Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324301/Gau-24054.inp" -scrdir="/scratch/webmo-13362/324301/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24055. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 26-Jan-2019 ****************************************** --------------------------------------- #N B3LYP/6-31G(d) NMR Geom=Connectivity --------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 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; -------------- Ethyl acrylate -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 O 3 B8 4 A7 5 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.45202 B2 1.34802 B3 1.46951 B4 1.33075 B5 1.08005 B6 1.07998 B7 1.07998 B8 1.21533 B9 1.53 B10 1.09006 B11 1.09135 B12 1.09135 B13 1.09088 B14 1.09088 A1 117.00216 A2 119.9997 A3 119.99784 A4 120.00371 A5 120.00404 A6 119.99812 A7 120.00378 A8 109.47141 A9 109.46955 A10 109.35679 A11 109.35679 A12 109.41823 A13 109.41823 D1 -180. D2 180. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 -60.13994 D10 60.13994 D11 -60.15595 D12 60.15595 1 tetrahedral angles replaced. 1 tetrahedral angles replaced. 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 1.452022 3 6 0 1.201071 0.000000 2.064055 4 6 0 1.277916 0.000000 3.531553 5 6 0 2.463618 0.000000 4.135706 6 1 0 2.520208 0.000000 5.214273 7 1 0 3.369412 0.000000 3.547574 8 1 0 0.372122 0.000000 4.119686 9 8 0 2.220320 0.000000 1.402113 10 6 0 -1.442499 0.000000 -0.510000 11 1 0 -1.442467 0.000000 -1.600063 12 1 0 -1.954422 -0.892965 -0.147245 13 1 0 -1.954422 0.892965 -0.147245 14 1 0 0.511986 0.892387 -0.362675 15 1 0 0.511986 -0.892387 -0.362675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.452022 0.000000 3 C 2.388073 1.348019 0.000000 4 C 3.755654 2.440803 1.469509 0.000000 5 C 4.813884 3.643017 2.426059 1.330747 0.000000 6 H 5.791381 4.528353 3.415259 2.091610 1.080051 7 H 4.892670 3.967906 2.627267 2.091557 1.079983 8 H 4.136458 2.693493 2.216478 1.079983 2.091557 9 O 2.625975 2.220881 1.215334 2.328656 2.744399 10 C 1.530001 2.435228 3.689746 4.871839 6.069624 11 H 2.154278 3.375787 4.518192 5.808096 6.939492 12 H 2.153795 2.678583 3.955297 4.977847 6.217728 13 H 2.153795 2.678583 3.955297 4.977847 6.217728 14 H 1.090879 2.086051 2.675857 4.067925 4.984040 15 H 1.090879 2.086051 2.675857 4.067925 4.984040 6 7 8 9 10 6 H 0.000000 7 H 1.870571 0.000000 8 H 2.410891 3.051403 0.000000 9 O 3.823937 2.433806 3.286493 0.000000 10 C 6.962065 6.294315 4.972609 4.131879 0.000000 11 H 7.882764 7.046442 6.000688 4.735935 1.090063 12 H 7.040283 6.541581 4.941346 4.541627 1.091349 13 H 7.040283 6.541581 4.941346 4.541627 1.091349 14 H 5.994302 4.924559 4.572469 2.613281 2.153618 15 H 5.994302 4.924559 4.572469 2.613281 2.153618 11 12 13 14 15 11 H 0.000000 12 H 1.780495 0.000000 13 H 1.780495 1.785931 0.000000 14 H 2.479389 3.052386 2.475799 0.000000 15 H 2.479389 2.475799 3.052386 1.784773 0.000000 Stoichiometry C5H8O2 Framework group CS[SG(C5H4O2),X(H4)] Deg. of freedom 25 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 -0.665011 -1.675417 0.000000 2 8 0 0.385875 -0.673416 0.000000 3 6 0 0.000000 0.618195 0.000000 4 6 0 1.009057 1.686492 0.000000 5 6 0 0.628086 2.961541 0.000000 6 1 0 1.369636 3.746787 0.000000 7 1 0 -0.422634 3.211245 0.000000 8 1 0 2.059777 1.436788 0.000000 9 8 0 -1.182430 0.899077 0.000000 10 6 0 -0.038688 -3.071349 0.000000 11 1 0 -0.827631 -3.823549 0.000000 12 1 0 0.577117 -3.191520 -0.892965 13 1 0 0.577117 -3.191520 0.892965 14 1 0 -1.280801 -1.555145 0.892387 15 1 0 -1.280801 -1.555145 -0.892387 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2628878 1.3043717 1.1602309 Standard basis: 6-31G(d) (6D, 7F) There are 89 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 89 symmetry adapted basis functions of A' symmetry. There are 32 symmetry adapted basis functions of A" symmetry. 121 basis functions, 228 primitive gaussians, 121 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 292.9531555636 Hartrees. NAtoms= 15 NActive= 15 NUniq= 13 SFac= 1.33D+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= 121 RedAO= T EigKep= 3.45D-03 NBF= 89 32 NBsUse= 121 1.00D-06 EigRej= -1.00D+00 NBFU= 89 32 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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') (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') 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.780293875 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 121 NBasis= 121 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 121 NOA= 27 NOB= 27 NVA= 94 NVB= 94 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= 15 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. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 8.46D-14 3.33D-08 XBig12= 9.28D+00 8.55D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 8.46D-14 3.33D-08 XBig12= 2.94D-02 1.18D-01. 3 vectors produced by pass 2 Test12= 8.46D-14 3.33D-08 XBig12= 2.24D-04 6.74D-03. 3 vectors produced by pass 3 Test12= 8.46D-14 3.33D-08 XBig12= 7.05D-07 4.36D-04. 3 vectors produced by pass 4 Test12= 8.46D-14 3.33D-08 XBig12= 1.64D-09 1.16D-05. 3 vectors produced by pass 5 Test12= 8.46D-14 3.33D-08 XBig12= 1.99D-12 3.38D-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 = 127.6325 Anisotropy = 55.8789 XX= 140.6231 YX= 20.7186 ZX= 0.0000 XY= 29.8395 YY= 138.5463 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 103.7280 Eigenvalues: 103.7280 114.2843 164.8851 2 O Isotropic = 134.3190 Anisotropy = 145.2793 XX= 3.2916 YX= -130.2309 ZX= 0.0000 XY= -16.2176 YY= 207.6428 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 192.0225 Eigenvalues: -20.2374 192.0225 231.1718 3 C Isotropic = 32.2141 Anisotropy = 81.0153 XX= 59.7620 YX= -9.6144 ZX= 0.0000 XY= -39.5637 YY= -49.3440 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 86.2243 Eigenvalues: -54.6296 65.0475 86.2243 4 C Isotropic = 72.5276 Anisotropy = 126.8069 XX= -19.0017 YX= -32.0966 ZX= 0.0000 XY= -32.7489 YY= 79.5190 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 157.0655 Eigenvalues: -28.7144 89.2317 157.0655 5 C Isotropic = 60.8624 Anisotropy = 171.1255 XX= -40.4819 YX= -28.2288 ZX= 0.0000 XY= -37.0875 YY= 48.1230 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 174.9461 Eigenvalues: -51.2182 58.8593 174.9461 6 H Isotropic = 26.4479 Anisotropy = 4.4023 XX= 24.0073 YX= -2.1263 ZX= 0.0000 XY= -1.1725 YY= 28.8767 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 26.4598 Eigenvalues: 23.5012 26.4598 29.3828 7 H Isotropic = 25.3543 Anisotropy = 6.1044 XX= 22.2760 YX= 0.1499 ZX= 0.0000 XY= -2.3006 YY= 29.2621 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.5247 Eigenvalues: 22.1142 24.5247 29.4239 8 H Isotropic = 26.5007 Anisotropy = 5.3178 XX= 24.6882 YX= 0.6768 ZX= 0.0000 XY= -0.9067 YY= 30.0434 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 24.7705 Eigenvalues: 24.6857 24.7705 30.0459 9 O Isotropic = -64.8411 Anisotropy = 603.3208 XX= -305.0296 YX= 63.4331 ZX= 0.0000 XY= 40.7702 YY= -226.8665 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 337.3728 Eigenvalues: -331.0783 -200.8178 337.3728 10 C Isotropic = 174.5829 Anisotropy = 18.8236 XX= 176.6518 YX= -7.0176 ZX= 0.0000 XY= -0.4743 YY= 185.7930 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 161.3038 Eigenvalues: 161.3038 175.3129 187.1319 11 H Isotropic = 31.2940 Anisotropy = 8.5098 XX= 31.3538 YX= 3.2407 ZX= 0.0000 XY= 3.6969 YY= 34.8236 ZY= 0.0000 XZ= 0.0000 YZ= 0.0000 ZZ= 27.7045 Eigenvalues: 27.7045 29.2102 36.9671 12 H Isotropic = 30.8669 Anisotropy = 7.5809 XX= 30.1509 YX= -1.5007 ZX= -3.9223 XY= -2.1739 YY= 30.4341 ZY= 2.0034 XZ= -3.0528 YZ= 1.7116 ZZ= 32.0155 Eigenvalues: 27.4223 29.2575 35.9208 13 H Isotropic = 30.8669 Anisotropy = 7.5809 XX= 30.1509 YX= -1.5007 ZX= 3.9223 XY= -2.1739 YY= 30.4341 ZY= -2.0034 XZ= 3.0528 YZ= -1.7116 ZZ= 32.0155 Eigenvalues: 27.4223 29.2575 35.9208 14 H Isotropic = 28.1196 Anisotropy = 5.2663 XX= 28.5639 YX= -0.0467 ZX= -4.2801 XY= 1.0976 YY= 29.4286 ZY= -0.5069 XZ= -3.3715 YZ= -0.2193 ZZ= 26.3664 Eigenvalues: 23.4846 29.2438 31.6305 15 H Isotropic = 28.1196 Anisotropy = 5.2663 XX= 28.5639 YX= -0.0467 ZX= 4.2801 XY= 1.0976 YY= 29.4286 ZY= 0.5069 XZ= 3.3715 YZ= 0.2193 ZZ= 26.3664 Eigenvalues: 23.4846 29.2438 31.6305 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18658 -19.11992 -10.30876 -10.24267 -10.20379 Alpha occ. eigenvalues -- -10.20257 -10.18521 -1.09514 -1.00084 -0.79616 Alpha occ. eigenvalues -- -0.76819 -0.66458 -0.60567 -0.55143 -0.51808 Alpha occ. eigenvalues -- -0.49003 -0.46000 -0.43938 -0.42183 -0.40768 Alpha occ. eigenvalues -- -0.39844 -0.37538 -0.36540 -0.33913 -0.29700 Alpha occ. eigenvalues -- -0.27804 -0.26316 Alpha virt. eigenvalues -- -0.04356 0.09370 0.10068 0.11502 0.12927 Alpha virt. eigenvalues -- 0.15073 0.15597 0.15872 0.17099 0.19254 Alpha virt. eigenvalues -- 0.19832 0.22586 0.28432 0.31066 0.34745 Alpha virt. eigenvalues -- 0.35610 0.51737 0.51738 0.52746 0.54252 Alpha virt. eigenvalues -- 0.54633 0.57167 0.58743 0.60189 0.63714 Alpha virt. eigenvalues -- 0.64889 0.66723 0.69660 0.71213 0.76103 Alpha virt. eigenvalues -- 0.81121 0.85127 0.85277 0.86670 0.87977 Alpha virt. eigenvalues -- 0.88831 0.90434 0.90743 0.94500 0.96680 Alpha virt. eigenvalues -- 0.98352 0.99470 1.05814 1.08523 1.10853 Alpha virt. eigenvalues -- 1.18587 1.25081 1.28311 1.32370 1.35044 Alpha virt. eigenvalues -- 1.37110 1.41663 1.45000 1.52831 1.59388 Alpha virt. eigenvalues -- 1.65937 1.67758 1.70485 1.77653 1.82944 Alpha virt. eigenvalues -- 1.85680 1.91363 1.92347 1.94229 1.98528 Alpha virt. eigenvalues -- 2.00480 2.00674 2.04263 2.10899 2.14363 Alpha virt. eigenvalues -- 2.16487 2.21113 2.26986 2.31658 2.33073 Alpha virt. eigenvalues -- 2.34085 2.37399 2.51285 2.53567 2.61080 Alpha virt. eigenvalues -- 2.64973 2.68688 2.74017 2.84560 2.95608 Alpha virt. eigenvalues -- 3.12466 3.18909 3.96450 4.08742 4.17246 Alpha virt. eigenvalues -- 4.21534 4.32686 4.42519 4.49528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.806098 0.203234 -0.015531 0.005104 -0.000171 0.000001 2 O 0.203234 8.288085 0.255092 -0.072101 0.003868 -0.000033 3 C -0.015531 0.255092 4.262996 0.396062 -0.020383 0.004084 4 C 0.005104 -0.072101 0.396062 4.993611 0.617294 -0.027882 5 C -0.000171 0.003868 -0.020383 0.617294 5.028948 0.357866 6 H 0.000001 -0.000033 0.004084 -0.027882 0.357866 0.549661 7 H -0.000022 0.000308 -0.011856 -0.033051 0.363016 -0.033477 8 H -0.000260 0.002371 -0.031124 0.348946 -0.052166 -0.005996 9 O 0.003238 -0.094744 0.557179 -0.091136 -0.005870 0.000536 10 C 0.365955 -0.039546 0.003884 -0.000016 0.000000 0.000000 11 H -0.029438 0.002549 -0.000012 0.000003 0.000000 0.000000 12 H -0.030705 0.001199 -0.000035 -0.000010 0.000000 0.000000 13 H -0.030705 0.001199 -0.000035 -0.000010 0.000000 0.000000 14 H 0.376009 -0.034256 -0.003108 0.000117 0.000015 0.000000 15 H 0.376009 -0.034256 -0.003108 0.000117 0.000015 0.000000 7 8 9 10 11 12 1 C -0.000022 -0.000260 0.003238 0.365955 -0.029438 -0.030705 2 O 0.000308 0.002371 -0.094744 -0.039546 0.002549 0.001199 3 C -0.011856 -0.031124 0.557179 0.003884 -0.000012 -0.000035 4 C -0.033051 0.348946 -0.091136 -0.000016 0.000003 -0.000010 5 C 0.363016 -0.052166 -0.005870 0.000000 0.000000 0.000000 6 H -0.033477 -0.005996 0.000536 0.000000 0.000000 0.000000 7 H 0.506833 0.005634 0.016710 0.000000 0.000000 0.000000 8 H 0.005634 0.582994 0.003594 -0.000027 0.000000 0.000004 9 O 0.016710 0.003594 8.087066 0.001046 0.000020 -0.000013 10 C 0.000000 -0.000027 0.001046 5.103657 0.367968 0.372522 11 H 0.000000 0.000000 0.000020 0.367968 0.557837 -0.026794 12 H 0.000000 0.000004 -0.000013 0.372522 -0.026794 0.551907 13 H 0.000000 0.000004 -0.000013 0.372522 -0.026794 -0.028656 14 H -0.000002 0.000005 0.006057 -0.043550 -0.000228 0.005373 15 H -0.000002 0.000005 0.006057 -0.043550 -0.000228 -0.005851 13 14 15 1 C -0.030705 0.376009 0.376009 2 O 0.001199 -0.034256 -0.034256 3 C -0.000035 -0.003108 -0.003108 4 C -0.000010 0.000117 0.000117 5 C 0.000000 0.000015 0.000015 6 H 0.000000 0.000000 0.000000 7 H 0.000000 -0.000002 -0.000002 8 H 0.000004 0.000005 0.000005 9 O -0.000013 0.006057 0.006057 10 C 0.372522 -0.043550 -0.043550 11 H -0.026794 -0.000228 -0.000228 12 H -0.028656 0.005373 -0.005851 13 H 0.551907 -0.005851 0.005373 14 H -0.005851 0.580505 -0.041862 15 H 0.005373 -0.041862 0.580505 Mulliken charges: 1 1 C -0.028819 2 O -0.482965 3 C 0.605897 4 C -0.137048 5 C -0.292433 6 H 0.155241 7 H 0.185910 8 H 0.146017 9 O -0.489727 10 C -0.460865 11 H 0.155118 12 H 0.161060 13 H 0.161060 14 H 0.160777 15 H 0.160777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.292736 2 O -0.482965 3 C 0.605897 4 C 0.008969 5 C 0.048717 9 O -0.489727 10 C 0.016373 Electronic spatial extent (au): = 1014.2712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3208 Y= -0.6246 Z= 0.0000 Tot= 1.4611 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8063 YY= -33.7928 ZZ= -41.7118 XY= 5.1805 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3693 YY= 5.6442 ZZ= -2.2749 XY= 5.1805 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4871 YYY= 10.7227 ZZZ= 0.0000 XYY= 0.6636 XXY= -0.2782 XXZ= 0.0000 XZZ= -2.5542 YZZ= -4.1952 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.8474 YYYY= -1016.1904 ZZZZ= -51.7695 XXXY= -60.3748 XXXZ= 0.0000 YYYX= -45.8516 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -202.8342 XXZZ= -40.8590 YYZZ= -198.7998 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -27.7838 N-N= 2.929531555636D+02 E-N=-1.392685650926D+03 KE= 3.426754044064D+02 Symmetry A' KE= 3.281804592361D+02 Symmetry A" KE= 1.449494517031D+01 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\C5H8O2\AVANAARTSEN\26-Jan-2019 \0\\#N B3LYP/6-31G(d) NMR Geom=Connectivity\\Ethyl acrylate\\0,1\C\O,1 ,1.452021888\C,2,1.34801939,1,117.0021553\C,3,1.469508941,2,119.999703 8,1,-180.,0\C,4,1.33074715,3,119.9978423,2,180.,0\H,5,1.080050746,4,12 0.0037122,3,180.,0\H,5,1.079982889,4,120.0040406,3,0.,0\H,4,1.07998288 7,3,119.9981171,2,0.,0\O,3,1.215333787,4,120.0037806,5,0.,0\C,1,1.5300 01491,2,109.47122063,3,180.,0\H,10,1.090062539,1,109.4695457,2,179.999 9991,0\H,10,1.091349445,1,109.3567853,2,-60.13993965,0\H,10,1.09134944 5,1,109.3567853,2,60.13993965,0\H,1,1.090879012,2,109.4182271,3,-60.15 595277,0\H,1,1.090879012,2,109.4182271,3,60.15595277,0\\Version=EM64L- G09RevD.01\State=1-A'\HF=-345.7802939\RMSD=5.689e-09\Dipole=-0.536452, 0.,0.2065237\Quadrupole=-2.8420984,-1.6913194,4.5334177,0.,3.5301827,0 .\PG=CS [SG(C5H4O2),X(H4)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 34.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 26 18:45:27 2019.