 109.1074 Eigenvalues: 104.2447 122.3325 148.1627 3 C Isotropic = 117.0962 Anisotropy = 52.3341 XX= 105.9119 YX= 14.0470 ZX= 0.2379 XY= 19.5174 YY= 142.4663 ZY= 16.3644 XZ= 1.8748 YZ= 8.7185 ZZ= 102.9104 Eigenvalues: 96.1761 103.1270 151.9856 4 O Isotropic = 295.3630 Anisotropy = 40.5838 XX= 305.1462 YX= -23.4074 ZX= -8.8142 XY= -2.2275 YY= 285.7841 ZY= 10.3910 XZ= -1.3465 YZ= 34.9409 ZZ= 295.1586 Eigenvalues: 266.0686 297.6015 322.4188 5 H Isotropic = 29.7812 Anisotropy = 15.3268 XX= 35.8067 YX= -3.9322 ZX= 4.4599 XY= -5.0478 YY= 33.8734 ZY= -1.0936 XZ= 1.8835 YZ= -1.8333 ZZ= 19.6636 Eigenvalues: 19.0361 30.3085 39.9991 6 C Isotropic = 144.1514 Anisotropy = 58.9863 XX= 177.0982 YX= -3.6836 ZX= -17.5177 XY= -0.4350 YY= 127.2445 ZY= 1.8551 XZ= -19.6335 YZ= 2.8753 ZZ= 128.1115 Eigenvalues: 121.4236 127.5550 183.4756 7 H Isotropic = 29.1354 Anisotropy = 9.0879 XX= 33.3089 YX= -4.1578 ZX= 1.2476 XY= -2.7373 YY= 28.1835 ZY= -1.6635 XZ= 0.0207 YZ= -1.0758 ZZ= 25.9139 Eigenvalues: 25.1137 27.0985 35.1941 8 H Isotropic = 29.6303 Anisotropy = 8.2464 XX= 30.0866 YX= -0.5254 ZX= -4.3521 XY= -0.5945 YY= 26.8826 ZY= 2.3112 XZ= -2.5024 YZ= 2.2828 ZZ= 31.9217 Eigenvalues: 25.7986 27.9644 35.1279 9 H Isotropic = 29.3144 Anisotropy = 9.3531 XX= 32.8910 YX= 5.2831 ZX= -1.0486 XY= 2.9040 YY= 29.0575 ZY= 0.8048 XZ= -1.0030 YZ= -0.2826 ZZ= 25.9947 Eigenvalues: 25.3863 27.0071 35.5498 10 H Isotropic = 32.2933 Anisotropy = 12.1116 XX= 32.0592 YX= -3.0651 ZX= -0.2157 XY= -1.8943 YY= 24.5159 ZY= -1.3019 XZ= 1.1427 YZ= 0.0793 ZZ= 40.3046 Eigenvalues: 23.7614 32.7507 40.3677 11 H Isotropic = 28.3047 Anisotropy = 7.5217 XX= 26.6688 YX= 0.9292 ZX= -1.4952 XY= 0.4605 YY= 28.5274 ZY= 4.8807 XZ= -2.2457 YZ= 3.1291 ZZ= 29.7180 Eigenvalues: 23.9204 27.6747 33.3192 12 H Isotropic = 28.3197 Anisotropy = 6.3435 XX= 29.0297 YX= -1.2243 ZX= 0.6907 XY= -3.2285 YY= 30.9309 ZY= -0.7755 XZ= 1.6417 YZ= -0.1976 ZZ= 24.9985 Eigenvalues: 24.6832 27.7272 32.5487 13 H Isotropic = 29.4145 Anisotropy = 6.3825 XX= 29.0633 YX= -1.2456 ZX= 1.4150 XY= -0.3628 YY= 27.0706 ZY= -3.1264 XZ= 0.6498 YZ= -2.3715 ZZ= 32.1096 Eigenvalues: 25.8272 28.7467 33.6695 14 H Isotropic = 28.9868 Anisotropy = 7.1691 XX= 27.4895 YX= -0.6492 ZX= 1.3651 XY= 1.2718 YY= 33.7505 ZY= -0.3318 XZ= 0.5644 YZ= 0.1329 ZZ= 25.7206 Eigenvalues: 25.2907 27.9036 33.7662 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11239 -14.31395 -10.21439 -10.19931 -10.19594 Alpha occ. eigenvalues -- -1.01722 -0.91497 -0.74540 -0.66917 -0.61672 Alpha occ. eigenvalues -- -0.51445 -0.48705 -0.46706 -0.45985 -0.41721 Alpha occ. eigenvalues -- -0.40809 -0.38006 -0.37530 -0.33021 -0.27401 Alpha occ. eigenvalues -- -0.24597 Alpha virt. eigenvalues -- -0.00255 0.01643 0.01916 0.02755 0.04456 Alpha virt. eigenvalues -- 0.05654 0.06062 0.07130 0.07968 0.08566 Alpha virt. eigenvalues -- 0.10714 0.12015 0.12985 0.14566 0.16440 Alpha virt. eigenvalues -- 0.17097 0.17757 0.18734 0.19267 0.19855 Alpha virt. eigenvalues -- 0.21063 0.22352 0.22426 0.23630 0.24516 Alpha virt. eigenvalues -- 0.25022 0.25278 0.25829 0.26896 0.28021 Alpha virt. eigenvalues -- 0.29520 0.32288 0.33663 0.41402 0.42155 Alpha virt. eigenvalues -- 0.43770 0.47494 0.48685 0.50818 0.50996 Alpha virt. eigenvalues -- 0.53122 0.55731 0.56455 0.58649 0.60149 Alpha virt. eigenvalues -- 0.62100 0.64410 0.65351 0.66194 0.66595 Alpha virt. eigenvalues -- 0.69839 0.71254 0.73528 0.75453 0.76228 Alpha virt. eigenvalues -- 0.76850 0.82594 0.86500 0.90298 0.91569 Alpha virt. eigenvalues -- 0.97465 1.00248 1.00870 1.03061 1.04188 Alpha virt. eigenvalues -- 1.06953 1.08791 1.12099 1.14473 1.17135 Alpha virt. eigenvalues -- 1.21998 1.24576 1.25979 1.28809 1.32082 Alpha virt. eigenvalues -- 1.34732 1.38071 1.42438 1.44096 1.45661 Alpha virt. eigenvalues -- 1.49971 1.52611 1.59785 1.64976 1.67767 Alpha virt. eigenvalues -- 1.72883 1.76291 1.77520 1.80717 1.82363 Alpha virt. eigenvalues -- 1.86084 1.88021 1.90710 1.94328 1.98225 Alpha virt. eigenvalues -- 2.02132 2.09104 2.15961 2.16531 2.19193 Alpha virt. eigenvalues -- 2.22368 2.23259 2.26054 2.28912 2.29846 Alpha virt. eigenvalues -- 2.32979 2.35861 2.37598 2.44652 2.45391 Alpha virt. eigenvalues -- 2.52728 2.53097 2.63499 2.67003 2.68734 Alpha virt. eigenvalues -- 2.69002 2.69883 2.74110 2.78911 2.81265 Alpha virt. eigenvalues -- 2.85941 2.92712 2.99749 3.10966 3.18530 Alpha virt. eigenvalues -- 3.25772 3.30818 3.33080 3.34038 3.35533 Alpha virt. eigenvalues -- 3.37245 3.39590 3.46439 3.48675 3.52134 Alpha virt. eigenvalues -- 3.54937 3.57494 3.59206 3.63528 3.67899 Alpha virt. eigenvalues -- 3.79773 3.92747 4.15852 4.18336 4.21793 Alpha virt. eigenvalues -- 4.23143 4.24686 4.47359 4.89754 4.97976 Alpha virt. eigenvalues -- 5.05407 5.10958 5.16743 5.20254 5.32129 Alpha virt. eigenvalues -- 5.40760 5.46340 5.76358 6.89624 7.02058 Alpha virt. eigenvalues -- 7.06008 7.17241 7.33797 23.89959 23.94216 Alpha virt. eigenvalues -- 24.06710 35.58061 49.96417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.791766 0.228652 -0.052000 -0.001366 0.018962 0.295028 2 C 0.228652 5.089726 0.254492 -0.012011 -0.034855 -0.149041 3 C -0.052000 0.254492 4.900404 0.202105 0.003903 0.009735 4 O -0.001366 -0.012011 0.202105 8.086094 0.286745 -0.002812 5 H 0.018962 -0.034855 0.003903 0.286745 0.432686 0.001106 6 C 0.295028 -0.149041 0.009735 -0.002812 0.001106 4.837030 7 H -0.035428 0.012069 0.000054 0.000082 0.000104 0.405277 8 H -0.045866 -0.018504 0.001124 -0.000435 0.000246 0.432689 9 H -0.068463 -0.000710 -0.000786 -0.000059 -0.000161 0.421230 10 H 0.346909 -0.026218 -0.009753 -0.003556 -0.000235 -0.024834 11 H -0.023284 -0.001403 0.385442 -0.055386 -0.003032 -0.001430 12 H 0.015190 -0.069706 0.454596 -0.055478 0.008089 0.000673 13 H -0.062751 0.437990 -0.043065 -0.007359 0.000217 0.003368 14 H -0.057144 0.418972 -0.052856 0.007484 -0.000238 0.000982 7 8 9 10 11 12 1 N -0.035428 -0.045866 -0.068463 0.346909 -0.023284 0.015190 2 C 0.012069 -0.018504 -0.000710 -0.026218 -0.001403 -0.069706 3 C 0.000054 0.001124 -0.000786 -0.009753 0.385442 0.454596 4 O 0.000082 -0.000435 -0.000059 -0.003556 -0.055386 -0.055478 5 H 0.000104 0.000246 -0.000161 -0.000235 -0.003032 0.008089 6 C 0.405277 0.432689 0.421230 -0.024834 -0.001430 0.000673 7 H 0.568897 -0.022706 -0.036557 -0.005803 0.000062 0.000013 8 H -0.022706 0.568623 -0.045488 0.008065 -0.000040 0.000018 9 H -0.036557 -0.045488 0.626729 -0.005870 0.000023 -0.000021 10 H -0.005803 0.008065 -0.005870 0.521024 0.007870 -0.000904 11 H 0.000062 -0.000040 0.000023 0.007870 0.654235 -0.052131 12 H 0.000013 0.000018 -0.000021 -0.000904 -0.052131 0.599834 13 H 0.000428 0.007565 -0.003276 0.010211 0.007575 -0.005987 14 H -0.000543 -0.002532 0.013421 -0.010324 -0.004060 -0.002022 13 14 1 N -0.062751 -0.057144 2 C 0.437990 0.418972 3 C -0.043065 -0.052856 4 O -0.007359 0.007484 5 H 0.000217 -0.000238 6 C 0.003368 0.000982 7 H 0.000428 -0.000543 8 H 0.007565 -0.002532 9 H -0.003276 0.013421 10 H 0.010211 -0.010324 11 H 0.007575 -0.004060 12 H -0.005987 -0.002022 13 H 0.592275 -0.048587 14 H -0.048587 0.647299 Mulliken charges: 1 1 N -0.350204 2 C -0.129454 3 C -0.053393 4 O -0.444049 5 H 0.286464 6 C -0.228999 7 H 0.114054 8 H 0.117241 9 H 0.099987 10 H 0.193418 11 H 0.085559 12 H 0.107836 13 H 0.111395 14 H 0.090147 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.156786 2 C 0.072087 3 C 0.140002 4 O -0.157585 6 C 0.102283 Electronic spatial extent (au): = 553.3760 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3491 Y= 1.4218 Z= 0.9015 Tot= 2.8901 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7436 YY= -32.9849 ZZ= -31.4776 XY= -3.3127 XZ= -0.4820 YZ= -0.4050 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0082 YY= 0.7504 ZZ= 2.2578 XY= -3.3127 XZ= -0.4820 YZ= -0.4050 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8978 YYY= -5.3040 ZZZ= 2.9624 XYY= -1.5988 XXY= 5.6096 XXZ= 2.5615 XZZ= 0.9920 YZZ= -0.8501 YYZ= 0.1893 XYZ= 1.3167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -558.5041 YYYY= -124.4147 ZZZZ= -67.8426 XXXY= -22.3119 XXXZ= 2.2802 YYYX= 5.9670 YYYZ= 0.8409 ZZZX= 2.3561 ZZZY= -0.2008 XXYY= -112.8637 XXZZ= -101.2680 YYZZ= -35.2115 XXYZ= -3.4251 YYXZ= 1.9954 ZZXY= -1.4032 N-N= 1.919742228236D+02 E-N=-9.670643835412D+02 KE= 2.487421730714D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\C3H9N1O1\ANZOVINO\22-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) NMR\\C3H9ON 2-methylaminoethanol confor mer 3\\0,1\N\C,1,1.463480659\C,2,1.522334108,1,109.4856656\O,3,1.41936 9976,2,111.4358143,1,-57.40083721,0\H,4,0.968605553,3,105.750943,2,39. 91322168,0\C,1,1.460141869,2,114.0636567,3,169.4156709,0\H,6,1.0911763 85,1,109.5645899,2,177.3384751,0\H,6,1.092222594,1,109.3608356,2,-64.7 2781942,0\H,6,1.100939956,1,113.7191944,2,55.89634198,0\H,1,1.01574710 3,2,109.2939223,3,-67.64093919,0\H,3,1.100784182,4,110.4140231,5,-82.3 581001,0\H,3,1.091714478,4,107.2714329,5,160.7424735,0\H,2,1.093967011 ,1,107.6702773,6,51.11529931,0\H,2,1.102566613,1,113.2307299,6,-67.481 30129,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-249.7835944\RMSD=2.132 e-09\Dipole=-0.8227926,0.7185601,-0.315486\Quadrupole=-2.3277513,0.562 504,1.7652473,2.14539,-0.9912307,0.5829994\PG=C01 [X(C3H9N1O1)]\\@ The archive entry for this job was punched. KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 2 minutes 26.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 27.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 22 18:04:38 2026.